Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/632224/Gau-9354.inp" -scrdir="/scratch/webmo-13362/632224/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 9355. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 23-Jul-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=ethanol) Geom=Connec tivity ---------------------------------------------------------------------- 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=4,6=6,7=112,11=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=4,6=6,7=112,11=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; -------------------------------- C14H12O2 benzoin M (PCM=ethanol) -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 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 8 A8 3 D7 0 H 6 B10 7 A9 8 D8 0 H 5 B11 4 A10 3 D9 0 H 4 B12 5 A11 6 D10 0 O 2 B13 1 A12 3 D11 0 C 1 B14 2 A13 3 D12 0 C 15 B15 1 A14 2 D13 0 C 16 B16 15 A15 1 D14 0 C 17 B17 16 A16 15 D15 0 C 18 B18 17 A17 16 D16 0 C 15 B19 16 A18 17 D17 0 H 20 B20 15 A19 16 D18 0 H 19 B21 20 A20 15 D19 0 H 18 B22 19 A21 20 D20 0 H 17 B23 18 A22 19 D21 0 H 16 B24 15 A23 20 D22 0 O 1 B25 2 A24 3 D23 0 H 26 B26 1 A25 2 D24 0 H 1 B27 2 A26 3 D25 0 Variables: B1 1.54745 B2 1.49278 B3 1.4 B4 1.38986 B5 1.39192 B6 1.3941 B7 1.40116 B8 1.08218 B9 1.08318 B10 1.08344 B11 1.08306 B12 1.08084 B13 1.2163 B14 1.51139 B15 1.39439 B16 1.39253 B17 1.3912 B18 1.3935 B19 1.39624 B20 1.08304 B21 1.08366 B22 1.08352 B23 1.08354 B24 1.08479 B25 1.43125 B26 0.96578 B27 1.09738 A1 118.44809 A2 122.7846 A3 120.30777 A4 120.14312 A5 119.98045 A6 119.04849 A7 118.84396 A8 119.9574 A9 120.02399 A10 119.76426 A11 119.20622 A12 120.44182 A13 113.20645 A14 119.9013 A15 120.65023 A16 119.98381 A17 119.68608 A18 119.04151 A19 119.59006 A20 119.77936 A21 120.14357 A22 120.17209 A23 119.68141 A24 105.73106 A25 108.08513 A26 106.53508 D1 -12.05832 D2 -177.96002 D3 -0.73098 D4 0.32944 D5 0.48498 D6 -179.99574 D7 179.5372 D8 -179.75396 D9 179.51848 D10 179.20645 D11 -178.91142 D12 -125.38669 D13 -100.27943 D14 179.66955 D15 0.41985 D16 -0.08098 D17 -0.44327 D18 -179.54172 D19 -179.91502 D20 -179.95949 D21 -179.55737 D22 179.38364 D23 -1.08858 D24 175.54574 D25 115.90584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5474 estimate D2E/DX2 ! ! R2 R(1,15) 1.5114 estimate D2E/DX2 ! ! R3 R(1,26) 1.4313 estimate D2E/DX2 ! ! R4 R(1,28) 1.0974 estimate D2E/DX2 ! ! R5 R(2,3) 1.4928 estimate D2E/DX2 ! ! R6 R(2,14) 1.2163 estimate D2E/DX2 ! ! R7 R(3,4) 1.4 estimate D2E/DX2 ! ! R8 R(3,8) 1.4012 estimate D2E/DX2 ! ! R9 R(4,5) 1.3899 estimate D2E/DX2 ! ! R10 R(4,13) 1.0808 estimate D2E/DX2 ! ! R11 R(5,6) 1.3919 estimate D2E/DX2 ! ! R12 R(5,12) 1.0831 estimate D2E/DX2 ! ! R13 R(6,7) 1.3941 estimate D2E/DX2 ! ! R14 R(6,11) 1.0834 estimate D2E/DX2 ! ! R15 R(7,8) 1.3868 estimate D2E/DX2 ! ! R16 R(7,10) 1.0832 estimate D2E/DX2 ! ! R17 R(8,9) 1.0822 estimate D2E/DX2 ! ! R18 R(15,16) 1.3944 estimate D2E/DX2 ! ! R19 R(15,20) 1.3962 estimate D2E/DX2 ! ! R20 R(16,17) 1.3925 estimate D2E/DX2 ! ! R21 R(16,25) 1.0848 estimate D2E/DX2 ! ! R22 R(17,18) 1.3912 estimate D2E/DX2 ! ! R23 R(17,24) 1.0835 estimate D2E/DX2 ! ! R24 R(18,19) 1.3935 estimate D2E/DX2 ! ! R25 R(18,23) 1.0835 estimate D2E/DX2 ! ! R26 R(19,20) 1.3904 estimate D2E/DX2 ! ! R27 R(19,22) 1.0837 estimate D2E/DX2 ! ! R28 R(20,21) 1.083 estimate D2E/DX2 ! ! R29 R(26,27) 0.9658 estimate D2E/DX2 ! ! A1 A(2,1,15) 113.2065 estimate D2E/DX2 ! ! A2 A(2,1,26) 105.7311 estimate D2E/DX2 ! ! A3 A(2,1,28) 106.5351 estimate D2E/DX2 ! ! A4 A(15,1,26) 113.0587 estimate D2E/DX2 ! ! A5 A(15,1,28) 108.1238 estimate D2E/DX2 ! ! A6 A(26,1,28) 109.9788 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.4481 estimate D2E/DX2 ! ! A8 A(1,2,14) 120.4418 estimate D2E/DX2 ! ! A9 A(3,2,14) 121.1009 estimate D2E/DX2 ! ! A10 A(2,3,4) 122.7846 estimate D2E/DX2 ! ! A11 A(2,3,8) 118.1493 estimate D2E/DX2 ! ! A12 A(4,3,8) 119.0485 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.3078 estimate D2E/DX2 ! ! A14 A(3,4,13) 120.486 estimate D2E/DX2 ! ! A15 A(5,4,13) 119.2062 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.1431 estimate D2E/DX2 ! ! A17 A(4,5,12) 119.7643 estimate D2E/DX2 ! ! A18 A(6,5,12) 120.0922 estimate D2E/DX2 ! ! A19 A(5,6,7) 119.9805 estimate D2E/DX2 ! ! A20 A(5,6,11) 119.9955 estimate D2E/DX2 ! ! A21 A(7,6,11) 120.024 estimate D2E/DX2 ! ! A22 A(6,7,8) 119.9412 estimate D2E/DX2 ! ! A23 A(6,7,10) 120.1013 estimate D2E/DX2 ! ! A24 A(8,7,10) 119.9574 estimate D2E/DX2 ! ! A25 A(3,8,7) 120.5741 estimate D2E/DX2 ! ! A26 A(3,8,9) 118.844 estimate D2E/DX2 ! ! A27 A(7,8,9) 120.5818 estimate D2E/DX2 ! ! A28 A(1,15,16) 119.9013 estimate D2E/DX2 ! ! A29 A(1,15,20) 121.0571 estimate D2E/DX2 ! ! A30 A(16,15,20) 119.0415 estimate D2E/DX2 ! ! A31 A(15,16,17) 120.6502 estimate D2E/DX2 ! ! A32 A(15,16,25) 119.6814 estimate D2E/DX2 ! ! A33 A(17,16,25) 119.6681 estimate D2E/DX2 ! ! A34 A(16,17,18) 119.9838 estimate D2E/DX2 ! ! A35 A(16,17,24) 119.842 estimate D2E/DX2 ! ! A36 A(18,17,24) 120.1721 estimate D2E/DX2 ! ! A37 A(17,18,19) 119.6861 estimate D2E/DX2 ! ! A38 A(17,18,23) 120.1698 estimate D2E/DX2 ! ! A39 A(19,18,23) 120.1436 estimate D2E/DX2 ! ! A40 A(18,19,20) 120.2147 estimate D2E/DX2 ! ! A41 A(18,19,22) 120.0058 estimate D2E/DX2 ! ! A42 A(20,19,22) 119.7794 estimate D2E/DX2 ! ! A43 A(15,20,19) 120.4219 estimate D2E/DX2 ! ! A44 A(15,20,21) 119.5901 estimate D2E/DX2 ! ! A45 A(19,20,21) 119.9872 estimate D2E/DX2 ! ! A46 A(1,26,27) 108.0851 estimate D2E/DX2 ! ! D1 D(15,1,2,3) -125.3867 estimate D2E/DX2 ! ! D2 D(15,1,2,14) 55.7019 estimate D2E/DX2 ! ! D3 D(26,1,2,3) -1.0886 estimate D2E/DX2 ! ! D4 D(26,1,2,14) 180.0 estimate D2E/DX2 ! ! D5 D(28,1,2,3) 115.9058 estimate D2E/DX2 ! ! D6 D(28,1,2,14) -63.0056 estimate D2E/DX2 ! ! D7 D(2,1,15,16) -100.2794 estimate D2E/DX2 ! ! D8 D(2,1,15,20) 79.8357 estimate D2E/DX2 ! ! D9 D(26,1,15,16) 139.5146 estimate D2E/DX2 ! ! D10 D(26,1,15,20) -40.3703 estimate D2E/DX2 ! ! D11 D(28,1,15,16) 17.5053 estimate D2E/DX2 ! ! D12 D(28,1,15,20) -162.3796 estimate D2E/DX2 ! ! D13 D(2,1,26,27) 175.5457 estimate D2E/DX2 ! ! D14 D(15,1,26,27) -60.0638 estimate D2E/DX2 ! ! D15 D(28,1,26,27) 60.8996 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -12.0583 estimate D2E/DX2 ! ! D17 D(1,2,3,8) 169.4834 estimate D2E/DX2 ! ! D18 D(14,2,3,4) 166.8456 estimate D2E/DX2 ! ! D19 D(14,2,3,8) -11.6126 estimate D2E/DX2 ! ! D20 D(2,3,4,5) -177.96 estimate D2E/DX2 ! ! D21 D(2,3,4,13) 2.1034 estimate D2E/DX2 ! ! D22 D(8,3,4,5) 0.485 estimate D2E/DX2 ! ! D23 D(8,3,4,13) -179.4516 estimate D2E/DX2 ! ! D24 D(2,3,8,7) 178.6776 estimate D2E/DX2 ! ! D25 D(2,3,8,9) -1.4784 estimate D2E/DX2 ! ! D26 D(4,3,8,7) 0.1603 estimate D2E/DX2 ! ! D27 D(4,3,8,9) -179.9957 estimate D2E/DX2 ! ! D28 D(3,4,5,6) -0.731 estimate D2E/DX2 ! ! D29 D(3,4,5,12) 179.5185 estimate D2E/DX2 ! ! D30 D(13,4,5,6) 179.2064 estimate D2E/DX2 ! ! D31 D(13,4,5,12) -0.5441 estimate D2E/DX2 ! ! D32 D(4,5,6,7) 0.3294 estimate D2E/DX2 ! ! D33 D(4,5,6,11) -179.6025 estimate D2E/DX2 ! ! D34 D(12,5,6,7) -179.9208 estimate D2E/DX2 ! ! D35 D(12,5,6,11) 0.1472 estimate D2E/DX2 ! ! D36 D(5,6,7,8) 0.3141 estimate D2E/DX2 ! ! D37 D(5,6,7,10) -179.7822 estimate D2E/DX2 ! ! D38 D(11,6,7,8) -179.754 estimate D2E/DX2 ! ! D39 D(11,6,7,10) 0.1498 estimate D2E/DX2 ! ! D40 D(6,7,8,3) -0.5589 estimate D2E/DX2 ! ! D41 D(6,7,8,9) 179.5998 estimate D2E/DX2 ! ! D42 D(10,7,8,3) 179.5372 estimate D2E/DX2 ! ! D43 D(10,7,8,9) -0.3041 estimate D2E/DX2 ! ! D44 D(1,15,16,17) 179.6696 estimate D2E/DX2 ! ! D45 D(1,15,16,25) -0.5035 estimate D2E/DX2 ! ! D46 D(20,15,16,17) -0.4433 estimate D2E/DX2 ! ! D47 D(20,15,16,25) 179.3836 estimate D2E/DX2 ! ! D48 D(1,15,20,19) -179.9815 estimate D2E/DX2 ! ! D49 D(1,15,20,21) 0.3441 estimate D2E/DX2 ! ! D50 D(16,15,20,19) 0.1327 estimate D2E/DX2 ! ! D51 D(16,15,20,21) -179.5417 estimate D2E/DX2 ! ! D52 D(15,16,17,18) 0.4199 estimate D2E/DX2 ! ! D53 D(15,16,17,24) 179.898 estimate D2E/DX2 ! ! D54 D(25,16,17,18) -179.4071 estimate D2E/DX2 ! ! D55 D(25,16,17,24) 0.071 estimate D2E/DX2 ! ! D56 D(16,17,18,19) -0.081 estimate D2E/DX2 ! ! D57 D(16,17,18,23) 179.651 estimate D2E/DX2 ! ! D58 D(24,17,18,19) -179.5574 estimate D2E/DX2 ! ! D59 D(24,17,18,23) 0.1747 estimate D2E/DX2 ! ! D60 D(17,18,19,20) -0.2274 estimate D2E/DX2 ! ! D61 D(17,18,19,22) 179.8892 estimate D2E/DX2 ! ! D62 D(23,18,19,20) -179.9595 estimate D2E/DX2 ! ! D63 D(23,18,19,22) 0.1571 estimate D2E/DX2 ! ! D64 D(18,19,20,15) 0.2013 estimate D2E/DX2 ! ! D65 D(18,19,20,21) 179.8744 estimate D2E/DX2 ! ! D66 D(22,19,20,15) -179.915 estimate D2E/DX2 ! ! D67 D(22,19,20,21) -0.2419 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= 152 maximum allowed number of steps= 168. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.547448 3 6 0 1.312530 0.000000 2.258554 4 6 0 2.527370 -0.245883 1.607635 5 6 0 3.715657 -0.275191 2.327924 6 6 0 3.706802 -0.044843 3.700624 7 6 0 2.503201 0.209134 4.356631 8 6 0 1.315109 0.225490 3.641446 9 1 0 0.374185 0.415149 4.141241 10 1 0 2.494456 0.392139 5.424202 11 1 0 4.635297 -0.061884 4.258705 12 1 0 4.649535 -0.473954 1.816658 13 1 0 2.553347 -0.414048 0.540272 14 8 0 -1.048440 -0.019922 2.163704 15 6 0 -0.804418 1.132482 -0.595555 16 6 0 -2.094813 0.895279 -1.067713 17 6 0 -2.852320 1.928648 -1.613117 18 6 0 -2.319499 3.210904 -1.698811 19 6 0 -1.027992 3.453969 -1.235381 20 6 0 -0.276132 2.421795 -0.685391 21 1 0 0.728015 2.614391 -0.328209 22 1 0 -0.607168 4.450404 -1.301248 23 1 0 -2.904157 4.015980 -2.127807 24 1 0 -3.853048 1.729272 -1.977606 25 1 0 -2.511760 -0.104640 -1.012223 26 8 0 1.377395 0.026173 -0.388044 27 1 0 1.419163 -0.044347 -1.350340 28 1 0 -0.459613 -0.946290 -0.312318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547448 0.000000 3 C 2.612241 1.492785 0.000000 4 C 3.005419 2.540016 1.399997 0.000000 5 C 4.393298 3.806702 2.419827 1.389857 0.000000 6 C 5.238035 4.287022 2.795374 2.410826 1.391921 7 C 5.028915 3.768456 2.421438 2.786505 2.412525 8 C 3.878206 2.482979 1.401157 2.414158 2.781843 9 H 4.178784 2.653323 2.144142 3.390033 3.863952 10 H 5.983147 4.626587 3.401771 3.869669 3.394643 11 H 6.294949 5.370356 3.878816 3.391959 2.149222 12 H 5.014285 4.681376 3.399340 2.144596 1.083064 13 H 2.642520 2.775864 2.159527 1.080841 2.136807 14 O 2.404421 1.216304 2.362958 3.625836 4.773757 15 C 1.511387 2.553834 3.729601 4.225487 5.564112 16 C 2.515905 3.468261 4.845159 5.461164 6.830952 17 C 3.802310 4.673819 6.004623 6.636482 7.970385 18 C 4.309981 5.121345 6.257977 6.809853 8.049258 19 C 3.809572 4.553110 5.442015 5.866194 7.007566 20 C 2.532016 3.305588 4.129861 4.498233 5.682269 21 H 2.733637 3.298960 3.723982 3.894398 4.932620 22 H 4.676322 5.318817 6.013611 6.351537 7.361314 23 H 5.393495 6.170067 7.290316 7.849744 9.060332 24 H 4.663399 5.501124 6.900625 7.580562 8.935365 25 H 2.710071 3.587730 5.033302 5.681236 7.068691 26 O 1.431251 2.375717 2.647523 2.319308 3.596494 27 H 1.959441 3.226944 3.610742 3.165178 4.342442 28 H 1.097384 2.136689 3.262719 3.619234 4.985392 6 7 8 9 10 6 C 0.000000 7 C 1.394097 0.000000 8 C 2.407650 1.386838 0.000000 9 H 3.392944 2.149777 1.082175 0.000000 10 H 2.152082 1.083178 2.144027 2.478319 0.000000 11 H 1.083443 2.151482 3.389283 4.289339 2.479459 12 H 2.149932 3.394823 3.864902 4.947000 4.290554 13 H 3.384463 3.867230 3.399930 4.289906 4.950371 14 O 4.997507 4.180377 2.798270 2.474631 4.832469 15 C 6.339901 6.026364 4.823609 4.933650 6.904212 16 C 7.568329 7.143951 5.852552 5.784434 7.966147 17 C 8.669060 8.202209 6.919440 6.768578 8.970660 18 C 8.721817 8.302857 7.116278 7.012730 9.047481 19 C 7.682715 7.366742 6.300527 6.333134 8.132188 20 C 6.417569 6.167865 5.106596 5.267439 7.008765 21 H 5.672406 5.557362 4.670084 4.993780 6.414745 22 H 7.989762 7.724918 6.780506 6.845949 8.445191 23 H 9.703900 9.261724 8.090383 7.938165 9.965444 24 H 9.619829 9.101389 7.781064 7.552265 9.842027 25 H 7.802885 7.353427 6.034116 5.929338 8.169245 26 O 4.706207 4.879842 4.034897 4.655336 5.929921 27 H 5.544865 5.814544 5.000157 5.608973 6.873223 28 H 5.854513 5.649102 4.489427 4.731059 6.589809 11 12 13 14 15 11 H 0.000000 12 H 2.476611 0.000000 13 H 4.276129 2.454944 0.000000 14 O 6.057694 5.726562 3.970358 0.000000 15 C 7.387885 6.176164 3.867356 3.000183 0.000000 16 C 8.636045 7.461945 5.089729 3.517748 1.394388 17 C 9.721364 8.591489 6.272683 4.616848 2.421408 18 C 9.724830 8.631578 6.472897 5.193540 2.798657 19 C 8.638232 7.548366 5.562418 4.860259 2.418401 20 C 7.398303 6.237613 4.189297 3.830899 1.396239 21 H 6.593109 5.432923 3.641091 4.037949 2.148459 22 H 8.874528 7.848793 6.086291 5.673132 3.397869 23 H 10.689241 9.632059 7.518520 6.176509 3.882172 24 H 10.684185 9.567892 7.209399 5.298675 3.400054 25 H 8.880594 7.708639 5.306721 3.497857 2.149210 26 O 5.675734 3.977152 1.561547 3.521111 2.455054 27 H 6.465695 4.544199 2.235502 4.293970 2.626583 28 H 6.901777 5.555091 3.176180 2.708424 2.126125 16 17 18 19 20 16 C 0.000000 17 C 1.392528 0.000000 18 C 2.410578 1.391195 0.000000 19 C 2.777249 2.407792 1.393498 0.000000 20 C 2.404999 2.782196 2.413516 1.390383 0.000000 21 H 3.386823 3.865234 3.394365 2.147419 1.083044 22 H 3.860898 3.390756 2.150928 1.083658 2.145720 23 H 3.393761 2.150477 1.083517 2.152272 3.395365 24 H 2.148218 1.083540 2.150519 3.392111 3.865713 25 H 1.084787 2.147396 3.391342 3.862003 3.389355 26 O 3.643285 4.796948 5.052489 4.272430 2.926017 27 H 3.648397 4.712465 4.969475 4.270831 3.065623 28 H 2.576020 3.960100 4.760651 4.531819 3.393648 21 22 23 24 25 21 H 0.000000 22 H 2.469910 0.000000 23 H 4.289018 2.479533 0.000000 24 H 4.948746 4.289261 2.480320 0.000000 25 H 4.284524 4.945647 4.286958 2.468653 0.000000 26 O 2.669111 4.934192 6.105492 5.725800 3.941097 27 H 2.931097 4.930640 5.981790 5.597803 3.945899 28 H 3.753554 5.488539 5.822020 4.631114 2.325844 26 27 28 26 O 0.000000 27 H 0.965780 0.000000 28 H 2.079908 2.328260 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 0.564523 -0.118284 -1.097255 2 6 0 -0.456048 0.883342 -0.505837 3 6 0 -1.806752 0.378035 -0.120258 4 6 0 -2.276482 -0.887942 -0.489915 5 6 0 -3.559665 -1.290055 -0.138563 6 6 0 -4.381345 -0.440993 0.597223 7 6 0 -3.919791 0.818395 0.977246 8 6 0 -2.644473 1.226251 0.615945 9 1 0 -2.278045 2.204117 0.899867 10 1 0 -4.556274 1.479320 1.552868 11 1 0 -5.378892 -0.759425 0.875342 12 1 0 -3.916865 -2.268345 -0.435855 13 1 0 -1.646707 -1.564372 -1.050310 14 8 0 -0.164892 2.057511 -0.379543 15 6 0 1.879656 -0.137985 -0.352724 16 6 0 2.977894 0.553039 -0.863289 17 6 0 4.195009 0.551069 -0.186709 18 6 0 4.326081 -0.152266 1.006423 19 6 0 3.234830 -0.850927 1.519141 20 6 0 2.018887 -0.842072 0.844924 21 1 0 1.173725 -1.388031 1.245688 22 1 0 3.331658 -1.401997 2.447182 23 1 0 5.273308 -0.160490 1.532449 24 1 0 5.040407 1.091137 -0.596207 25 1 0 2.884131 1.095236 -1.798165 26 8 0 -0.096017 -1.387987 -1.102057 27 1 0 0.486792 -2.027513 -1.531093 28 1 0 0.760085 0.206525 -2.127064 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3794667 0.2784693 0.2680481 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1001.7270842853 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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= 504 RedAO= T EigKep= 1.14D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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= 14718675. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 555. Iteration 1 A*A^-1 deviation from orthogonality is 3.52D-15 for 2120 1078. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 555. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1725 177. Error on total polarization charges = 0.01831 SCF Done: E(RB3LYP) = -691.337946882 A.U. after 15 cycles NFock= 15 Conv=0.18D-08 -V/T= 2.0038 ********************************************************************** 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.14414 -19.12691 -10.27637 -10.25022 -10.19384 Alpha occ. eigenvalues -- -10.18948 -10.18491 -10.18453 -10.18311 -10.18251 Alpha occ. eigenvalues -- -10.18195 -10.18172 -10.18107 -10.18058 -10.17540 Alpha occ. eigenvalues -- -10.16715 -1.06648 -1.05205 -0.87159 -0.86822 Alpha occ. eigenvalues -- -0.78867 -0.77206 -0.75823 -0.75625 -0.71603 Alpha occ. eigenvalues -- -0.64280 -0.62238 -0.61908 -0.60176 -0.56670 Alpha occ. eigenvalues -- -0.54070 -0.52911 -0.51134 -0.50185 -0.48195 Alpha occ. eigenvalues -- -0.46719 -0.45915 -0.44833 -0.44163 -0.43872 Alpha occ. eigenvalues -- -0.43233 -0.43064 -0.40491 -0.39396 -0.38099 Alpha occ. eigenvalues -- -0.37143 -0.36475 -0.36019 -0.35529 -0.32464 Alpha occ. eigenvalues -- -0.30693 -0.27267 -0.26824 -0.26609 -0.26381 Alpha occ. eigenvalues -- -0.25919 Alpha virt. eigenvalues -- -0.07556 -0.02947 -0.02372 -0.01878 -0.00246 Alpha virt. eigenvalues -- 0.01037 0.01496 0.02017 0.02229 0.02777 Alpha virt. eigenvalues -- 0.03410 0.04101 0.04304 0.04650 0.05216 Alpha virt. eigenvalues -- 0.05839 0.06238 0.07030 0.07342 0.07986 Alpha virt. eigenvalues -- 0.08373 0.08769 0.09277 0.10256 0.10738 Alpha virt. eigenvalues -- 0.11323 0.11554 0.12009 0.12180 0.12916 Alpha virt. eigenvalues -- 0.13352 0.13627 0.13968 0.14391 0.14726 Alpha virt. eigenvalues -- 0.15050 0.15668 0.15911 0.16290 0.16659 Alpha virt. eigenvalues -- 0.17008 0.17256 0.17584 0.17827 0.18218 Alpha virt. eigenvalues -- 0.18930 0.19258 0.19699 0.19928 0.20289 Alpha virt. eigenvalues -- 0.20537 0.20718 0.20832 0.21230 0.21720 Alpha virt. eigenvalues -- 0.22067 0.22493 0.22724 0.23079 0.23153 Alpha virt. eigenvalues -- 0.23298 0.23957 0.24321 0.24531 0.25300 Alpha virt. eigenvalues -- 0.25528 0.25927 0.26352 0.26576 0.26625 Alpha virt. eigenvalues -- 0.27854 0.28290 0.28596 0.29098 0.29913 Alpha virt. eigenvalues -- 0.30734 0.30852 0.31305 0.31505 0.31993 Alpha virt. eigenvalues -- 0.32667 0.32993 0.33523 0.33810 0.34327 Alpha virt. eigenvalues -- 0.34812 0.35101 0.35741 0.37215 0.38060 Alpha virt. eigenvalues -- 0.38793 0.41348 0.41984 0.42559 0.43940 Alpha virt. eigenvalues -- 0.45443 0.46381 0.48609 0.49413 0.49873 Alpha virt. eigenvalues -- 0.50226 0.50770 0.51295 0.51329 0.52048 Alpha virt. eigenvalues -- 0.52274 0.52615 0.52996 0.53410 0.54198 Alpha virt. eigenvalues -- 0.54479 0.55108 0.55434 0.55656 0.56865 Alpha virt. eigenvalues -- 0.57013 0.58094 0.59183 0.59755 0.60423 Alpha virt. eigenvalues -- 0.61941 0.62589 0.63148 0.63334 0.63734 Alpha virt. eigenvalues -- 0.64281 0.64287 0.64642 0.65173 0.65451 Alpha virt. eigenvalues -- 0.65734 0.66441 0.67386 0.67812 0.68982 Alpha virt. eigenvalues -- 0.69338 0.69540 0.70331 0.71334 0.72228 Alpha virt. eigenvalues -- 0.72786 0.73363 0.73572 0.75038 0.75230 Alpha virt. eigenvalues -- 0.76056 0.76892 0.77064 0.77644 0.78147 Alpha virt. eigenvalues -- 0.79114 0.79600 0.79896 0.80858 0.80962 Alpha virt. eigenvalues -- 0.81058 0.81622 0.82173 0.82479 0.82754 Alpha virt. eigenvalues -- 0.83684 0.83805 0.84076 0.85104 0.85505 Alpha virt. eigenvalues -- 0.86115 0.87049 0.88730 0.90460 0.91482 Alpha virt. eigenvalues -- 0.93533 0.94022 0.94681 0.96156 0.99470 Alpha virt. eigenvalues -- 1.00141 1.01462 1.02043 1.04515 1.05072 Alpha virt. eigenvalues -- 1.06298 1.08297 1.09023 1.09950 1.10201 Alpha virt. eigenvalues -- 1.11770 1.12930 1.15874 1.16459 1.17683 Alpha virt. eigenvalues -- 1.18509 1.19087 1.19733 1.20322 1.21549 Alpha virt. eigenvalues -- 1.22194 1.23236 1.23590 1.23890 1.25392 Alpha virt. eigenvalues -- 1.26044 1.27896 1.28574 1.31549 1.32087 Alpha virt. eigenvalues -- 1.32748 1.33027 1.33256 1.33889 1.34400 Alpha virt. eigenvalues -- 1.34807 1.35481 1.36426 1.36845 1.37929 Alpha virt. eigenvalues -- 1.39616 1.40048 1.40841 1.42407 1.45109 Alpha virt. eigenvalues -- 1.46065 1.48591 1.48954 1.50046 1.51681 Alpha virt. eigenvalues -- 1.52234 1.52944 1.53526 1.55421 1.55931 Alpha virt. eigenvalues -- 1.57209 1.58346 1.59003 1.62149 1.62834 Alpha virt. eigenvalues -- 1.63847 1.65126 1.65786 1.66698 1.68675 Alpha virt. eigenvalues -- 1.70495 1.71722 1.73037 1.74966 1.76783 Alpha virt. eigenvalues -- 1.78421 1.78709 1.79557 1.80072 1.85229 Alpha virt. eigenvalues -- 1.85281 1.86744 1.92084 1.94356 1.94526 Alpha virt. eigenvalues -- 1.95751 2.00758 2.00982 2.04202 2.07110 Alpha virt. eigenvalues -- 2.08462 2.13244 2.13980 2.15384 2.18320 Alpha virt. eigenvalues -- 2.19417 2.22457 2.23642 2.24835 2.29802 Alpha virt. eigenvalues -- 2.33566 2.33949 2.34306 2.35695 2.38282 Alpha virt. eigenvalues -- 2.40053 2.43920 2.49984 2.57996 2.59997 Alpha virt. eigenvalues -- 2.61198 2.63447 2.64464 2.66157 2.66320 Alpha virt. eigenvalues -- 2.66849 2.67109 2.67649 2.72479 2.73372 Alpha virt. eigenvalues -- 2.73822 2.74911 2.75493 2.77053 2.77176 Alpha virt. eigenvalues -- 2.78000 2.78683 2.81031 2.83478 2.83818 Alpha virt. eigenvalues -- 2.84043 2.84157 2.85268 2.88330 2.89778 Alpha virt. eigenvalues -- 2.91623 2.93466 2.96279 2.96951 2.98242 Alpha virt. eigenvalues -- 2.98757 3.01607 3.02133 3.04324 3.08399 Alpha virt. eigenvalues -- 3.09502 3.10651 3.11607 3.12807 3.12986 Alpha virt. eigenvalues -- 3.14158 3.14644 3.16286 3.17550 3.18494 Alpha virt. eigenvalues -- 3.20554 3.22839 3.25195 3.27011 3.28990 Alpha virt. eigenvalues -- 3.29491 3.29637 3.29883 3.30176 3.30992 Alpha virt. eigenvalues -- 3.31480 3.32332 3.34351 3.35792 3.35949 Alpha virt. eigenvalues -- 3.37890 3.39218 3.40564 3.41902 3.43687 Alpha virt. eigenvalues -- 3.44843 3.46003 3.47622 3.47967 3.48514 Alpha virt. eigenvalues -- 3.49370 3.52080 3.53039 3.55270 3.55868 Alpha virt. eigenvalues -- 3.56491 3.57426 3.58392 3.58829 3.59012 Alpha virt. eigenvalues -- 3.60080 3.60486 3.61296 3.62016 3.63070 Alpha virt. eigenvalues -- 3.64588 3.65505 3.66145 3.67035 3.69224 Alpha virt. eigenvalues -- 3.70024 3.71763 3.73874 3.75346 3.76235 Alpha virt. eigenvalues -- 3.76505 3.77666 3.78970 3.80295 3.80987 Alpha virt. eigenvalues -- 3.81605 3.83473 3.86896 3.87438 3.89132 Alpha virt. eigenvalues -- 3.90802 3.92037 3.93221 3.94015 3.94291 Alpha virt. eigenvalues -- 3.95243 3.96235 3.97755 4.00379 4.01514 Alpha virt. eigenvalues -- 4.04455 4.08329 4.10380 4.10557 4.12676 Alpha virt. eigenvalues -- 4.19320 4.21391 4.27610 4.35879 4.53275 Alpha virt. eigenvalues -- 4.54473 4.56442 4.59224 4.65254 4.66961 Alpha virt. eigenvalues -- 4.82785 4.82960 4.87248 4.92568 5.11164 Alpha virt. eigenvalues -- 5.14375 5.29419 5.30118 5.39243 5.57265 Alpha virt. eigenvalues -- 5.85109 6.08074 6.82243 6.86815 6.94167 Alpha virt. eigenvalues -- 7.03499 7.08920 7.11106 7.23766 7.25626 Alpha virt. eigenvalues -- 7.36150 7.41431 23.66117 23.69812 23.89717 Alpha virt. eigenvalues -- 23.99094 24.00109 24.01142 24.04969 24.08216 Alpha virt. eigenvalues -- 24.10758 24.11190 24.12812 24.15736 24.19197 Alpha virt. eigenvalues -- 24.20808 50.01916 50.08865 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.637064 -1.478230 -0.147290 0.756747 -0.496253 0.032899 2 C -1.478230 10.233393 -4.295550 0.628196 1.434850 -0.142464 3 C -0.147290 -4.295550 11.501504 -0.727159 -1.529742 -0.579112 4 C 0.756747 0.628196 -0.727159 10.051747 -2.742617 0.428501 5 C -0.496253 1.434850 -1.529742 -2.742617 10.345106 -0.105919 6 C 0.032899 -0.142464 -0.579112 0.428501 -0.105919 5.450541 7 C -0.302973 0.130836 -0.048510 -0.710975 0.748870 0.168841 8 C -0.651035 -0.663637 0.083697 -0.957417 -1.535459 0.513370 9 H -0.002052 0.011500 -0.093667 0.011413 -0.005457 0.028584 10 H 0.000299 -0.001480 0.032730 -0.006808 0.024048 -0.082487 11 H -0.000139 0.002604 -0.003828 0.014366 -0.063116 0.446055 12 H 0.001434 -0.001297 0.035046 -0.085801 0.472364 -0.093203 13 H 0.025727 0.005731 -0.137045 0.537944 -0.055211 0.036118 14 O 0.169154 0.063439 0.086190 -0.105019 -0.059297 0.003357 15 C -3.040574 0.080417 0.577515 -0.447310 0.025858 -0.009830 16 C 1.016145 0.652580 -0.913195 0.329146 0.140026 -0.004240 17 C -0.304031 -0.014254 -0.002541 -0.039140 -0.015379 -0.000136 18 C 0.003002 0.020793 -0.003170 0.006151 0.003583 0.000018 19 C -0.739416 -0.049428 0.288618 -0.172472 -0.041345 0.000420 20 C 0.149811 -0.663593 0.946324 -0.187317 -0.241971 0.010696 21 H -0.011112 -0.000410 0.003802 -0.000174 -0.000510 -0.000235 22 H 0.000494 0.000700 -0.000804 0.000439 0.000038 0.000005 23 H 0.001588 -0.000665 0.000042 -0.000056 -0.000004 0.000000 24 H 0.004249 0.000259 -0.000084 0.000021 0.000000 0.000000 25 H -0.029311 0.003934 -0.001734 -0.000117 0.000216 -0.000023 26 O 0.034320 -0.015438 -0.128712 -0.188933 0.192867 -0.004820 27 H 0.039339 -0.012936 0.011379 0.012979 -0.022081 -0.000600 28 H 0.351685 -0.017410 0.015547 -0.026780 0.007732 -0.001386 7 8 9 10 11 12 1 C -0.302973 -0.651035 -0.002052 0.000299 -0.000139 0.001434 2 C 0.130836 -0.663637 0.011500 -0.001480 0.002604 -0.001297 3 C -0.048510 0.083697 -0.093667 0.032730 -0.003828 0.035046 4 C -0.710975 -0.957417 0.011413 -0.006808 0.014366 -0.085801 5 C 0.748870 -1.535459 -0.005457 0.024048 -0.063116 0.472364 6 C 0.168841 0.513370 0.028584 -0.082487 0.446055 -0.093203 7 C 6.292805 -0.513317 -0.043119 0.460605 -0.078072 0.030861 8 C -0.513317 9.156070 0.430513 -0.083539 0.022729 -0.016257 9 H -0.043119 0.430513 0.540102 -0.005678 -0.000304 0.000091 10 H 0.460605 -0.083539 -0.005678 0.560354 -0.005253 -0.000376 11 H -0.078072 0.022729 -0.000304 -0.005253 0.562249 -0.004811 12 H 0.030861 -0.016257 0.000091 -0.000376 -0.004811 0.563117 13 H -0.005656 0.014154 -0.000439 0.000108 -0.000480 -0.005443 14 O 0.023029 0.026739 0.007580 0.000199 -0.000013 0.000027 15 C 0.073601 0.229478 -0.000617 -0.000103 0.000089 -0.000132 16 C 0.006638 -0.064974 0.001417 -0.000012 0.000008 0.000014 17 C 0.003215 0.004364 0.000186 -0.000001 0.000000 0.000005 18 C 0.000320 0.004167 0.000013 0.000002 -0.000001 -0.000000 19 C 0.007750 0.117893 -0.000343 -0.000007 -0.000010 0.000007 20 C -0.016407 0.070049 -0.000857 0.000109 -0.000111 0.000246 21 H 0.000659 0.000526 0.000002 0.000000 0.000000 0.000000 22 H -0.000001 -0.000061 0.000000 0.000000 -0.000000 0.000000 23 H -0.000001 0.000013 0.000000 -0.000000 0.000000 -0.000000 24 H 0.000001 0.000041 -0.000000 0.000000 -0.000000 -0.000000 25 H 0.000126 0.000779 0.000000 0.000000 -0.000000 0.000000 26 O 0.001604 0.036235 0.000496 -0.000019 0.000117 0.000439 27 H 0.000664 -0.003199 -0.000002 0.000001 -0.000002 0.000026 28 H 0.004137 0.016100 0.000053 -0.000001 0.000000 0.000001 13 14 15 16 17 18 1 C 0.025727 0.169154 -3.040574 1.016145 -0.304031 0.003002 2 C 0.005731 0.063439 0.080417 0.652580 -0.014254 0.020793 3 C -0.137045 0.086190 0.577515 -0.913195 -0.002541 -0.003170 4 C 0.537944 -0.105019 -0.447310 0.329146 -0.039140 0.006151 5 C -0.055211 -0.059297 0.025858 0.140026 -0.015379 0.003583 6 C 0.036118 0.003357 -0.009830 -0.004240 -0.000136 0.000018 7 C -0.005656 0.023029 0.073601 0.006638 0.003215 0.000320 8 C 0.014154 0.026739 0.229478 -0.064974 0.004364 0.004167 9 H -0.000439 0.007580 -0.000617 0.001417 0.000186 0.000013 10 H 0.000108 0.000199 -0.000103 -0.000012 -0.000001 0.000002 11 H -0.000480 -0.000013 0.000089 0.000008 0.000000 -0.000001 12 H -0.005443 0.000027 -0.000132 0.000014 0.000005 -0.000000 13 H 0.569343 0.000455 -0.016614 0.006681 -0.000201 0.000372 14 O 0.000455 8.289196 0.107950 -0.050540 -0.030194 -0.007328 15 C -0.016614 0.107950 10.649133 -2.863534 0.626403 -0.938370 16 C 0.006681 -0.050540 -2.863534 11.016149 -0.838029 0.608262 17 C -0.000201 -0.030194 0.626403 -0.838029 6.269809 0.086536 18 C 0.000372 -0.007328 -0.938370 0.608262 0.086536 5.563527 19 C -0.003534 0.008886 0.331094 -1.366979 0.577160 0.233461 20 C -0.005246 -0.033125 -0.056332 -2.238432 -0.437934 0.133029 21 H 0.000004 0.000129 -0.047587 0.048452 -0.014653 0.027667 22 H 0.000000 -0.000003 0.036567 -0.006121 0.025262 -0.090094 23 H 0.000000 0.000002 -0.009176 0.028483 -0.083807 0.460742 24 H 0.000000 -0.000031 0.001679 -0.042384 0.439555 -0.070531 25 H 0.000000 -0.000382 -0.101809 0.497795 -0.067840 0.030352 26 O -0.114912 0.008436 -0.002042 0.107123 -0.015568 0.013154 27 H 0.011448 -0.000774 -0.000820 -0.027019 0.001859 0.001015 28 H -0.001792 -0.010924 -0.074573 0.082622 0.008474 0.002067 19 20 21 22 23 24 1 C -0.739416 0.149811 -0.011112 0.000494 0.001588 0.004249 2 C -0.049428 -0.663593 -0.000410 0.000700 -0.000665 0.000259 3 C 0.288618 0.946324 0.003802 -0.000804 0.000042 -0.000084 4 C -0.172472 -0.187317 -0.000174 0.000439 -0.000056 0.000021 5 C -0.041345 -0.241971 -0.000510 0.000038 -0.000004 0.000000 6 C 0.000420 0.010696 -0.000235 0.000005 0.000000 0.000000 7 C 0.007750 -0.016407 0.000659 -0.000001 -0.000001 0.000001 8 C 0.117893 0.070049 0.000526 -0.000061 0.000013 0.000041 9 H -0.000343 -0.000857 0.000002 0.000000 0.000000 -0.000000 10 H -0.000007 0.000109 0.000000 0.000000 -0.000000 0.000000 11 H -0.000010 -0.000111 0.000000 -0.000000 0.000000 -0.000000 12 H 0.000007 0.000246 0.000000 0.000000 -0.000000 -0.000000 13 H -0.003534 -0.005246 0.000004 0.000000 0.000000 0.000000 14 O 0.008886 -0.033125 0.000129 -0.000003 0.000002 -0.000031 15 C 0.331094 -0.056332 -0.047587 0.036567 -0.009176 0.001679 16 C -1.366979 -2.238432 0.048452 -0.006121 0.028483 -0.042384 17 C 0.577160 -0.437934 -0.014653 0.025262 -0.083807 0.439555 18 C 0.233461 0.133029 0.027667 -0.090094 0.460742 -0.070531 19 C 6.921654 -0.051826 -0.105692 0.448610 -0.086491 0.025937 20 C -0.051826 8.820806 0.440776 -0.073321 0.032060 -0.016548 21 H -0.105692 0.440776 0.541574 -0.005222 -0.000366 0.000085 22 H 0.448610 -0.073321 -0.005222 0.561085 -0.005062 -0.000357 23 H -0.086491 0.032060 -0.000366 -0.005062 0.561443 -0.005048 24 H 0.025937 -0.016548 0.000085 -0.000357 -0.005048 0.560528 25 H -0.005856 0.008761 -0.000359 0.000091 -0.000385 -0.005314 26 O 0.051521 -0.155424 0.003539 0.000089 -0.000008 0.000041 27 H 0.004425 0.039225 -0.000553 -0.000001 -0.000002 0.000001 28 H 0.003052 -0.044662 -0.000119 0.000025 -0.000005 -0.000056 25 26 27 28 1 C -0.029311 0.034320 0.039339 0.351685 2 C 0.003934 -0.015438 -0.012936 -0.017410 3 C -0.001734 -0.128712 0.011379 0.015547 4 C -0.000117 -0.188933 0.012979 -0.026780 5 C 0.000216 0.192867 -0.022081 0.007732 6 C -0.000023 -0.004820 -0.000600 -0.001386 7 C 0.000126 0.001604 0.000664 0.004137 8 C 0.000779 0.036235 -0.003199 0.016100 9 H 0.000000 0.000496 -0.000002 0.000053 10 H 0.000000 -0.000019 0.000001 -0.000001 11 H -0.000000 0.000117 -0.000002 0.000000 12 H 0.000000 0.000439 0.000026 0.000001 13 H 0.000000 -0.114912 0.011448 -0.001792 14 O -0.000382 0.008436 -0.000774 -0.010924 15 C -0.101809 -0.002042 -0.000820 -0.074573 16 C 0.497795 0.107123 -0.027019 0.082622 17 C -0.067840 -0.015568 0.001859 0.008474 18 C 0.030352 0.013154 0.001015 0.002067 19 C -0.005856 0.051521 0.004425 0.003052 20 C 0.008761 -0.155424 0.039225 -0.044662 21 H -0.000359 0.003539 -0.000553 -0.000119 22 H 0.000091 0.000089 -0.000001 0.000025 23 H -0.000385 -0.000008 -0.000002 -0.000005 24 H -0.005314 0.000041 0.000001 -0.000056 25 H 0.556966 0.000334 0.000258 0.007005 26 O 0.000334 8.420316 0.198831 -0.044176 27 H 0.000258 0.198831 0.448936 -0.004010 28 H 0.007005 -0.044176 -0.004010 0.575316 Mulliken charges: 1 1 C -0.021541 2 C 0.087559 3 C 1.029748 4 C -0.379554 5 C -0.481202 6 C -0.094947 7 C -0.235532 8 C -0.238024 9 H 0.120585 10 H 0.107312 11 H 0.107922 12 H 0.103640 13 H 0.138487 14 O -0.497138 15 C 0.869638 16 C -0.126083 17 C -0.179121 18 C -0.088740 19 C -0.397088 20 C -0.428783 21 H 0.119773 22 H 0.107639 23 H 0.106701 24 H 0.107955 25 H 0.106511 26 O -0.399410 27 H 0.301616 28 H 0.152075 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130534 2 C 0.087559 3 C 1.029748 4 C -0.241067 5 C -0.377562 6 C 0.012975 7 C -0.128220 8 C -0.117439 14 O -0.497138 15 C 0.869638 16 C -0.019572 17 C -0.071165 18 C 0.017961 19 C -0.289449 20 C -0.309010 26 O -0.097794 Electronic spatial extent (au): = 4178.2356 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8183 Y= -3.9561 Z= -0.9970 Tot= 4.1610 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.4157 YY= -96.2559 ZZ= -87.4258 XY= 0.7460 XZ= -3.7111 YZ= 2.4664 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.9501 YY= -8.8901 ZZ= -0.0600 XY= 0.7460 XZ= -3.7111 YZ= 2.4664 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2225 YYY= -30.7884 ZZZ= -15.0408 XYY= -10.5167 XXY= 3.9866 XXZ= 24.9171 XZZ= 15.6760 YZZ= -5.9507 YYZ= -5.0941 XYZ= -15.8467 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4159.0575 YYYY= -676.3766 ZZZZ= -495.7099 XXXY= 105.7681 XXXZ= -50.0146 YYYX= 3.7512 YYYZ= 43.0638 ZZZX= 5.2485 ZZZY= -1.8318 XXYY= -868.2871 XXZZ= -836.1882 YYZZ= -174.1777 XXYZ= -8.3734 YYXZ= -13.3590 ZZXY= -23.4873 N-N= 1.001727084285D+03 E-N=-3.614656210501D+03 KE= 6.887472891602D+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 0.002336335 -0.002364289 0.004973324 2 6 0.007611372 -0.000261038 0.001411481 3 6 -0.001623281 -0.000514007 -0.001198995 4 6 0.027682587 -0.008632672 0.015576327 5 6 -0.002100873 0.001964491 0.009274891 6 6 0.002899260 0.000018781 -0.000660402 7 6 -0.001645316 0.000238586 0.000463032 8 6 -0.000049669 0.000393715 0.001701461 9 1 -0.000152268 0.000036967 0.000352564 10 1 -0.000079410 0.000001301 0.000151384 11 1 0.000167283 0.000125905 0.000935966 12 1 0.000210311 -0.000274141 -0.000194517 13 1 0.011752182 -0.005844813 0.025273419 14 8 -0.005152142 0.000607161 -0.003886946 15 6 -0.002182652 0.001730991 -0.000122702 16 6 -0.001111218 -0.000536825 0.000078509 17 6 0.000366305 -0.000080740 0.000125600 18 6 0.000239839 0.000127491 0.000115767 19 6 -0.000411586 0.000200530 -0.000109356 20 6 0.000665446 0.000116963 0.000904208 21 1 0.000273292 0.000177613 -0.000103375 22 1 0.000058832 -0.000126218 0.000026019 23 1 0.000073983 -0.000023691 0.000014123 24 1 0.000086530 -0.000058540 0.000036520 25 1 0.000238143 0.000332093 -0.000079048 26 8 -0.039103819 0.011299676 -0.053686699 27 1 -0.001924309 0.001271955 -0.003671472 28 1 0.000874843 0.000072754 0.002298917 ------------------------------------------------------------------- Cartesian Forces: Max 0.053686699 RMS 0.008945824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.197767599 RMS 0.028038374 Search for a local minimum. Step number 1 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00486 0.00615 0.00861 0.01278 Eigenvalues --- 0.01530 0.01710 0.02097 0.02149 0.02155 Eigenvalues --- 0.02167 0.02174 0.02177 0.02181 0.02186 Eigenvalues --- 0.02189 0.02194 0.02194 0.02197 0.02201 Eigenvalues --- 0.02202 0.02210 0.02224 0.05561 0.06171 Eigenvalues --- 0.08314 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18538 0.20290 0.21999 Eigenvalues --- 0.22000 0.22000 0.22000 0.23472 0.23478 Eigenvalues --- 0.24991 0.24996 0.25000 0.25000 0.27869 Eigenvalues --- 0.31212 0.33146 0.33973 0.35422 0.35556 Eigenvalues --- 0.35570 0.35573 0.35582 0.35613 0.35627 Eigenvalues --- 0.35629 0.35733 0.35893 0.40810 0.41999 Eigenvalues --- 0.42431 0.42484 0.42489 0.45944 0.46221 Eigenvalues --- 0.46493 0.46643 0.46950 0.46994 0.47134 Eigenvalues --- 0.47655 0.54248 0.97040 RFO step: Lambda=-2.36527163D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.444 Iteration 1 RMS(Cart)= 0.22193738 RMS(Int)= 0.01042715 Iteration 2 RMS(Cart)= 0.05841481 RMS(Int)= 0.00068102 Iteration 3 RMS(Cart)= 0.00155133 RMS(Int)= 0.00019585 Iteration 4 RMS(Cart)= 0.00000078 RMS(Int)= 0.00019585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92425 0.04920 0.00000 0.04241 0.04241 2.96667 R2 2.85611 0.00195 0.00000 0.00158 0.00158 2.85769 R3 2.70467 -0.02370 0.00000 -0.01633 -0.01633 2.68834 R4 2.07375 -0.00108 0.00000 -0.00084 -0.00084 2.07292 R5 2.82095 0.05720 0.00000 0.04473 0.04473 2.86568 R6 2.29848 0.00246 0.00000 0.00091 0.00091 2.29939 R7 2.64561 0.02424 0.00000 0.01605 0.01608 2.66169 R8 2.64780 0.01143 0.00000 0.00760 0.00764 2.65545 R9 2.62645 0.00721 0.00000 0.00475 0.00474 2.63119 R10 2.04249 -0.02377 0.00000 -0.01773 -0.01773 2.02477 R11 2.63035 -0.00848 0.00000 -0.00559 -0.00563 2.62472 R12 2.04669 0.00032 0.00000 0.00024 0.00024 2.04694 R13 2.63446 -0.01017 0.00000 -0.00692 -0.00696 2.62751 R14 2.04741 0.00062 0.00000 0.00047 0.00047 2.04788 R15 2.62074 -0.00256 0.00000 -0.00182 -0.00181 2.61893 R16 2.04691 0.00015 0.00000 0.00011 0.00011 2.04702 R17 2.04501 0.00030 0.00000 0.00023 0.00023 2.04524 R18 2.63501 0.00028 0.00000 0.00018 0.00018 2.63520 R19 2.63851 0.00047 0.00000 0.00031 0.00031 2.63882 R20 2.63150 -0.00027 0.00000 -0.00017 -0.00017 2.63132 R21 2.04995 -0.00040 0.00000 -0.00030 -0.00030 2.04965 R22 2.62898 0.00026 0.00000 0.00015 0.00015 2.62913 R23 2.04759 -0.00008 0.00000 -0.00006 -0.00006 2.04753 R24 2.63333 -0.00024 0.00000 -0.00016 -0.00016 2.63317 R25 2.04755 -0.00006 0.00000 -0.00005 -0.00005 2.04750 R26 2.62744 -0.00001 0.00000 -0.00000 -0.00000 2.62744 R27 2.04782 -0.00009 0.00000 -0.00007 -0.00007 2.04775 R28 2.04666 0.00025 0.00000 0.00019 0.00019 2.04684 R29 1.82506 0.00348 0.00000 0.00199 0.00199 1.82705 A1 1.97583 -0.04374 0.00000 -0.04167 -0.04117 1.93465 A2 1.84536 0.09500 0.00000 0.10268 0.10263 1.94798 A3 1.85939 -0.01275 0.00000 -0.01435 -0.01506 1.84433 A4 1.97325 -0.04325 0.00000 -0.04342 -0.04274 1.93050 A5 1.88712 0.01683 0.00000 0.00840 0.00764 1.89475 A6 1.91949 -0.01054 0.00000 -0.00988 -0.01064 1.90886 A7 2.06731 0.19777 0.00000 0.18058 0.18056 2.24787 A8 2.10211 -0.10540 0.00000 -0.09620 -0.09622 2.00589 A9 2.11361 -0.09225 0.00000 -0.08419 -0.08421 2.02940 A10 2.14300 0.12273 0.00000 0.11162 0.11155 2.25455 A11 2.06209 -0.08949 0.00000 -0.08215 -0.08218 1.97991 A12 2.07779 -0.03335 0.00000 -0.02967 -0.02960 2.04819 A13 2.09977 0.00652 0.00000 0.00718 0.00719 2.10696 A14 2.10288 0.01040 0.00000 0.01172 0.01170 2.11458 A15 2.08054 -0.01692 0.00000 -0.01889 -0.01890 2.06164 A16 2.09689 0.00983 0.00000 0.00922 0.00917 2.10606 A17 2.09028 -0.00501 0.00000 -0.00471 -0.00469 2.08559 A18 2.09600 -0.00482 0.00000 -0.00450 -0.00447 2.09153 A19 2.09405 -0.00681 0.00000 -0.00812 -0.00820 2.08586 A20 2.09432 0.00415 0.00000 0.00490 0.00493 2.09925 A21 2.09481 0.00266 0.00000 0.00323 0.00326 2.09808 A22 2.09337 0.00118 0.00000 -0.00032 -0.00034 2.09303 A23 2.09616 -0.00051 0.00000 0.00025 0.00026 2.09642 A24 2.09365 -0.00067 0.00000 0.00008 0.00009 2.09374 A25 2.10441 0.02264 0.00000 0.02173 0.02177 2.12619 A26 2.07422 -0.01108 0.00000 -0.01059 -0.01062 2.06360 A27 2.10455 -0.01156 0.00000 -0.01114 -0.01116 2.09339 A28 2.09267 0.00098 0.00000 0.00088 0.00088 2.09355 A29 2.11284 -0.00146 0.00000 -0.00135 -0.00135 2.11149 A30 2.07767 0.00048 0.00000 0.00048 0.00048 2.07814 A31 2.10574 -0.00055 0.00000 -0.00052 -0.00052 2.10523 A32 2.08883 0.00021 0.00000 0.00019 0.00019 2.08903 A33 2.08860 0.00034 0.00000 0.00033 0.00033 2.08893 A34 2.09411 0.00024 0.00000 0.00022 0.00022 2.09433 A35 2.09164 -0.00019 0.00000 -0.00019 -0.00019 2.09145 A36 2.09740 -0.00004 0.00000 -0.00002 -0.00002 2.09738 A37 2.08892 0.00019 0.00000 0.00016 0.00016 2.08908 A38 2.09736 -0.00005 0.00000 -0.00003 -0.00003 2.09733 A39 2.09690 -0.00014 0.00000 -0.00013 -0.00013 2.09677 A40 2.09814 -0.00005 0.00000 -0.00005 -0.00005 2.09809 A41 2.09450 0.00013 0.00000 0.00014 0.00014 2.09464 A42 2.09054 -0.00008 0.00000 -0.00009 -0.00009 2.09045 A43 2.10176 -0.00031 0.00000 -0.00028 -0.00028 2.10148 A44 2.08724 0.00033 0.00000 0.00034 0.00034 2.08758 A45 2.09417 -0.00002 0.00000 -0.00006 -0.00006 2.09411 A46 1.88644 -0.00367 0.00000 -0.00412 -0.00412 1.88233 D1 -2.18841 -0.00241 0.00000 -0.01070 -0.01020 -2.19861 D2 0.97218 -0.00802 0.00000 -0.02098 -0.02044 0.95174 D3 -0.01900 -0.01701 0.00000 -0.01874 -0.01925 -0.03824 D4 3.14159 -0.02262 0.00000 -0.02902 -0.02949 3.11210 D5 2.02294 0.01027 0.00000 0.01220 0.01216 2.03509 D6 -1.09965 0.00466 0.00000 0.00193 0.00191 -1.09774 D7 -1.75021 0.03048 0.00000 0.03645 0.03664 -1.71357 D8 1.39340 0.03022 0.00000 0.03600 0.03619 1.42958 D9 2.43499 -0.03001 0.00000 -0.03556 -0.03571 2.39927 D10 -0.70459 -0.03026 0.00000 -0.03601 -0.03616 -0.74076 D11 0.30552 -0.00034 0.00000 -0.00067 -0.00071 0.30481 D12 -2.83406 -0.00060 0.00000 -0.00112 -0.00116 -2.83522 D13 3.06385 0.01608 0.00000 0.01501 0.01562 3.07947 D14 -1.04831 0.00103 0.00000 0.00789 0.00730 -1.04101 D15 1.06290 -0.01431 0.00000 -0.01789 -0.01792 1.04498 D16 -0.21046 -0.01980 0.00000 -0.03557 -0.03570 -0.24616 D17 2.95804 -0.01412 0.00000 -0.02611 -0.02602 2.93202 D18 2.91201 -0.01427 0.00000 -0.02534 -0.02542 2.88658 D19 -0.20268 -0.00859 0.00000 -0.01588 -0.01575 -0.21843 D20 -3.10599 0.00340 0.00000 0.00486 0.00530 -3.10069 D21 0.03671 -0.00017 0.00000 -0.00104 -0.00075 0.03596 D22 0.00846 -0.00313 0.00000 -0.00543 -0.00535 0.00311 D23 -3.13202 -0.00670 0.00000 -0.01132 -0.01140 3.13976 D24 3.11851 0.00021 0.00000 -0.00106 -0.00045 3.11806 D25 -0.02580 -0.00114 0.00000 -0.00320 -0.00269 -0.02849 D26 0.00280 0.00315 0.00000 0.00575 0.00560 0.00840 D27 -3.14152 0.00179 0.00000 0.00361 0.00337 -3.13815 D28 -0.01276 0.00090 0.00000 0.00144 0.00155 -0.01121 D29 3.13319 -0.00033 0.00000 -0.00049 -0.00047 3.13272 D30 3.12774 0.00445 0.00000 0.00728 0.00744 3.13518 D31 -0.00950 0.00322 0.00000 0.00536 0.00542 -0.00408 D32 0.00575 0.00112 0.00000 0.00210 0.00204 0.00779 D33 -3.13466 -0.00032 0.00000 -0.00043 -0.00049 -3.13514 D34 -3.14021 0.00235 0.00000 0.00403 0.00407 -3.13614 D35 0.00257 0.00092 0.00000 0.00150 0.00154 0.00411 D36 0.00548 -0.00111 0.00000 -0.00182 -0.00188 0.00360 D37 -3.13779 -0.00114 0.00000 -0.00214 -0.00209 -3.13988 D38 -3.13730 0.00033 0.00000 0.00071 0.00065 -3.13665 D39 0.00261 0.00029 0.00000 0.00040 0.00043 0.00305 D40 -0.00976 -0.00112 0.00000 -0.00222 -0.00212 -0.01188 D41 3.13461 0.00025 0.00000 -0.00004 0.00015 3.13476 D42 3.13352 -0.00108 0.00000 -0.00191 -0.00191 3.13161 D43 -0.00531 0.00029 0.00000 0.00028 0.00036 -0.00494 D44 3.13583 -0.00016 0.00000 -0.00028 -0.00028 3.13555 D45 -0.00879 -0.00021 0.00000 -0.00037 -0.00037 -0.00916 D46 -0.00774 0.00009 0.00000 0.00016 0.00016 -0.00757 D47 3.13084 0.00004 0.00000 0.00007 0.00007 3.13091 D48 -3.14127 0.00019 0.00000 0.00033 0.00033 -3.14094 D49 0.00601 0.00024 0.00000 0.00042 0.00042 0.00642 D50 0.00232 -0.00007 0.00000 -0.00012 -0.00012 0.00219 D51 -3.13359 -0.00001 0.00000 -0.00003 -0.00003 -3.13362 D52 0.00733 -0.00006 0.00000 -0.00011 -0.00011 0.00721 D53 3.13981 -0.00005 0.00000 -0.00008 -0.00008 3.13973 D54 -3.13124 -0.00001 0.00000 -0.00002 -0.00002 -3.13126 D55 0.00124 0.00001 0.00000 0.00001 0.00001 0.00125 D56 -0.00141 0.00001 0.00000 0.00001 0.00001 -0.00140 D57 3.13550 0.00000 0.00000 0.00000 0.00000 3.13550 D58 -3.13387 -0.00001 0.00000 -0.00001 -0.00001 -3.13388 D59 0.00305 -0.00002 0.00000 -0.00003 -0.00003 0.00302 D60 -0.00397 0.00001 0.00000 0.00002 0.00002 -0.00394 D61 3.13966 -0.00001 0.00000 -0.00002 -0.00002 3.13964 D62 -3.14089 0.00002 0.00000 0.00004 0.00004 -3.14085 D63 0.00274 -0.00000 0.00000 -0.00001 -0.00001 0.00274 D64 0.00351 0.00002 0.00000 0.00003 0.00003 0.00354 D65 3.13940 -0.00004 0.00000 -0.00006 -0.00006 3.13934 D66 -3.14011 0.00004 0.00000 0.00007 0.00007 -3.14004 D67 -0.00422 -0.00001 0.00000 -0.00002 -0.00002 -0.00424 Item Value Threshold Converged? Maximum Force 0.197768 0.000450 NO RMS Force 0.028038 0.000300 NO Maximum Displacement 0.978745 0.001800 NO RMS Displacement 0.273507 0.001200 NO Predicted change in Energy=-9.364762D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044290 -0.029762 -0.233686 2 6 0 0.224278 -0.011280 1.325744 3 6 0 1.506995 -0.030862 2.134376 4 6 0 2.817346 -0.335302 1.717020 5 6 0 3.869857 -0.345464 2.628500 6 6 0 3.651467 -0.042486 3.966287 7 6 0 2.365930 0.264593 4.397972 8 6 0 1.314483 0.262162 3.495136 9 1 0 0.312645 0.494937 3.832030 10 1 0 2.184745 0.503912 5.438790 11 1 0 4.476318 -0.046464 4.669132 12 1 0 4.868356 -0.590411 2.287461 13 1 0 3.032948 -0.569496 0.693939 14 8 0 -0.812925 0.013826 1.961467 15 6 0 -0.813740 1.128784 -0.690169 16 6 0 -2.171167 0.932862 -0.942351 17 6 0 -2.975635 1.991329 -1.356307 18 6 0 -2.424775 3.257017 -1.530193 19 6 0 -1.067694 3.458607 -1.286685 20 6 0 -0.267582 2.401686 -0.867281 21 1 0 0.787314 2.562063 -0.681077 22 1 0 -0.632881 4.441867 -1.422220 23 1 0 -3.047009 4.081366 -1.857651 24 1 0 -4.028461 1.824308 -1.550345 25 1 0 -2.603841 -0.053881 -0.817667 26 8 0 1.297983 -0.019785 -0.905974 27 1 0 1.125974 -0.089011 -1.854859 28 1 0 -0.482514 -0.964905 -0.460109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.569892 0.000000 3 C 2.783384 1.516454 0.000000 4 C 3.404182 2.642365 1.408506 0.000000 5 C 4.788188 3.885757 2.434389 1.392364 0.000000 6 C 5.536395 4.326554 2.820425 2.416754 1.388943 7 C 5.189308 3.755179 2.439043 2.784089 2.401041 8 C 3.950029 2.443273 1.405202 2.403592 2.765900 9 H 4.108208 2.558425 2.141254 3.381729 3.848184 10 H 6.086324 4.585412 3.415330 3.867303 3.385080 11 H 6.609143 5.409189 3.904114 3.398614 2.149738 12 H 5.471940 4.777840 3.411051 2.144090 1.083192 13 H 3.175513 2.932475 2.166452 1.071460 2.119701 14 O 2.356992 1.216784 2.326784 3.655203 4.743677 15 C 1.512224 2.537938 3.835185 4.595965 5.926471 16 C 2.517360 3.431299 4.891206 5.793597 7.132957 17 C 3.803292 4.630689 6.030597 6.958246 8.258333 18 C 4.310467 5.084842 6.300638 7.136455 8.360323 19 C 3.809729 4.531455 5.523502 6.205604 7.360641 20 C 2.531926 3.297528 4.251630 4.866878 6.073362 21 H 2.733094 3.311561 3.894609 4.273947 5.376717 22 H 4.676178 5.302504 6.101947 6.676844 7.720203 23 H 5.393957 6.130667 7.320223 8.165531 9.357640 24 H 4.664597 5.452252 6.903630 7.886993 9.195330 25 H 2.711864 3.548842 5.061033 5.991085 7.339609 26 O 1.422609 2.476586 3.047546 3.047641 4.383277 27 H 1.949808 3.306862 4.007811 3.959763 5.262620 28 H 1.096942 2.144347 3.400284 4.003170 5.372741 6 7 8 9 10 6 C 0.000000 7 C 1.390416 0.000000 8 C 2.403392 1.385879 0.000000 9 H 3.384462 2.142272 1.082295 0.000000 10 H 2.148974 1.083237 2.143266 2.467086 0.000000 11 H 1.083690 2.150354 3.386844 4.281358 2.479232 12 H 2.144643 3.383404 3.849074 4.931346 4.281376 13 H 3.371730 3.854929 3.389909 4.287270 4.938143 14 O 4.894208 4.013048 2.634326 2.235483 4.617140 15 C 6.556869 6.061873 4.774635 4.703274 6.851679 16 C 7.677832 7.039239 5.682507 5.399613 7.738018 17 C 8.739846 8.039009 6.703106 6.322248 8.661136 18 C 8.832822 8.188321 6.942992 6.623896 8.797385 19 C 7.881742 7.369316 6.225579 6.073707 8.033716 20 C 6.685530 6.263022 5.109910 5.104497 7.027232 21 H 6.048557 5.793715 4.796688 4.986629 6.606177 22 H 8.215904 7.766410 6.741110 6.639234 8.397617 23 H 9.787441 9.110460 7.890581 7.518127 9.664755 24 H 9.638436 8.871495 7.512937 7.041477 9.444330 25 H 7.874975 7.211306 5.835530 5.516047 7.898414 26 O 5.410946 5.417862 4.410163 4.866674 6.427801 27 H 6.345551 6.384389 5.364821 5.774358 7.393907 28 H 6.126471 5.764222 4.514294 4.602812 6.638426 11 12 13 14 15 11 H 0.000000 12 H 2.474252 0.000000 13 H 4.261342 2.430735 0.000000 14 O 5.942320 5.722615 4.091165 0.000000 15 C 7.621550 6.641395 4.426841 2.876509 0.000000 16 C 8.754249 7.893474 5.658387 3.334908 1.394485 17 C 9.797455 9.026108 6.845759 4.426676 2.421057 18 C 9.847319 9.086635 7.026785 5.030710 2.798294 19 C 8.859646 8.025319 6.079782 4.741510 2.418346 20 C 7.690896 6.729257 4.707317 3.741803 1.396402 21 H 7.002706 5.950228 4.091479 4.004662 2.148894 22 H 9.129819 8.327615 6.559740 5.575778 3.397812 23 H 10.781388 10.082681 8.068892 6.010132 3.881784 24 H 10.701072 9.985638 7.786566 5.094148 3.399719 25 H 8.957324 8.109464 5.858686 3.306894 2.149282 26 O 6.417502 4.824024 2.423223 3.560797 2.413536 27 H 7.334103 5.604965 3.219284 4.281851 2.569440 28 H 7.193237 6.026707 3.721109 2.632701 2.132176 16 17 18 19 20 16 C 0.000000 17 C 1.392437 0.000000 18 C 2.410720 1.391276 0.000000 19 C 2.777698 2.407902 1.393415 0.000000 20 C 2.405559 2.782282 2.413405 1.390381 0.000000 21 H 3.387502 3.865419 3.394330 2.147465 1.083143 22 H 3.861310 3.390867 2.150910 1.083620 2.145633 23 H 3.393811 2.150511 1.083493 2.152097 3.395199 24 H 2.147993 1.083507 2.150551 3.392137 3.865767 25 H 1.084627 2.147382 3.391431 3.862292 3.389746 26 O 3.597758 4.744596 4.998600 4.223811 2.883750 27 H 3.570439 4.625967 4.889697 4.209584 3.020080 28 H 2.585658 3.969653 4.768866 4.537965 3.397929 21 22 23 24 25 21 H 0.000000 22 H 2.469800 0.000000 23 H 4.288898 2.479430 0.000000 24 H 4.948899 4.289289 2.480322 0.000000 25 H 4.285062 4.945899 4.286985 2.468594 0.000000 26 O 2.641458 4.888873 6.050131 5.673349 3.902971 27 H 2.919015 4.879509 5.899648 5.506516 3.871501 28 H 3.755103 5.493765 5.830490 4.641343 2.336202 26 27 28 26 O 0.000000 27 H 0.966831 0.000000 28 H 2.064514 2.302119 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 0.671249 -0.681885 -1.018427 2 6 0 -0.464149 0.370609 -0.758260 3 6 0 -1.869395 0.142655 -0.235810 4 6 0 -2.587422 -1.062579 -0.110360 5 6 0 -3.900609 -1.063304 0.352479 6 6 0 -4.525458 0.123680 0.712749 7 6 0 -3.832743 1.323974 0.600062 8 6 0 -2.530154 1.328591 0.126880 9 1 0 -1.992815 2.263376 0.033036 10 1 0 -4.310031 2.255295 0.879773 11 1 0 -5.545756 0.115123 1.077856 12 1 0 -4.437056 -2.000848 0.433357 13 1 0 -2.143354 -2.002133 -0.371256 14 8 0 -0.167860 1.520679 -1.023051 15 6 0 1.940315 -0.294970 -0.292761 16 6 0 2.960142 0.365200 -0.977391 17 6 0 4.131502 0.734303 -0.321221 18 6 0 4.296167 0.437225 1.027957 19 6 0 3.284147 -0.228360 1.716735 20 6 0 2.112699 -0.590340 1.061114 21 1 0 1.329276 -1.109473 1.599582 22 1 0 3.407702 -0.463930 2.767198 23 1 0 5.208835 0.718122 1.539905 24 1 0 4.916413 1.245245 -0.866052 25 1 0 2.841061 0.590750 -2.031602 26 8 0 0.263798 -1.994089 -0.649754 27 1 0 0.977600 -2.602762 -0.883775 28 1 0 0.862870 -0.650290 -2.098041 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3320027 0.2685012 0.2592399 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 989.8549298531 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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= 504 RedAO= T EigKep= 1.48D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632224/Gau-9355.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.980808 0.194967 0.001608 0.001140 Ang= 22.49 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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= 15079692. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 177. Iteration 1 A*A^-1 deviation from orthogonality is 4.55D-15 for 256 246. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 246. Iteration 1 A^-1*A deviation from orthogonality is 3.27D-15 for 1727 171. Error on total polarization charges = 0.01805 SCF Done: E(RB3LYP) = -691.361325831 A.U. after 15 cycles NFock= 15 Conv=0.20D-08 -V/T= 2.0042 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 0.010407502 0.000999303 0.004589117 2 6 0.001189429 -0.002027031 -0.001039353 3 6 0.003978625 0.000363801 -0.001030059 4 6 -0.006348501 0.001894688 -0.000282350 5 6 -0.000701192 0.000033890 -0.000823994 6 6 0.001614772 -0.000440506 0.000520508 7 6 -0.001100332 0.000080042 -0.000198593 8 6 -0.000584082 0.001946787 0.002668488 9 1 0.001608077 -0.000140585 0.000161433 10 1 -0.000421402 0.000110204 -0.000052605 11 1 0.000092980 -0.000013371 -0.000231701 12 1 -0.000234249 -0.000083986 -0.000649536 13 1 -0.002048242 -0.001124150 -0.007331406 14 8 -0.007714789 -0.001164092 -0.005768553 15 6 -0.006136992 0.001433895 0.001688568 16 6 -0.000798237 0.000362876 -0.000191622 17 6 0.000282409 -0.000158425 -0.000307367 18 6 0.000087813 0.000202013 0.000059369 19 6 -0.000447346 0.000151900 -0.000056381 20 6 0.000781810 -0.000230476 0.000656848 21 1 0.000063575 0.000037530 -0.000096832 22 1 0.000051658 -0.000047814 0.000031530 23 1 0.000025448 0.000022556 0.000020255 24 1 -0.000011979 0.000009718 -0.000040078 25 1 0.000264619 0.000365715 0.000064447 26 8 0.005539678 -0.003128555 0.001896408 27 1 0.000664486 0.000230718 0.001616912 28 1 -0.000105541 0.000313355 0.004126548 ------------------------------------------------------------------- Cartesian Forces: Max 0.010407502 RMS 0.002392836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029118374 RMS 0.004715146 Search for a local minimum. Step number 2 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.34D-02 DEPred=-9.36D-02 R= 2.50D-01 Trust test= 2.50D-01 RLast= 3.17D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00487 0.00615 0.00877 0.01278 Eigenvalues --- 0.01530 0.01701 0.02099 0.02150 0.02155 Eigenvalues --- 0.02167 0.02174 0.02177 0.02181 0.02186 Eigenvalues --- 0.02189 0.02194 0.02194 0.02197 0.02201 Eigenvalues --- 0.02202 0.02210 0.02224 0.05610 0.06450 Eigenvalues --- 0.07999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16024 0.19194 0.20617 0.21999 Eigenvalues --- 0.22000 0.22000 0.22010 0.23478 0.23497 Eigenvalues --- 0.24930 0.24990 0.25000 0.27761 0.31206 Eigenvalues --- 0.32855 0.33973 0.35422 0.35556 0.35570 Eigenvalues --- 0.35573 0.35582 0.35613 0.35627 0.35629 Eigenvalues --- 0.35732 0.35816 0.40697 0.41889 0.42365 Eigenvalues --- 0.42432 0.42487 0.45939 0.46214 0.46493 Eigenvalues --- 0.46643 0.46950 0.46996 0.47134 0.47653 Eigenvalues --- 0.54241 0.97022 1.23521 RFO step: Lambda=-4.28029468D-03 EMin= 2.31156891D-03 Quartic linear search produced a step of -0.36024. Iteration 1 RMS(Cart)= 0.20184827 RMS(Int)= 0.01378596 Iteration 2 RMS(Cart)= 0.04479573 RMS(Int)= 0.00066446 Iteration 3 RMS(Cart)= 0.00091364 RMS(Int)= 0.00046644 Iteration 4 RMS(Cart)= 0.00000072 RMS(Int)= 0.00046644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96667 -0.01519 -0.01528 -0.00665 -0.02193 2.94473 R2 2.85769 0.00440 -0.00057 0.01000 0.00943 2.86712 R3 2.68834 0.00379 0.00588 -0.00645 -0.00057 2.68777 R4 2.07292 -0.00107 0.00030 -0.00258 -0.00228 2.07064 R5 2.86568 -0.00740 -0.01611 0.01740 0.00129 2.86697 R6 2.29939 0.00354 -0.00033 0.00313 0.00280 2.30219 R7 2.66169 -0.00779 -0.00579 0.00109 -0.00469 2.65700 R8 2.65545 0.00117 -0.00275 0.00740 0.00466 2.66011 R9 2.63119 -0.00153 -0.00171 0.00127 -0.00043 2.63076 R10 2.02477 0.00683 0.00639 -0.00081 0.00557 2.03034 R11 2.62472 0.00178 0.00203 -0.00182 0.00019 2.62491 R12 2.04694 0.00001 -0.00009 0.00019 0.00010 2.04704 R13 2.62751 0.00325 0.00251 -0.00044 0.00205 2.62955 R14 2.04788 -0.00008 -0.00017 0.00020 0.00003 2.04791 R15 2.61893 0.00003 0.00065 -0.00099 -0.00035 2.61858 R16 2.04702 0.00004 -0.00004 0.00016 0.00012 2.04714 R17 2.04524 -0.00147 -0.00008 -0.00244 -0.00252 2.04272 R18 2.63520 0.00031 -0.00007 0.00058 0.00052 2.63571 R19 2.63882 0.00016 -0.00011 0.00047 0.00036 2.63917 R20 2.63132 -0.00001 0.00006 -0.00015 -0.00009 2.63123 R21 2.04965 -0.00043 0.00011 -0.00099 -0.00088 2.04877 R22 2.62913 0.00011 -0.00006 0.00025 0.00019 2.62932 R23 2.04753 0.00002 0.00002 -0.00001 0.00001 2.04754 R24 2.63317 -0.00020 0.00006 -0.00042 -0.00036 2.63281 R25 2.04750 -0.00000 0.00002 -0.00004 -0.00002 2.04748 R26 2.62744 0.00024 0.00000 0.00032 0.00032 2.62776 R27 2.04775 -0.00003 0.00003 -0.00010 -0.00007 2.04767 R28 2.04684 0.00005 -0.00007 0.00023 0.00016 2.04700 R29 1.82705 -0.00172 -0.00072 -0.00041 -0.00112 1.82592 A1 1.93465 -0.00057 0.01483 -0.03308 -0.01838 1.91627 A2 1.94798 -0.00636 -0.03697 0.01469 -0.02231 1.92567 A3 1.84433 -0.00079 0.00542 -0.01876 -0.01289 1.83144 A4 1.93050 0.00691 0.01540 -0.00334 0.01127 1.94177 A5 1.89475 -0.00027 -0.00275 0.03701 0.03428 1.92903 A6 1.90886 0.00086 0.00383 0.00434 0.00783 1.91669 A7 2.24787 -0.02912 -0.06504 0.03776 -0.02973 2.21814 A8 2.00589 0.00427 0.03466 -0.04894 -0.01659 1.98930 A9 2.02940 0.02485 0.03034 0.01028 0.03799 2.06739 A10 2.25455 -0.02457 -0.04019 0.00792 -0.03265 2.22190 A11 1.97991 0.01896 0.02961 -0.00192 0.02727 2.00718 A12 2.04819 0.00563 0.01066 -0.00451 0.00579 2.05398 A13 2.10696 -0.00056 -0.00259 0.00087 -0.00173 2.10523 A14 2.11458 -0.00330 -0.00421 -0.00795 -0.01220 2.10238 A15 2.06164 0.00386 0.00681 0.00713 0.01391 2.07554 A16 2.10606 -0.00080 -0.00330 0.00287 -0.00044 2.10562 A17 2.08559 -0.00031 0.00169 -0.00426 -0.00257 2.08302 A18 2.09153 0.00111 0.00161 0.00137 0.00298 2.09451 A19 2.08586 0.00015 0.00295 -0.00222 0.00068 2.08653 A20 2.09925 -0.00031 -0.00178 0.00054 -0.00124 2.09801 A21 2.09808 0.00016 -0.00118 0.00169 0.00050 2.09858 A22 2.09303 -0.00026 0.00012 0.00161 0.00171 2.09473 A23 2.09642 0.00057 -0.00009 0.00097 0.00089 2.09731 A24 2.09374 -0.00032 -0.00003 -0.00258 -0.00260 2.09114 A25 2.12619 -0.00416 -0.00784 0.00147 -0.00638 2.11981 A26 2.06360 0.00278 0.00383 0.00212 0.00593 2.06953 A27 2.09339 0.00139 0.00402 -0.00355 0.00046 2.09384 A28 2.09355 0.00208 -0.00032 0.00574 0.00543 2.09898 A29 2.11149 -0.00198 0.00049 -0.00584 -0.00535 2.10614 A30 2.07814 -0.00010 -0.00017 0.00009 -0.00008 2.07806 A31 2.10523 -0.00005 0.00019 -0.00041 -0.00023 2.10500 A32 2.08903 -0.00010 -0.00007 -0.00032 -0.00039 2.08863 A33 2.08893 0.00015 -0.00012 0.00073 0.00061 2.08954 A34 2.09433 0.00013 -0.00008 0.00045 0.00037 2.09470 A35 2.09145 -0.00004 0.00007 -0.00018 -0.00011 2.09133 A36 2.09738 -0.00008 0.00001 -0.00026 -0.00025 2.09713 A37 2.08908 -0.00005 -0.00006 -0.00011 -0.00017 2.08891 A38 2.09733 0.00006 0.00001 0.00021 0.00022 2.09755 A39 2.09677 -0.00001 0.00005 -0.00010 -0.00005 2.09672 A40 2.09809 0.00008 0.00002 0.00017 0.00019 2.09828 A41 2.09464 0.00003 -0.00005 0.00025 0.00020 2.09484 A42 2.09045 -0.00011 0.00003 -0.00041 -0.00038 2.09007 A43 2.10148 -0.00001 0.00010 -0.00017 -0.00007 2.10141 A44 2.08758 0.00006 -0.00012 0.00038 0.00026 2.08784 A45 2.09411 -0.00005 0.00002 -0.00022 -0.00020 2.09392 A46 1.88233 0.00068 0.00148 0.00091 0.00240 1.88472 D1 -2.19861 -0.00158 0.00367 0.12031 0.12450 -2.07411 D2 0.95174 -0.00107 0.00736 0.25149 0.25772 1.20946 D3 -0.03824 0.00235 0.00693 0.10241 0.11045 0.07220 D4 3.11210 0.00286 0.01062 0.23359 0.24367 -2.92742 D5 2.03509 -0.00051 -0.00438 0.10416 0.10064 2.13573 D6 -1.09774 0.00000 -0.00069 0.23534 0.23386 -0.86389 D7 -1.71357 -0.00095 -0.01320 -0.00883 -0.02205 -1.73562 D8 1.42958 -0.00096 -0.01304 -0.00741 -0.02046 1.40912 D9 2.39927 0.00269 0.01287 -0.00166 0.01151 2.41079 D10 -0.74076 0.00268 0.01303 -0.00024 0.01310 -0.72766 D11 0.30481 -0.00238 0.00026 -0.02821 -0.02824 0.27658 D12 -2.83522 -0.00239 0.00042 -0.02679 -0.02666 -2.86188 D13 3.07947 -0.00125 -0.00563 0.00246 -0.00336 3.07612 D14 -1.04101 -0.00152 -0.00263 -0.03221 -0.03471 -1.07572 D15 1.04498 0.00294 0.00646 0.01412 0.02064 1.06562 D16 -0.24616 0.00060 0.01286 0.24325 0.25709 0.01094 D17 2.93202 -0.00025 0.00937 0.19240 0.20290 3.13492 D18 2.88658 -0.00002 0.00916 0.11034 0.11837 3.00495 D19 -0.21843 -0.00087 0.00567 0.05948 0.06417 -0.15425 D20 -3.10069 -0.00070 -0.00191 -0.02418 -0.02543 -3.12612 D21 0.03596 -0.00071 0.00027 -0.01269 -0.01198 0.02398 D22 0.00311 0.00038 0.00193 0.02841 0.03038 0.03350 D23 3.13976 0.00037 0.00411 0.03990 0.04383 -3.09960 D24 3.11806 -0.00030 0.00016 0.01458 0.01550 3.13357 D25 -0.02849 -0.00016 0.00097 0.02237 0.02399 -0.00450 D26 0.00840 -0.00031 -0.00202 -0.03008 -0.03224 -0.02384 D27 -3.13815 -0.00016 -0.00121 -0.02229 -0.02376 3.12128 D28 -0.01121 -0.00020 -0.00056 -0.00894 -0.00936 -0.02057 D29 3.13272 -0.00011 0.00017 -0.00323 -0.00306 3.12966 D30 3.13518 -0.00016 -0.00268 -0.02005 -0.02254 3.11265 D31 -0.00408 -0.00007 -0.00195 -0.01434 -0.01623 -0.02031 D32 0.00779 -0.00008 -0.00074 -0.01026 -0.01109 -0.00330 D33 -3.13514 0.00008 0.00018 0.00211 0.00221 -3.13294 D34 -3.13614 -0.00017 -0.00147 -0.01600 -0.01744 3.12960 D35 0.00411 -0.00001 -0.00055 -0.00363 -0.00415 -0.00004 D36 0.00360 0.00017 0.00068 0.00890 0.00949 0.01310 D37 -3.13988 0.00014 0.00075 0.01214 0.01295 -3.12693 D38 -3.13665 0.00001 -0.00023 -0.00347 -0.00380 -3.14045 D39 0.00305 -0.00002 -0.00016 -0.00023 -0.00034 0.00271 D40 -0.01188 0.00006 0.00077 0.01181 0.01270 0.00082 D41 3.13476 -0.00009 -0.00005 0.00388 0.00408 3.13884 D42 3.13161 0.00009 0.00069 0.00858 0.00925 3.14086 D43 -0.00494 -0.00006 -0.00013 0.00064 0.00063 -0.00431 D44 3.13555 0.00013 0.00010 0.00409 0.00419 3.13974 D45 -0.00916 0.00004 0.00013 0.00205 0.00219 -0.00697 D46 -0.00757 0.00014 -0.00006 0.00269 0.00263 -0.00495 D47 3.13091 0.00004 -0.00003 0.00066 0.00063 3.13154 D48 -3.14094 -0.00001 -0.00012 -0.00127 -0.00138 3.14086 D49 0.00642 0.00002 -0.00015 -0.00084 -0.00099 0.00544 D50 0.00219 -0.00001 0.00004 0.00014 0.00018 0.00237 D51 -3.13362 0.00001 0.00001 0.00056 0.00057 -3.13305 D52 0.00721 -0.00017 0.00004 -0.00386 -0.00382 0.00339 D53 3.13973 -0.00008 0.00003 -0.00180 -0.00177 3.13796 D54 -3.13126 -0.00008 0.00001 -0.00183 -0.00182 -3.13309 D55 0.00125 0.00001 -0.00000 0.00024 0.00024 0.00148 D56 -0.00140 0.00009 -0.00001 0.00218 0.00218 0.00078 D57 3.13550 0.00008 -0.00000 0.00185 0.00185 3.13735 D58 -3.13388 0.00000 0.00001 0.00011 0.00012 -3.13377 D59 0.00302 -0.00001 0.00001 -0.00022 -0.00021 0.00281 D60 -0.00394 0.00003 -0.00001 0.00061 0.00061 -0.00334 D61 3.13964 -0.00002 0.00001 -0.00062 -0.00061 3.13903 D62 -3.14085 0.00004 -0.00001 0.00095 0.00093 -3.13991 D63 0.00274 -0.00001 0.00000 -0.00028 -0.00028 0.00246 D64 0.00354 -0.00007 -0.00001 -0.00178 -0.00179 0.00175 D65 3.13934 -0.00009 0.00002 -0.00221 -0.00218 3.13716 D66 -3.14004 -0.00001 -0.00003 -0.00055 -0.00058 -3.14062 D67 -0.00424 -0.00004 0.00001 -0.00098 -0.00097 -0.00521 Item Value Threshold Converged? Maximum Force 0.029118 0.000450 NO RMS Force 0.004715 0.000300 NO Maximum Displacement 1.153689 0.001800 NO RMS Displacement 0.240634 0.001200 NO Predicted change in Energy=-4.303725D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065912 -0.152396 -0.154973 2 6 0 0.104932 -0.073249 1.391895 3 6 0 1.408015 -0.015601 2.166717 4 6 0 2.712223 -0.010088 1.641437 5 6 0 3.817222 0.027818 2.487364 6 6 0 3.652272 0.085481 3.865374 7 6 0 2.368839 0.109415 4.402494 8 6 0 1.265861 0.060087 3.565144 9 1 0 0.269232 0.076156 3.983418 10 1 0 2.228591 0.168055 5.475077 11 1 0 4.517395 0.122822 4.516975 12 1 0 4.812916 0.020095 2.060804 13 1 0 2.871538 -0.027234 0.579043 14 8 0 -0.933625 -0.215573 2.012630 15 6 0 -0.825040 1.064017 -0.650962 16 6 0 -2.190311 0.977832 -0.922912 17 6 0 -2.894478 2.090195 -1.376280 18 6 0 -2.235910 3.301088 -1.565915 19 6 0 -0.871206 3.393178 -1.301006 20 6 0 -0.170101 2.282097 -0.845390 21 1 0 0.891709 2.357152 -0.644625 22 1 0 -0.352341 4.332863 -1.449052 23 1 0 -2.780460 4.167312 -1.922354 24 1 0 -3.954156 2.008095 -1.586854 25 1 0 -2.706615 0.034621 -0.784382 26 8 0 1.203371 -0.261294 -0.787444 27 1 0 1.055732 -0.367727 -1.736385 28 1 0 -0.646986 -1.065004 -0.328561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558285 0.000000 3 C 2.753438 1.517135 0.000000 4 C 3.311401 2.619967 1.406026 0.000000 5 C 4.700335 3.871868 2.430839 1.392139 0.000000 6 C 5.481301 4.327460 2.816441 2.416344 1.389044 7 C 5.173690 3.771253 2.436701 2.784893 2.402539 8 C 3.957024 2.467498 1.407670 2.407807 2.769854 9 H 4.158225 2.601020 2.146077 3.385338 3.850810 10 H 6.088094 4.608744 3.413549 3.868129 3.386715 11 H 6.550538 5.410582 3.900143 3.397798 2.149091 12 H 5.361192 4.756182 3.406735 2.142357 1.083245 13 H 3.030357 2.883914 2.159339 1.074410 2.130501 14 O 2.335684 1.218265 2.355209 3.670452 4.780707 15 C 1.517215 2.516245 3.753854 4.349830 5.698542 16 C 2.525909 3.425090 4.845685 5.620205 6.973016 17 C 3.810721 4.619497 5.958075 6.704692 8.014241 18 C 4.315808 5.061060 6.181517 6.762766 7.986474 19 C 3.812215 4.496741 5.370263 5.751621 6.903531 20 C 2.532644 3.260175 4.103980 4.443670 5.664606 21 H 2.730316 3.266999 3.714859 3.760874 4.877886 22 H 4.676990 5.262500 5.922988 6.148488 7.170359 23 H 5.399286 6.106725 7.194483 7.766649 8.950443 24 H 4.672948 5.448040 6.851096 7.676948 8.995280 25 H 2.721111 3.557051 5.063762 5.937205 7.298275 26 O 1.422307 2.447744 2.971416 2.870401 4.200020 27 H 1.950722 3.282815 3.934756 3.779094 5.061851 28 H 1.095734 2.123424 3.398630 4.034603 5.390069 6 7 8 9 10 6 C 0.000000 7 C 1.391500 0.000000 8 C 2.405357 1.385694 0.000000 9 H 3.385111 2.141280 1.080962 0.000000 10 H 2.150541 1.083301 2.141576 2.464260 0.000000 11 H 1.083705 2.151646 3.388568 4.281792 2.481658 12 H 2.146589 3.386002 3.853082 4.934030 4.284611 13 H 3.379677 3.858777 3.391552 4.286310 4.941929 14 O 4.955174 4.089418 2.706294 2.327225 4.704819 15 C 6.434372 6.053887 4.811994 4.863206 6.903315 16 C 7.606559 7.063989 5.738468 5.561874 7.817716 17 C 8.622862 8.063512 6.771073 6.541543 8.768213 18 C 8.631901 8.186110 7.006729 6.889921 8.906358 19 C 7.621954 7.335591 6.273433 6.342583 8.119449 20 C 6.451895 6.221499 5.143162 5.326966 7.083162 21 H 5.755110 5.719060 4.810265 5.197038 6.635521 22 H 7.894321 7.712518 6.783610 6.929476 8.482358 23 H 9.567611 9.109638 7.959563 7.804891 9.788086 24 H 9.554108 8.913896 7.588570 7.252401 9.564673 25 H 7.877706 7.257376 5.890636 5.620437 7.972132 26 O 5.269353 5.332092 4.364884 4.873152 6.360392 27 H 6.190890 6.295852 5.322911 5.790661 7.325833 28 H 6.115253 5.732133 4.481713 4.553555 6.593299 11 12 13 14 15 11 H 0.000000 12 H 2.476018 0.000000 13 H 4.270676 2.442704 0.000000 14 O 6.008317 5.751574 4.070616 0.000000 15 C 7.492331 6.342711 4.045792 2.957003 0.000000 16 C 8.678521 7.672353 5.374788 3.408941 1.394758 17 C 9.671447 8.689234 6.446220 4.543812 2.421096 18 C 9.628606 8.579274 6.462554 5.183516 2.798603 19 C 8.577945 7.415436 5.407581 4.899710 2.418611 20 C 7.442449 6.196214 4.075977 3.871640 1.396590 21 H 6.691782 5.306321 3.332024 4.124532 2.149294 22 H 8.776803 7.589397 5.789389 5.745382 3.397903 23 H 10.539523 9.524931 7.469692 6.172891 3.882080 24 H 10.610286 9.701500 7.444715 5.198518 3.399786 25 H 8.960942 8.039816 5.742696 3.321049 2.148903 26 O 6.266352 4.606573 2.169068 3.522678 2.426834 27 H 7.164374 5.355883 2.962144 4.246858 2.601026 28 H 7.180597 6.057808 3.778985 2.506964 2.160642 16 17 18 19 20 16 C 0.000000 17 C 1.392389 0.000000 18 C 2.411027 1.391378 0.000000 19 C 2.777929 2.407709 1.393225 0.000000 20 C 2.405902 2.782248 2.413518 1.390552 0.000000 21 H 3.388040 3.865462 3.394376 2.147569 1.083227 22 H 3.861502 3.390769 2.150825 1.083581 2.145522 23 H 3.394105 2.150723 1.083480 2.151885 3.395271 24 H 2.147886 1.083512 2.150497 3.391865 3.865737 25 H 1.084162 2.147329 3.391484 3.862063 3.389509 26 O 3.615364 4.761155 5.012508 4.233530 2.891127 27 H 3.606807 4.666392 4.931954 4.248182 3.052557 28 H 2.628361 4.013006 4.808168 4.568512 3.420177 21 22 23 24 25 21 H 0.000000 22 H 2.469454 0.000000 23 H 4.288834 2.479352 0.000000 24 H 4.948944 4.289127 2.480391 0.000000 25 H 4.285046 4.945633 4.287141 2.468789 0.000000 26 O 2.640793 4.895329 6.063950 5.691157 3.921169 27 H 2.940035 4.915362 5.942856 5.546699 3.901724 28 H 3.765452 5.520805 5.871032 4.686642 2.378869 26 27 28 26 O 0.000000 27 H 0.966237 0.000000 28 H 2.068899 2.316767 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 0.672208 0.026472 -1.271775 2 6 0 -0.447286 0.803182 -0.515661 3 6 0 -1.817623 0.282803 -0.124407 4 6 0 -2.339274 -1.002136 -0.356181 5 6 0 -3.630790 -1.326907 0.049483 6 6 0 -4.419862 -0.395652 0.712487 7 6 0 -3.910377 0.872157 0.975845 8 6 0 -2.629671 1.203982 0.563738 9 1 0 -2.235650 2.189938 0.766511 10 1 0 -4.512110 1.601697 1.504266 11 1 0 -5.421379 -0.658619 1.032221 12 1 0 -4.015929 -2.319631 -0.149480 13 1 0 -1.743520 -1.752130 -0.842949 14 8 0 -0.211972 1.988972 -0.364999 15 6 0 1.909447 -0.070710 -0.398999 16 6 0 2.976935 0.805807 -0.592742 17 6 0 4.114894 0.724459 0.205494 18 6 0 4.196579 -0.240135 1.204903 19 6 0 3.136095 -1.122216 1.400819 20 6 0 1.999110 -1.037631 0.604738 21 1 0 1.178678 -1.728159 0.757852 22 1 0 3.194852 -1.877089 2.175973 23 1 0 5.082447 -0.308337 1.824995 24 1 0 4.938129 1.409630 0.041710 25 1 0 2.921653 1.554127 -1.375282 26 8 0 0.207938 -1.262591 -1.653516 27 1 0 0.904443 -1.689966 -2.169116 28 1 0 0.878350 0.626650 -2.165041 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2606114 0.2777549 0.2682665 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 993.7167905322 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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= 504 RedAO= T EigKep= 1.34D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632224/Gau-9355.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.969466 -0.245148 0.003522 -0.005113 Ang= -28.39 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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= 14520000. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 163. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1700 166. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 2198. Iteration 1 A^-1*A deviation from orthogonality is 8.43D-15 for 1801 1771. Error on total polarization charges = 0.01805 SCF Done: E(RB3LYP) = -691.363388227 A.U. after 15 cycles NFock= 15 Conv=0.35D-08 -V/T= 2.0042 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 0.011994053 0.008253777 0.005722077 2 6 0.002395062 -0.018878989 0.000157832 3 6 -0.001345075 0.007632042 -0.000204117 4 6 -0.003380910 0.000610964 -0.000562429 5 6 -0.000607261 0.000219829 -0.000694535 6 6 0.001495812 0.000248665 -0.000017942 7 6 -0.001451897 -0.000192196 0.000349941 8 6 -0.000611039 -0.001097623 -0.000911810 9 1 -0.000264219 -0.000094732 -0.000084143 10 1 -0.000152499 -0.000025602 0.000001079 11 1 -0.000065656 -0.000191294 -0.000036199 12 1 -0.000067966 0.000047802 -0.000214984 13 1 -0.001005225 -0.001169917 -0.002666484 14 8 -0.003443020 0.005903270 0.001189676 15 6 -0.004693233 -0.000920968 -0.001045106 16 6 -0.000427295 -0.000017513 0.000015346 17 6 0.000171769 0.000031801 0.000128798 18 6 0.000083825 0.000096615 -0.000016028 19 6 -0.000269855 0.000097978 0.000039068 20 6 0.000669818 -0.000184772 0.000698016 21 1 0.000021360 0.000058398 -0.000183611 22 1 0.000042170 -0.000023233 0.000045450 23 1 0.000015093 -0.000008126 -0.000005384 24 1 0.000009095 -0.000036048 -0.000040311 25 1 0.000154269 0.000082946 -0.000010666 26 8 0.001393254 -0.003259909 -0.003900187 27 1 0.000436183 0.000342806 0.000485361 28 1 -0.001096613 0.002474031 0.001761290 ------------------------------------------------------------------- Cartesian Forces: Max 0.018878989 RMS 0.003103189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009234558 RMS 0.001952443 Search for a local minimum. Step number 3 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.06D-03 DEPred=-4.30D-03 R= 4.79D-01 Trust test= 4.79D-01 RLast= 6.03D-01 DXMaxT set to 3.00D-01 ITU= 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00119 0.00518 0.00617 0.01027 0.01279 Eigenvalues --- 0.01531 0.01759 0.02109 0.02148 0.02158 Eigenvalues --- 0.02168 0.02174 0.02178 0.02181 0.02186 Eigenvalues --- 0.02190 0.02194 0.02195 0.02197 0.02201 Eigenvalues --- 0.02202 0.02211 0.02224 0.06043 0.06431 Eigenvalues --- 0.08040 0.15920 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16032 0.18840 0.20512 0.22000 Eigenvalues --- 0.22000 0.22005 0.22008 0.23368 0.23479 Eigenvalues --- 0.24934 0.24995 0.27092 0.28432 0.31268 Eigenvalues --- 0.33887 0.34249 0.35425 0.35556 0.35570 Eigenvalues --- 0.35573 0.35581 0.35613 0.35626 0.35629 Eigenvalues --- 0.35672 0.35782 0.40808 0.41616 0.42264 Eigenvalues --- 0.42433 0.42490 0.44374 0.46230 0.46488 Eigenvalues --- 0.46638 0.46682 0.46952 0.47057 0.47136 Eigenvalues --- 0.47654 0.54283 0.96986 RFO step: Lambda=-7.17454051D-03 EMin= 1.18938219D-03 Quartic linear search produced a step of -0.09775. Iteration 1 RMS(Cart)= 0.15500462 RMS(Int)= 0.00485591 Iteration 2 RMS(Cart)= 0.01622624 RMS(Int)= 0.00222093 Iteration 3 RMS(Cart)= 0.00006906 RMS(Int)= 0.00222071 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00222071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94473 -0.00494 0.00214 -0.03843 -0.03628 2.90845 R2 2.86712 0.00157 -0.00092 0.01396 0.01304 2.88016 R3 2.68777 0.00338 0.00006 0.00742 0.00747 2.69524 R4 2.07064 -0.00176 0.00022 -0.00670 -0.00647 2.06416 R5 2.86697 -0.00875 -0.00013 -0.02275 -0.02288 2.84409 R6 2.30219 0.00285 -0.00027 0.00535 0.00508 2.30726 R7 2.65700 -0.00408 0.00046 -0.01393 -0.01346 2.64354 R8 2.66011 -0.00189 -0.00046 0.00060 0.00016 2.66027 R9 2.63076 -0.00076 0.00004 -0.00225 -0.00222 2.62854 R10 2.03034 0.00250 -0.00054 0.01257 0.01203 2.04237 R11 2.62491 0.00124 -0.00002 0.00307 0.00303 2.62795 R12 2.04704 0.00002 -0.00001 0.00014 0.00013 2.04717 R13 2.62955 0.00227 -0.00020 0.00707 0.00686 2.63642 R14 2.04791 -0.00008 -0.00000 -0.00018 -0.00019 2.04772 R15 2.61858 -0.00028 0.00003 -0.00063 -0.00059 2.61799 R16 2.04714 0.00002 -0.00001 0.00017 0.00016 2.04730 R17 2.04272 0.00021 0.00025 -0.00213 -0.00189 2.04084 R18 2.63571 0.00004 -0.00005 0.00061 0.00056 2.63627 R19 2.63917 0.00010 -0.00003 0.00055 0.00052 2.63969 R20 2.63123 -0.00004 0.00001 -0.00015 -0.00014 2.63109 R21 2.04877 -0.00015 0.00009 -0.00125 -0.00116 2.04761 R22 2.62932 0.00012 -0.00002 0.00038 0.00036 2.62969 R23 2.04754 0.00000 -0.00000 0.00002 0.00001 2.04756 R24 2.63281 -0.00007 0.00004 -0.00051 -0.00048 2.63234 R25 2.04748 -0.00001 0.00000 -0.00005 -0.00005 2.04743 R26 2.62776 0.00008 -0.00003 0.00049 0.00046 2.62822 R27 2.04767 -0.00001 0.00001 -0.00009 -0.00008 2.04759 R28 2.04700 -0.00001 -0.00002 0.00014 0.00012 2.04712 R29 1.82592 -0.00058 0.00011 -0.00226 -0.00215 1.82378 A1 1.91627 -0.00137 0.00180 -0.01677 -0.01541 1.90086 A2 1.92567 0.00302 0.00218 0.01330 0.01552 1.94119 A3 1.83144 -0.00157 0.00126 -0.03779 -0.03676 1.79468 A4 1.94177 0.00159 -0.00110 0.03189 0.03075 1.97252 A5 1.92903 -0.00137 -0.00335 0.00023 -0.00376 1.92527 A6 1.91669 -0.00047 -0.00077 0.00517 0.00450 1.92119 A7 2.21814 -0.00923 0.00291 -0.04819 -0.05957 2.15857 A8 1.98930 0.00436 0.00162 0.01191 -0.00034 1.98896 A9 2.06739 0.00540 -0.00371 0.07271 0.05380 2.12119 A10 2.22190 -0.00866 0.00319 -0.06309 -0.05988 2.16202 A11 2.00718 0.00466 -0.00267 0.04432 0.04167 2.04885 A12 2.05398 0.00400 -0.00057 0.01857 0.01806 2.07204 A13 2.10523 -0.00106 0.00017 -0.00625 -0.00608 2.09915 A14 2.10238 -0.00090 0.00119 -0.01634 -0.01515 2.08723 A15 2.07554 0.00196 -0.00136 0.02263 0.02126 2.09681 A16 2.10562 -0.00048 0.00004 -0.00162 -0.00160 2.10402 A17 2.08302 0.00001 0.00025 -0.00318 -0.00292 2.08010 A18 2.09451 0.00047 -0.00029 0.00482 0.00454 2.09905 A19 2.08653 0.00002 -0.00007 0.00199 0.00190 2.08844 A20 2.09801 -0.00000 0.00012 -0.00178 -0.00164 2.09637 A21 2.09858 -0.00002 -0.00005 -0.00021 -0.00024 2.09834 A22 2.09473 -0.00056 -0.00017 0.00070 0.00054 2.09527 A23 2.09731 0.00044 -0.00009 0.00223 0.00215 2.09946 A24 2.09114 0.00012 0.00025 -0.00294 -0.00269 2.08845 A25 2.11981 -0.00192 0.00062 -0.01350 -0.01285 2.10696 A26 2.06953 0.00077 -0.00058 0.00857 0.00798 2.07751 A27 2.09384 0.00115 -0.00004 0.00492 0.00486 2.09870 A28 2.09898 0.00091 -0.00053 0.00860 0.00806 2.10704 A29 2.10614 -0.00116 0.00052 -0.00944 -0.00893 2.09721 A30 2.07806 0.00026 0.00001 0.00086 0.00086 2.07892 A31 2.10500 -0.00023 0.00002 -0.00107 -0.00105 2.10395 A32 2.08863 0.00002 0.00004 -0.00048 -0.00044 2.08819 A33 2.08954 0.00021 -0.00006 0.00155 0.00149 2.09103 A34 2.09470 0.00010 -0.00004 0.00075 0.00071 2.09541 A35 2.09133 -0.00008 0.00001 -0.00043 -0.00042 2.09091 A36 2.09713 -0.00003 0.00002 -0.00030 -0.00028 2.09685 A37 2.08891 0.00003 0.00002 -0.00011 -0.00009 2.08881 A38 2.09755 -0.00000 -0.00002 0.00024 0.00022 2.09776 A39 2.09672 -0.00002 0.00000 -0.00013 -0.00012 2.09660 A40 2.09828 0.00002 -0.00002 0.00028 0.00026 2.09854 A41 2.09484 0.00005 -0.00002 0.00048 0.00046 2.09530 A42 2.09007 -0.00007 0.00004 -0.00076 -0.00072 2.08935 A43 2.10141 -0.00018 0.00001 -0.00068 -0.00067 2.10073 A44 2.08784 0.00020 -0.00003 0.00114 0.00111 2.08895 A45 2.09392 -0.00002 0.00002 -0.00046 -0.00044 2.09348 A46 1.88472 0.00063 -0.00023 0.00536 0.00513 1.88985 D1 -2.07411 0.00078 -0.01217 0.17571 0.16114 -1.91297 D2 1.20946 -0.00430 -0.02519 -0.13853 -0.16075 1.04871 D3 0.07220 0.00388 -0.01080 0.21344 0.19997 0.27217 D4 -2.92742 -0.00120 -0.02382 -0.10079 -0.12192 -3.04934 D5 2.13573 0.00396 -0.00984 0.20491 0.19210 2.32783 D6 -0.86389 -0.00113 -0.02286 -0.10932 -0.12979 -0.99368 D7 -1.73562 0.00248 0.00215 0.01748 0.01956 -1.71605 D8 1.40912 0.00227 0.00200 0.00971 0.01165 1.42077 D9 2.41079 -0.00148 -0.00113 -0.00929 -0.01038 2.40041 D10 -0.72766 -0.00169 -0.00128 -0.01706 -0.01830 -0.74596 D11 0.27658 -0.00101 0.00276 -0.03801 -0.03523 0.24135 D12 -2.86188 -0.00123 0.00261 -0.04578 -0.04314 -2.90502 D13 3.07612 -0.00045 0.00033 -0.00864 -0.00856 3.06756 D14 -1.07572 0.00098 0.00339 0.00098 0.00457 -1.07115 D15 1.06562 -0.00001 -0.00202 0.02649 0.02453 1.09015 D16 0.01094 -0.00243 -0.02513 -0.09654 -0.12435 -0.11342 D17 3.13492 -0.00199 -0.01983 -0.10997 -0.13245 3.00247 D18 3.00495 0.00271 -0.01157 0.22522 0.21629 -3.06195 D19 -0.15425 0.00315 -0.00627 0.21178 0.20820 0.05394 D20 -3.12612 0.00010 0.00249 -0.00973 -0.00714 -3.13326 D21 0.02398 -0.00026 0.00117 -0.01590 -0.01457 0.00941 D22 0.03350 -0.00035 -0.00297 0.00383 0.00086 0.03435 D23 -3.09960 -0.00071 -0.00428 -0.00235 -0.00657 -3.10616 D24 3.13357 -0.00001 -0.00152 0.00504 0.00371 3.13728 D25 -0.00450 -0.00004 -0.00234 0.00857 0.00636 0.00187 D26 -0.02384 0.00024 0.00315 -0.00794 -0.00481 -0.02865 D27 3.12128 0.00021 0.00232 -0.00441 -0.00215 3.11913 D28 -0.02057 0.00026 0.00092 0.00218 0.00311 -0.01746 D29 3.12966 0.00004 0.00030 -0.00143 -0.00115 3.12851 D30 3.11265 0.00060 0.00220 0.00808 0.01041 3.12305 D31 -0.02031 0.00038 0.00159 0.00446 0.00614 -0.01417 D32 -0.00330 0.00007 0.00108 -0.00375 -0.00267 -0.00596 D33 -3.13294 -0.00019 -0.00022 -0.00441 -0.00465 -3.13759 D34 3.12960 0.00029 0.00170 -0.00015 0.00160 3.13121 D35 -0.00004 0.00003 0.00041 -0.00081 -0.00038 -0.00042 D36 0.01310 -0.00019 -0.00093 -0.00036 -0.00132 0.01177 D37 -3.12693 -0.00017 -0.00127 0.00200 0.00073 -3.12620 D38 -3.14045 0.00007 0.00037 0.00029 0.00065 -3.13980 D39 0.00271 0.00009 0.00003 0.00266 0.00270 0.00541 D40 0.00082 -0.00001 -0.00124 0.00615 0.00491 0.00573 D41 3.13884 0.00002 -0.00040 0.00258 0.00223 3.14107 D42 3.14086 -0.00003 -0.00090 0.00380 0.00288 -3.13945 D43 -0.00431 -0.00000 -0.00006 0.00023 0.00019 -0.00412 D44 3.13974 -0.00016 -0.00041 -0.00301 -0.00346 3.13628 D45 -0.00697 -0.00016 -0.00021 -0.00485 -0.00509 -0.01206 D46 -0.00495 0.00004 -0.00026 0.00461 0.00436 -0.00059 D47 3.13154 0.00004 -0.00006 0.00277 0.00272 3.13426 D48 3.14086 0.00020 0.00013 0.00631 0.00641 -3.13592 D49 0.00544 0.00022 0.00010 0.00746 0.00753 0.01297 D50 0.00237 -0.00001 -0.00002 -0.00138 -0.00139 0.00098 D51 -3.13305 0.00001 -0.00006 -0.00022 -0.00027 -3.13332 D52 0.00339 -0.00004 0.00037 -0.00475 -0.00439 -0.00099 D53 3.13796 -0.00004 0.00017 -0.00300 -0.00283 3.13513 D54 -3.13309 -0.00004 0.00018 -0.00291 -0.00275 -3.13583 D55 0.00148 -0.00004 -0.00002 -0.00116 -0.00119 0.00030 D56 0.00078 0.00000 -0.00021 0.00161 0.00140 0.00219 D57 3.13735 0.00000 -0.00018 0.00168 0.00151 3.13886 D58 -3.13377 0.00000 -0.00001 -0.00014 -0.00016 -3.13392 D59 0.00281 0.00001 0.00002 -0.00007 -0.00006 0.00275 D60 -0.00334 0.00003 -0.00006 0.00159 0.00154 -0.00180 D61 3.13903 0.00001 0.00006 0.00013 0.00019 3.13922 D62 -3.13991 0.00003 -0.00009 0.00152 0.00144 -3.13848 D63 0.00246 0.00001 0.00003 0.00006 0.00009 0.00254 D64 0.00175 -0.00002 0.00017 -0.00171 -0.00154 0.00021 D65 3.13716 -0.00004 0.00021 -0.00286 -0.00266 3.13450 D66 -3.14062 -0.00000 0.00006 -0.00025 -0.00019 -3.14081 D67 -0.00521 -0.00002 0.00009 -0.00140 -0.00131 -0.00652 Item Value Threshold Converged? Maximum Force 0.009235 0.000450 NO RMS Force 0.001952 0.000300 NO Maximum Displacement 0.569598 0.001800 NO RMS Displacement 0.166086 0.001200 NO Predicted change in Energy=-4.735174D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057933 -0.275492 -0.159291 2 6 0 0.021049 -0.283035 1.377749 3 6 0 1.298436 -0.085632 2.148739 4 6 0 2.562774 -0.005442 1.555493 5 6 0 3.696688 0.168374 2.342139 6 6 0 3.587545 0.285313 3.723558 7 6 0 2.328945 0.234795 4.323365 8 6 0 1.196583 0.054906 3.545752 9 1 0 0.220792 0.014838 4.006781 10 1 0 2.230823 0.339095 5.397244 11 1 0 4.475279 0.424240 4.329221 12 1 0 4.668206 0.215888 1.865206 13 1 0 2.653705 -0.078386 0.481024 14 8 0 -1.067593 -0.265010 1.930249 15 6 0 -0.778047 0.989647 -0.610713 16 6 0 -2.134104 0.960037 -0.936924 17 6 0 -2.789767 2.119297 -1.342834 18 6 0 -2.093573 3.321384 -1.425099 19 6 0 -0.739034 3.357463 -1.102152 20 6 0 -0.084476 2.199072 -0.697188 21 1 0 0.970559 2.231146 -0.453488 22 1 0 -0.190583 4.289746 -1.166213 23 1 0 -2.601016 4.224280 -1.743140 24 1 0 -3.841854 2.081256 -1.599120 25 1 0 -2.678868 0.025155 -0.879458 26 8 0 1.235214 -0.419695 -0.743414 27 1 0 1.130132 -0.476987 -1.701065 28 1 0 -0.667178 -1.156041 -0.375143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539086 0.000000 3 C 2.683800 1.505028 0.000000 4 C 3.143488 2.563009 1.398901 0.000000 5 C 4.533359 3.826766 2.419408 1.390965 0.000000 6 C 5.355420 4.306475 2.803155 2.415616 1.390649 7 C 5.104095 3.777723 2.427679 2.788101 2.408400 8 C 3.925597 2.489241 1.407754 2.414798 2.777064 9 H 4.185467 2.653382 2.150286 3.390296 3.857001 10 H 6.040794 4.628875 3.406248 3.871427 3.392870 11 H 6.417662 5.389953 3.886748 3.396450 2.149458 12 H 5.164923 4.699214 3.395094 2.139569 1.083315 13 H 2.793177 2.788705 2.148972 1.080774 2.147662 14 O 2.320711 1.220952 2.382856 3.658877 4.801650 15 C 1.524114 2.492440 3.616985 4.104113 5.423752 16 C 2.538057 3.398180 4.732554 5.404162 6.736255 17 C 3.820825 4.590584 5.810869 6.447055 7.710981 18 C 4.322455 5.031841 5.990476 6.452385 7.593463 19 C 3.814610 4.469996 5.155044 5.410559 6.458256 20 C 2.532490 3.236874 3.902771 4.116113 5.259130 21 H 2.725359 3.252092 3.499506 3.401982 4.416145 22 H 4.676846 5.237066 5.687708 5.782500 6.663717 23 H 5.405904 6.077094 6.994840 7.445554 8.532348 24 H 4.684594 5.419745 6.720448 7.438088 8.719074 25 H 2.734653 3.532636 5.000119 5.779683 7.144712 26 O 1.426262 2.447898 2.912068 2.686819 3.990654 27 H 1.956826 3.278228 3.873303 3.588870 4.832308 28 H 1.092309 2.075675 3.373335 3.934949 5.308580 6 7 8 9 10 6 C 0.000000 7 C 1.395132 0.000000 8 C 2.408609 1.385383 0.000000 9 H 3.389454 2.143109 1.079964 0.000000 10 H 2.155182 1.083384 2.139728 2.465513 0.000000 11 H 1.083606 2.154687 3.391177 4.286285 2.487068 12 H 2.150842 3.393383 3.860352 4.940269 4.293170 13 H 3.393871 3.868738 3.396105 4.284708 4.952003 14 O 5.018876 4.184887 2.799766 2.459723 4.823333 15 C 6.191962 5.879484 4.695648 4.823815 6.750708 16 C 7.410305 6.936529 5.657484 5.556902 7.717502 17 C 8.348768 7.865010 6.637091 6.489268 8.590930 18 C 8.246302 7.882293 6.797380 6.767190 8.610389 19 C 7.172508 6.971355 6.021338 6.180260 7.757109 20 C 6.057162 5.906686 4.923526 5.195324 6.779544 21 H 5.299301 5.352472 4.558621 5.036682 6.276876 22 H 7.363396 7.275034 6.485424 6.723387 8.034290 23 H 9.148691 8.776275 7.731612 7.664437 9.456554 24 H 9.314090 8.750086 7.480752 7.225047 9.426644 25 H 7.779676 7.224369 5.882388 5.681854 7.974998 26 O 5.097483 5.224639 4.315516 4.876702 6.266951 27 H 6.003875 6.183651 5.274127 5.800715 7.229350 28 H 6.081079 5.743445 4.507041 4.621765 6.629803 11 12 13 14 15 11 H 0.000000 12 H 2.480323 0.000000 13 H 4.287119 2.461863 0.000000 14 O 6.078945 5.756291 3.997892 0.000000 15 C 7.233262 6.032459 3.756263 2.848594 0.000000 16 C 8.467781 7.394398 5.100198 3.295280 1.395056 17 C 9.371570 8.338816 6.147167 4.400440 2.420563 18 C 9.200841 8.135839 6.142344 5.017292 2.798362 19 C 8.080389 6.921919 5.081554 4.735580 2.418592 20 C 7.014712 5.752119 3.751351 3.733851 1.396864 21 H 6.198571 4.807307 3.006697 4.008373 2.150271 22 H 8.179988 7.028062 5.466621 5.577009 3.397697 23 H 10.069153 9.051462 7.146463 5.999908 3.881811 24 H 10.347252 9.375621 7.154253 5.065366 3.399333 25 H 8.858410 7.845321 5.504359 3.251900 2.148391 26 O 6.077983 4.358245 1.904694 3.532042 2.461112 27 H 6.954608 5.071128 2.691035 4.249867 2.642164 28 H 7.146552 5.947073 3.594806 2.503817 2.161426 16 17 18 19 20 16 C 0.000000 17 C 1.392314 0.000000 18 C 2.411621 1.391570 0.000000 19 C 2.778700 2.407590 1.392972 0.000000 20 C 2.407002 2.782413 2.413692 1.390796 0.000000 21 H 3.389449 3.865682 3.394342 2.147572 1.083290 22 H 3.862229 3.390841 2.150842 1.083538 2.145265 23 H 3.394595 2.151006 1.083453 2.151561 3.395359 24 H 2.147566 1.083520 2.150508 3.391632 3.865909 25 H 1.083547 2.147661 3.391964 3.862230 3.389691 26 O 3.646013 4.796483 5.053829 4.277063 2.932858 27 H 3.647491 4.715361 4.989595 4.307608 3.105533 28 H 2.635386 4.021150 4.815013 4.572245 3.420532 21 22 23 24 25 21 H 0.000000 22 H 2.468616 0.000000 23 H 4.288582 2.479379 0.000000 24 H 4.949167 4.289128 2.480519 0.000000 25 H 4.285576 4.945758 4.287734 2.469413 0.000000 26 O 2.679749 4.938672 6.105949 5.723949 3.941628 27 H 2.985950 4.975148 6.002096 5.592463 3.928825 28 H 3.763158 5.523544 5.878691 4.696464 2.386724 26 27 28 26 O 0.000000 27 H 0.965101 0.000000 28 H 2.072902 2.334418 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 0.637136 0.308894 -1.329513 2 6 0 -0.441240 1.030925 -0.502131 3 6 0 -1.752562 0.403946 -0.111691 4 6 0 -2.184881 -0.846479 -0.566068 5 6 0 -3.417406 -1.350777 -0.164384 6 6 0 -4.225520 -0.630278 0.708392 7 6 0 -3.791940 0.605277 1.189857 8 6 0 -2.568416 1.115884 0.787919 9 1 0 -2.229888 2.072216 1.158257 10 1 0 -4.406904 1.168626 1.881360 11 1 0 -5.182760 -1.031582 1.019595 12 1 0 -3.740086 -2.315570 -0.536705 13 1 0 -1.554638 -1.419767 -1.231055 14 8 0 -0.068872 2.087433 -0.016482 15 6 0 1.828070 0.002749 -0.429027 16 6 0 2.950210 0.831583 -0.424958 17 6 0 4.033506 0.551938 0.403780 18 6 0 4.003433 -0.561055 1.238531 19 6 0 2.886559 -1.393500 1.238209 20 6 0 1.804915 -1.113945 0.409833 21 1 0 0.941481 -1.768161 0.408530 22 1 0 2.857665 -2.262967 1.884155 23 1 0 4.846252 -0.782143 1.882461 24 1 0 4.901415 1.200497 0.392808 25 1 0 2.980173 1.696288 -1.077232 26 8 0 0.107502 -0.851584 -1.967479 27 1 0 0.797224 -1.231765 -2.525301 28 1 0 0.909833 1.056568 -2.077684 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1779766 0.2959189 0.2887399 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1003.5088616372 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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= 504 RedAO= T EigKep= 1.21D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632224/Gau-9355.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.994961 -0.100123 0.002172 0.004822 Ang= -11.51 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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= 14061675. Iteration 1 A*A^-1 deviation from unit magnitude is 1.09D-14 for 178. Iteration 1 A*A^-1 deviation from orthogonality is 3.73D-15 for 1706 178. Iteration 1 A^-1*A deviation from unit magnitude is 1.09D-14 for 178. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1685 164. Error on total polarization charges = 0.01799 SCF Done: E(RB3LYP) = -691.361765217 A.U. after 13 cycles NFock= 13 Conv=0.76D-08 -V/T= 2.0041 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 0.004750655 -0.003932337 0.003132743 2 6 0.000896612 0.023587535 0.001536374 3 6 -0.006938657 -0.003568499 0.001761301 4 6 0.004932357 -0.000780905 -0.000815706 5 6 0.000211537 0.001193171 0.001150388 6 6 0.000109426 0.000114466 -0.000903355 7 6 -0.000752734 0.000555790 0.000326223 8 6 0.000735110 -0.002459689 -0.002885903 9 1 -0.001581089 -0.000330469 0.000158887 10 1 0.000394955 -0.000003156 0.000003254 11 1 -0.000156381 -0.000228159 0.000272814 12 1 0.000315461 0.000295090 0.000504770 13 1 0.002482678 -0.000127806 0.006794571 14 8 0.003472854 -0.009683490 0.006780699 15 6 0.001311651 -0.001229934 -0.002271842 16 6 0.000764998 -0.000726859 -0.000245001 17 6 0.000255066 -0.000129945 0.000389886 18 6 0.000236286 0.000051693 0.000073604 19 6 -0.000050524 0.000273855 -0.000058937 20 6 -0.000015584 -0.000751589 -0.000095952 21 1 -0.000007847 0.000099711 -0.000123049 22 1 -0.000008452 0.000047399 0.000027641 23 1 -0.000012715 -0.000019616 0.000000816 24 1 0.000019822 -0.000066460 0.000012971 25 1 -0.000114891 -0.000131518 -0.000031341 26 8 -0.008251242 -0.002430140 -0.010037635 27 1 -0.000777028 -0.000057879 -0.000928981 28 1 -0.002222324 0.000439738 -0.004529241 ------------------------------------------------------------------- Cartesian Forces: Max 0.023587535 RMS 0.003678256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033246959 RMS 0.005125028 Search for a local minimum. Step number 4 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 4 3 DE= 1.62D-03 DEPred=-4.74D-03 R=-3.43D-01 Trust test=-3.43D-01 RLast= 5.55D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00072 0.00488 0.00619 0.01277 0.01528 Eigenvalues --- 0.01645 0.02078 0.02131 0.02154 0.02164 Eigenvalues --- 0.02174 0.02177 0.02180 0.02186 0.02189 Eigenvalues --- 0.02192 0.02194 0.02197 0.02201 0.02202 Eigenvalues --- 0.02210 0.02223 0.03459 0.05406 0.06898 Eigenvalues --- 0.07800 0.15907 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16006 0.16025 0.18890 0.20549 0.21999 Eigenvalues --- 0.22000 0.22005 0.22011 0.23381 0.23482 Eigenvalues --- 0.24862 0.24994 0.26845 0.28528 0.31258 Eigenvalues --- 0.32878 0.33998 0.35423 0.35556 0.35570 Eigenvalues --- 0.35573 0.35581 0.35613 0.35627 0.35629 Eigenvalues --- 0.35748 0.35883 0.40751 0.41849 0.42434 Eigenvalues --- 0.42463 0.42487 0.45939 0.46222 0.46493 Eigenvalues --- 0.46642 0.46949 0.46983 0.47134 0.47652 Eigenvalues --- 0.54237 0.70947 0.96847 RFO step: Lambda=-3.89968824D-03 EMin= 7.17127628D-04 Quartic linear search produced a step of -0.57169. Iteration 1 RMS(Cart)= 0.22749790 RMS(Int)= 0.01931196 Iteration 2 RMS(Cart)= 0.05829004 RMS(Int)= 0.00145798 Iteration 3 RMS(Cart)= 0.00154451 RMS(Int)= 0.00115720 Iteration 4 RMS(Cart)= 0.00000101 RMS(Int)= 0.00115720 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00115720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90845 0.01483 0.02074 -0.01313 0.00761 2.91606 R2 2.88016 -0.00258 -0.00745 0.01202 0.00456 2.88472 R3 2.69524 -0.00345 -0.00427 0.00070 -0.00357 2.69168 R4 2.06416 0.00178 0.00370 -0.00499 -0.00129 2.06288 R5 2.84409 0.00235 0.01308 -0.01140 0.00168 2.84577 R6 2.30726 -0.00017 -0.00290 0.00573 0.00283 2.31009 R7 2.64354 0.00583 0.00770 -0.00582 0.00188 2.64542 R8 2.66027 -0.00144 -0.00009 0.00155 0.00146 2.66173 R9 2.62854 0.00168 0.00127 0.00024 0.00151 2.63005 R10 2.04237 -0.00654 -0.00688 0.00268 -0.00420 2.03817 R11 2.62795 -0.00172 -0.00173 0.00041 -0.00132 2.62662 R12 2.04717 0.00007 -0.00007 0.00028 0.00020 2.04737 R13 2.63642 -0.00164 -0.00392 0.00422 0.00029 2.63671 R14 2.04772 -0.00001 0.00011 -0.00010 0.00001 2.04773 R15 2.61799 -0.00059 0.00034 -0.00165 -0.00131 2.61668 R16 2.04730 -0.00003 -0.00009 0.00017 0.00008 2.04738 R17 2.04084 0.00151 0.00108 -0.00074 0.00034 2.04118 R18 2.63627 -0.00097 -0.00032 -0.00013 -0.00045 2.63582 R19 2.63969 -0.00038 -0.00030 0.00032 0.00002 2.63971 R20 2.63109 -0.00026 0.00008 -0.00042 -0.00034 2.63075 R21 2.04761 0.00017 0.00066 -0.00121 -0.00055 2.04706 R22 2.62969 0.00021 -0.00021 0.00062 0.00041 2.63010 R23 2.04756 -0.00002 -0.00001 -0.00002 -0.00003 2.04753 R24 2.63234 -0.00018 0.00027 -0.00070 -0.00043 2.63191 R25 2.04743 -0.00001 0.00003 -0.00008 -0.00005 2.04738 R26 2.62822 0.00006 -0.00026 0.00058 0.00032 2.62854 R27 2.04759 0.00004 0.00005 -0.00007 -0.00002 2.04757 R28 2.04712 -0.00003 -0.00007 0.00015 0.00009 2.04721 R29 1.82378 0.00101 0.00123 -0.00120 0.00003 1.82380 A1 1.90086 -0.00417 0.00881 -0.02346 -0.01482 1.88604 A2 1.94119 0.01614 -0.00887 0.06266 0.05383 1.99502 A3 1.79468 -0.00100 0.02101 -0.04096 -0.01975 1.77493 A4 1.97252 -0.00681 -0.01758 0.01779 0.00001 1.97253 A5 1.92527 0.00045 0.00215 -0.00466 -0.00242 1.92285 A6 1.92119 -0.00395 -0.00257 -0.01667 -0.01903 1.90216 A7 2.15857 0.03325 0.03406 0.01027 0.05170 2.21027 A8 1.98896 -0.00761 0.00019 -0.03306 -0.02563 1.96333 A9 2.12119 -0.02421 -0.03076 0.00820 -0.01495 2.10623 A10 2.16202 0.02277 0.03423 -0.01464 0.01952 2.18154 A11 2.04885 -0.01830 -0.02382 0.00620 -0.01766 2.03119 A12 2.07204 -0.00446 -0.01032 0.00792 -0.00244 2.06960 A13 2.09915 0.00025 0.00348 -0.00437 -0.00089 2.09827 A14 2.08723 0.00291 0.00866 -0.01028 -0.00162 2.08560 A15 2.09681 -0.00316 -0.01216 0.01464 0.00247 2.09928 A16 2.10402 0.00094 0.00091 0.00144 0.00236 2.10639 A17 2.08010 0.00017 0.00167 -0.00353 -0.00186 2.07824 A18 2.09905 -0.00111 -0.00260 0.00210 -0.00050 2.09856 A19 2.08844 -0.00048 -0.00109 -0.00033 -0.00141 2.08703 A20 2.09637 0.00055 0.00094 0.00010 0.00104 2.09741 A21 2.09834 -0.00008 0.00014 0.00023 0.00037 2.09871 A22 2.09527 0.00002 -0.00031 0.00022 -0.00009 2.09518 A23 2.09946 -0.00041 -0.00123 0.00173 0.00050 2.09996 A24 2.08845 0.00039 0.00154 -0.00196 -0.00042 2.08803 A25 2.10696 0.00376 0.00735 -0.00488 0.00246 2.10942 A26 2.07751 -0.00245 -0.00456 0.00324 -0.00131 2.07619 A27 2.09870 -0.00130 -0.00278 0.00163 -0.00115 2.09755 A28 2.10704 -0.00088 -0.00461 0.00798 0.00337 2.11041 A29 2.09721 0.00024 0.00510 -0.00982 -0.00471 2.09250 A30 2.07892 0.00064 -0.00049 0.00182 0.00133 2.08025 A31 2.10395 -0.00040 0.00060 -0.00193 -0.00133 2.10262 A32 2.08819 0.00025 0.00025 -0.00000 0.00025 2.08844 A33 2.09103 0.00016 -0.00085 0.00193 0.00108 2.09211 A34 2.09541 0.00016 -0.00041 0.00112 0.00072 2.09613 A35 2.09091 -0.00015 0.00024 -0.00078 -0.00054 2.09037 A36 2.09685 -0.00002 0.00016 -0.00033 -0.00018 2.09667 A37 2.08881 0.00002 0.00005 0.00003 0.00009 2.08890 A38 2.09776 -0.00003 -0.00013 0.00014 0.00002 2.09778 A39 2.09660 0.00001 0.00007 -0.00018 -0.00011 2.09649 A40 2.09854 -0.00032 -0.00015 -0.00017 -0.00032 2.09822 A41 2.09530 0.00014 -0.00026 0.00070 0.00044 2.09573 A42 2.08935 0.00018 0.00041 -0.00053 -0.00012 2.08923 A43 2.10073 -0.00010 0.00039 -0.00088 -0.00050 2.10024 A44 2.08895 0.00017 -0.00063 0.00158 0.00094 2.08989 A45 2.09348 -0.00007 0.00025 -0.00070 -0.00044 2.09303 A46 1.88985 -0.00122 -0.00293 0.00236 -0.00058 1.88928 D1 -1.91297 -0.00100 -0.09212 0.28781 0.19701 -1.71595 D2 1.04871 0.00483 0.09190 0.19842 0.28876 1.33747 D3 0.27217 -0.00150 -0.11432 0.33715 0.22440 0.49658 D4 -3.04934 0.00433 0.06970 0.24776 0.31615 -2.73319 D5 2.32783 0.00079 -0.10982 0.32373 0.21534 2.54317 D6 -0.99368 0.00661 0.07420 0.23435 0.30708 -0.68660 D7 -1.71605 0.00537 -0.01119 0.03124 0.01999 -1.69606 D8 1.42077 0.00543 -0.00666 0.02398 0.01725 1.43802 D9 2.40041 -0.00762 0.00593 -0.04481 -0.03882 2.36158 D10 -0.74596 -0.00757 0.01046 -0.05207 -0.04156 -0.78752 D11 0.24135 0.00217 0.02014 -0.03244 -0.01228 0.22907 D12 -2.90502 0.00222 0.02466 -0.03970 -0.01502 -2.92003 D13 3.06756 0.00127 0.00489 -0.01434 -0.00965 3.05790 D14 -1.07115 0.00299 -0.00261 0.01538 0.01288 -1.05827 D15 1.09015 -0.00436 -0.01403 0.00958 -0.00436 1.08579 D16 -0.11342 0.00438 0.07109 0.11454 0.18741 0.07400 D17 3.00247 0.00474 0.07572 0.09060 0.16804 -3.11267 D18 -3.06195 -0.00412 -0.12365 0.21447 0.08910 -2.97285 D19 0.05394 -0.00376 -0.11902 0.19054 0.06972 0.12367 D20 -3.13326 -0.00087 0.00408 -0.02705 -0.02324 3.12668 D21 0.00941 -0.00055 0.00833 -0.02320 -0.01514 -0.00573 D22 0.03435 -0.00105 -0.00049 -0.00279 -0.00328 0.03107 D23 -3.10616 -0.00073 0.00375 0.00106 0.00483 -3.10133 D24 3.13728 0.00012 -0.00212 0.01765 0.01517 -3.13074 D25 0.00187 -0.00016 -0.00364 0.01894 0.01500 0.01687 D26 -0.02865 0.00090 0.00275 -0.00535 -0.00255 -0.03119 D27 3.11913 0.00061 0.00123 -0.00406 -0.00271 3.11642 D28 -0.01746 0.00053 -0.00178 0.00929 0.00746 -0.01000 D29 3.12851 0.00040 0.00066 0.00450 0.00517 3.13368 D30 3.12305 0.00021 -0.00595 0.00539 -0.00071 3.12234 D31 -0.01417 0.00008 -0.00351 0.00061 -0.00300 -0.01717 D32 -0.00596 0.00004 0.00153 -0.00741 -0.00586 -0.01183 D33 -3.13759 -0.00021 0.00266 -0.00825 -0.00555 3.14004 D34 3.13121 0.00017 -0.00092 -0.00259 -0.00355 3.12766 D35 -0.00042 -0.00007 0.00022 -0.00342 -0.00324 -0.00366 D36 0.01177 -0.00014 0.00076 -0.00074 0.00006 0.01183 D37 -3.12620 -0.00021 -0.00042 0.00265 0.00221 -3.12399 D38 -3.13980 0.00011 -0.00037 0.00010 -0.00024 -3.14004 D39 0.00541 0.00004 -0.00155 0.00349 0.00191 0.00732 D40 0.00573 -0.00026 -0.00281 0.00702 0.00416 0.00989 D41 3.14107 0.00002 -0.00127 0.00572 0.00433 -3.13779 D42 -3.13945 -0.00020 -0.00165 0.00366 0.00202 -3.13743 D43 -0.00412 0.00009 -0.00011 0.00236 0.00219 -0.00192 D44 3.13628 -0.00016 0.00198 -0.00524 -0.00325 3.13303 D45 -0.01206 -0.00003 0.00291 -0.00528 -0.00236 -0.01442 D46 -0.00059 -0.00021 -0.00249 0.00197 -0.00052 -0.00111 D47 3.13426 -0.00008 -0.00156 0.00194 0.00037 3.13463 D48 -3.13592 0.00012 -0.00366 0.00824 0.00459 -3.13132 D49 0.01297 0.00007 -0.00431 0.00876 0.00447 0.01743 D50 0.00098 0.00016 0.00080 0.00112 0.00191 0.00289 D51 -3.13332 0.00011 0.00016 0.00163 0.00179 -3.13154 D52 -0.00099 0.00013 0.00251 -0.00361 -0.00110 -0.00209 D53 3.13513 0.00009 0.00162 -0.00203 -0.00042 3.13472 D54 -3.13583 -0.00001 0.00157 -0.00356 -0.00199 -3.13782 D55 0.00030 -0.00005 0.00068 -0.00199 -0.00131 -0.00101 D56 0.00219 0.00000 -0.00080 0.00212 0.00132 0.00350 D57 3.13886 -0.00003 -0.00086 0.00167 0.00080 3.13966 D58 -3.13392 0.00004 0.00009 0.00054 0.00063 -3.13329 D59 0.00275 0.00001 0.00003 0.00009 0.00012 0.00288 D60 -0.00180 -0.00006 -0.00088 0.00096 0.00008 -0.00172 D61 3.13922 -0.00002 -0.00011 -0.00027 -0.00037 3.13885 D62 -3.13848 -0.00002 -0.00082 0.00141 0.00059 -3.13789 D63 0.00254 0.00001 -0.00005 0.00018 0.00014 0.00268 D64 0.00021 -0.00003 0.00088 -0.00259 -0.00171 -0.00149 D65 3.13450 0.00002 0.00152 -0.00310 -0.00157 3.13293 D66 -3.14081 -0.00006 0.00011 -0.00136 -0.00125 3.14112 D67 -0.00652 -0.00001 0.00075 -0.00187 -0.00112 -0.00764 Item Value Threshold Converged? Maximum Force 0.033247 0.000450 NO RMS Force 0.005125 0.000300 NO Maximum Displacement 1.334293 0.001800 NO RMS Displacement 0.276069 0.001200 NO Predicted change in Energy=-4.594251D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.148337 -0.421312 -0.181233 2 6 0 0.017476 -0.400923 1.352810 3 6 0 1.276010 -0.083817 2.116561 4 6 0 2.483231 0.327540 1.539402 5 6 0 3.582980 0.612241 2.343458 6 6 0 3.497288 0.504704 3.726588 7 6 0 2.291380 0.120797 4.314144 8 6 0 1.193161 -0.164109 3.520353 9 1 0 0.257557 -0.458102 3.973042 10 1 0 2.206536 0.048944 5.391849 11 1 0 4.359185 0.727028 4.344585 12 1 0 4.510344 0.921965 1.876693 13 1 0 2.551774 0.430260 0.467942 14 8 0 -1.039278 -0.582713 1.939841 15 6 0 -0.763706 0.908748 -0.608497 16 6 0 -2.136133 1.025729 -0.828205 17 6 0 -2.688851 2.245750 -1.207794 18 6 0 -1.872945 3.361745 -1.368804 19 6 0 -0.501604 3.250555 -1.152474 20 6 0 0.051029 2.031091 -0.775265 21 1 0 1.119386 1.948099 -0.616084 22 1 0 0.139831 4.114679 -1.278486 23 1 0 -2.301229 4.311543 -1.665912 24 1 0 -3.755571 2.322240 -1.381703 25 1 0 -2.774156 0.158679 -0.707381 26 8 0 1.042344 -0.739095 -0.895469 27 1 0 0.824338 -0.802119 -1.833524 28 1 0 -0.869335 -1.229938 -0.315160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543114 0.000000 3 C 2.724432 1.505915 0.000000 4 C 3.232107 2.577872 1.399897 0.000000 5 C 4.622232 3.836757 2.420349 1.391764 0.000000 6 C 5.423943 4.308605 2.805819 2.417329 1.389948 7 C 5.143396 3.769924 2.429447 2.789040 2.406939 8 C 3.945569 2.477208 1.408525 2.414574 2.774713 9 H 4.174219 2.631828 2.150314 3.390200 3.854817 10 H 6.068428 4.616080 3.407494 3.872406 3.391842 11 H 6.489951 5.391978 3.889412 3.398212 2.149460 12 H 5.267140 4.712786 3.395593 2.139227 1.083421 13 H 2.904686 2.810075 2.147043 1.078552 2.148036 14 O 2.306249 1.222449 2.375013 3.660189 4.791251 15 C 1.526530 2.484393 3.545641 3.936226 5.262664 16 C 2.542407 3.380857 4.641709 5.237514 6.552760 17 C 3.823775 4.570096 5.674358 6.162552 7.390237 18 C 4.323900 5.013835 5.825425 6.053126 7.148970 19 C 3.814540 4.458607 4.996452 4.969855 5.988828 20 C 2.531186 3.231798 3.786301 3.765021 4.920797 21 H 2.722191 3.257092 3.408894 3.021986 4.075867 22 H 4.675705 5.227747 5.517664 5.270146 6.102525 23 H 5.407322 6.057756 6.813437 7.002669 8.023951 24 H 4.688320 5.397134 6.583598 7.171773 8.405667 25 H 2.740100 3.514364 4.943410 5.719849 7.065870 26 O 1.424373 2.493887 3.091329 3.023650 4.332619 27 H 1.954783 3.311301 4.040191 3.924880 5.201701 28 H 1.091627 2.062965 3.439384 4.135799 5.503179 6 7 8 9 10 6 C 0.000000 7 C 1.395286 0.000000 8 C 2.408079 1.384687 0.000000 9 H 3.388745 2.141940 1.080145 0.000000 10 H 2.155657 1.083425 2.138882 2.463458 0.000000 11 H 1.083611 2.155055 3.390750 4.285548 2.488063 12 H 2.150000 3.392173 3.858092 4.938163 4.292554 13 H 3.393864 3.867408 3.393569 4.282328 4.950702 14 O 4.995536 4.150364 2.767135 2.414791 4.780236 15 C 6.091985 5.846949 4.693374 4.888942 6.750241 16 C 7.263129 6.845840 5.604451 5.566280 7.648657 17 C 8.102326 7.733688 6.575167 6.544708 8.505649 18 C 7.935055 7.755078 6.762877 6.904026 8.562899 19 C 6.880122 6.890577 6.030545 6.371920 7.772547 20 C 5.871392 5.879667 4.957389 5.365179 6.827036 21 H 5.157189 5.386998 4.645102 5.252868 6.394055 22 H 7.025325 7.201233 6.515089 6.964389 8.080522 23 H 8.786004 8.626441 7.690225 7.816309 9.396897 24 H 9.055497 8.593872 7.396083 7.246295 9.305676 25 H 7.688357 7.132798 5.806681 5.610532 7.875274 26 O 5.379330 5.425825 4.455653 4.939356 6.442571 27 H 6.306131 6.387316 5.404359 5.844296 7.405457 28 H 6.197750 5.765853 4.483419 4.500477 6.608061 11 12 13 14 15 11 H 0.000000 12 H 2.480189 0.000000 13 H 4.287559 2.462184 0.000000 14 O 6.053232 5.750335 4.011016 0.000000 15 C 7.128117 5.830261 3.518533 2.965539 0.000000 16 C 8.308798 7.176552 4.900107 3.384118 1.394816 17 C 9.100013 7.943228 5.793811 4.541905 2.419280 18 C 8.855732 7.565193 5.616527 5.215446 2.797440 19 C 7.759711 6.302206 4.461270 4.954336 2.418402 20 C 6.817159 5.305519 3.218998 3.923333 1.396874 21 H 6.049425 4.331914 2.351740 4.194948 2.150894 22 H 7.803720 6.264978 4.737343 5.814930 3.397536 23 H 9.661052 8.392664 6.570337 6.208680 3.880865 24 H 10.059042 8.994624 6.839837 5.181665 3.398097 25 H 8.759563 7.766852 5.460831 3.250731 2.148091 26 O 6.372528 4.740361 2.346201 3.520879 2.461616 27 H 7.280279 5.506797 3.130422 4.214201 2.636217 28 H 7.271888 6.194824 3.882459 2.352193 2.161292 16 17 18 19 20 16 C 0.000000 17 C 1.392134 0.000000 18 C 2.412153 1.391787 0.000000 19 C 2.779691 2.407642 1.392745 0.000000 20 C 2.407744 2.782104 2.413421 1.390964 0.000000 21 H 3.390305 3.865409 3.393970 2.147491 1.083335 22 H 3.863207 3.391066 2.150892 1.083525 2.145333 23 H 3.394934 2.151191 1.083429 2.151270 3.395118 24 H 2.147063 1.083506 2.150584 3.391550 3.865583 25 H 1.083258 2.147919 3.392534 3.862939 3.390015 26 O 3.636186 4.788388 5.053696 4.285690 2.944671 27 H 3.621614 4.692925 4.982877 4.318116 3.121699 28 H 2.637429 4.023412 4.816737 4.572870 3.419514 21 22 23 24 25 21 H 0.000000 22 H 2.468273 0.000000 23 H 4.288195 2.479441 0.000000 24 H 4.948875 4.289247 2.480566 0.000000 25 H 4.286028 4.946454 4.288207 2.469591 0.000000 26 O 2.702777 4.951803 6.105900 5.712108 3.925182 27 H 3.022071 4.995150 5.995566 5.562493 3.891079 28 H 3.761049 5.523707 5.880720 4.699558 2.389653 26 27 28 26 O 0.000000 27 H 0.965115 0.000000 28 H 2.057231 2.314517 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 0.701088 0.957304 -1.114224 2 6 0 -0.458437 1.210085 -0.127915 3 6 0 -1.713847 0.390294 0.012328 4 6 0 -1.982823 -0.792173 -0.687053 5 6 0 -3.171665 -1.481445 -0.466679 6 6 0 -4.101291 -1.015488 0.455620 7 6 0 -3.831921 0.147874 1.177321 8 6 0 -2.651218 0.838841 0.963161 9 1 0 -2.438861 1.737747 1.523149 10 1 0 -4.540734 0.512847 1.910934 11 1 0 -5.024882 -1.557999 0.619556 12 1 0 -3.364088 -2.390664 -1.023542 13 1 0 -1.258139 -1.169160 -1.391319 14 8 0 -0.224660 2.129676 0.642852 15 6 0 1.807531 0.219397 -0.364846 16 6 0 2.896059 0.909951 0.167841 17 6 0 3.894763 0.228939 0.858384 18 6 0 3.812186 -1.150414 1.024632 19 6 0 2.728475 -1.845512 0.493457 20 6 0 1.731639 -1.165442 -0.198356 21 1 0 0.894920 -1.711966 -0.616479 22 1 0 2.659108 -2.919742 0.616928 23 1 0 4.589463 -1.682192 1.560234 24 1 0 4.738558 0.775859 1.261960 25 1 0 2.965863 1.983084 0.037607 26 8 0 0.313767 0.304649 -2.319572 27 1 0 1.083880 0.259098 -2.899484 28 1 0 1.018812 1.975213 -1.347808 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0596482 0.3112593 0.2963418 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1002.9269757506 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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= 504 RedAO= T EigKep= 1.25D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/632224/Gau-9355.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.953957 -0.299684 0.012228 -0.002463 Ang= -34.91 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.979289 -0.201965 0.012720 -0.006407 Ang= -23.36 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= 13983843. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2145. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1914 1130. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 2145. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2154 316. Error on total polarization charges = 0.01777 SCF Done: E(RB3LYP) = -691.365457912 A.U. after 14 cycles NFock= 14 Conv=0.33D-08 -V/T= 2.0042 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 0.001211615 -0.001535770 -0.001608029 2 6 -0.001735699 0.006401561 0.001531838 3 6 -0.006357109 -0.000894526 0.002123066 4 6 -0.003511089 -0.001863544 -0.000595234 5 6 0.001070920 0.000945618 -0.002657705 6 6 -0.001247053 -0.000046909 -0.000380262 7 6 0.000256001 0.000392456 0.000402784 8 6 0.001266054 -0.001596265 -0.003563587 9 1 -0.001120548 -0.000542486 -0.000139231 10 1 0.000490660 -0.000041153 -0.000072189 11 1 -0.000138872 -0.000160513 -0.000133645 12 1 0.000149216 0.000244407 0.000610491 13 1 0.001711440 -0.001504138 -0.001332583 14 8 0.005202658 -0.002366029 0.005712482 15 6 0.002528724 -0.001485783 -0.001452876 16 6 0.000556343 -0.000626359 -0.000002767 17 6 0.000057911 0.000004338 0.000293788 18 6 0.000103869 -0.000131570 -0.000001182 19 6 0.000464371 0.000125641 -0.000212370 20 6 -0.000806302 0.000251710 -0.000300901 21 1 -0.000608533 0.000594304 -0.000371812 22 1 -0.000037000 0.000072922 -0.000010150 23 1 -0.000042391 -0.000023356 0.000053603 24 1 0.000014460 -0.000042236 -0.000014784 25 1 -0.000224058 -0.000244655 0.000026094 26 8 0.004189033 0.001692360 0.005051943 27 1 -0.000656618 0.000427410 0.000028843 28 1 -0.002788004 0.001952565 -0.002985623 ------------------------------------------------------------------- Cartesian Forces: Max 0.006401561 RMS 0.001883238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015819672 RMS 0.002616166 Search for a local minimum. Step number 5 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 DE= -2.07D-03 DEPred=-4.59D-03 R= 4.50D-01 Trust test= 4.50D-01 RLast= 8.79D-01 DXMaxT set to 1.50D-01 ITU= 0 -1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00290 0.00483 0.00620 0.01271 0.01522 Eigenvalues --- 0.01582 0.01877 0.02135 0.02155 0.02165 Eigenvalues --- 0.02174 0.02178 0.02181 0.02186 0.02189 Eigenvalues --- 0.02190 0.02194 0.02197 0.02201 0.02202 Eigenvalues --- 0.02208 0.02223 0.03172 0.03964 0.06844 Eigenvalues --- 0.07721 0.15885 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16016 0.16109 0.17755 0.20305 0.21999 Eigenvalues --- 0.22000 0.22004 0.22025 0.23318 0.23482 Eigenvalues --- 0.24843 0.25078 0.27215 0.30002 0.30963 Eigenvalues --- 0.33433 0.34234 0.35427 0.35556 0.35570 Eigenvalues --- 0.35573 0.35582 0.35613 0.35627 0.35634 Eigenvalues --- 0.35746 0.36286 0.40741 0.41616 0.42440 Eigenvalues --- 0.42483 0.42634 0.46110 0.46347 0.46497 Eigenvalues --- 0.46647 0.46949 0.46998 0.47137 0.47657 Eigenvalues --- 0.54251 0.67889 0.96952 RFO step: Lambda=-4.79319847D-03 EMin= 2.90053095D-03 Quartic linear search produced a step of -0.27522. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.726 Iteration 1 RMS(Cart)= 0.18067395 RMS(Int)= 0.00754579 Iteration 2 RMS(Cart)= 0.01648742 RMS(Int)= 0.00045039 Iteration 3 RMS(Cart)= 0.00011618 RMS(Int)= 0.00044730 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00044730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91606 0.00105 0.00789 -0.00635 0.00154 2.91760 R2 2.88472 -0.00156 -0.00484 -0.00148 -0.00632 2.87840 R3 2.69168 -0.00007 -0.00107 0.01002 0.00894 2.70062 R4 2.06288 0.00076 0.00214 -0.00139 0.00074 2.06362 R5 2.84577 -0.01018 0.00584 -0.05205 -0.04621 2.79955 R6 2.31009 -0.00140 -0.00218 0.00159 -0.00059 2.30951 R7 2.64542 -0.00090 0.00319 -0.01063 -0.00744 2.63798 R8 2.66173 -0.00404 -0.00044 -0.01282 -0.01326 2.64847 R9 2.63005 -0.00103 0.00020 -0.00298 -0.00278 2.62728 R10 2.03817 0.00129 -0.00215 0.00732 0.00517 2.04333 R11 2.62662 0.00032 -0.00047 0.00380 0.00333 2.62995 R12 2.04737 -0.00006 -0.00009 -0.00004 -0.00013 2.04724 R13 2.63671 0.00036 -0.00197 0.00641 0.00443 2.64114 R14 2.04773 -0.00022 0.00005 -0.00070 -0.00065 2.04708 R15 2.61668 0.00048 0.00052 0.00012 0.00064 2.61732 R16 2.04738 -0.00011 -0.00006 -0.00018 -0.00024 2.04713 R17 2.04118 0.00106 0.00042 0.00362 0.00405 2.04522 R18 2.63582 -0.00045 -0.00003 -0.00130 -0.00133 2.63449 R19 2.63971 0.00037 -0.00015 0.00023 0.00008 2.63979 R20 2.63075 -0.00017 0.00013 -0.00045 -0.00032 2.63044 R21 2.04706 0.00033 0.00047 0.00038 0.00085 2.04791 R22 2.63010 -0.00010 -0.00021 0.00021 0.00000 2.63010 R23 2.04753 -0.00001 0.00000 -0.00002 -0.00002 2.04751 R24 2.63191 -0.00015 0.00025 -0.00040 -0.00015 2.63176 R25 2.04738 -0.00002 0.00003 -0.00006 -0.00003 2.04735 R26 2.62854 -0.00008 -0.00021 0.00016 -0.00005 2.62849 R27 2.04757 0.00004 0.00003 0.00010 0.00013 2.04769 R28 2.04721 -0.00070 -0.00006 -0.00116 -0.00122 2.04599 R29 1.82380 0.00009 0.00058 -0.00097 -0.00039 1.82341 A1 1.88604 0.00642 0.00832 0.02472 0.03317 1.91921 A2 1.99502 -0.00899 -0.01909 0.03136 0.01147 2.00650 A3 1.77493 0.00300 0.01555 -0.00474 0.01156 1.78649 A4 1.97253 0.00072 -0.00847 0.01950 0.01017 1.98270 A5 1.92285 -0.00417 0.00170 -0.07255 -0.07042 1.85243 A6 1.90216 0.00309 0.00400 -0.00581 -0.00264 1.89952 A7 2.21027 -0.01504 0.00217 -0.06481 -0.06060 2.14966 A8 1.96333 0.01582 0.00715 0.05975 0.06889 2.03222 A9 2.10623 -0.00063 -0.01069 0.00122 -0.00738 2.09885 A10 2.18154 -0.00755 0.01111 -0.04115 -0.03071 2.15084 A11 2.03119 0.00479 -0.00661 0.02224 0.01489 2.04609 A12 2.06960 0.00280 -0.00430 0.02148 0.01626 2.08586 A13 2.09827 -0.00019 0.00192 -0.00617 -0.00446 2.09380 A14 2.08560 0.00120 0.00462 0.00369 0.00827 2.09387 A15 2.09928 -0.00101 -0.00653 0.00267 -0.00388 2.09540 A16 2.10639 -0.00179 -0.00021 -0.00564 -0.00601 2.10038 A17 2.07824 0.00154 0.00132 0.00514 0.00647 2.08471 A18 2.09856 0.00025 -0.00111 0.00054 -0.00055 2.09801 A19 2.08703 0.00114 -0.00014 0.00541 0.00503 2.09206 A20 2.09741 -0.00057 0.00017 -0.00194 -0.00181 2.09560 A21 2.09871 -0.00056 -0.00004 -0.00323 -0.00330 2.09541 A22 2.09518 -0.00031 -0.00012 -0.00226 -0.00254 2.09264 A23 2.09996 -0.00031 -0.00073 -0.00041 -0.00107 2.09889 A24 2.08803 0.00062 0.00086 0.00269 0.00362 2.09165 A25 2.10942 -0.00162 0.00286 -0.01095 -0.00825 2.10117 A26 2.07619 0.00016 -0.00183 0.00097 -0.00084 2.07535 A27 2.09755 0.00146 -0.00102 0.01006 0.00906 2.10662 A28 2.11041 -0.00318 -0.00315 -0.00489 -0.00804 2.10238 A29 2.09250 0.00354 0.00375 0.00383 0.00759 2.10009 A30 2.08025 -0.00036 -0.00060 0.00102 0.00042 2.08067 A31 2.10262 0.00018 0.00065 -0.00117 -0.00052 2.10210 A32 2.08844 -0.00005 0.00005 0.00029 0.00034 2.08878 A33 2.09211 -0.00013 -0.00071 0.00091 0.00020 2.09231 A34 2.09613 0.00010 -0.00039 0.00082 0.00043 2.09656 A35 2.09037 -0.00009 0.00027 -0.00082 -0.00056 2.08981 A36 2.09667 -0.00001 0.00012 -0.00001 0.00011 2.09679 A37 2.08890 -0.00000 0.00000 0.00015 0.00015 2.08906 A38 2.09778 -0.00005 -0.00006 -0.00024 -0.00030 2.09748 A39 2.09649 0.00005 0.00006 0.00008 0.00015 2.09664 A40 2.09822 -0.00022 0.00001 -0.00082 -0.00081 2.09741 A41 2.09573 0.00004 -0.00025 0.00046 0.00021 2.09594 A42 2.08923 0.00019 0.00023 0.00037 0.00060 2.08983 A43 2.10024 0.00030 0.00032 -0.00000 0.00032 2.10055 A44 2.08989 0.00046 -0.00057 0.00285 0.00229 2.09218 A45 2.09303 -0.00076 0.00024 -0.00286 -0.00261 2.09042 A46 1.88928 -0.00132 -0.00125 -0.00305 -0.00431 1.88497 D1 -1.71595 -0.00148 -0.09857 -0.02762 -0.12613 -1.84208 D2 1.33747 0.00065 -0.03523 -0.07705 -0.11304 1.22442 D3 0.49658 -0.00203 -0.11680 0.04156 -0.07473 0.42184 D4 -2.73319 0.00010 -0.05346 -0.00787 -0.06165 -2.79484 D5 2.54317 -0.00070 -0.11213 0.04633 -0.06513 2.47804 D6 -0.68660 0.00144 -0.04879 -0.00311 -0.05205 -0.73865 D7 -1.69606 -0.00351 -0.01089 0.04159 0.03128 -1.66478 D8 1.43802 -0.00341 -0.00795 0.03545 0.02807 1.46609 D9 2.36158 0.00272 0.01354 -0.03340 -0.01986 2.34172 D10 -0.78752 0.00282 0.01647 -0.03954 -0.02308 -0.81059 D11 0.22907 0.00127 0.01308 0.01363 0.02614 0.25521 D12 -2.92003 0.00138 0.01601 0.00749 0.02292 -2.89711 D13 3.05790 -0.00032 0.00501 -0.00543 -0.00004 3.05786 D14 -1.05827 0.00171 -0.00480 0.07042 0.06532 -0.99295 D15 1.08579 -0.00090 -0.00555 -0.01361 -0.01924 1.06655 D16 0.07400 0.00028 -0.01736 -0.17015 -0.18663 -0.11263 D17 -3.11267 0.00131 -0.00980 -0.10134 -0.11096 3.05956 D18 -2.97285 -0.00268 -0.08405 -0.11929 -0.20352 3.10681 D19 0.12367 -0.00164 -0.07649 -0.05049 -0.12785 -0.00419 D20 3.12668 0.00001 0.00836 0.00517 0.01265 3.13933 D21 -0.00573 -0.00040 0.00818 -0.01990 -0.01255 -0.01828 D22 0.03107 -0.00109 0.00067 -0.06500 -0.06459 -0.03352 D23 -3.10133 -0.00150 0.00048 -0.09007 -0.08980 3.09205 D24 -3.13074 0.00028 -0.00520 -0.00437 -0.01100 3.14145 D25 0.01687 -0.00004 -0.00588 -0.02024 -0.02721 -0.01033 D26 -0.03119 0.00096 0.00202 0.05810 0.06046 0.02926 D27 3.11642 0.00064 0.00134 0.04224 0.04425 -3.12252 D28 -0.01000 0.00056 -0.00291 0.03065 0.02731 0.01731 D29 3.13368 0.00028 -0.00111 0.01257 0.01130 -3.13821 D30 3.12234 0.00098 -0.00267 0.05592 0.05260 -3.10825 D31 -0.01717 0.00071 -0.00086 0.03784 0.03659 0.01942 D32 -0.01183 0.00024 0.00235 0.01304 0.01537 0.00354 D33 3.14004 -0.00021 0.00281 -0.01414 -0.01119 3.12885 D34 3.12766 0.00051 0.00054 0.03133 0.03151 -3.12401 D35 -0.00366 0.00007 0.00100 0.00416 0.00495 0.00129 D36 0.01183 -0.00038 0.00035 -0.02031 -0.01975 -0.00791 D37 -3.12399 -0.00042 -0.00081 -0.02329 -0.02402 3.13517 D38 -3.14004 0.00006 -0.00011 0.00689 0.00682 -3.13322 D39 0.00732 0.00002 -0.00127 0.00391 0.00254 0.00986 D40 0.00989 -0.00024 -0.00250 -0.01594 -0.01846 -0.00857 D41 -3.13779 0.00008 -0.00180 0.00009 -0.00199 -3.13978 D42 -3.13743 -0.00020 -0.00135 -0.01299 -0.01422 3.13154 D43 -0.00192 0.00012 -0.00066 0.00304 0.00225 0.00032 D44 3.13303 -0.00003 0.00185 -0.00989 -0.00801 3.12502 D45 -0.01442 0.00007 0.00205 -0.00603 -0.00395 -0.01837 D46 -0.00111 -0.00015 -0.00106 -0.00380 -0.00486 -0.00597 D47 3.13463 -0.00005 -0.00085 0.00006 -0.00081 3.13383 D48 -3.13132 -0.00005 -0.00303 0.00780 0.00481 -3.12651 D49 0.01743 0.00004 -0.00330 0.00988 0.00661 0.02404 D50 0.00289 0.00004 -0.00014 0.00174 0.00160 0.00449 D51 -3.13154 0.00013 -0.00042 0.00382 0.00340 -3.12814 D52 -0.00209 0.00015 0.00151 0.00327 0.00478 0.00269 D53 3.13472 0.00007 0.00089 0.00123 0.00213 3.13684 D54 -3.13782 0.00005 0.00130 -0.00060 0.00072 -3.13710 D55 -0.00101 -0.00003 0.00069 -0.00263 -0.00194 -0.00295 D56 0.00350 -0.00003 -0.00075 -0.00063 -0.00138 0.00212 D57 3.13966 -0.00003 -0.00064 -0.00099 -0.00163 3.13803 D58 -3.13329 0.00005 -0.00013 0.00142 0.00129 -3.13200 D59 0.00288 0.00004 -0.00002 0.00105 0.00104 0.00391 D60 -0.00172 -0.00009 -0.00045 -0.00142 -0.00187 -0.00359 D61 3.13885 -0.00002 0.00005 -0.00023 -0.00018 3.13867 D62 -3.13789 -0.00008 -0.00056 -0.00106 -0.00162 -3.13951 D63 0.00268 -0.00001 -0.00006 0.00014 0.00008 0.00276 D64 -0.00149 0.00008 0.00089 0.00086 0.00176 0.00027 D65 3.13293 -0.00001 0.00116 -0.00119 -0.00001 3.13291 D66 3.14112 0.00001 0.00040 -0.00033 0.00007 3.14119 D67 -0.00764 -0.00007 0.00067 -0.00238 -0.00171 -0.00935 Item Value Threshold Converged? Maximum Force 0.015820 0.000450 NO RMS Force 0.002616 0.000300 NO Maximum Displacement 0.908758 0.001800 NO RMS Displacement 0.188158 0.001200 NO Predicted change in Energy=-3.284398D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052005 -0.289653 -0.143194 2 6 0 0.021142 -0.321482 1.398671 3 6 0 1.269746 -0.072558 2.156131 4 6 0 2.515944 0.083824 1.546833 5 6 0 3.644563 0.317844 2.324250 6 6 0 3.543143 0.376956 3.711002 7 6 0 2.301390 0.196031 4.326374 8 6 0 1.174695 -0.032053 3.553826 9 1 0 0.206464 -0.172230 4.016666 10 1 0 2.216196 0.234846 5.405618 11 1 0 4.427327 0.547778 4.313090 12 1 0 4.606984 0.441071 1.842371 13 1 0 2.604948 0.008069 0.471883 14 8 0 -1.035504 -0.486274 1.990250 15 6 0 -0.744895 0.985881 -0.604719 16 6 0 -2.109986 0.985825 -0.887695 17 6 0 -2.746779 2.156222 -1.290483 18 6 0 -2.022099 3.337707 -1.416990 19 6 0 -0.657016 3.342625 -1.141221 20 6 0 -0.021222 2.173386 -0.737055 21 1 0 1.041858 2.182740 -0.532139 22 1 0 -0.086086 4.258271 -1.240243 23 1 0 -2.516214 4.248411 -1.733614 24 1 0 -3.807343 2.142215 -1.511781 25 1 0 -2.677242 0.067152 -0.794523 26 8 0 1.185956 -0.542072 -0.811088 27 1 0 1.011943 -0.573859 -1.759644 28 1 0 -0.743204 -1.106464 -0.361298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543927 0.000000 3 C 2.661025 1.481460 0.000000 4 C 3.096779 2.531850 1.395961 0.000000 5 C 4.485749 3.794023 2.412557 1.390296 0.000000 6 C 5.312653 4.270735 2.790702 2.413439 1.391711 7 C 5.074583 3.746838 2.417930 2.790066 2.414011 8 C 3.903729 2.461533 1.401508 2.416691 2.781102 9 H 4.169536 2.628786 2.145249 3.391067 3.863285 10 H 6.017404 4.602541 3.398445 3.873355 3.397344 11 H 6.373710 5.353870 3.873965 3.394232 2.149668 12 H 5.116894 4.669937 3.391079 2.141825 1.083350 13 H 2.743421 2.764705 2.150803 1.081286 2.146631 14 O 2.357438 1.222138 2.347947 3.624143 4.760376 15 C 1.523184 2.511889 3.577900 4.009483 5.319067 16 C 2.533063 3.387954 4.669865 5.304693 6.624018 17 C 3.815807 4.586061 5.742742 6.327832 7.569358 18 C 4.319903 5.049005 5.935769 6.321855 7.431521 19 C 3.815172 4.509616 5.123321 5.283285 6.297807 20 C 2.533807 3.284432 3.883477 4.002453 5.123730 21 H 2.731399 3.322803 3.516404 3.301591 4.290788 22 H 4.678492 5.286729 5.668308 5.653704 6.492327 23 H 5.403313 6.093711 6.937895 7.309428 8.358875 24 H 4.678629 5.403502 6.643466 7.319567 8.577550 25 H 2.728261 3.498916 4.929969 5.696614 7.053709 26 O 1.429106 2.507686 3.005304 2.778562 4.076095 27 H 1.955932 3.319689 3.956142 3.691525 4.940041 28 H 1.092020 2.073141 3.385024 3.959773 5.337914 6 7 8 9 10 6 C 0.000000 7 C 1.397629 0.000000 8 C 2.408638 1.385026 0.000000 9 H 3.395359 2.149477 1.082286 0.000000 10 H 2.157014 1.083297 2.141284 2.476676 0.000000 11 H 1.083269 2.154881 3.390030 4.292082 2.486090 12 H 2.151198 3.397952 3.864393 4.946542 4.295943 13 H 3.392371 3.870992 3.397882 4.283774 4.954220 14 O 4.966906 4.130118 2.745189 2.397388 4.770567 15 C 6.114205 5.849735 4.691962 4.858344 6.742127 16 C 7.312770 6.875357 5.617144 5.546151 7.673696 17 C 8.230660 7.802272 6.605591 6.504550 8.553396 18 C 8.126148 7.845312 6.803219 6.841840 8.610394 19 C 7.069696 6.967627 6.065235 6.301080 7.795816 20 C 5.976376 5.911242 4.970496 5.305810 6.818828 21 H 5.246096 5.398016 4.649522 5.189932 6.358484 22 H 7.262970 7.293083 6.555878 6.881135 8.102834 23 H 9.019303 8.738110 7.739651 7.747307 9.459020 24 H 9.188212 8.671119 7.430243 7.213254 9.368644 25 H 7.686932 7.143317 5.809939 5.614321 7.900355 26 O 5.181722 5.308720 4.394624 4.939979 6.349207 27 H 6.102375 6.268574 5.343501 5.846012 7.310623 28 H 6.095649 5.739366 4.490088 4.576159 6.619252 11 12 13 14 15 11 H 0.000000 12 H 2.479540 0.000000 13 H 4.285700 2.464524 0.000000 14 O 6.025560 5.720097 3.975261 0.000000 15 C 7.150431 5.909964 3.651936 2.997592 0.000000 16 C 8.365197 7.271018 5.003505 3.406488 1.394112 17 C 9.244183 8.175227 6.030048 4.546917 2.418162 18 C 9.067118 7.934650 6.005322 5.215888 2.796805 19 C 7.963117 6.710479 4.935766 4.960830 2.418636 20 C 6.923594 5.574464 3.612049 3.942176 1.396919 21 H 6.132760 4.624049 2.860158 4.219184 2.151796 22 H 8.060903 6.789582 5.313874 5.817919 3.398008 23 H 9.923210 8.833089 7.005071 6.202976 3.880216 24 H 10.211814 9.216568 7.043222 5.182303 3.396831 25 H 8.763197 7.755835 5.432200 3.279718 2.148035 26 O 6.160476 4.439690 1.990530 3.575680 2.470913 27 H 7.056983 5.189307 2.802858 4.273338 2.617847 28 H 7.163855 5.989619 3.625810 2.449460 2.106458 16 17 18 19 20 16 C 0.000000 17 C 1.391967 0.000000 18 C 2.412307 1.391787 0.000000 19 C 2.780270 2.407683 1.392668 0.000000 20 C 2.407473 2.781229 2.412771 1.390936 0.000000 21 H 3.390154 3.863879 3.391865 2.145342 1.082691 22 H 3.863853 3.391227 2.151005 1.083593 2.145729 23 H 3.394859 2.150996 1.083412 2.151278 3.394679 24 H 2.146565 1.083497 2.150647 3.391586 3.864697 25 H 1.083707 2.148261 3.393111 3.863966 3.390275 26 O 3.633671 4.793434 5.070643 4.312355 2.972621 27 H 3.597131 4.669202 4.962175 4.301944 3.108131 28 H 2.553989 3.939901 4.743492 4.517754 3.379330 21 22 23 24 25 21 H 0.000000 22 H 2.466070 0.000000 23 H 4.286073 2.479725 0.000000 24 H 4.947332 4.289427 2.480381 0.000000 25 H 4.286754 4.947548 4.288444 2.469306 0.000000 26 O 2.742841 4.984532 6.124202 5.712215 3.910975 27 H 3.017698 4.982462 5.975188 5.537510 3.866839 28 H 3.746264 5.475832 5.805300 4.611559 2.303380 26 27 28 26 O 0.000000 27 H 0.964909 0.000000 28 H 2.059734 2.306421 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 0.629989 0.548389 -1.242684 2 6 0 -0.471898 1.121912 -0.325826 3 6 0 -1.731711 0.402724 -0.025224 4 6 0 -2.094942 -0.795208 -0.643067 5 6 0 -3.293545 -1.414338 -0.306986 6 6 0 -4.145602 -0.835538 0.628882 7 6 0 -3.797312 0.376521 1.231355 8 6 0 -2.601369 0.992641 0.902093 9 1 0 -2.318019 1.930515 1.361928 10 1 0 -4.458587 0.835662 1.956225 11 1 0 -5.083927 -1.315748 0.878714 12 1 0 -3.565610 -2.345413 -0.789404 13 1 0 -1.450964 -1.232991 -1.393278 14 8 0 -0.224975 2.186497 0.221266 15 6 0 1.811151 0.077340 -0.404200 16 6 0 2.907077 0.913172 -0.194729 17 6 0 3.977551 0.489775 0.587826 18 6 0 3.962571 -0.776237 1.165806 19 6 0 2.873088 -1.617829 0.955392 20 6 0 1.802715 -1.193898 0.174823 21 1 0 0.962697 -1.856501 0.008855 22 1 0 2.855975 -2.605822 1.400084 23 1 0 4.796778 -1.107908 1.772334 24 1 0 4.825490 1.147016 0.739482 25 1 0 2.924741 1.898150 -0.646311 26 8 0 0.180520 -0.419870 -2.192842 27 1 0 0.927379 -0.652186 -2.757891 28 1 0 0.973105 1.435655 -1.778908 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1208367 0.3018230 0.2917532 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1003.0295506253 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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= 504 RedAO= T EigKep= 1.13D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632224/Gau-9355.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.992984 0.117916 -0.008821 -0.000863 Ang= 13.58 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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= 14440908. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 154. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 2191 1142. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 1433. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1856 526. Error on total polarization charges = 0.01795 SCF Done: E(RB3LYP) = -691.364931682 A.U. after 14 cycles NFock= 14 Conv=0.79D-08 -V/T= 2.0041 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 -0.012074773 -0.007441728 -0.005631380 2 6 0.001898474 0.007295006 0.000789427 3 6 -0.000465734 -0.004958535 0.000142280 4 6 0.005717421 0.002267944 -0.001046636 5 6 0.001049081 -0.000349769 0.001803222 6 6 -0.001057722 -0.000887266 -0.000435645 7 6 0.000854705 0.000361492 -0.000314879 8 6 0.001458073 0.002036018 0.002482330 9 1 0.000475065 0.000141196 -0.000247498 10 1 0.000486303 -0.000095390 0.000011618 11 1 0.000004551 0.000470834 0.000209491 12 1 0.000204679 0.000130175 0.000486266 13 1 0.000708049 0.001845127 0.004340666 14 8 0.000299408 -0.002627936 -0.005095124 15 6 0.005584615 0.002762371 0.001264785 16 6 0.000000200 -0.000210599 0.000191561 17 6 -0.000085291 0.000096471 -0.000092137 18 6 -0.000030734 -0.000120626 0.000028199 19 6 0.000322880 0.000142973 -0.000247382 20 6 -0.000927816 0.000459786 -0.000305254 21 1 0.000417318 -0.000158989 0.000322708 22 1 -0.000048725 0.000016714 -0.000052921 23 1 -0.000058201 -0.000013114 0.000032767 24 1 0.000001378 0.000012116 0.000008590 25 1 -0.000089594 -0.000005405 -0.000090674 26 8 -0.003177753 0.001422627 0.002701558 27 1 -0.001282727 0.000096866 -0.000541747 28 1 -0.000183130 -0.002688360 -0.000714190 ------------------------------------------------------------------- Cartesian Forces: Max 0.012074773 RMS 0.002445187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018831075 RMS 0.002924589 Search for a local minimum. Step number 6 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 DE= 5.26D-04 DEPred=-3.28D-03 R=-1.60D-01 Trust test=-1.60D-01 RLast= 4.53D-01 DXMaxT set to 7.50D-02 ITU= -1 0 -1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00355 0.00619 0.00847 0.01281 0.01530 Eigenvalues --- 0.01785 0.02105 0.02153 0.02161 0.02174 Eigenvalues --- 0.02177 0.02179 0.02186 0.02188 0.02189 Eigenvalues --- 0.02194 0.02197 0.02201 0.02202 0.02209 Eigenvalues --- 0.02223 0.02298 0.02747 0.04401 0.07161 Eigenvalues --- 0.07948 0.15814 0.15948 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16007 0.16032 0.19380 0.20734 0.21990 Eigenvalues --- 0.21999 0.22001 0.22005 0.23395 0.23485 Eigenvalues --- 0.24877 0.24942 0.27324 0.29504 0.31170 Eigenvalues --- 0.33927 0.35238 0.35432 0.35556 0.35570 Eigenvalues --- 0.35573 0.35582 0.35613 0.35627 0.35640 Eigenvalues --- 0.35822 0.36258 0.40807 0.42115 0.42438 Eigenvalues --- 0.42480 0.42650 0.45975 0.46361 0.46491 Eigenvalues --- 0.46648 0.46949 0.46987 0.47137 0.47658 Eigenvalues --- 0.54242 0.78474 0.96794 RFO step: Lambda=-1.59970760D-03 EMin= 3.54797477D-03 Quartic linear search produced a step of -0.54182. Maximum step size ( 0.075) exceeded in Quadratic search. -- Step size scaled by 0.951 Iteration 1 RMS(Cart)= 0.14214050 RMS(Int)= 0.00405259 Iteration 2 RMS(Cart)= 0.00866254 RMS(Int)= 0.00026061 Iteration 3 RMS(Cart)= 0.00003272 RMS(Int)= 0.00026014 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91760 0.00356 -0.00083 0.00971 0.00888 2.92648 R2 2.87840 -0.00014 0.00343 -0.00425 -0.00082 2.87757 R3 2.70062 -0.00514 -0.00485 -0.00601 -0.01086 2.68976 R4 2.06362 0.00227 -0.00040 0.00388 0.00348 2.06709 R5 2.79955 0.01192 0.02504 0.00170 0.02674 2.82629 R6 2.30951 -0.00237 0.00032 -0.00273 -0.00241 2.30709 R7 2.63798 0.00658 0.00403 0.00619 0.01023 2.64821 R8 2.64847 0.00358 0.00718 -0.00161 0.00558 2.65405 R9 2.62728 0.00201 0.00150 0.00058 0.00207 2.62935 R10 2.04333 -0.00439 -0.00280 -0.00351 -0.00631 2.03702 R11 2.62995 -0.00197 -0.00181 -0.00155 -0.00336 2.62659 R12 2.04724 -0.00002 0.00007 -0.00018 -0.00010 2.04713 R13 2.64114 -0.00262 -0.00240 -0.00298 -0.00538 2.63576 R14 2.04708 0.00019 0.00035 -0.00008 0.00027 2.04735 R15 2.61732 0.00017 -0.00035 0.00087 0.00053 2.61785 R16 2.04713 -0.00003 0.00013 -0.00023 -0.00010 2.04704 R17 2.04522 -0.00055 -0.00219 0.00103 -0.00116 2.04406 R18 2.63449 0.00014 0.00072 -0.00015 0.00057 2.63506 R19 2.63979 0.00016 -0.00005 0.00077 0.00072 2.64052 R20 2.63044 0.00009 0.00017 -0.00003 0.00014 2.63057 R21 2.04791 0.00005 -0.00046 0.00076 0.00030 2.04821 R22 2.63010 -0.00004 -0.00000 -0.00032 -0.00033 2.62977 R23 2.04751 -0.00000 0.00001 -0.00003 -0.00002 2.04750 R24 2.63176 0.00011 0.00008 0.00007 0.00015 2.63191 R25 2.04735 0.00001 0.00002 -0.00002 -0.00000 2.04735 R26 2.62849 0.00007 0.00003 -0.00015 -0.00012 2.62837 R27 2.04769 -0.00001 -0.00007 0.00005 -0.00002 2.04767 R28 2.04599 0.00047 0.00066 -0.00064 0.00002 2.04601 R29 1.82341 0.00076 0.00021 0.00094 0.00115 1.82456 A1 1.91921 -0.00184 -0.01797 0.00518 -0.01443 1.90478 A2 2.00650 0.00198 -0.00622 -0.03582 -0.04292 1.96357 A3 1.78649 0.00047 -0.00626 0.03518 0.02887 1.81536 A4 1.98270 -0.00250 -0.00551 -0.02156 -0.02819 1.95451 A5 1.85243 0.00338 0.03816 0.00391 0.04218 1.89461 A6 1.89952 -0.00096 0.00143 0.02305 0.02541 1.92493 A7 2.14966 0.01883 0.03284 0.00503 0.03734 2.18700 A8 2.03222 -0.01443 -0.03733 0.01124 -0.02662 2.00561 A9 2.09885 -0.00429 0.00400 -0.01185 -0.00838 2.09048 A10 2.15084 0.01265 0.01664 0.01108 0.02800 2.17884 A11 2.04609 -0.00638 -0.00807 -0.00484 -0.01262 2.03346 A12 2.08586 -0.00623 -0.00881 -0.00655 -0.01498 2.07088 A13 2.09380 0.00137 0.00242 0.00385 0.00636 2.10017 A14 2.09387 0.00065 -0.00448 0.00844 0.00399 2.09786 A15 2.09540 -0.00201 0.00210 -0.01243 -0.01031 2.08509 A16 2.10038 0.00099 0.00326 -0.00249 0.00082 2.10120 A17 2.08471 0.00006 -0.00351 0.00519 0.00167 2.08638 A18 2.09801 -0.00104 0.00030 -0.00270 -0.00241 2.09560 A19 2.09206 -0.00004 -0.00273 0.00159 -0.00105 2.09101 A20 2.09560 0.00018 0.00098 -0.00044 0.00055 2.09615 A21 2.09541 -0.00013 0.00179 -0.00119 0.00060 2.09602 A22 2.09264 0.00077 0.00137 -0.00026 0.00118 2.09383 A23 2.09889 -0.00086 0.00058 -0.00291 -0.00236 2.09653 A24 2.09165 0.00009 -0.00196 0.00317 0.00118 2.09283 A25 2.10117 0.00317 0.00447 0.00353 0.00808 2.10925 A26 2.07535 -0.00160 0.00046 -0.00425 -0.00381 2.07154 A27 2.10662 -0.00157 -0.00491 0.00070 -0.00423 2.10239 A28 2.10238 -0.00059 0.00435 -0.00966 -0.00531 2.09707 A29 2.10009 0.00076 -0.00411 0.01134 0.00721 2.10730 A30 2.08067 -0.00017 -0.00023 -0.00163 -0.00186 2.07881 A31 2.10210 0.00003 0.00028 0.00089 0.00117 2.10327 A32 2.08878 0.00008 -0.00018 0.00006 -0.00013 2.08865 A33 2.09231 -0.00011 -0.00011 -0.00094 -0.00105 2.09126 A34 2.09656 0.00003 -0.00023 -0.00002 -0.00025 2.09631 A35 2.08981 -0.00001 0.00030 -0.00007 0.00024 2.09005 A36 2.09679 -0.00002 -0.00006 0.00007 0.00001 2.09680 A37 2.08906 0.00008 -0.00008 0.00013 0.00004 2.08910 A38 2.09748 -0.00010 0.00016 -0.00042 -0.00026 2.09722 A39 2.09664 0.00002 -0.00008 0.00030 0.00022 2.09685 A40 2.09741 -0.00017 0.00044 -0.00072 -0.00028 2.09713 A41 2.09594 0.00002 -0.00011 -0.00016 -0.00027 2.09567 A42 2.08983 0.00015 -0.00032 0.00088 0.00055 2.09038 A43 2.10055 0.00020 -0.00017 0.00135 0.00118 2.10173 A44 2.09218 -0.00032 -0.00124 0.00083 -0.00040 2.09178 A45 2.09042 0.00012 0.00142 -0.00220 -0.00079 2.08963 A46 1.88497 -0.00212 0.00233 -0.01068 -0.00835 1.87662 D1 -1.84208 0.00328 0.06834 0.07152 0.13971 -1.70237 D2 1.22442 0.00459 0.06125 0.13856 0.19937 1.42380 D3 0.42184 -0.00018 0.04049 0.01531 0.05637 0.47821 D4 -2.79484 0.00113 0.03340 0.08235 0.11603 -2.67881 D5 2.47804 -0.00006 0.03529 0.04807 0.08337 2.56141 D6 -0.73865 0.00124 0.02820 0.11511 0.14304 -0.59561 D7 -1.66478 -0.00087 -0.01695 -0.02377 -0.04083 -1.70561 D8 1.46609 -0.00077 -0.01521 -0.01839 -0.03370 1.43239 D9 2.34172 0.00014 0.01076 0.03952 0.05000 2.39172 D10 -0.81059 0.00024 0.01250 0.04490 0.05713 -0.75346 D11 0.25521 0.00053 -0.01416 0.02093 0.00714 0.26235 D12 -2.89711 0.00063 -0.01242 0.02632 0.01427 -2.88284 D13 3.05786 0.00137 0.00002 0.03519 0.03434 3.09221 D14 -0.99295 -0.00178 -0.03539 -0.01027 -0.04495 -1.03790 D15 1.06655 0.00027 0.01043 -0.00311 0.00748 1.07402 D16 -0.11263 0.00199 0.10112 -0.00679 0.09448 -0.01815 D17 3.05956 0.00089 0.06012 0.00509 0.06546 3.12502 D18 3.10681 0.00100 0.11027 -0.07727 0.03275 3.13956 D19 -0.00419 -0.00011 0.06927 -0.06539 0.00373 -0.00046 D20 3.13933 -0.00019 -0.00685 0.00119 -0.00551 3.13382 D21 -0.01828 0.00013 0.00680 -0.00931 -0.00232 -0.02060 D22 -0.03352 0.00094 0.03500 -0.01091 0.02414 -0.00938 D23 3.09205 0.00126 0.04865 -0.02141 0.02734 3.11939 D24 3.14145 0.00051 0.00596 0.00022 0.00646 -3.13527 D25 -0.01033 0.00070 0.01474 -0.00216 0.01277 0.00244 D26 0.02926 -0.00090 -0.03276 0.01132 -0.02147 0.00779 D27 -3.12252 -0.00071 -0.02397 0.00893 -0.01516 -3.13768 D28 0.01731 -0.00031 -0.01480 0.00254 -0.01217 0.00514 D29 -3.13821 -0.00002 -0.00612 0.00294 -0.00314 -3.14135 D30 -3.10825 -0.00065 -0.02850 0.01286 -0.01548 -3.12372 D31 0.01942 -0.00036 -0.01983 0.01325 -0.00644 0.01298 D32 0.00354 -0.00019 -0.00833 0.00568 -0.00263 0.00091 D33 3.12885 0.00029 0.00606 0.00289 0.00893 3.13778 D34 -3.12401 -0.00049 -0.01707 0.00522 -0.01175 -3.13576 D35 0.00129 -0.00001 -0.00268 0.00243 -0.00018 0.00111 D36 -0.00791 0.00020 0.01070 -0.00528 0.00538 -0.00253 D37 3.13517 0.00022 0.01302 -0.00787 0.00513 3.14031 D38 -3.13322 -0.00028 -0.00369 -0.00250 -0.00618 -3.13940 D39 0.00986 -0.00026 -0.00138 -0.00508 -0.00643 0.00343 D40 -0.00857 0.00026 0.01000 -0.00334 0.00667 -0.00189 D41 -3.13978 0.00006 0.00108 -0.00088 0.00025 -3.13953 D42 3.13154 0.00024 0.00770 -0.00077 0.00692 3.13846 D43 0.00032 0.00004 -0.00122 0.00168 0.00049 0.00082 D44 3.12502 0.00014 0.00434 0.00283 0.00713 3.13215 D45 -0.01837 0.00007 0.00214 0.00337 0.00548 -0.01289 D46 -0.00597 0.00004 0.00263 -0.00258 0.00006 -0.00591 D47 3.13383 -0.00004 0.00044 -0.00204 -0.00159 3.13223 D48 -3.12651 -0.00019 -0.00260 -0.00679 -0.00942 -3.13593 D49 0.02404 -0.00017 -0.00358 -0.00382 -0.00742 0.01662 D50 0.00449 -0.00010 -0.00086 -0.00152 -0.00238 0.00211 D51 -3.12814 -0.00008 -0.00184 0.00145 -0.00039 -3.12853 D52 0.00269 0.00002 -0.00259 0.00399 0.00140 0.00409 D53 3.13684 -0.00001 -0.00115 0.00145 0.00030 3.13714 D54 -3.13710 0.00009 -0.00039 0.00345 0.00305 -3.13405 D55 -0.00295 0.00006 0.00105 0.00091 0.00195 -0.00099 D56 0.00212 -0.00001 0.00075 -0.00128 -0.00053 0.00160 D57 3.13803 -0.00000 0.00088 -0.00118 -0.00029 3.13774 D58 -3.13200 0.00001 -0.00070 0.00128 0.00057 -3.13143 D59 0.00391 0.00002 -0.00056 0.00137 0.00081 0.00472 D60 -0.00359 -0.00004 0.00102 -0.00281 -0.00179 -0.00538 D61 3.13867 0.00001 0.00010 -0.00034 -0.00024 3.13843 D62 -3.13951 -0.00005 0.00088 -0.00290 -0.00202 -3.14153 D63 0.00276 -0.00000 -0.00004 -0.00043 -0.00048 0.00228 D64 0.00027 0.00010 -0.00095 0.00422 0.00326 0.00353 D65 3.13291 0.00008 0.00001 0.00127 0.00127 3.13418 D66 3.14119 0.00005 -0.00004 0.00176 0.00172 -3.14027 D67 -0.00935 0.00002 0.00092 -0.00119 -0.00028 -0.00963 Item Value Threshold Converged? Maximum Force 0.018831 0.000450 NO RMS Force 0.002925 0.000300 NO Maximum Displacement 0.681648 0.001800 NO RMS Displacement 0.143153 0.001200 NO Predicted change in Energy=-2.032309D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.149383 -0.399387 -0.162763 2 6 0 0.002423 -0.407056 1.378386 3 6 0 1.257559 -0.084330 2.124927 4 6 0 2.480295 0.251029 1.528020 5 6 0 3.589564 0.543895 2.315246 6 6 0 3.498971 0.501178 3.701566 7 6 0 2.289256 0.161677 4.307159 8 6 0 1.182183 -0.128656 3.526664 9 1 0 0.239652 -0.391024 3.987981 10 1 0 2.213223 0.125653 5.387134 11 1 0 4.366604 0.726641 4.309977 12 1 0 4.528447 0.801784 1.840357 13 1 0 2.571593 0.272503 0.454162 14 8 0 -1.013369 -0.689773 1.993803 15 6 0 -0.758897 0.926531 -0.597724 16 6 0 -2.127662 1.019952 -0.847005 17 6 0 -2.694435 2.231020 -1.234122 18 6 0 -1.895127 3.360748 -1.380457 19 6 0 -0.526139 3.273263 -1.139717 20 6 0 0.038650 2.063900 -0.748591 21 1 0 1.104723 2.002090 -0.569962 22 1 0 0.102410 4.148398 -1.254664 23 1 0 -2.334786 4.302890 -1.685168 24 1 0 -3.758744 2.288736 -1.428702 25 1 0 -2.753472 0.141347 -0.741264 26 8 0 1.077791 -0.666909 -0.832414 27 1 0 0.893049 -0.689488 -1.779823 28 1 0 -0.871677 -1.196401 -0.361729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548626 0.000000 3 C 2.704121 1.495608 0.000000 4 C 3.193273 2.568134 1.401372 0.000000 5 C 4.583670 3.827479 2.422630 1.391393 0.000000 6 C 5.390226 4.295102 2.802238 2.413416 1.389933 7 C 5.122690 3.759093 2.426326 2.787130 2.409276 8 C 3.931696 2.466666 1.404462 2.413262 2.777650 9 H 4.168944 2.620405 2.145033 3.388822 3.859278 10 H 6.054661 4.608848 3.405786 3.870375 3.392010 11 H 6.455035 5.378250 3.885650 3.394651 2.148520 12 H 5.228518 4.707399 3.400719 2.143785 1.083295 13 H 2.869798 2.813650 2.155336 1.077947 2.138587 14 O 2.341276 1.220861 2.353905 3.647978 4.776217 15 C 1.522747 2.502614 3.535642 3.932869 5.247945 16 C 2.529091 3.394993 4.638054 5.240730 6.550812 17 C 3.813678 4.588865 5.679992 6.190930 7.411683 18 C 4.320766 5.040661 5.839153 6.105236 7.188513 19 C 3.818998 4.490542 5.011278 5.028853 6.027042 20 C 2.538963 3.260516 3.789160 3.798827 4.930163 21 H 2.739651 3.288633 3.411588 3.059402 4.077401 22 H 4.683802 5.262615 5.538230 5.346696 6.156050 23 H 5.404176 6.085352 6.831506 7.065916 8.076589 24 H 4.675050 5.412339 6.589614 7.198615 8.429665 25 H 2.721827 3.519747 4.935013 5.705611 7.052546 26 O 1.423361 2.472160 3.019533 2.895043 4.205094 27 H 1.945689 3.293518 3.968143 3.787578 5.055890 28 H 1.093859 2.101217 3.457428 4.111194 5.486119 6 7 8 9 10 6 C 0.000000 7 C 1.394782 0.000000 8 C 2.407237 1.385307 0.000000 9 H 3.391345 2.146678 1.081672 0.000000 10 H 2.152976 1.083246 2.142209 2.473776 0.000000 11 H 1.083414 2.152805 3.389048 4.287725 2.481633 12 H 2.148088 3.392467 3.860937 4.942554 4.289177 13 H 3.384960 3.864918 3.395830 4.285568 4.948152 14 O 4.969510 4.121154 2.735866 2.374038 4.752947 15 C 6.065827 5.825300 4.678867 4.874602 6.730039 16 C 7.253801 6.841872 5.603870 5.565260 7.649022 17 C 8.106272 7.734672 6.577334 6.538680 8.506392 18 C 7.943576 7.751909 6.762072 6.888628 8.552465 19 C 6.879243 6.875818 6.022170 6.348757 7.746698 20 C 5.849770 5.851862 4.938905 5.338742 6.792104 21 H 5.121631 5.345704 4.618271 5.220171 6.343246 22 H 7.028731 7.184019 6.505398 6.936174 8.046831 23 H 8.803559 8.627827 7.692261 7.800332 9.388885 24 H 9.065839 8.602487 7.403526 7.246291 9.316594 25 H 7.678624 7.135552 5.811841 5.622096 7.888318 26 O 5.271007 5.345037 4.393424 4.900490 6.371823 27 H 6.184993 6.302795 5.343869 5.812364 7.332979 28 H 6.204410 5.799516 4.525265 4.561103 6.656865 11 12 13 14 15 11 H 0.000000 12 H 2.476058 0.000000 13 H 4.277338 2.455800 0.000000 14 O 6.026193 5.741081 4.018510 0.000000 15 C 7.099032 5.823729 3.553362 3.064834 0.000000 16 C 8.297951 7.181456 4.933023 3.497857 1.394412 17 C 9.102663 7.979045 5.866613 4.666531 2.419297 18 C 8.861650 7.627860 5.731900 5.345077 2.798053 19 C 7.753927 6.366937 4.597930 5.075628 2.419728 20 C 6.790328 5.334216 3.327389 4.026187 1.397301 21 H 6.006700 4.355716 2.488375 4.278473 2.151901 22 H 7.801091 6.353644 4.903011 5.933414 3.399095 23 H 9.676775 8.472960 6.700248 6.340951 3.881464 24 H 10.069452 9.031905 6.905327 5.303031 3.397824 25 H 8.749463 7.754180 5.459173 3.346538 2.148360 26 O 6.261187 4.605192 2.183853 3.515818 2.442858 27 H 7.152389 5.342819 2.955270 4.227846 2.595728 28 H 7.277535 6.164679 3.831379 2.413562 2.138984 16 17 18 19 20 16 C 0.000000 17 C 1.392040 0.000000 18 C 2.412046 1.391615 0.000000 19 C 2.779922 2.407632 1.392745 0.000000 20 C 2.406745 2.780904 2.412585 1.390872 0.000000 21 H 3.389640 3.863563 3.391453 2.144810 1.082700 22 H 3.863493 3.391032 2.150900 1.083581 2.145998 23 H 3.394569 2.150683 1.083412 2.151477 3.394622 24 H 2.146768 1.083488 2.150489 3.391540 3.864364 25 H 1.083867 2.147819 3.392619 3.863765 3.390017 26 O 3.622243 4.773788 5.035932 4.265206 2.923039 27 H 3.594027 4.658025 4.933339 4.257608 3.061794 28 H 2.593302 3.978785 4.780467 4.550007 3.407040 21 22 23 24 25 21 H 0.000000 22 H 2.465783 0.000000 23 H 4.285742 2.479743 0.000000 24 H 4.947010 4.289189 2.479970 0.000000 25 H 4.286885 4.947333 4.287738 2.468688 0.000000 26 O 2.682007 4.931211 6.088660 5.699427 3.916652 27 H 2.958575 4.930116 5.945731 5.534644 3.881496 28 H 3.765616 5.505729 5.842464 4.649706 2.339823 26 27 28 26 O 0.000000 27 H 0.965517 0.000000 28 H 2.074206 2.319959 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 0.691522 0.915606 -1.119799 2 6 0 -0.468468 1.221310 -0.140406 3 6 0 -1.704126 0.394301 0.020982 4 6 0 -1.992352 -0.765604 -0.710723 5 6 0 -3.169502 -1.469572 -0.476799 6 6 0 -4.075015 -1.027101 0.480374 7 6 0 -3.802595 0.130019 1.209947 8 6 0 -2.630717 0.832468 0.981166 9 1 0 -2.410570 1.729735 1.543715 10 1 0 -4.505285 0.480137 1.956316 11 1 0 -4.991838 -1.576921 0.656210 12 1 0 -3.379336 -2.364728 -1.049682 13 1 0 -1.308432 -1.112841 -1.468119 14 8 0 -0.312365 2.218532 0.546384 15 6 0 1.804752 0.199462 -0.367061 16 6 0 2.903753 0.915627 0.105899 17 6 0 3.920177 0.270354 0.804670 18 6 0 3.848973 -1.100550 1.033022 19 6 0 2.757543 -1.823440 0.557677 20 6 0 1.740203 -1.177174 -0.136501 21 1 0 0.898319 -1.747055 -0.508933 22 1 0 2.697324 -2.891620 0.729466 23 1 0 4.641308 -1.604227 1.573666 24 1 0 4.770573 0.838096 1.163057 25 1 0 2.967409 1.982327 -0.075392 26 8 0 0.261864 0.181316 -2.260925 27 1 0 1.026450 0.070340 -2.839989 28 1 0 1.053197 1.903734 -1.418667 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0657366 0.3115697 0.2956988 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1003.7285873302 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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= 504 RedAO= T EigKep= 1.16D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/632224/Gau-9355.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999886 0.014729 -0.002228 -0.002461 Ang= 1.73 deg. B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.994672 -0.102882 0.006425 -0.001371 Ang= -11.83 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= 13983843. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2158. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 991 396. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2158. Iteration 1 A^-1*A deviation from orthogonality is 1.29D-15 for 2151 1051. Error on total polarization charges = 0.01781 SCF Done: E(RB3LYP) = -691.367183316 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0041 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 0.000746938 0.004027990 0.000706503 2 6 -0.000412677 -0.004027198 -0.000478475 3 6 0.000253877 0.000115349 -0.000697436 4 6 -0.000065446 0.000572713 -0.000253954 5 6 -0.000102803 -0.000096216 -0.000334670 6 6 -0.000037668 -0.000234187 0.000312576 7 6 0.000088010 0.000037224 -0.000046394 8 6 0.000146084 0.000465778 0.000202654 9 1 0.000112390 0.000059143 -0.000067571 10 1 0.000016325 -0.000065215 -0.000005772 11 1 0.000006498 0.000117613 0.000094836 12 1 -0.000066709 0.000016128 0.000005440 13 1 -0.000480554 0.000119474 -0.000451760 14 8 -0.000895164 0.000683137 -0.000210575 15 6 -0.000112866 0.000498852 0.000144513 16 6 -0.000422500 0.000274007 0.000274091 17 6 -0.000203409 -0.000047017 -0.000080920 18 6 -0.000095824 0.000008121 -0.000039776 19 6 -0.000066389 -0.000164903 0.000122637 20 6 -0.000141287 0.000097699 -0.000153037 21 1 -0.000059242 0.000056292 0.000053443 22 1 0.000019086 -0.000071673 -0.000016316 23 1 -0.000020878 -0.000001558 -0.000004682 24 1 -0.000009137 0.000028109 -0.000012508 25 1 -0.000085416 -0.000006970 -0.000057670 26 8 0.000625906 -0.002647845 0.000935061 27 1 0.000544327 -0.000066934 -0.000255403 28 1 0.000718527 0.000252084 0.000315166 ------------------------------------------------------------------- Cartesian Forces: Max 0.004027990 RMS 0.000750973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004560559 RMS 0.000735406 Search for a local minimum. Step number 7 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 5 7 DE= -1.73D-03 DEPred=-2.03D-03 R= 8.49D-01 TightC=F SS= 1.41D+00 RLast= 3.20D-01 DXNew= 1.2613D-01 9.6111D-01 Trust test= 8.49D-01 RLast= 3.20D-01 DXMaxT set to 1.26D-01 ITU= 1 -1 0 -1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00323 0.00616 0.00847 0.01279 0.01529 Eigenvalues --- 0.01792 0.02109 0.02154 0.02162 0.02173 Eigenvalues --- 0.02177 0.02178 0.02186 0.02189 0.02190 Eigenvalues --- 0.02194 0.02197 0.02201 0.02202 0.02208 Eigenvalues --- 0.02223 0.02286 0.03254 0.05965 0.06913 Eigenvalues --- 0.08068 0.15777 0.15954 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16010 0.16150 0.18289 0.20678 0.21983 Eigenvalues --- 0.22000 0.22003 0.22055 0.23298 0.23484 Eigenvalues --- 0.24653 0.25023 0.27318 0.29537 0.31251 Eigenvalues --- 0.34067 0.35159 0.35426 0.35556 0.35570 Eigenvalues --- 0.35573 0.35584 0.35613 0.35626 0.35639 Eigenvalues --- 0.35745 0.36086 0.40903 0.42008 0.42440 Eigenvalues --- 0.42479 0.42576 0.45884 0.46343 0.46509 Eigenvalues --- 0.46680 0.46949 0.46982 0.47136 0.47651 Eigenvalues --- 0.54231 0.78533 0.96842 RFO step: Lambda=-4.55104281D-04 EMin= 3.22740943D-03 Quartic linear search produced a step of -0.06443. Iteration 1 RMS(Cart)= 0.08653175 RMS(Int)= 0.00119921 Iteration 2 RMS(Cart)= 0.00287068 RMS(Int)= 0.00001694 Iteration 3 RMS(Cart)= 0.00000249 RMS(Int)= 0.00001691 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001691 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92648 -0.00206 -0.00067 -0.00389 -0.00456 2.92192 R2 2.87757 0.00100 0.00046 0.00296 0.00342 2.88100 R3 2.68976 0.00120 0.00012 0.00128 0.00140 2.69117 R4 2.06709 -0.00071 -0.00027 -0.00146 -0.00173 2.06536 R5 2.82629 -0.00049 0.00125 -0.00818 -0.00693 2.81936 R6 2.30709 0.00048 0.00019 0.00066 0.00085 2.30795 R7 2.64821 -0.00026 -0.00018 -0.00034 -0.00052 2.64769 R8 2.65405 0.00003 0.00049 -0.00184 -0.00135 2.65270 R9 2.62935 -0.00014 0.00005 -0.00035 -0.00030 2.62905 R10 2.03702 0.00041 0.00007 0.00068 0.00076 2.03778 R11 2.62659 0.00043 0.00000 0.00066 0.00066 2.62725 R12 2.04713 -0.00006 0.00002 -0.00014 -0.00013 2.04700 R13 2.63576 0.00000 0.00006 0.00032 0.00038 2.63613 R14 2.04735 0.00008 0.00002 0.00006 0.00009 2.04744 R15 2.61785 0.00003 -0.00008 0.00006 -0.00002 2.61783 R16 2.04704 -0.00001 0.00002 -0.00009 -0.00006 2.04697 R17 2.04406 -0.00014 -0.00019 0.00043 0.00024 2.04431 R18 2.63506 0.00070 0.00005 0.00103 0.00108 2.63614 R19 2.64052 -0.00015 -0.00005 0.00009 0.00004 2.64055 R20 2.63057 -0.00003 0.00001 -0.00019 -0.00018 2.63040 R21 2.04821 0.00005 -0.00007 0.00023 0.00016 2.04837 R22 2.62977 -0.00012 0.00002 -0.00020 -0.00018 2.62959 R23 2.04750 0.00001 0.00000 0.00001 0.00002 2.04751 R24 2.63191 0.00013 -0.00000 0.00004 0.00004 2.63195 R25 2.04735 0.00001 0.00000 -0.00001 -0.00000 2.04735 R26 2.62837 -0.00003 0.00001 -0.00001 0.00000 2.62837 R27 2.04767 -0.00004 -0.00001 -0.00009 -0.00010 2.04757 R28 2.04601 -0.00005 0.00008 -0.00054 -0.00046 2.04554 R29 1.82456 0.00015 -0.00005 0.00028 0.00023 1.82480 A1 1.90478 0.00036 -0.00121 0.00432 0.00308 1.90786 A2 1.96357 -0.00226 0.00203 -0.00265 -0.00071 1.96286 A3 1.81536 0.00007 -0.00260 -0.00111 -0.00374 1.81162 A4 1.95451 0.00280 0.00116 0.01274 0.01389 1.96841 A5 1.89461 -0.00053 0.00182 -0.01111 -0.00924 1.88536 A6 1.92493 -0.00061 -0.00147 -0.00366 -0.00511 1.91983 A7 2.18700 -0.00456 0.00150 -0.01415 -0.01268 2.17432 A8 2.00561 0.00165 -0.00272 0.01005 0.00730 2.01290 A9 2.09048 0.00290 0.00102 0.00386 0.00485 2.09533 A10 2.17884 -0.00219 0.00017 -0.00747 -0.00727 2.17157 A11 2.03346 0.00187 -0.00015 0.00557 0.00544 2.03891 A12 2.07088 0.00032 -0.00008 0.00190 0.00183 2.07271 A13 2.10017 -0.00009 -0.00012 -0.00032 -0.00044 2.09973 A14 2.09786 -0.00044 -0.00079 0.00016 -0.00063 2.09723 A15 2.08509 0.00052 0.00091 0.00009 0.00101 2.08610 A16 2.10120 -0.00005 0.00033 -0.00130 -0.00096 2.10023 A17 2.08638 0.00000 -0.00052 0.00171 0.00119 2.08756 A18 2.09560 0.00005 0.00019 -0.00042 -0.00023 2.09537 A19 2.09101 0.00000 -0.00026 0.00103 0.00078 2.09179 A20 2.09615 0.00005 0.00008 -0.00001 0.00007 2.09622 A21 2.09602 -0.00006 0.00017 -0.00102 -0.00085 2.09517 A22 2.09383 0.00000 0.00009 -0.00031 -0.00022 2.09361 A23 2.09653 -0.00000 0.00022 -0.00078 -0.00056 2.09597 A24 2.09283 -0.00000 -0.00031 0.00108 0.00077 2.09361 A25 2.10925 -0.00019 0.00001 -0.00106 -0.00104 2.10821 A26 2.07154 0.00009 0.00030 -0.00081 -0.00051 2.07103 A27 2.10239 0.00010 -0.00031 0.00187 0.00155 2.10394 A28 2.09707 -0.00051 0.00086 -0.00460 -0.00374 2.09332 A29 2.10730 0.00076 -0.00095 0.00552 0.00457 2.11187 A30 2.07881 -0.00025 0.00009 -0.00093 -0.00084 2.07797 A31 2.10327 0.00023 -0.00004 0.00083 0.00079 2.10406 A32 2.08865 -0.00003 -0.00001 -0.00000 -0.00001 2.08864 A33 2.09126 -0.00020 0.00005 -0.00083 -0.00078 2.09048 A34 2.09631 -0.00016 -0.00001 -0.00033 -0.00034 2.09597 A35 2.09005 0.00011 0.00002 0.00021 0.00023 2.09028 A36 2.09680 0.00005 -0.00001 0.00012 0.00011 2.09691 A37 2.08910 -0.00002 -0.00001 -0.00013 -0.00014 2.08896 A38 2.09722 -0.00001 0.00004 -0.00015 -0.00011 2.09711 A39 2.09685 0.00003 -0.00002 0.00028 0.00025 2.09711 A40 2.09713 0.00025 0.00007 0.00047 0.00054 2.09767 A41 2.09567 -0.00007 0.00000 -0.00004 -0.00003 2.09564 A42 2.09038 -0.00018 -0.00007 -0.00044 -0.00051 2.08987 A43 2.10173 -0.00005 -0.00010 0.00010 -0.00000 2.10173 A44 2.09178 0.00006 -0.00012 0.00133 0.00121 2.09299 A45 2.08963 -0.00001 0.00022 -0.00144 -0.00122 2.08841 A46 1.87662 0.00106 0.00082 0.00185 0.00267 1.87929 D1 -1.70237 -0.00017 -0.00088 0.09590 0.09505 -1.60732 D2 1.42380 -0.00099 -0.00556 0.07775 0.07215 1.49595 D3 0.47821 0.00211 0.00118 0.11376 0.11495 0.59316 D4 -2.67881 0.00129 -0.00350 0.09560 0.09205 -2.58676 D5 2.56141 0.00024 -0.00118 0.10730 0.10618 2.66759 D6 -0.59561 -0.00057 -0.00586 0.08914 0.08328 -0.51233 D7 -1.70561 -0.00010 0.00062 0.02419 0.02483 -1.68078 D8 1.43239 -0.00018 0.00036 0.02086 0.02125 1.45364 D9 2.39172 0.00056 -0.00194 0.01538 0.01339 2.40511 D10 -0.75346 0.00049 -0.00219 0.01205 0.00980 -0.74366 D11 0.26235 -0.00011 -0.00214 0.01935 0.01723 0.27958 D12 -2.88284 -0.00019 -0.00240 0.01602 0.01365 -2.86918 D13 3.09221 -0.00083 -0.00221 0.00142 -0.00079 3.09142 D14 -1.03790 0.00007 -0.00131 0.01482 0.01350 -1.02441 D15 1.07402 0.00085 0.00076 0.00674 0.00750 1.08153 D16 -0.01815 0.00004 0.00594 -0.01800 -0.01202 -0.03017 D17 3.12502 -0.00024 0.00293 -0.01521 -0.01223 3.11279 D18 3.13956 0.00091 0.01100 0.00093 0.01189 -3.13173 D19 -0.00046 0.00063 0.00800 0.00372 0.01167 0.01122 D20 3.13382 -0.00008 -0.00046 -0.00536 -0.00582 3.12800 D21 -0.02060 -0.00002 0.00096 -0.01125 -0.01028 -0.03088 D22 -0.00938 0.00022 0.00261 -0.00820 -0.00560 -0.01498 D23 3.11939 0.00027 0.00402 -0.01410 -0.01006 3.10933 D24 -3.13527 0.00002 0.00029 0.00278 0.00308 -3.13219 D25 0.00244 0.00012 0.00093 0.00226 0.00320 0.00564 D26 0.00779 -0.00024 -0.00251 0.00540 0.00289 0.01068 D27 -3.13768 -0.00015 -0.00187 0.00488 0.00301 -3.13468 D28 0.00514 -0.00006 -0.00098 0.00527 0.00430 0.00944 D29 -3.14135 -0.00001 -0.00053 0.00340 0.00287 -3.13847 D30 -3.12372 -0.00011 -0.00239 0.01112 0.00874 -3.11498 D31 0.01298 -0.00006 -0.00194 0.00925 0.00732 0.02030 D32 0.00091 -0.00008 -0.00082 0.00062 -0.00020 0.00071 D33 3.13778 0.00005 0.00015 -0.00057 -0.00043 3.13735 D34 -3.13576 -0.00013 -0.00127 0.00250 0.00123 -3.13454 D35 0.00111 0.00000 -0.00031 0.00130 0.00100 0.00211 D36 -0.00253 0.00006 0.00093 -0.00345 -0.00252 -0.00505 D37 3.14031 0.00006 0.00122 -0.00436 -0.00314 3.13717 D38 -3.13940 -0.00007 -0.00004 -0.00225 -0.00229 3.14149 D39 0.00343 -0.00007 0.00025 -0.00316 -0.00291 0.00053 D40 -0.00189 0.00011 0.00076 0.00039 0.00115 -0.00074 D41 -3.13953 0.00001 0.00011 0.00092 0.00104 -3.13850 D42 3.13846 0.00010 0.00047 0.00130 0.00177 3.14023 D43 0.00082 0.00001 -0.00018 0.00182 0.00165 0.00247 D44 3.13215 -0.00000 0.00006 -0.00185 -0.00178 3.13037 D45 -0.01289 -0.00006 -0.00010 -0.00294 -0.00303 -0.01592 D46 -0.00591 0.00007 0.00031 0.00142 0.00173 -0.00418 D47 3.13223 0.00001 0.00015 0.00032 0.00048 3.13271 D48 -3.13593 0.00003 0.00030 0.00137 0.00167 -3.13426 D49 0.01662 0.00001 0.00005 0.00186 0.00192 0.01854 D50 0.00211 -0.00004 0.00005 -0.00194 -0.00189 0.00022 D51 -3.12853 -0.00007 -0.00019 -0.00144 -0.00164 -3.13016 D52 0.00409 -0.00004 -0.00040 -0.00018 -0.00058 0.00351 D53 3.13714 -0.00004 -0.00016 -0.00083 -0.00098 3.13616 D54 -3.13405 0.00001 -0.00024 0.00091 0.00067 -3.13338 D55 -0.00099 0.00002 -0.00000 0.00027 0.00027 -0.00073 D56 0.00160 -0.00001 0.00012 -0.00055 -0.00043 0.00117 D57 3.13774 0.00001 0.00012 -0.00004 0.00008 3.13782 D58 -3.13143 -0.00001 -0.00012 0.00010 -0.00002 -3.13145 D59 0.00472 -0.00000 -0.00012 0.00060 0.00048 0.00520 D60 -0.00538 0.00003 0.00024 0.00003 0.00026 -0.00512 D61 3.13843 0.00001 0.00003 0.00012 0.00015 3.13858 D62 -3.14153 0.00002 0.00023 -0.00048 -0.00024 3.14141 D63 0.00228 -0.00001 0.00003 -0.00038 -0.00035 0.00193 D64 0.00353 -0.00001 -0.00032 0.00123 0.00090 0.00443 D65 3.13418 0.00002 -0.00008 0.00075 0.00067 3.13485 D66 -3.14027 0.00002 -0.00012 0.00113 0.00102 -3.13926 D67 -0.00963 0.00004 0.00013 0.00065 0.00078 -0.00885 Item Value Threshold Converged? Maximum Force 0.004561 0.000450 NO RMS Force 0.000735 0.000300 NO Maximum Displacement 0.351410 0.001800 NO RMS Displacement 0.087344 0.001200 NO Predicted change in Energy=-2.466971D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.163088 -0.452168 -0.171054 2 6 0 -0.013619 -0.493356 1.367368 3 6 0 1.222159 -0.107088 2.108680 4 6 0 2.413614 0.308654 1.499855 5 6 0 3.511549 0.665188 2.276356 6 6 0 3.440919 0.601744 3.663393 7 6 0 2.263665 0.177686 4.280012 8 6 0 1.166960 -0.173088 3.509789 9 1 0 0.248344 -0.500507 3.978015 10 1 0 2.205708 0.122868 5.360283 11 1 0 4.299511 0.876528 4.264392 12 1 0 4.426187 0.987742 1.793888 13 1 0 2.490742 0.339125 0.424701 14 8 0 -1.013237 -0.834523 1.980535 15 6 0 -0.734137 0.899082 -0.586148 16 6 0 -2.104607 1.037691 -0.806550 17 6 0 -2.641433 2.268581 -1.172944 18 6 0 -1.810494 3.374103 -1.326838 19 6 0 -0.440428 3.242230 -1.113940 20 6 0 0.094632 2.013066 -0.743271 21 1 0 1.161461 1.918774 -0.586129 22 1 0 0.212674 4.098323 -1.234765 23 1 0 -2.226735 4.331839 -1.615392 24 1 0 -3.707074 2.360611 -1.345873 25 1 0 -2.755556 0.178101 -0.695552 26 8 0 1.051395 -0.767931 -0.844402 27 1 0 0.869653 -0.766858 -1.792786 28 1 0 -0.916059 -1.216204 -0.380346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546215 0.000000 3 C 2.689828 1.491943 0.000000 4 C 3.163886 2.559732 1.401098 0.000000 5 C 4.554256 3.820378 2.421948 1.391234 0.000000 6 C 5.366804 4.290083 2.800442 2.412914 1.390283 7 C 5.108604 3.757634 2.424977 2.787277 2.410293 8 C 3.923712 2.467044 1.403748 2.413722 2.778698 9 H 4.169699 2.623767 2.144180 3.388866 3.860440 10 H 6.044630 4.609611 3.404874 3.870484 3.392630 11 H 6.430661 5.373306 3.883901 3.394371 2.148916 12 H 5.195747 4.699729 3.400522 2.144311 1.083227 13 H 2.832646 2.802404 2.155040 1.078348 2.139390 14 O 2.344842 1.221313 2.354268 3.644340 4.776016 15 C 1.524557 2.504846 3.478731 3.822087 5.125864 16 C 2.528445 3.382641 4.569077 5.124971 6.417498 17 C 3.814243 4.581145 5.598232 6.044722 7.233791 18 C 4.323209 5.044279 5.754864 5.935509 6.974623 19 C 3.822895 4.504848 4.936335 4.856269 5.809765 20 C 2.543861 3.278516 3.728269 3.648878 4.755022 21 H 2.747377 3.318936 3.371914 2.917483 3.910014 22 H 4.688245 5.282596 5.466550 5.165644 5.915823 23 H 5.406613 6.089108 6.742970 6.886480 7.843336 24 H 4.674587 5.398927 6.505445 7.054893 8.252485 25 H 2.719049 3.496386 4.875168 5.617577 6.953135 26 O 1.424104 2.470136 3.030936 2.917228 4.224372 27 H 1.948230 3.292651 3.972530 3.792364 5.058486 28 H 1.092941 2.095570 3.463721 4.116681 5.495581 6 7 8 9 10 6 C 0.000000 7 C 1.394982 0.000000 8 C 2.407250 1.385297 0.000000 9 H 3.392121 2.147712 1.081801 0.000000 10 H 2.152791 1.083212 2.142642 2.475992 0.000000 11 H 1.083460 2.152509 3.388805 4.288379 2.480523 12 H 2.148208 3.393157 3.861918 4.943650 4.289256 13 H 3.385400 3.865366 3.395958 4.284784 4.948534 14 O 4.973367 4.129195 2.743970 2.386018 4.764546 15 C 5.964738 5.760793 4.641165 4.873982 6.678715 16 C 7.136057 6.759773 5.549768 5.549279 7.579285 17 C 7.947548 7.626701 6.511036 6.523116 8.413199 18 C 7.756657 7.632341 6.696324 6.884249 8.450917 19 C 6.697756 6.767442 5.968832 6.356925 7.658200 20 C 5.710355 5.771195 4.900783 5.350908 6.729254 21 H 4.998894 5.284466 4.599181 5.245772 6.298854 22 H 6.829318 7.070412 6.454952 6.951517 7.954313 23 H 8.596597 8.495673 7.620958 7.795113 9.274806 24 H 8.903941 8.489138 7.331663 7.223234 9.216345 25 H 7.587897 7.067448 5.761454 5.596977 7.828814 26 O 5.282618 5.350086 4.396155 4.896133 6.373702 27 H 6.185012 6.301929 5.343993 5.810259 7.330965 28 H 6.216110 5.811412 4.534337 4.567644 6.670335 11 12 13 14 15 11 H 0.000000 12 H 2.476249 0.000000 13 H 4.278279 2.457911 0.000000 14 O 6.030671 5.739584 4.009481 0.000000 15 C 6.990412 5.683430 3.425670 3.109846 0.000000 16 C 8.170261 7.029655 4.808452 3.530456 1.394984 17 C 8.926318 7.771351 5.710910 4.714309 2.420256 18 C 8.650543 7.370878 5.547938 5.411735 2.798732 19 C 7.549173 6.100993 4.403089 5.150126 2.419747 20 C 6.636973 5.123556 3.147630 4.093318 1.397321 21 H 5.870366 4.146051 2.298708 4.347151 2.152456 22 H 7.571191 6.049971 4.698403 6.014481 3.398867 23 H 9.439434 8.189477 6.508327 6.410504 3.882140 24 H 9.888527 8.825690 6.755314 5.341407 3.398765 25 H 8.652330 7.643969 5.366986 3.350003 2.148934 26 O 6.273299 4.629491 2.215382 3.499630 2.456370 27 H 7.152206 5.347129 2.961145 4.217559 2.608347 28 H 7.290767 6.174485 3.830593 2.393508 2.133046 16 17 18 19 20 16 C 0.000000 17 C 1.391947 0.000000 18 C 2.411644 1.391518 0.000000 19 C 2.779204 2.407468 1.392767 0.000000 20 C 2.406661 2.781360 2.412982 1.390874 0.000000 21 H 3.389999 3.863770 3.391040 2.143867 1.082454 22 H 3.862723 3.390827 2.150856 1.083529 2.145646 23 H 3.394193 2.150528 1.083409 2.151649 3.395003 24 H 2.146831 1.083496 2.150475 3.391463 3.864827 25 H 1.083951 2.147332 3.392064 3.863128 3.390125 26 O 3.636214 4.792215 5.057628 4.287141 2.942714 27 H 3.615977 4.682502 4.954580 4.271994 3.070850 28 H 2.583475 3.968483 4.771455 4.543349 3.403145 21 22 23 24 25 21 H 0.000000 22 H 2.464012 0.000000 23 H 4.285105 2.479944 0.000000 24 H 4.947228 4.289104 2.479876 0.000000 25 H 4.287766 4.946644 4.287108 2.468128 0.000000 26 O 2.701334 4.953409 6.111318 5.716841 3.925558 27 H 2.958681 4.940951 5.967897 5.561226 3.903718 28 H 3.766500 5.499842 5.833009 4.638493 2.329633 26 27 28 26 O 0.000000 27 H 0.965641 0.000000 28 H 2.070548 2.320704 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 0.695837 1.057575 -1.042832 2 6 0 -0.479300 1.292084 -0.065673 3 6 0 -1.676019 0.408319 0.047097 4 6 0 -1.900016 -0.726323 -0.743781 5 6 0 -3.040687 -1.499989 -0.554461 6 6 0 -3.974760 -1.148608 0.413487 7 6 0 -3.767993 -0.014144 1.198480 8 6 0 -2.630671 0.755419 1.015946 9 1 0 -2.459298 1.635466 1.621292 10 1 0 -4.495249 0.265520 1.950966 11 1 0 -4.863716 -1.751594 0.555088 12 1 0 -3.201131 -2.376544 -1.170327 13 1 0 -1.196375 -0.996839 -1.514847 14 8 0 -0.359854 2.257180 0.673195 15 6 0 1.776444 0.239481 -0.344774 16 6 0 2.863982 0.882882 0.246223 17 6 0 3.851046 0.149506 0.898435 18 6 0 3.761937 -1.237682 0.962400 19 6 0 2.681960 -1.887596 0.369897 20 6 0 1.693623 -1.153763 -0.277566 21 1 0 0.861276 -1.668106 -0.740554 22 1 0 2.607828 -2.967705 0.413551 23 1 0 4.531411 -1.809804 1.466745 24 1 0 4.692843 0.661992 1.348656 25 1 0 2.942424 1.962672 0.192835 26 8 0 0.273241 0.477464 -2.272855 27 1 0 1.048381 0.404131 -2.844032 28 1 0 1.092213 2.060692 -1.219363 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0196724 0.3225811 0.3023540 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1006.1226032034 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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= 504 RedAO= T EigKep= 1.15D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632224/Gau-9355.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.998947 -0.045751 0.002866 -0.002074 Ang= -5.26 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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= 14113683. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 892. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1510 723. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 332. Iteration 1 A^-1*A deviation from orthogonality is 4.19D-15 for 2131 881. Error on total polarization charges = 0.01776 SCF Done: E(RB3LYP) = -691.367431967 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0041 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 -0.001678088 0.002506906 -0.000805024 2 6 -0.001016557 -0.002331501 -0.000441423 3 6 0.001323016 -0.000445542 -0.000370978 4 6 0.000221238 0.000310781 0.000106551 5 6 -0.000109987 -0.000182976 -0.000262191 6 6 -0.000191926 -0.000190137 0.000328282 7 6 0.000274175 0.000096103 -0.000060639 8 6 0.000050319 0.000450969 0.000336038 9 1 0.000182185 0.000133550 0.000020359 10 1 -0.000035780 -0.000012984 0.000006680 11 1 0.000020310 0.000078808 0.000022544 12 1 -0.000035773 -0.000031407 -0.000036307 13 1 -0.000308283 0.000019570 -0.000204232 14 8 -0.000222556 0.000315642 -0.000530569 15 6 0.001108405 0.000328745 0.000334257 16 6 -0.000355548 0.000065013 0.000199377 17 6 -0.000116567 -0.000160723 -0.000017756 18 6 0.000040735 0.000085975 0.000023051 19 6 -0.000111092 -0.000075352 -0.000005702 20 6 -0.000336735 0.000060521 -0.000390460 21 1 -0.000282805 0.000226755 -0.000115712 22 1 0.000018115 -0.000031684 -0.000029567 23 1 0.000017747 0.000007425 -0.000007846 24 1 0.000014205 -0.000001082 0.000025849 25 1 -0.000034477 -0.000011135 -0.000034858 26 8 0.000894844 -0.000875802 0.001809635 27 1 0.000261846 -0.000034683 -0.000107113 28 1 0.000409035 -0.000301754 0.000207754 ------------------------------------------------------------------- Cartesian Forces: Max 0.002506906 RMS 0.000570311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003040916 RMS 0.000571916 Search for a local minimum. Step number 8 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 5 7 8 DE= -2.49D-04 DEPred=-2.47D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.41D-01 DXNew= 2.1213D-01 7.2321D-01 Trust test= 1.01D+00 RLast= 2.41D-01 DXMaxT set to 2.12D-01 ITU= 1 1 -1 0 -1 0 0 0 Eigenvalues --- 0.00318 0.00634 0.01216 0.01294 0.01539 Eigenvalues --- 0.01777 0.02113 0.02153 0.02161 0.02171 Eigenvalues --- 0.02175 0.02178 0.02186 0.02189 0.02193 Eigenvalues --- 0.02195 0.02197 0.02201 0.02202 0.02208 Eigenvalues --- 0.02223 0.02283 0.03282 0.05557 0.06888 Eigenvalues --- 0.08118 0.15075 0.15944 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16009 Eigenvalues --- 0.16033 0.16143 0.17063 0.21187 0.21975 Eigenvalues --- 0.22002 0.22003 0.22055 0.23121 0.23500 Eigenvalues --- 0.24352 0.25066 0.27294 0.29460 0.31285 Eigenvalues --- 0.34066 0.35384 0.35467 0.35550 0.35561 Eigenvalues --- 0.35570 0.35573 0.35600 0.35614 0.35628 Eigenvalues --- 0.35683 0.36372 0.40870 0.41716 0.42435 Eigenvalues --- 0.42441 0.42603 0.45799 0.46337 0.46519 Eigenvalues --- 0.46672 0.46955 0.46975 0.47139 0.47642 Eigenvalues --- 0.54171 0.67637 0.96838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 RFO step: Lambda=-2.64747059D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.30833 -0.30833 Iteration 1 RMS(Cart)= 0.03274390 RMS(Int)= 0.00033347 Iteration 2 RMS(Cart)= 0.00069778 RMS(Int)= 0.00002278 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00002278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92192 -0.00102 -0.00140 0.00025 -0.00116 2.92077 R2 2.88100 0.00046 0.00105 0.00065 0.00171 2.88270 R3 2.69117 0.00038 0.00043 -0.00002 0.00041 2.69158 R4 2.06536 -0.00011 -0.00053 0.00048 -0.00005 2.06531 R5 2.81936 0.00115 -0.00214 0.00460 0.00247 2.82183 R6 2.30795 -0.00017 0.00026 -0.00076 -0.00050 2.30745 R7 2.64769 -0.00011 -0.00016 0.00215 0.00199 2.64968 R8 2.65270 0.00037 -0.00042 0.00039 -0.00003 2.65267 R9 2.62905 -0.00021 -0.00009 -0.00001 -0.00010 2.62895 R10 2.03778 0.00018 0.00023 -0.00153 -0.00129 2.03649 R11 2.62725 0.00025 0.00020 0.00015 0.00035 2.62760 R12 2.04700 -0.00002 -0.00004 -0.00014 -0.00018 2.04682 R13 2.63613 -0.00022 0.00012 -0.00144 -0.00133 2.63481 R14 2.04744 0.00005 0.00003 0.00021 0.00023 2.04768 R15 2.61783 0.00008 -0.00001 0.00030 0.00029 2.61812 R16 2.04697 0.00001 -0.00002 -0.00003 -0.00005 2.04692 R17 2.04431 -0.00019 0.00008 -0.00014 -0.00006 2.04425 R18 2.63614 0.00048 0.00033 0.00129 0.00163 2.63776 R19 2.64055 -0.00006 0.00001 -0.00012 -0.00011 2.64045 R20 2.63040 -0.00012 -0.00005 -0.00027 -0.00032 2.63007 R21 2.04837 0.00003 0.00005 0.00032 0.00037 2.04874 R22 2.62959 -0.00005 -0.00006 -0.00023 -0.00028 2.62930 R23 2.04751 -0.00002 0.00000 -0.00005 -0.00004 2.04747 R24 2.63195 -0.00009 0.00001 -0.00010 -0.00009 2.63186 R25 2.04735 0.00000 -0.00000 0.00001 0.00001 2.04736 R26 2.62837 0.00002 0.00000 -0.00000 -0.00000 2.62837 R27 2.04757 -0.00001 -0.00003 -0.00005 -0.00008 2.04750 R28 2.04554 -0.00032 -0.00014 -0.00093 -0.00108 2.04447 R29 1.82480 0.00006 0.00007 0.00054 0.00061 1.82541 A1 1.90786 0.00157 0.00095 0.01091 0.01187 1.91973 A2 1.96286 -0.00304 -0.00022 -0.01626 -0.01661 1.94625 A3 1.81162 0.00000 -0.00115 0.00025 -0.00096 1.81066 A4 1.96841 0.00173 0.00428 0.01038 0.01472 1.98313 A5 1.88536 -0.00062 -0.00285 -0.00270 -0.00552 1.87984 A6 1.91983 0.00029 -0.00157 -0.00307 -0.00469 1.91514 A7 2.17432 -0.00270 -0.00391 -0.00366 -0.00761 2.16671 A8 2.01290 0.00072 0.00225 0.00285 0.00507 2.01797 A9 2.09533 0.00197 0.00150 0.00078 0.00225 2.09758 A10 2.17157 -0.00118 -0.00224 0.00327 0.00102 2.17259 A11 2.03891 0.00130 0.00168 0.00004 0.00170 2.04061 A12 2.07271 -0.00012 0.00057 -0.00330 -0.00275 2.06997 A13 2.09973 0.00011 -0.00014 0.00152 0.00138 2.10111 A14 2.09723 -0.00036 -0.00019 0.00040 0.00020 2.09743 A15 2.08610 0.00025 0.00031 -0.00197 -0.00166 2.08444 A16 2.10023 0.00002 -0.00030 -0.00002 -0.00032 2.09992 A17 2.08756 -0.00006 0.00037 0.00089 0.00126 2.08882 A18 2.09537 0.00004 -0.00007 -0.00086 -0.00093 2.09444 A19 2.09179 -0.00002 0.00024 -0.00020 0.00003 2.09182 A20 2.09622 0.00000 0.00002 0.00046 0.00048 2.09670 A21 2.09517 0.00002 -0.00026 -0.00024 -0.00050 2.09467 A22 2.09361 0.00002 -0.00007 -0.00011 -0.00018 2.09343 A23 2.09597 0.00003 -0.00017 -0.00063 -0.00080 2.09517 A24 2.09361 -0.00005 0.00024 0.00074 0.00098 2.09458 A25 2.10821 -0.00001 -0.00032 0.00221 0.00189 2.11010 A26 2.07103 0.00012 -0.00016 -0.00126 -0.00142 2.06961 A27 2.10394 -0.00010 0.00048 -0.00094 -0.00046 2.10348 A28 2.09332 -0.00142 -0.00115 -0.00827 -0.00942 2.08390 A29 2.11187 0.00180 0.00141 0.01014 0.01155 2.12342 A30 2.07797 -0.00038 -0.00026 -0.00186 -0.00212 2.07585 A31 2.10406 0.00027 0.00024 0.00159 0.00183 2.10589 A32 2.08864 -0.00011 -0.00000 -0.00031 -0.00032 2.08832 A33 2.09048 -0.00017 -0.00024 -0.00128 -0.00152 2.08896 A34 2.09597 -0.00007 -0.00011 -0.00053 -0.00063 2.09533 A35 2.09028 0.00003 0.00007 0.00025 0.00032 2.09060 A36 2.09691 0.00004 0.00003 0.00027 0.00031 2.09721 A37 2.08896 -0.00008 -0.00004 -0.00045 -0.00050 2.08846 A38 2.09711 0.00006 -0.00003 0.00021 0.00018 2.09729 A39 2.09711 0.00002 0.00008 0.00023 0.00031 2.09742 A40 2.09767 0.00018 0.00017 0.00075 0.00092 2.09859 A41 2.09564 -0.00007 -0.00001 -0.00026 -0.00027 2.09537 A42 2.08987 -0.00012 -0.00016 -0.00049 -0.00065 2.08922 A43 2.10173 0.00008 -0.00000 0.00048 0.00048 2.10221 A44 2.09299 0.00018 0.00037 0.00133 0.00170 2.09469 A45 2.08841 -0.00026 -0.00037 -0.00183 -0.00220 2.08621 A46 1.87929 0.00051 0.00082 0.00185 0.00267 1.88196 D1 -1.60732 -0.00064 0.02931 -0.00954 0.01981 -1.58750 D2 1.49595 -0.00075 0.02225 -0.01040 0.01188 1.50783 D3 0.59316 0.00059 0.03544 0.00047 0.03585 0.62902 D4 -2.58676 0.00048 0.02838 -0.00039 0.02792 -2.55883 D5 2.66759 -0.00061 0.03274 -0.01131 0.02145 2.68904 D6 -0.51233 -0.00072 0.02568 -0.01217 0.01352 -0.49881 D7 -1.68078 -0.00045 0.00766 0.03703 0.04476 -1.63603 D8 1.45364 -0.00039 0.00655 0.04009 0.04671 1.50035 D9 2.40511 0.00106 0.00413 0.04227 0.04632 2.45143 D10 -0.74366 0.00111 0.00302 0.04533 0.04827 -0.69538 D11 0.27958 0.00001 0.00531 0.04134 0.04665 0.32623 D12 -2.86918 0.00007 0.00421 0.04440 0.04861 -2.82058 D13 3.09142 -0.00088 -0.00024 -0.00342 -0.00358 3.08784 D14 -1.02441 0.00018 0.00416 0.00653 0.01066 -1.01375 D15 1.08153 0.00075 0.00231 0.00790 0.01017 1.09169 D16 -0.03017 -0.00017 -0.00371 -0.02207 -0.02577 -0.05594 D17 3.11279 -0.00032 -0.00377 -0.03088 -0.03465 3.07814 D18 -3.13173 -0.00003 0.00366 -0.02121 -0.01754 3.13391 D19 0.01122 -0.00018 0.00360 -0.03001 -0.02642 -0.01520 D20 3.12800 0.00003 -0.00179 -0.00123 -0.00302 3.12498 D21 -0.03088 -0.00001 -0.00317 -0.00449 -0.00765 -0.03853 D22 -0.01498 0.00018 -0.00173 0.00774 0.00600 -0.00897 D23 3.10933 0.00014 -0.00310 0.00448 0.00137 3.11070 D24 -3.13219 0.00000 0.00095 0.00199 0.00294 -3.12926 D25 0.00564 0.00002 0.00099 0.00291 0.00390 0.00953 D26 0.01068 -0.00014 0.00089 -0.00630 -0.00540 0.00528 D27 -3.13468 -0.00012 0.00093 -0.00537 -0.00444 -3.13912 D28 0.00944 -0.00010 0.00132 -0.00441 -0.00309 0.00635 D29 -3.13847 -0.00006 0.00089 -0.00172 -0.00083 -3.13930 D30 -3.11498 -0.00006 0.00270 -0.00119 0.00150 -3.11348 D31 0.02030 -0.00002 0.00226 0.00150 0.00375 0.02405 D32 0.00071 -0.00001 -0.00006 -0.00049 -0.00055 0.00016 D33 3.13735 0.00006 -0.00013 0.00399 0.00386 3.14122 D34 -3.13454 -0.00006 0.00038 -0.00320 -0.00282 -3.13736 D35 0.00211 0.00002 0.00031 0.00129 0.00159 0.00370 D36 -0.00505 0.00006 -0.00078 0.00196 0.00118 -0.00387 D37 3.13717 0.00005 -0.00097 0.00134 0.00038 3.13755 D38 3.14149 -0.00002 -0.00071 -0.00253 -0.00323 3.13826 D39 0.00053 -0.00002 -0.00090 -0.00314 -0.00404 -0.00351 D40 -0.00074 0.00002 0.00036 0.00148 0.00184 0.00110 D41 -3.13850 0.00001 0.00032 0.00054 0.00086 -3.13764 D42 3.14023 0.00003 0.00054 0.00209 0.00264 -3.14032 D43 0.00247 0.00001 0.00051 0.00115 0.00166 0.00413 D44 3.13037 0.00003 -0.00055 0.00148 0.00093 3.13130 D45 -0.01592 0.00003 -0.00093 0.00089 -0.00005 -0.01597 D46 -0.00418 -0.00003 0.00053 -0.00157 -0.00103 -0.00522 D47 3.13271 -0.00003 0.00015 -0.00216 -0.00201 3.13070 D48 -3.13426 -0.00004 0.00052 -0.00295 -0.00244 -3.13670 D49 0.01854 -0.00001 0.00059 -0.00165 -0.00106 0.01748 D50 0.00022 0.00001 -0.00058 0.00006 -0.00052 -0.00030 D51 -3.13016 0.00004 -0.00050 0.00135 0.00085 -3.12931 D52 0.00351 0.00002 -0.00018 0.00156 0.00138 0.00489 D53 3.13616 0.00002 -0.00030 0.00082 0.00052 3.13668 D54 -3.13338 0.00003 0.00021 0.00216 0.00236 -3.13102 D55 -0.00073 0.00002 0.00008 0.00141 0.00150 0.00077 D56 0.00117 0.00001 -0.00013 -0.00003 -0.00016 0.00101 D57 3.13782 -0.00001 0.00003 -0.00094 -0.00091 3.13691 D58 -3.13145 0.00001 -0.00001 0.00071 0.00070 -3.13075 D59 0.00520 -0.00001 0.00015 -0.00019 -0.00004 0.00516 D60 -0.00512 -0.00002 0.00008 -0.00147 -0.00138 -0.00650 D61 3.13858 -0.00003 0.00005 -0.00154 -0.00150 3.13708 D62 3.14141 -0.00000 -0.00007 -0.00056 -0.00063 3.14078 D63 0.00193 -0.00001 -0.00011 -0.00064 -0.00075 0.00118 D64 0.00443 0.00001 0.00028 0.00145 0.00173 0.00617 D65 3.13485 -0.00001 0.00021 0.00018 0.00039 3.13523 D66 -3.13926 0.00002 0.00031 0.00153 0.00185 -3.13741 D67 -0.00885 -0.00000 0.00024 0.00026 0.00050 -0.00834 Item Value Threshold Converged? Maximum Force 0.003041 0.000450 NO RMS Force 0.000572 0.000300 NO Maximum Displacement 0.154016 0.001800 NO RMS Displacement 0.032935 0.001200 NO Predicted change in Energy=-1.346152D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.153105 -0.448077 -0.181244 2 6 0 -0.011617 -0.520831 1.356149 3 6 0 1.219010 -0.126081 2.104161 4 6 0 2.412884 0.295858 1.501952 5 6 0 3.503618 0.663306 2.283405 6 6 0 3.423463 0.608668 3.670485 7 6 0 2.244454 0.183432 4.281327 8 6 0 1.155304 -0.178846 3.505454 9 1 0 0.234824 -0.506646 3.969662 10 1 0 2.179844 0.136093 5.361546 11 1 0 4.274974 0.895237 4.276258 12 1 0 4.419635 0.989529 1.806260 13 1 0 2.499244 0.318718 0.427998 14 8 0 -1.007778 -0.884479 1.961444 15 6 0 -0.719439 0.908318 -0.589276 16 6 0 -2.096689 1.050656 -0.766198 17 6 0 -2.642740 2.279138 -1.126334 18 6 0 -1.814297 3.380151 -1.319606 19 6 0 -0.438307 3.245171 -1.151983 20 6 0 0.105751 2.018648 -0.785695 21 1 0 1.176750 1.925230 -0.664409 22 1 0 0.213175 4.097299 -1.304942 23 1 0 -2.236999 4.336243 -1.604207 24 1 0 -3.713320 2.372511 -1.264371 25 1 0 -2.746708 0.194272 -0.626732 26 8 0 1.069423 -0.776042 -0.834357 27 1 0 0.908951 -0.761911 -1.786794 28 1 0 -0.907601 -1.205356 -0.408676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545604 0.000000 3 C 2.685043 1.493248 0.000000 4 C 3.157671 2.562507 1.402149 0.000000 5 C 4.547668 3.823461 2.423776 1.391182 0.000000 6 C 5.361378 4.293215 2.802293 2.412811 1.390468 7 C 5.105060 3.760653 2.426394 2.786742 2.409868 8 C 3.921245 2.469447 1.403733 2.412648 2.777985 9 H 4.169405 2.625144 2.143255 3.387852 3.859697 10 H 6.042055 4.612727 3.406244 3.869922 3.391944 11 H 6.425084 5.376536 3.885874 3.394615 2.149476 12 H 5.189108 4.703167 3.402548 2.144956 1.083133 13 H 2.827385 2.805481 2.155543 1.077663 2.137765 14 O 2.347770 1.221048 2.356718 3.647636 4.780375 15 C 1.525461 2.515583 3.475941 3.815729 5.113368 16 C 2.523071 3.364737 4.540653 5.103966 6.388548 17 C 3.811716 4.574424 5.579810 6.033293 7.212139 18 C 4.325593 5.062310 5.763401 5.945008 6.974464 19 C 3.829328 4.544839 4.971369 4.885807 5.831526 20 C 2.552861 3.324188 3.767025 3.677526 4.775126 21 H 2.763069 3.387932 3.445960 2.979262 3.961865 22 H 4.696520 5.334703 5.520020 5.212325 5.957815 23 H 5.408988 6.107962 6.753394 6.898866 7.845934 24 H 4.669476 5.379699 6.474399 7.035298 8.221453 25 H 2.708846 3.453102 4.825694 5.582384 6.910533 26 O 1.424322 2.456033 3.013257 2.900379 4.209212 27 H 1.950448 3.283848 3.954737 3.767829 5.032897 28 H 1.092914 2.094271 3.464340 4.114579 5.495275 6 7 8 9 10 6 C 0.000000 7 C 1.394280 0.000000 8 C 2.406649 1.385451 0.000000 9 H 3.391291 2.147547 1.081769 0.000000 10 H 2.151651 1.083184 2.143349 2.476602 0.000000 11 H 1.083583 2.151674 3.388235 4.287434 2.478653 12 H 2.147731 3.392221 3.861116 4.942822 4.287782 13 H 3.384076 3.864112 3.394772 4.283947 4.947248 14 O 4.978575 4.135131 2.749692 2.391601 4.771079 15 C 5.949705 5.747426 4.632861 4.867921 6.664417 16 C 7.095886 6.713801 5.507644 5.503591 7.528241 17 C 7.911938 7.584158 6.474588 6.481523 8.363166 18 C 7.747016 7.619904 6.690755 6.876224 8.432963 19 C 6.717188 6.789133 5.996267 6.384394 7.677704 20 C 5.731736 5.797999 4.934015 5.385832 6.755328 21 H 5.056912 5.351090 4.670691 5.317505 6.365480 22 H 6.872508 7.116942 6.504839 7.001302 8.000062 23 H 8.588249 8.483442 7.615930 7.786623 9.255889 24 H 8.854243 8.428637 7.277648 7.160481 9.145147 25 H 7.530526 7.000062 5.695602 5.523374 7.754597 26 O 5.268068 5.335871 4.381550 4.883413 6.360365 27 H 6.163047 6.284849 5.329966 5.801412 7.315759 28 H 6.219996 5.818961 4.541994 4.578555 6.680364 11 12 13 14 15 11 H 0.000000 12 H 2.476027 0.000000 13 H 4.277230 2.457132 0.000000 14 O 6.035994 5.743936 4.012273 0.000000 15 C 6.972643 5.670561 3.426717 3.131044 0.000000 16 C 8.127030 7.005980 4.804626 3.517173 1.395844 17 C 8.885829 7.755020 5.718321 4.713379 2.422120 18 C 8.635260 7.372111 5.570738 5.440849 2.800367 19 C 7.563267 6.118719 4.437305 5.203050 2.420032 20 C 6.653409 5.136819 3.176731 4.149080 1.397265 21 H 5.921999 4.182827 2.350154 4.422864 2.152971 22 H 7.609284 6.085402 4.744140 6.080963 3.398756 23 H 9.424764 8.194056 6.534705 6.440558 3.883779 24 H 9.833298 8.802635 6.758560 5.322953 3.400432 25 H 8.592711 7.609754 5.352379 3.299430 2.149672 26 O 6.259962 4.616711 2.199188 3.484685 2.469243 27 H 7.129996 5.320007 2.932932 4.211669 2.622092 28 H 7.295216 6.172755 3.824842 2.393839 2.129704 16 17 18 19 20 16 C 0.000000 17 C 1.391775 0.000000 18 C 2.410924 1.391368 0.000000 19 C 2.777581 2.406949 1.392718 0.000000 20 C 2.405853 2.781743 2.413573 1.390872 0.000000 21 H 3.389785 3.863565 3.390050 2.142051 1.081885 22 H 3.861055 3.390260 2.150618 1.083489 2.145215 23 H 3.393675 2.150505 1.083414 2.151799 3.395540 24 H 2.146852 1.083473 2.150507 3.391147 3.865185 25 H 1.084145 2.146410 3.391061 3.861682 3.389711 26 O 3.655918 4.816589 5.081855 4.306308 2.956573 27 H 3.655254 4.722150 4.979059 4.274903 3.062488 28 H 2.575139 3.958211 4.762223 4.536511 3.400474 21 22 23 24 25 21 H 0.000000 22 H 2.461025 0.000000 23 H 4.283677 2.479921 0.000000 24 H 4.946999 4.288812 2.480173 0.000000 25 H 4.288492 4.945149 4.286163 2.466911 0.000000 26 O 2.708740 4.970318 6.136820 5.742206 3.943029 27 H 2.924413 4.932363 5.993456 5.609182 3.952705 28 H 3.769680 5.493412 5.822878 4.626598 2.321383 26 27 28 26 O 0.000000 27 H 0.965963 0.000000 28 H 2.067399 2.322868 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 0.692034 1.044899 -1.053707 2 6 0 -0.487231 1.305360 -0.089142 3 6 0 -1.677752 0.413189 0.039231 4 6 0 -1.900938 -0.729903 -0.741507 5 6 0 -3.032587 -1.512515 -0.535903 6 6 0 -3.958366 -1.164722 0.441531 7 6 0 -3.751839 -0.026111 1.219302 8 6 0 -2.623440 0.752529 1.019531 9 1 0 -2.452084 1.635800 1.620109 10 1 0 -4.472907 0.249802 1.979053 11 1 0 -4.838941 -1.776258 0.598899 12 1 0 -3.192593 -2.394336 -1.144152 13 1 0 -1.206062 -0.998035 -1.520359 14 8 0 -0.375868 2.287406 0.627895 15 6 0 1.771478 0.228949 -0.349394 16 6 0 2.831813 0.888813 0.274023 17 6 0 3.824413 0.170926 0.934645 18 6 0 3.770141 -1.218826 0.973991 19 6 0 2.719394 -1.885491 0.348571 20 6 0 1.724446 -1.166843 -0.305761 21 1 0 0.916647 -1.696642 -0.792842 22 1 0 2.673045 -2.967742 0.371639 23 1 0 4.544169 -1.779668 1.484015 24 1 0 4.643526 0.697403 1.409821 25 1 0 2.885208 1.971063 0.238600 26 8 0 0.247885 0.467825 -2.277804 27 1 0 1.015851 0.373471 -2.856087 28 1 0 1.098596 2.041772 -1.241887 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0087893 0.3231893 0.3027282 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1005.6488972580 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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= 504 RedAO= T EigKep= 1.17D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632224/Gau-9355.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002898 -0.000649 -0.002214 Ang= 0.42 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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= 13945008. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 155. Iteration 1 A*A^-1 deviation from orthogonality is 6.05D-15 for 1052 155. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 155. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1571 614. Error on total polarization charges = 0.01778 SCF Done: E(RB3LYP) = -691.367572123 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0041 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 -0.001049888 0.000491769 -0.000586564 2 6 -0.000948841 -0.000346015 -0.000015753 3 6 0.001719560 0.000397746 -0.000107362 4 6 0.000120813 -0.000088532 0.000287642 5 6 -0.000441202 -0.000106703 0.000188976 6 6 0.000145593 0.000200993 0.000215394 7 6 0.000055670 -0.000080453 -0.000045959 8 6 -0.000426012 -0.000175271 0.000267956 9 1 0.000106357 0.000085007 0.000138688 10 1 -0.000216612 0.000045600 0.000014606 11 1 0.000056259 -0.000078995 -0.000067684 12 1 -0.000038341 -0.000091432 -0.000207183 13 1 -0.000468660 0.000208199 -0.000563233 14 8 0.000078719 0.000084891 -0.000370558 15 6 0.000913091 0.000041208 0.000266143 16 6 -0.000477755 -0.000001170 0.000138122 17 6 0.000049921 -0.000358546 0.000126141 18 6 0.000293895 0.000228593 -0.000020070 19 6 -0.000415106 0.000164622 -0.000021200 20 6 -0.000114584 -0.000694900 -0.000142313 21 1 0.000294949 -0.000161542 0.000097238 22 1 0.000042006 -0.000020148 -0.000005501 23 1 0.000052487 0.000011415 -0.000021249 24 1 0.000010579 -0.000032317 0.000036297 25 1 0.000106920 0.000066728 -0.000040790 26 8 0.000152059 0.000562459 0.000037243 27 1 0.000204249 -0.000098548 0.000153992 28 1 0.000193874 -0.000254658 0.000246981 ------------------------------------------------------------------- Cartesian Forces: Max 0.001719560 RMS 0.000351080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001060127 RMS 0.000254586 Search for a local minimum. Step number 9 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 7 8 9 DE= -1.40D-04 DEPred=-1.35D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 3.5676D-01 4.3399D-01 Trust test= 1.04D+00 RLast= 1.45D-01 DXMaxT set to 3.57D-01 ITU= 1 1 1 -1 0 -1 0 0 0 Eigenvalues --- 0.00223 0.00620 0.01224 0.01307 0.01540 Eigenvalues --- 0.01777 0.02113 0.02156 0.02163 0.02172 Eigenvalues --- 0.02178 0.02184 0.02187 0.02190 0.02194 Eigenvalues --- 0.02195 0.02197 0.02201 0.02202 0.02212 Eigenvalues --- 0.02224 0.02317 0.03243 0.06197 0.06841 Eigenvalues --- 0.08034 0.15901 0.15970 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16019 Eigenvalues --- 0.16033 0.16211 0.18542 0.21195 0.21994 Eigenvalues --- 0.22002 0.22034 0.22071 0.23393 0.23629 Eigenvalues --- 0.24578 0.25685 0.27284 0.29331 0.32539 Eigenvalues --- 0.34063 0.35296 0.35449 0.35556 0.35570 Eigenvalues --- 0.35573 0.35583 0.35613 0.35627 0.35670 Eigenvalues --- 0.35984 0.36290 0.40866 0.41958 0.42419 Eigenvalues --- 0.42537 0.42764 0.45766 0.46307 0.46621 Eigenvalues --- 0.46710 0.46956 0.47021 0.47252 0.47694 Eigenvalues --- 0.54191 0.61432 0.96884 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 RFO step: Lambda=-9.13987773D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.60792 -0.41652 -0.19141 Iteration 1 RMS(Cart)= 0.04353605 RMS(Int)= 0.00040378 Iteration 2 RMS(Cart)= 0.00074582 RMS(Int)= 0.00001890 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00001890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92077 -0.00029 -0.00157 0.00073 -0.00085 2.91992 R2 2.88270 -0.00106 0.00169 -0.00389 -0.00220 2.88051 R3 2.69158 0.00011 0.00052 -0.00027 0.00025 2.69183 R4 2.06531 -0.00001 -0.00036 -0.00006 -0.00043 2.06488 R5 2.82183 0.00065 0.00017 0.00109 0.00127 2.82310 R6 2.30745 -0.00027 -0.00014 -0.00009 -0.00023 2.30722 R7 2.64968 -0.00067 0.00111 -0.00186 -0.00075 2.64893 R8 2.65267 0.00029 -0.00028 0.00045 0.00017 2.65284 R9 2.62895 -0.00027 -0.00012 -0.00054 -0.00066 2.62829 R10 2.03649 0.00053 -0.00064 0.00150 0.00086 2.03735 R11 2.62760 0.00024 0.00034 0.00030 0.00064 2.62824 R12 2.04682 0.00003 -0.00013 0.00015 0.00002 2.04684 R13 2.63481 0.00022 -0.00073 0.00082 0.00008 2.63489 R14 2.04768 -0.00001 0.00016 -0.00013 0.00003 2.04771 R15 2.61812 -0.00005 0.00017 -0.00018 -0.00001 2.61812 R16 2.04692 0.00002 -0.00004 0.00008 0.00004 2.04696 R17 2.04425 -0.00006 0.00001 -0.00000 0.00001 2.04426 R18 2.63776 0.00011 0.00119 -0.00033 0.00086 2.63862 R19 2.64045 -0.00060 -0.00006 -0.00118 -0.00124 2.63921 R20 2.63007 -0.00022 -0.00023 -0.00036 -0.00059 2.62949 R21 2.04874 -0.00012 0.00025 -0.00043 -0.00018 2.04856 R22 2.62930 0.00033 -0.00021 0.00079 0.00058 2.62989 R23 2.04747 -0.00002 -0.00002 -0.00004 -0.00006 2.04740 R24 2.63186 -0.00018 -0.00005 -0.00037 -0.00042 2.63144 R25 2.04736 -0.00000 0.00000 -0.00002 -0.00002 2.04734 R26 2.62837 0.00017 -0.00000 0.00034 0.00034 2.62870 R27 2.04750 0.00001 -0.00007 0.00006 -0.00001 2.04749 R28 2.04447 0.00032 -0.00074 0.00107 0.00033 2.04480 R29 1.82541 -0.00019 0.00042 -0.00048 -0.00006 1.82535 A1 1.91973 -0.00006 0.00781 -0.00661 0.00120 1.92094 A2 1.94625 -0.00014 -0.01023 0.00322 -0.00713 1.93912 A3 1.81066 -0.00014 -0.00130 0.00078 -0.00056 1.81010 A4 1.98313 -0.00033 0.01161 -0.00985 0.00178 1.98491 A5 1.87984 0.00052 -0.00513 0.00779 0.00269 1.88253 A6 1.91514 0.00020 -0.00383 0.00602 0.00214 1.91728 A7 2.16671 -0.00092 -0.00705 0.00211 -0.00497 2.16174 A8 2.01797 0.00015 0.00448 -0.00143 0.00302 2.02099 A9 2.09758 0.00077 0.00230 -0.00046 0.00180 2.09938 A10 2.17259 -0.00071 -0.00077 -0.00096 -0.00174 2.17084 A11 2.04061 0.00027 0.00208 -0.00124 0.00083 2.04144 A12 2.06997 0.00044 -0.00132 0.00221 0.00089 2.07085 A13 2.10111 -0.00019 0.00076 -0.00135 -0.00060 2.10051 A14 2.09743 -0.00033 0.00000 -0.00156 -0.00157 2.09586 A15 2.08444 0.00052 -0.00082 0.00301 0.00219 2.08663 A16 2.09992 0.00018 -0.00038 0.00083 0.00045 2.10037 A17 2.08882 -0.00031 0.00099 -0.00201 -0.00102 2.08781 A18 2.09444 0.00013 -0.00061 0.00118 0.00056 2.09500 A19 2.09182 -0.00012 0.00017 -0.00037 -0.00020 2.09162 A20 2.09670 -0.00001 0.00031 -0.00040 -0.00010 2.09660 A21 2.09467 0.00013 -0.00047 0.00077 0.00030 2.09497 A22 2.09343 -0.00005 -0.00015 0.00004 -0.00011 2.09332 A23 2.09517 0.00022 -0.00059 0.00137 0.00077 2.09595 A24 2.09458 -0.00017 0.00074 -0.00141 -0.00066 2.09392 A25 2.11010 -0.00027 0.00095 -0.00136 -0.00041 2.10968 A26 2.06961 0.00032 -0.00096 0.00180 0.00084 2.07044 A27 2.10348 -0.00005 0.00002 -0.00045 -0.00043 2.10305 A28 2.08390 0.00034 -0.00645 0.00375 -0.00269 2.08121 A29 2.12342 -0.00068 0.00790 -0.00562 0.00227 2.12569 A30 2.07585 0.00034 -0.00145 0.00186 0.00042 2.07627 A31 2.10589 -0.00022 0.00127 -0.00149 -0.00022 2.10567 A32 2.08832 0.00007 -0.00020 0.00031 0.00011 2.08843 A33 2.08896 0.00015 -0.00107 0.00119 0.00011 2.08908 A34 2.09533 0.00002 -0.00045 0.00042 -0.00003 2.09530 A35 2.09060 -0.00005 0.00024 -0.00047 -0.00023 2.09037 A36 2.09721 0.00003 0.00021 0.00005 0.00025 2.09747 A37 2.08846 -0.00003 -0.00033 0.00012 -0.00021 2.08825 A38 2.09729 0.00007 0.00009 0.00029 0.00038 2.09767 A39 2.09742 -0.00004 0.00024 -0.00041 -0.00017 2.09725 A40 2.09859 0.00000 0.00066 -0.00028 0.00038 2.09897 A41 2.09537 0.00004 -0.00017 0.00034 0.00017 2.09554 A42 2.08922 -0.00005 -0.00049 -0.00006 -0.00055 2.08868 A43 2.10221 -0.00011 0.00029 -0.00064 -0.00034 2.10187 A44 2.09469 -0.00010 0.00127 -0.00096 0.00030 2.09500 A45 2.08621 0.00020 -0.00157 0.00162 0.00004 2.08625 A46 1.88196 0.00035 0.00213 0.00095 0.00308 1.88504 D1 -1.58750 0.00042 0.03024 0.00177 0.03204 -1.55547 D2 1.50783 0.00042 0.02103 0.00728 0.02834 1.53617 D3 0.62902 -0.00016 0.04380 -0.01381 0.02994 0.65896 D4 -2.55883 -0.00016 0.03459 -0.00829 0.02625 -2.53259 D5 2.68904 -0.00008 0.03337 -0.00469 0.02870 2.71774 D6 -0.49881 -0.00007 0.02416 0.00082 0.02500 -0.47380 D7 -1.63603 -0.00002 0.03196 0.00959 0.04161 -1.59441 D8 1.50035 -0.00003 0.03246 0.00824 0.04077 1.54112 D9 2.45143 0.00046 0.03072 0.01813 0.04878 2.50021 D10 -0.69538 0.00045 0.03122 0.01678 0.04795 -0.64744 D11 0.32623 0.00005 0.03166 0.01131 0.04297 0.36920 D12 -2.82058 0.00004 0.03216 0.00997 0.04213 -2.77845 D13 3.08784 0.00008 -0.00233 0.00342 0.00115 3.08899 D14 -1.01375 -0.00038 0.00906 -0.01063 -0.00159 -1.01534 D15 1.09169 0.00021 0.00762 -0.00295 0.00463 1.09633 D16 -0.05594 0.00016 -0.01797 0.01945 0.00149 -0.05444 D17 3.07814 0.00008 -0.02341 0.02150 -0.00190 3.07624 D18 3.13391 0.00017 -0.00839 0.01372 0.00533 3.13924 D19 -0.01520 0.00010 -0.01383 0.01577 0.00193 -0.01327 D20 3.12498 0.00001 -0.00295 0.00165 -0.00129 3.12370 D21 -0.03853 0.00012 -0.00662 0.00670 0.00008 -0.03845 D22 -0.00897 0.00009 0.00258 -0.00041 0.00216 -0.00681 D23 3.11070 0.00020 -0.00110 0.00463 0.00353 3.11422 D24 -3.12926 0.00002 0.00237 -0.00053 0.00185 -3.12740 D25 0.00953 -0.00000 0.00298 -0.00246 0.00053 0.01007 D26 0.00528 -0.00006 -0.00273 0.00138 -0.00135 0.00393 D27 -3.13912 -0.00008 -0.00212 -0.00055 -0.00267 3.14140 D28 0.00635 -0.00005 -0.00105 -0.00035 -0.00140 0.00495 D29 -3.13930 -0.00004 0.00004 -0.00123 -0.00119 -3.14049 D30 -3.11348 -0.00015 0.00258 -0.00530 -0.00271 -3.11619 D31 0.02405 -0.00014 0.00368 -0.00618 -0.00250 0.02155 D32 0.00016 -0.00001 -0.00037 0.00015 -0.00022 -0.00006 D33 3.14122 -0.00002 0.00227 -0.00252 -0.00025 3.14096 D34 -3.13736 -0.00002 -0.00148 0.00105 -0.00043 -3.13779 D35 0.00370 -0.00003 0.00116 -0.00163 -0.00047 0.00323 D36 -0.00387 0.00004 0.00024 0.00080 0.00104 -0.00283 D37 3.13755 0.00007 -0.00037 0.00221 0.00184 3.13939 D38 3.13826 0.00005 -0.00240 0.00347 0.00107 3.13932 D39 -0.00351 0.00008 -0.00301 0.00488 0.00187 -0.00164 D40 0.00110 -0.00001 0.00134 -0.00157 -0.00023 0.00086 D41 -3.13764 0.00002 0.00072 0.00039 0.00111 -3.13653 D42 -3.14032 -0.00004 0.00194 -0.00299 -0.00104 -3.14136 D43 0.00413 -0.00001 0.00133 -0.00103 0.00030 0.00443 D44 3.13130 -0.00004 0.00022 -0.00250 -0.00228 3.12902 D45 -0.01597 -0.00003 -0.00061 -0.00135 -0.00197 -0.01794 D46 -0.00522 -0.00003 -0.00030 -0.00117 -0.00147 -0.00669 D47 3.13070 -0.00001 -0.00113 -0.00003 -0.00116 3.12954 D48 -3.13670 0.00004 -0.00116 0.00246 0.00130 -3.13540 D49 0.01748 0.00001 -0.00028 0.00102 0.00074 0.01822 D50 -0.00030 0.00002 -0.00068 0.00114 0.00046 0.00015 D51 -3.12931 -0.00001 0.00021 -0.00031 -0.00011 -3.12942 D52 0.00489 0.00002 0.00073 0.00081 0.00154 0.00643 D53 3.13668 0.00002 0.00013 0.00090 0.00103 3.13771 D54 -3.13102 0.00001 0.00156 -0.00033 0.00123 -3.12979 D55 0.00077 0.00001 0.00096 -0.00025 0.00071 0.00148 D56 0.00101 -0.00001 -0.00018 -0.00040 -0.00058 0.00043 D57 3.13691 -0.00001 -0.00054 -0.00046 -0.00100 3.13591 D58 -3.13075 -0.00001 0.00042 -0.00048 -0.00006 -3.13081 D59 0.00516 -0.00001 0.00007 -0.00055 -0.00048 0.00468 D60 -0.00650 0.00000 -0.00079 0.00036 -0.00043 -0.00693 D61 3.13708 -0.00000 -0.00088 0.00026 -0.00062 3.13646 D62 3.14078 0.00001 -0.00043 0.00042 -0.00001 3.14077 D63 0.00118 0.00000 -0.00052 0.00032 -0.00020 0.00098 D64 0.00617 -0.00001 0.00123 -0.00074 0.00049 0.00666 D65 3.13523 0.00002 0.00036 0.00068 0.00105 3.13628 D66 -3.13741 -0.00000 0.00132 -0.00064 0.00068 -3.13673 D67 -0.00834 0.00003 0.00046 0.00078 0.00124 -0.00710 Item Value Threshold Converged? Maximum Force 0.001060 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.178330 0.001800 NO RMS Displacement 0.043692 0.001200 NO Predicted change in Energy=-4.603821D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.152193 -0.464369 -0.192492 2 6 0 -0.015677 -0.552442 1.344099 3 6 0 1.205832 -0.135665 2.096432 4 6 0 2.387051 0.322402 1.496592 5 6 0 3.468874 0.709541 2.280299 6 6 0 3.392033 0.640652 3.667269 7 6 0 2.224507 0.181207 4.275488 8 6 0 1.144121 -0.201827 3.497338 9 1 0 0.232293 -0.555210 3.959858 10 1 0 2.161011 0.123975 5.355313 11 1 0 4.237207 0.942620 4.274462 12 1 0 4.375557 1.062629 1.804431 13 1 0 2.468715 0.358672 0.422183 14 8 0 -1.004931 -0.942752 1.943849 15 6 0 -0.705871 0.898770 -0.590967 16 6 0 -2.086365 1.062702 -0.721400 17 6 0 -2.624210 2.297997 -1.069168 18 6 0 -1.784706 3.384014 -1.298426 19 6 0 -0.406360 3.226588 -1.178304 20 6 0 0.130039 1.993264 -0.823044 21 1 0 1.203083 1.882879 -0.737910 22 1 0 0.253770 4.066340 -1.359914 23 1 0 -2.200803 4.345490 -1.574462 24 1 0 -3.697289 2.408337 -1.170003 25 1 0 -2.744971 0.217909 -0.554878 26 8 0 1.074723 -0.795121 -0.836189 27 1 0 0.926775 -0.772604 -1.790457 28 1 0 -0.909512 -1.215788 -0.428722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545156 0.000000 3 C 2.681688 1.493918 0.000000 4 C 3.149567 2.561583 1.401753 0.000000 5 C 4.539260 3.822455 2.422713 1.390832 0.000000 6 C 5.355406 4.293376 2.801727 2.413112 1.390804 7 C 5.101796 3.761609 2.426188 2.787224 2.410055 8 C 3.919721 2.470729 1.403825 2.413022 2.777814 9 H 4.171102 2.627487 2.143863 3.388342 3.859530 10 H 6.039470 4.613604 3.405889 3.870425 3.392507 11 H 6.418733 5.376733 3.885325 3.394747 2.149732 12 H 5.178797 4.701414 3.401225 2.144028 1.083141 13 H 2.815027 2.802188 2.154612 1.078119 2.139164 14 O 2.349461 1.220928 2.358419 3.647765 4.781025 15 C 1.524299 2.515326 3.456411 3.775748 5.070352 16 C 2.520458 3.341066 4.496090 5.047672 6.324208 17 C 3.809212 4.555579 5.532897 5.966477 7.132166 18 C 4.324146 5.060443 5.732060 5.881255 6.896389 19 C 3.828784 4.560287 4.962641 4.836581 5.771906 20 C 2.552882 3.346395 3.770015 3.642334 4.735663 21 H 2.764747 3.427962 3.479658 2.971510 3.952229 22 H 4.696276 5.358865 5.523549 5.169874 5.903909 23 H 5.407531 6.105941 6.720221 6.831180 7.760447 24 H 4.666441 5.351746 6.417331 6.962834 8.132920 25 H 2.705425 3.413004 4.771090 5.527847 6.847758 26 O 1.424453 2.449800 3.008710 2.900505 4.208142 27 H 1.952606 3.280568 3.948604 3.759806 5.022955 28 H 1.092688 2.093290 3.466662 4.115846 5.496903 6 7 8 9 10 6 C 0.000000 7 C 1.394323 0.000000 8 C 2.406607 1.385448 0.000000 9 H 3.391114 2.147289 1.081774 0.000000 10 H 2.152176 1.083203 2.142961 2.475589 0.000000 11 H 1.083599 2.151909 3.388342 4.287401 2.479720 12 H 2.148383 3.392645 3.860953 4.942661 4.288828 13 H 3.385648 3.865112 3.394891 4.283912 4.948286 14 O 4.981028 4.138731 2.753311 2.396915 4.774848 15 C 5.915405 5.725766 4.620393 4.868698 6.646620 16 C 7.032169 6.658043 5.461944 5.468820 7.473142 17 C 7.834272 7.520386 6.426696 6.449147 8.300522 18 C 7.680026 7.576297 6.666007 6.872796 8.394568 19 C 6.677907 6.777880 6.001638 6.411754 7.675008 20 C 5.712537 5.802187 4.951009 5.420455 6.766918 21 H 5.073483 5.391952 4.720890 5.381053 6.413948 22 H 6.845189 7.122908 6.527088 7.046926 8.017112 23 H 8.513600 8.434841 7.588793 7.782385 9.212404 24 H 8.762557 8.347524 7.213618 7.109128 9.061883 25 H 7.461103 6.930331 5.632200 5.463026 7.681656 26 O 5.264267 5.329583 4.374502 4.875378 6.352909 27 H 6.153175 6.276110 5.322951 5.796178 7.306793 28 H 6.223086 5.822651 4.545269 4.582544 6.684170 11 12 13 14 15 11 H 0.000000 12 H 2.476812 0.000000 13 H 4.278857 2.458091 0.000000 14 O 6.038741 5.743748 4.009412 0.000000 15 C 6.936018 5.620115 3.375822 3.147369 0.000000 16 C 8.059816 6.938030 4.748915 3.506408 1.396299 17 C 8.801732 7.666840 5.650044 4.711984 2.422094 18 C 8.560428 7.277732 5.495888 5.462719 2.800147 19 C 7.517439 6.037065 4.364923 5.243046 2.419382 20 C 6.630027 5.078792 3.113179 4.190948 1.396611 21 H 5.934127 4.147396 2.295832 4.477873 2.152712 22 H 7.574404 6.002040 4.672114 6.131084 3.397895 23 H 9.340097 8.089660 6.456447 6.463291 3.883550 24 H 9.733795 8.707986 6.689977 5.307982 3.400391 25 H 8.520478 7.548629 5.306315 3.258606 2.150070 26 O 6.256181 4.617316 2.204076 3.474963 2.469801 27 H 7.119284 5.308992 2.924575 4.207788 2.626366 28 H 7.298451 6.173338 3.823007 2.390135 2.130528 16 17 18 19 20 16 C 0.000000 17 C 1.391465 0.000000 18 C 2.410902 1.391675 0.000000 19 C 2.777334 2.406876 1.392498 0.000000 20 C 2.405977 2.781965 2.413799 1.391051 0.000000 21 H 3.390197 3.863965 3.390349 2.142384 1.082061 22 H 3.860800 3.390331 2.150520 1.083484 2.145037 23 H 3.393746 2.151006 1.083406 2.151490 3.395647 24 H 2.146405 1.083439 2.150909 3.391138 3.865373 25 H 1.084050 2.146123 3.391046 3.861336 3.389614 26 O 3.668401 4.827398 5.084798 4.299395 2.944095 27 H 3.686495 4.749562 4.987153 4.259755 3.036560 28 H 2.581116 3.961950 4.762408 4.533183 3.396200 21 22 23 24 25 21 H 0.000000 22 H 2.460810 0.000000 23 H 4.283773 2.479694 0.000000 24 H 4.947369 4.289046 2.481052 0.000000 25 H 4.288677 4.944791 4.286327 2.466428 0.000000 26 O 2.682875 4.958030 6.140033 5.757229 3.961746 27 H 2.869807 4.904455 6.001940 5.646708 3.998685 28 H 3.763030 5.488281 5.823055 4.632007 2.332448 26 27 28 26 O 0.000000 27 H 0.965932 0.000000 28 H 2.068859 2.328666 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 0.693261 1.065592 -1.054348 2 6 0 -0.491491 1.325716 -0.097163 3 6 0 -1.668310 0.415319 0.037246 4 6 0 -1.865522 -0.741772 -0.729018 5 6 0 -2.983680 -1.541748 -0.518841 6 6 0 -3.920880 -1.198792 0.449856 7 6 0 -3.738752 -0.047116 1.214452 8 6 0 -2.624075 0.749741 1.009562 9 1 0 -2.471410 1.642681 1.600820 10 1 0 -4.467192 0.224887 1.968587 11 1 0 -4.791064 -1.824280 0.610268 12 1 0 -3.123842 -2.433799 -1.117000 13 1 0 -1.159230 -1.006778 -1.499254 14 8 0 -0.396203 2.317168 0.608959 15 6 0 1.761596 0.236622 -0.350815 16 6 0 2.793400 0.888063 0.327901 17 6 0 3.775502 0.160213 0.992643 18 6 0 3.740792 -1.230968 0.979518 19 6 0 2.719617 -1.888130 0.298055 20 6 0 1.733863 -1.159686 -0.359728 21 1 0 0.948588 -1.682416 -0.889777 22 1 0 2.688718 -2.971014 0.279432 23 1 0 4.507296 -1.799895 1.491926 24 1 0 4.571706 0.680242 1.511747 25 1 0 2.832204 1.971408 0.332643 26 8 0 0.245581 0.500094 -2.282705 27 1 0 1.011755 0.400892 -2.862498 28 1 0 1.105530 2.061654 -1.232849 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9922564 0.3274329 0.3054441 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1006.6786728797 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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= 504 RedAO= T EigKep= 1.16D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632224/Gau-9355.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999990 -0.003708 0.001219 -0.002076 Ang= -0.51 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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= 13919148. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 166. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 1411 255. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 166. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 2135 1018. Error on total polarization charges = 0.01775 SCF Done: E(RB3LYP) = -691.367624600 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0041 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 -0.000062331 0.000035489 -0.000472057 2 6 -0.000776361 0.000141897 0.000399355 3 6 0.000938403 0.000231176 0.000083285 4 6 -0.000045410 -0.000153152 0.000118089 5 6 -0.000147514 -0.000010921 0.000233008 6 6 0.000099014 0.000123880 0.000014778 7 6 0.000088665 -0.000037209 -0.000033398 8 6 -0.000384306 -0.000168762 0.000026939 9 1 0.000072603 0.000012784 0.000069622 10 1 -0.000112531 0.000034886 0.000008504 11 1 0.000028495 -0.000057378 -0.000077068 12 1 0.000014941 -0.000037860 -0.000092405 13 1 -0.000124892 0.000027411 -0.000062837 14 8 0.000267572 0.000035730 -0.000305623 15 6 0.000176183 0.000001983 0.000163292 16 6 -0.000303065 0.000216595 0.000141229 17 6 0.000080945 -0.000308530 0.000064938 18 6 0.000294195 0.000173624 -0.000013659 19 6 -0.000382488 0.000220573 -0.000055835 20 6 0.000065544 -0.000492160 -0.000102912 21 1 0.000003597 -0.000082224 -0.000025992 22 1 0.000017413 0.000007096 -0.000006732 23 1 0.000016786 -0.000000088 -0.000005015 24 1 -0.000008362 0.000004705 0.000004044 25 1 0.000088127 0.000029418 -0.000036948 26 8 0.000004955 0.000430795 -0.000108330 27 1 -0.000041903 -0.000115262 0.000127360 28 1 0.000131725 -0.000264495 -0.000055632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000938403 RMS 0.000211072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000488179 RMS 0.000129398 Search for a local minimum. Step number 10 out of a maximum of 152 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 7 8 9 10 DE= -5.25D-05 DEPred=-4.60D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 6.0000D-01 3.8959D-01 Trust test= 1.14D+00 RLast= 1.30D-01 DXMaxT set to 3.90D-01 ITU= 1 1 1 1 -1 0 -1 0 0 0 Eigenvalues --- 0.00157 0.00546 0.01293 0.01338 0.01548 Eigenvalues --- 0.01828 0.02110 0.02152 0.02164 0.02172 Eigenvalues --- 0.02178 0.02183 0.02187 0.02191 0.02193 Eigenvalues --- 0.02195 0.02197 0.02201 0.02203 0.02209 Eigenvalues --- 0.02224 0.02384 0.03516 0.06057 0.06827 Eigenvalues --- 0.07957 0.15911 0.15968 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16017 Eigenvalues --- 0.16062 0.16229 0.18770 0.21150 0.21993 Eigenvalues --- 0.22003 0.22020 0.22096 0.23391 0.23671 Eigenvalues --- 0.24854 0.25880 0.27469 0.29258 0.32072 Eigenvalues --- 0.34075 0.35268 0.35432 0.35556 0.35571 Eigenvalues --- 0.35573 0.35587 0.35613 0.35627 0.35714 Eigenvalues --- 0.35948 0.36162 0.40867 0.42030 0.42432 Eigenvalues --- 0.42579 0.42681 0.45836 0.46203 0.46438 Eigenvalues --- 0.46687 0.46890 0.47008 0.47140 0.47674 Eigenvalues --- 0.54251 0.69396 0.97029 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 RFO step: Lambda=-6.34769215D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.34674 -1.09006 -0.61237 0.35568 Iteration 1 RMS(Cart)= 0.04949417 RMS(Int)= 0.00077753 Iteration 2 RMS(Cart)= 0.00129452 RMS(Int)= 0.00001316 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00001315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91992 0.00036 0.00018 0.00086 0.00104 2.92096 R2 2.88051 -0.00025 -0.00373 0.00223 -0.00151 2.87900 R3 2.69183 -0.00012 -0.00006 0.00004 -0.00002 2.69180 R4 2.06488 0.00010 0.00003 -0.00004 -0.00001 2.06488 R5 2.82310 0.00049 0.00480 -0.00228 0.00252 2.82562 R6 2.30722 -0.00038 -0.00074 -0.00001 -0.00074 2.30647 R7 2.64893 -0.00034 -0.00031 -0.00093 -0.00124 2.64769 R8 2.65284 0.00008 0.00071 -0.00055 0.00016 2.65301 R9 2.62829 -0.00005 -0.00081 0.00035 -0.00045 2.62784 R10 2.03735 0.00005 0.00056 -0.00014 0.00042 2.03777 R11 2.62824 -0.00006 0.00071 -0.00056 0.00015 2.62838 R12 2.04684 0.00004 0.00002 0.00013 0.00015 2.04699 R13 2.63489 0.00011 -0.00036 0.00063 0.00027 2.63516 R14 2.04771 -0.00004 0.00007 -0.00018 -0.00011 2.04760 R15 2.61812 0.00006 0.00007 0.00023 0.00031 2.61843 R16 2.04696 0.00001 0.00006 -0.00000 0.00005 2.04701 R17 2.04426 -0.00004 -0.00009 -0.00005 -0.00014 2.04411 R18 2.63862 0.00008 0.00119 -0.00016 0.00103 2.63966 R19 2.63921 -0.00029 -0.00170 0.00015 -0.00156 2.63765 R20 2.62949 -0.00016 -0.00081 -0.00003 -0.00084 2.62865 R21 2.04856 -0.00008 -0.00020 -0.00016 -0.00037 2.04819 R22 2.62989 0.00019 0.00077 0.00006 0.00083 2.63072 R23 2.04740 0.00001 -0.00010 0.00013 0.00003 2.04743 R24 2.63144 -0.00025 -0.00060 -0.00040 -0.00099 2.63045 R25 2.04734 -0.00001 -0.00002 -0.00001 -0.00003 2.04731 R26 2.62870 0.00024 0.00045 0.00054 0.00100 2.62970 R27 2.04749 0.00002 0.00000 0.00004 0.00005 2.04753 R28 2.04480 0.00001 0.00034 -0.00030 0.00004 2.04483 R29 1.82535 -0.00012 -0.00001 -0.00023 -0.00024 1.82511 A1 1.92094 -0.00010 0.00357 -0.00223 0.00136 1.92230 A2 1.93912 0.00030 -0.01361 0.00955 -0.00399 1.93513 A3 1.81010 -0.00016 0.00033 -0.00306 -0.00275 1.80735 A4 1.98491 -0.00026 0.00124 0.00134 0.00258 1.98749 A5 1.88253 0.00025 0.00549 -0.00175 0.00370 1.88623 A6 1.91728 -0.00001 0.00350 -0.00465 -0.00120 1.91608 A7 2.16174 0.00037 -0.00414 0.00155 -0.00254 2.15920 A8 2.02099 -0.00034 0.00277 -0.00179 0.00102 2.02201 A9 2.09938 -0.00003 0.00127 0.00033 0.00165 2.10103 A10 2.17084 0.00004 0.00050 -0.00153 -0.00104 2.16981 A11 2.04144 -0.00019 -0.00038 0.00029 -0.00009 2.04134 A12 2.07085 0.00015 -0.00016 0.00129 0.00112 2.07197 A13 2.10051 -0.00002 -0.00030 -0.00017 -0.00046 2.10005 A14 2.09586 -0.00010 -0.00184 0.00014 -0.00169 2.09418 A15 2.08663 0.00013 0.00217 0.00000 0.00217 2.08880 A16 2.10037 0.00007 0.00087 -0.00041 0.00046 2.10083 A17 2.08781 -0.00012 -0.00147 0.00031 -0.00115 2.08666 A18 2.09500 0.00005 0.00060 0.00009 0.00069 2.09569 A19 2.09162 -0.00008 -0.00054 0.00013 -0.00042 2.09120 A20 2.09660 -0.00003 -0.00003 -0.00042 -0.00046 2.09614 A21 2.09497 0.00011 0.00058 0.00030 0.00088 2.09584 A22 2.09332 0.00001 -0.00012 0.00038 0.00026 2.09358 A23 2.09595 0.00009 0.00104 -0.00016 0.00088 2.09683 A24 2.09392 -0.00010 -0.00092 -0.00023 -0.00114 2.09278 A25 2.10968 -0.00014 0.00030 -0.00124 -0.00095 2.10874 A26 2.07044 0.00017 0.00095 0.00053 0.00148 2.07192 A27 2.10305 -0.00003 -0.00125 0.00072 -0.00053 2.10252 A28 2.08121 0.00031 -0.00471 0.00447 -0.00024 2.08097 A29 2.12569 -0.00037 0.00440 -0.00427 0.00013 2.12583 A30 2.07627 0.00005 0.00032 -0.00021 0.00011 2.07638 A31 2.10567 -0.00006 -0.00011 -0.00006 -0.00017 2.10550 A32 2.08843 -0.00002 0.00007 -0.00030 -0.00023 2.08819 A33 2.08908 0.00008 0.00004 0.00036 0.00039 2.08947 A34 2.09530 0.00005 -0.00008 0.00032 0.00024 2.09555 A35 2.09037 -0.00002 -0.00031 0.00018 -0.00013 2.09024 A36 2.09747 -0.00003 0.00038 -0.00049 -0.00011 2.09736 A37 2.08825 -0.00005 -0.00036 -0.00008 -0.00045 2.08781 A38 2.09767 0.00004 0.00060 -0.00017 0.00043 2.09810 A39 2.09725 0.00001 -0.00024 0.00025 0.00001 2.09726 A40 2.09897 -0.00001 0.00055 -0.00019 0.00036 2.09932 A41 2.09554 0.00001 0.00018 -0.00007 0.00011 2.09565 A42 2.08868 -0.00001 -0.00072 0.00026 -0.00046 2.08821 A43 2.10187 0.00000 -0.00034 0.00023 -0.00010 2.10177 A44 2.09500 -0.00008 0.00041 -0.00087 -0.00046 2.09454 A45 2.08625 0.00007 -0.00007 0.00063 0.00055 2.08681 A46 1.88504 -0.00006 0.00388 -0.00225 0.00163 1.88667 D1 -1.55547 -0.00002 0.01442 -0.00879 0.00562 -1.54985 D2 1.53617 0.00011 0.01556 -0.00689 0.00867 1.54484 D3 0.65896 -0.00022 0.00864 -0.00161 0.00704 0.66600 D4 -2.53259 -0.00009 0.00978 0.00030 0.01008 -2.52250 D5 2.71774 -0.00018 0.00639 -0.00421 0.00218 2.71993 D6 -0.47380 -0.00005 0.00752 -0.00230 0.00523 -0.46857 D7 -1.59441 0.00024 0.05869 0.00985 0.06851 -1.52591 D8 1.54112 0.00026 0.05934 0.00962 0.06892 1.61005 D9 2.50021 0.00012 0.07283 -0.00210 0.07077 2.57098 D10 -0.64744 0.00013 0.07348 -0.00233 0.07119 -0.57625 D11 0.36920 0.00013 0.06371 0.00421 0.06791 0.43712 D12 -2.77845 0.00014 0.06436 0.00397 0.06833 -2.71012 D13 3.08899 -0.00005 0.00091 -0.01113 -0.01023 3.07876 D14 -1.01534 -0.00015 -0.00421 -0.00541 -0.00962 -1.02496 D15 1.09633 -0.00002 0.00618 -0.01013 -0.00394 1.09238 D16 -0.05444 0.00002 -0.00033 0.00662 0.00629 -0.04815 D17 3.07624 0.00005 -0.00710 0.01215 0.00504 3.08128 D18 3.13924 -0.00011 -0.00155 0.00468 0.00314 -3.14081 D19 -0.01327 -0.00008 -0.00833 0.01021 0.00189 -0.01138 D20 3.12370 0.00003 -0.00044 0.00152 0.00108 3.12478 D21 -0.03845 0.00005 0.00180 0.00049 0.00228 -0.03617 D22 -0.00681 0.00000 0.00645 -0.00408 0.00236 -0.00445 D23 3.11422 0.00002 0.00868 -0.00512 0.00356 3.11778 D24 -3.12740 -0.00002 0.00215 -0.00235 -0.00021 -3.12761 D25 0.01007 -0.00002 0.00058 -0.00082 -0.00025 0.00981 D26 0.00393 0.00001 -0.00423 0.00283 -0.00140 0.00252 D27 3.14140 0.00001 -0.00581 0.00436 -0.00144 3.13995 D28 0.00495 -0.00001 -0.00421 0.00277 -0.00144 0.00351 D29 -3.14049 -0.00003 -0.00283 0.00062 -0.00221 3.14048 D30 -3.11619 -0.00002 -0.00638 0.00380 -0.00258 -3.11878 D31 0.02155 -0.00004 -0.00501 0.00165 -0.00336 0.01819 D32 -0.00006 0.00000 -0.00037 -0.00012 -0.00050 -0.00056 D33 3.14096 -0.00002 0.00080 -0.00213 -0.00133 3.13963 D34 -3.13779 0.00002 -0.00175 0.00204 0.00029 -3.13751 D35 0.00323 -0.00001 -0.00057 0.00003 -0.00055 0.00269 D36 -0.00283 0.00001 0.00260 -0.00114 0.00146 -0.00138 D37 3.13939 0.00002 0.00370 -0.00120 0.00249 -3.14130 D38 3.13932 0.00004 0.00142 0.00087 0.00229 -3.14157 D39 -0.00164 0.00005 0.00252 0.00081 0.00333 0.00169 D40 0.00086 -0.00002 -0.00025 -0.00024 -0.00049 0.00037 D41 -3.13653 -0.00001 0.00135 -0.00180 -0.00046 -3.13698 D42 -3.14136 -0.00003 -0.00135 -0.00018 -0.00153 3.14030 D43 0.00443 -0.00002 0.00025 -0.00174 -0.00149 0.00294 D44 3.12902 -0.00000 -0.00220 0.00111 -0.00110 3.12792 D45 -0.01794 -0.00001 -0.00158 -0.00056 -0.00215 -0.02009 D46 -0.00669 -0.00002 -0.00286 0.00135 -0.00151 -0.00820 D47 3.12954 -0.00003 -0.00225 -0.00032 -0.00256 3.12698 D48 -3.13540 0.00001 0.00053 0.00047 0.00099 -3.13441 D49 0.01822 0.00002 0.00004 0.00158 0.00160 0.01982 D50 0.00015 0.00002 0.00115 0.00025 0.00140 0.00156 D51 -3.12942 0.00003 0.00066 0.00136 0.00202 -3.12740 D52 0.00643 0.00000 0.00263 -0.00206 0.00057 0.00700 D53 3.13771 0.00000 0.00186 -0.00143 0.00043 3.13813 D54 -3.12979 0.00001 0.00202 -0.00039 0.00163 -3.12817 D55 0.00148 0.00001 0.00125 0.00024 0.00148 0.00297 D56 0.00043 0.00001 -0.00067 0.00116 0.00049 0.00092 D57 3.13591 -0.00000 -0.00161 0.00102 -0.00059 3.13532 D58 -3.13081 0.00001 0.00011 0.00053 0.00063 -3.13017 D59 0.00468 -0.00001 -0.00083 0.00039 -0.00045 0.00423 D60 -0.00693 -0.00001 -0.00103 0.00043 -0.00060 -0.00753 D61 3.13646 -0.00002 -0.00127 -0.00034 -0.00161 3.13485 D62 3.14077 0.00001 -0.00009 0.00057 0.00048 3.14125 D63 0.00098 -0.00000 -0.00034 -0.00020 -0.00054 0.00044 D64 0.00666 -0.00001 0.00078 -0.00114 -0.00036 0.00629 D65 3.13628 -0.00002 0.00127 -0.00225 -0.00098 3.13530 D66 -3.13673 0.00000 0.00103 -0.00037 0.00065 -3.13608 D67 -0.00710 -0.00001 0.00152 -0.00148 0.00003 -0.00707 Item Value Threshold Converged? Maximum Force 0.000488 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.243374 0.001800 NO RMS Displacement 0.049603 0.001200 NO Predicted change in Energy=-3.016983D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.137854 -0.463487 -0.206451 2 6 0 -0.013741 -0.563635 1.331006 3 6 0 1.199591 -0.139554 2.095048 4 6 0 2.375961 0.341955 1.505662 5 6 0 3.449502 0.732632 2.298521 6 6 0 3.368517 0.645678 3.684318 7 6 0 2.204064 0.164683 4.281999 8 6 0 1.131779 -0.223227 3.494821 9 1 0 0.222994 -0.593526 3.949856 10 1 0 2.135227 0.095011 5.360794 11 1 0 4.208317 0.949583 4.297868 12 1 0 4.353432 1.102088 1.829709 13 1 0 2.458480 0.394128 0.431750 14 8 0 -1.002043 -0.972208 1.919249 15 6 0 -0.694243 0.899043 -0.600156 16 6 0 -2.078102 1.079005 -0.661212 17 6 0 -2.617847 2.315030 -1.001585 18 6 0 -1.778063 3.386186 -1.293778 19 6 0 -0.397937 3.211893 -1.244161 20 6 0 0.141364 1.977236 -0.895928 21 1 0 1.215899 1.853065 -0.866698 22 1 0 0.262446 4.038932 -1.476305 23 1 0 -2.195863 4.348330 -1.564817 24 1 0 -3.693314 2.437931 -1.047801 25 1 0 -2.737064 0.245568 -0.446981 26 8 0 1.097822 -0.785875 -0.837486 27 1 0 0.960593 -0.766593 -1.793298 28 1 0 -0.887213 -1.219661 -0.452665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545706 0.000000 3 C 2.681528 1.495253 0.000000 4 C 3.146321 2.561499 1.401097 0.000000 5 C 4.535935 3.822361 2.421613 1.390591 0.000000 6 C 5.353780 4.294204 2.801179 2.413287 1.390881 7 C 5.101506 3.762641 2.425753 2.787297 2.409952 8 C 3.920345 2.471880 1.403910 2.413332 2.777884 9 H 4.173968 2.629699 2.144795 3.388875 3.859528 10 H 6.039290 4.614225 3.405221 3.870526 3.392844 11 H 6.416763 5.377534 3.884722 3.394577 2.149478 12 H 5.173840 4.700589 3.399822 2.143175 1.083223 13 H 2.807801 2.799615 2.153179 1.078341 2.140455 14 O 2.350367 1.220534 2.360383 3.648149 4.781901 15 C 1.523503 2.516327 3.453900 3.764435 5.059709 16 C 2.520050 3.305871 4.452542 5.007720 6.279681 17 C 3.808249 4.528693 5.494266 5.925996 7.085719 18 C 4.323488 5.059981 5.725506 5.861751 6.875566 19 C 3.827910 4.586251 4.993457 4.846914 5.787929 20 C 2.551562 3.382206 3.813999 3.665406 4.764171 21 H 2.763147 3.490323 3.569697 3.042579 4.032737 22 H 4.695161 5.398231 5.576070 5.198722 5.944600 23 H 5.406860 6.105313 6.713034 6.810320 7.737493 24 H 4.665554 5.311062 6.360932 6.910093 8.070052 25 H 2.704904 3.351498 4.701860 5.474042 6.785913 26 O 1.424441 2.446900 3.004637 2.897583 4.203666 27 H 1.953597 3.278992 3.945825 3.757032 5.018499 28 H 1.092685 2.091603 3.465866 4.113635 5.494322 6 7 8 9 10 6 C 0.000000 7 C 1.394464 0.000000 8 C 2.407052 1.385611 0.000000 9 H 3.391231 2.147053 1.081697 0.000000 10 H 2.152861 1.083231 2.142437 2.474158 0.000000 11 H 1.083543 2.152522 3.389019 4.287784 2.481493 12 H 2.148939 3.392969 3.861101 4.942736 4.289895 13 H 3.386834 3.865462 3.394653 4.283681 4.948681 14 O 4.983454 4.141766 2.756192 2.401558 4.777619 15 C 5.909901 5.724938 4.621979 4.875623 6.647202 16 C 6.981193 6.603655 5.410337 5.417966 7.415183 17 C 7.783378 7.469342 6.381231 6.406781 8.246214 18 C 7.666753 7.571308 6.665262 6.880264 8.392199 19 C 6.712789 6.826005 6.049630 6.468738 7.730284 20 C 5.759011 5.860973 5.010153 5.486083 6.831166 21 H 5.177190 5.507830 4.831243 5.492801 6.535868 22 H 6.913312 7.206785 6.605591 7.134735 8.112197 23 H 8.498551 8.428969 7.587639 7.790021 9.209405 24 H 8.687611 8.267617 7.141337 7.035892 8.973921 25 H 7.382807 6.839923 5.543060 5.366396 7.582357 26 O 5.258528 5.323200 4.368823 4.870417 6.345931 27 H 6.147917 6.270784 5.318717 5.792912 7.300901 28 H 6.221363 5.821464 4.544431 4.583317 6.682799 11 12 13 14 15 11 H 0.000000 12 H 2.477120 0.000000 13 H 4.279875 2.458931 0.000000 14 O 6.041436 5.743852 4.006837 0.000000 15 C 6.930245 5.605756 3.355508 3.153368 0.000000 16 C 8.008013 6.897090 4.716375 3.467587 1.396846 17 C 8.749009 7.621429 5.613680 4.684873 2.422068 18 C 8.546361 7.250414 5.466091 5.470042 2.800296 19 C 7.553125 6.039492 4.348286 5.280038 2.419052 20 C 6.676203 5.092789 3.104510 4.234599 1.395787 21 H 6.036852 4.204604 2.314837 4.545650 2.151707 22 H 7.645590 6.024197 4.663457 6.183870 3.397321 23 H 9.323951 8.059414 6.425332 6.470861 3.883685 24 H 9.655419 8.649547 6.649118 5.260740 3.400439 25 H 8.440826 7.496138 5.271424 3.176842 2.150258 26 O 6.249709 4.612736 2.203351 3.470409 2.471189 27 H 7.113036 5.303726 2.922632 4.204429 2.633708 28 H 7.296410 6.169612 3.818398 2.387551 2.132581 16 17 18 19 20 16 C 0.000000 17 C 1.391020 0.000000 18 C 2.411068 1.392117 0.000000 19 C 2.777047 2.406492 1.391972 0.000000 20 C 2.405814 2.781818 2.414047 1.391578 0.000000 21 H 3.389960 3.863834 3.390673 2.143212 1.082080 22 H 3.860532 3.390174 2.150132 1.083508 2.145247 23 H 3.393944 2.151652 1.083392 2.151011 3.395899 24 H 2.145937 1.083453 2.151251 3.390735 3.865238 25 H 1.083856 2.145804 3.391199 3.860841 3.389038 26 O 3.687186 4.842389 5.087731 4.287753 2.924553 27 H 3.731155 4.788365 4.999533 4.239753 3.000835 28 H 2.597224 3.973720 4.766017 4.528192 3.387419 21 22 23 24 25 21 H 0.000000 22 H 2.461444 0.000000 23 H 4.284138 2.479283 0.000000 24 H 4.947245 4.288922 2.481791 0.000000 25 H 4.287904 4.944308 4.286620 2.466142 0.000000 26 O 2.641742 4.938087 6.143080 5.778594 3.990328 27 H 2.790408 4.866309 6.014803 5.699438 4.063214 28 H 3.746484 5.479266 5.826832 4.648266 2.359847 26 27 28 26 O 0.000000 27 H 0.965805 0.000000 28 H 2.067999 2.327435 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 0.689486 1.033362 -1.091198 2 6 0 -0.496117 1.324481 -0.143146 3 6 0 -1.667717 0.410836 0.025335 4 6 0 -1.851714 -0.778400 -0.692256 5 6 0 -2.964965 -1.576983 -0.454176 6 6 0 -3.909394 -1.201761 0.495461 7 6 0 -3.738636 -0.018506 1.213292 8 6 0 -2.629262 0.778232 0.980015 9 1 0 -2.486376 1.695591 1.535085 10 1 0 -4.470782 0.278602 1.954290 11 1 0 -4.776143 -1.826386 0.676171 12 1 0 -3.095399 -2.493356 -1.016866 13 1 0 -1.137364 -1.069148 -1.445906 14 8 0 -0.407866 2.344140 0.521844 15 6 0 1.759722 0.231175 -0.361710 16 6 0 2.744158 0.907649 0.362477 17 6 0 3.725665 0.204029 1.052767 18 6 0 3.739369 -1.187639 1.020181 19 6 0 2.767137 -1.868433 0.292946 20 6 0 1.780864 -1.164145 -0.390965 21 1 0 1.034197 -1.704936 -0.957472 22 1 0 2.774634 -2.951334 0.257467 23 1 0 4.506144 -1.737890 1.552175 24 1 0 4.484385 0.743193 1.607310 25 1 0 2.746202 1.991337 0.381456 26 8 0 0.237160 0.427167 -2.298244 27 1 0 0.998712 0.315613 -2.881661 28 1 0 1.095851 2.024887 -1.304987 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9845413 0.3282863 0.3063618 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1006.7647477557 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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= 504 RedAO= T EigKep= 1.16D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632224/Gau-9355.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999908 0.013187 0.000800 -0.002908 Ang= 1.55 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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= 13790208. Iteration 1 A*A^-1 deviation from unit magnitude is 1.21D-14 for 172. Iteration 1 A*A^-1 deviation from orthogonality is 6.00D-15 for 985 155. Iteration 1 A^-1*A deviation from unit magnitude is 1.25D-14 for 172. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 1669 162. Error on total polarization charges = 0.01770 SCF Done: E(RB3LYP) = -691.367686244 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0041 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 0.000537764 -0.000959485 -0.000208938 2 6 0.000044930 0.000368916 0.000426157 3 6 -0.000354912 -0.000060119 0.000152634 4 6 -0.000192546 -0.000042338 -0.000171657 5 6 0.000160836 0.000050065 0.000093122 6 6 -0.000021348 -0.000001496 -0.000122861 7 6 -0.000008896 0.000000753 0.000017968 8 6 -0.000026820 -0.000046668 -0.000108541 9 1 -0.000011097 -0.000023100 -0.000014506 10 1 0.000033330 0.000002789 0.000005356 11 1 -0.000019010 -0.000002899 0.000003795 12 1 0.000014699 0.000026590 0.000047870 13 1 0.000125810 0.000062858 0.000194417 14 8 0.000208639 0.000111405 -0.000011456 15 6 -0.000189560 0.000193576 0.000059583 16 6 -0.000059115 0.000174630 0.000050934 17 6 0.000064089 -0.000216262 0.000064853 18 6 0.000214155 0.000101862 -0.000027379 19 6 -0.000169039 0.000162818 -0.000078681 20 6 0.000149150 -0.000217086 -0.000029132 21 1 0.000036810 -0.000095497 0.000019471 22 1 0.000007461 0.000010685 0.000010346 23 1 -0.000023728 -0.000010223 0.000012815 24 1 -0.000004533 0.000003478 -0.000010264 25 1 -0.000004941 -0.000018894 0.000058901 26 8 -0.000253335 0.000594830 -0.000111395 27 1 -0.000171975 -0.000124365 0.000006901 28 1 -0.000086816 -0.000046824 -0.000330313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000959485 RMS 0.000187360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000764884 RMS 0.000168868 Search for a local minimum. Step number 11 out of a maximum of 152 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 7 8 9 10 11 DE= -6.16D-05 DEPred=-3.02D-05 R= 2.04D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-01 DXNew= 6.5522D-01 5.1618D-01 Trust test= 2.04D+00 RLast= 1.72D-01 DXMaxT set to 5.16D-01 ITU= 1 1 1 1 1 -1 0 -1 0 0 0 Eigenvalues --- 0.00045 0.00451 0.01241 0.01394 0.01549 Eigenvalues --- 0.01818 0.02116 0.02157 0.02164 0.02174 Eigenvalues --- 0.02180 0.02187 0.02191 0.02191 0.02195 Eigenvalues --- 0.02196 0.02197 0.02202 0.02204 0.02220 Eigenvalues --- 0.02236 0.02379 0.03507 0.06316 0.06808 Eigenvalues --- 0.08463 0.15899 0.15975 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16003 0.16006 0.16020 Eigenvalues --- 0.16047 0.16619 0.19088 0.21780 0.21997 Eigenvalues --- 0.22007 0.22059 0.22204 0.23372 0.23700 Eigenvalues --- 0.25059 0.26456 0.27326 0.29378 0.32814 Eigenvalues --- 0.34142 0.35377 0.35552 0.35557 0.35572 Eigenvalues --- 0.35573 0.35584 0.35614 0.35628 0.35761 Eigenvalues --- 0.35985 0.36587 0.41174 0.41938 0.42457 Eigenvalues --- 0.42574 0.42693 0.45829 0.46222 0.46505 Eigenvalues --- 0.46711 0.46855 0.47046 0.47106 0.47720 Eigenvalues --- 0.54214 0.84030 0.96817 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 RFO step: Lambda=-1.32710989D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.25996 -0.25575 -1.01488 -0.02157 0.03224 Iteration 1 RMS(Cart)= 0.10115310 RMS(Int)= 0.00294216 Iteration 2 RMS(Cart)= 0.00509472 RMS(Int)= 0.00001154 Iteration 3 RMS(Cart)= 0.00001128 RMS(Int)= 0.00000973 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000973 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92096 0.00047 0.00062 0.00087 0.00149 2.92245 R2 2.87900 0.00004 -0.00423 0.00298 -0.00125 2.87776 R3 2.69180 -0.00043 0.00017 -0.00124 -0.00107 2.69073 R4 2.06488 0.00017 -0.00038 0.00054 0.00016 2.06504 R5 2.82562 -0.00020 0.00465 -0.00241 0.00224 2.82786 R6 2.30647 -0.00021 -0.00119 0.00006 -0.00113 2.30535 R7 2.64769 0.00010 -0.00232 0.00092 -0.00140 2.64629 R8 2.65301 -0.00009 0.00042 -0.00046 -0.00004 2.65297 R9 2.62784 0.00016 -0.00123 0.00075 -0.00048 2.62736 R10 2.03777 -0.00018 0.00138 -0.00101 0.00038 2.03815 R11 2.62838 -0.00013 0.00080 -0.00057 0.00022 2.62861 R12 2.04699 0.00000 0.00022 -0.00007 0.00014 2.04714 R13 2.63516 -0.00003 0.00042 -0.00031 0.00011 2.63526 R14 2.04760 -0.00001 -0.00011 -0.00001 -0.00011 2.04749 R15 2.61843 0.00002 0.00038 0.00006 0.00045 2.61887 R16 2.04701 0.00000 0.00011 -0.00004 0.00007 2.04708 R17 2.04411 0.00001 -0.00018 -0.00003 -0.00021 2.04390 R18 2.63966 -0.00007 0.00211 -0.00040 0.00171 2.64137 R19 2.63765 -0.00006 -0.00320 0.00090 -0.00230 2.63535 R20 2.62865 -0.00012 -0.00164 0.00006 -0.00158 2.62707 R21 2.04819 0.00003 -0.00065 0.00035 -0.00031 2.04788 R22 2.63072 0.00017 0.00164 -0.00013 0.00152 2.63223 R23 2.04743 0.00001 -0.00003 0.00005 0.00002 2.04745 R24 2.63045 -0.00012 -0.00167 0.00004 -0.00163 2.62881 R25 2.04731 -0.00000 -0.00005 0.00000 -0.00005 2.04727 R26 2.62970 0.00014 0.00159 0.00003 0.00162 2.63132 R27 2.04753 0.00001 0.00005 0.00001 0.00006 2.04760 R28 2.04483 0.00005 0.00041 -0.00046 -0.00006 2.04478 R29 1.82511 0.00001 -0.00037 0.00020 -0.00018 1.82493 A1 1.92230 -0.00050 0.00270 -0.00198 0.00074 1.92304 A2 1.93513 0.00076 -0.01199 0.00359 -0.00840 1.92672 A3 1.80735 0.00008 -0.00390 0.00265 -0.00127 1.80608 A4 1.98749 -0.00046 0.00444 -0.00078 0.00363 1.99112 A5 1.88623 0.00023 0.00772 -0.00249 0.00521 1.89144 A6 1.91608 -0.00008 0.00086 -0.00084 -0.00007 1.91602 A7 2.15920 0.00072 -0.00771 0.00170 -0.00600 2.15320 A8 2.02201 -0.00024 0.00402 -0.00084 0.00319 2.02520 A9 2.10103 -0.00049 0.00370 -0.00097 0.00274 2.10377 A10 2.16981 0.00032 -0.00283 0.00017 -0.00267 2.16713 A11 2.04134 -0.00028 0.00052 0.00066 0.00117 2.04251 A12 2.07197 -0.00005 0.00227 -0.00082 0.00144 2.07342 A13 2.10005 -0.00000 -0.00119 0.00069 -0.00050 2.09955 A14 2.09418 0.00016 -0.00368 0.00200 -0.00168 2.09249 A15 2.08880 -0.00016 0.00492 -0.00273 0.00220 2.09100 A16 2.10083 -0.00003 0.00107 -0.00084 0.00022 2.10105 A17 2.08666 0.00007 -0.00252 0.00163 -0.00089 2.08576 A18 2.09569 -0.00003 0.00145 -0.00079 0.00067 2.09636 A19 2.09120 0.00004 -0.00076 0.00056 -0.00020 2.09100 A20 2.09614 -0.00001 -0.00068 0.00010 -0.00058 2.09557 A21 2.09584 -0.00003 0.00144 -0.00066 0.00078 2.09662 A22 2.09358 0.00001 0.00023 0.00002 0.00024 2.09382 A23 2.09683 -0.00004 0.00191 -0.00105 0.00086 2.09769 A24 2.09278 0.00003 -0.00214 0.00104 -0.00111 2.09167 A25 2.10874 0.00004 -0.00159 0.00039 -0.00120 2.10753 A26 2.07192 -0.00004 0.00273 -0.00096 0.00177 2.07369 A27 2.10252 0.00000 -0.00115 0.00058 -0.00057 2.10195 A28 2.08097 0.00042 -0.00278 0.00130 -0.00149 2.07948 A29 2.12583 -0.00053 0.00218 -0.00089 0.00129 2.12712 A30 2.07638 0.00011 0.00060 -0.00041 0.00019 2.07657 A31 2.10550 -0.00011 -0.00048 0.00009 -0.00039 2.10512 A32 2.08819 0.00004 -0.00018 0.00001 -0.00017 2.08802 A33 2.08947 0.00007 0.00065 -0.00010 0.00056 2.09003 A34 2.09555 0.00007 0.00029 0.00021 0.00050 2.09605 A35 2.09024 -0.00003 -0.00041 0.00012 -0.00029 2.08995 A36 2.09736 -0.00004 0.00011 -0.00033 -0.00022 2.09714 A37 2.08781 0.00001 -0.00076 0.00012 -0.00064 2.08717 A38 2.09810 -0.00003 0.00093 -0.00050 0.00043 2.09853 A39 2.09726 0.00002 -0.00017 0.00038 0.00021 2.09746 A40 2.09932 -0.00008 0.00080 -0.00041 0.00039 2.09972 A41 2.09565 0.00004 0.00031 0.00003 0.00034 2.09599 A42 2.08821 0.00004 -0.00111 0.00038 -0.00073 2.08748 A43 2.10177 -0.00001 -0.00048 0.00039 -0.00009 2.10168 A44 2.09454 -0.00009 -0.00033 -0.00025 -0.00058 2.09396 A45 2.08681 0.00010 0.00081 -0.00016 0.00064 2.08745 A46 1.88667 -0.00025 0.00503 -0.00320 0.00184 1.88850 D1 -1.54985 0.00025 0.03598 -0.00008 0.03589 -1.51395 D2 1.54484 0.00022 0.03693 -0.00259 0.03433 1.57917 D3 0.66600 -0.00015 0.03485 0.00009 0.03493 0.70093 D4 -2.52250 -0.00019 0.03580 -0.00242 0.03337 -2.48914 D5 2.71993 0.00017 0.02792 0.00228 0.03022 2.75015 D6 -0.46857 0.00013 0.02887 -0.00023 0.02866 -0.43992 D7 -1.52591 0.00022 0.12682 0.00056 0.12736 -1.39855 D8 1.61005 0.00022 0.12660 0.00094 0.12753 1.73758 D9 2.57098 -0.00005 0.13723 -0.00205 0.13521 2.70619 D10 -0.57625 -0.00006 0.13701 -0.00166 0.13538 -0.44087 D11 0.43712 0.00019 0.12767 0.00136 0.12902 0.56613 D12 -2.71012 0.00018 0.12745 0.00175 0.12919 -2.58093 D13 3.07876 0.00020 -0.01167 -0.00576 -0.01742 3.06134 D14 -1.02496 -0.00021 -0.01427 -0.00612 -0.02040 -1.04536 D15 1.09238 -0.00028 -0.00067 -0.01050 -0.01116 1.08122 D16 -0.04815 0.00008 0.01009 0.00198 0.01206 -0.03609 D17 3.08128 0.00007 0.00521 0.00200 0.00721 3.08848 D18 -3.14081 0.00011 0.00911 0.00459 0.01370 -3.12712 D19 -0.01138 0.00010 0.00422 0.00461 0.00884 -0.00254 D20 3.12478 -0.00002 0.00029 -0.00158 -0.00128 3.12350 D21 -0.03617 -0.00000 0.00337 -0.00349 -0.00013 -0.03630 D22 -0.00445 -0.00001 0.00526 -0.00161 0.00366 -0.00079 D23 3.11778 0.00001 0.00833 -0.00352 0.00481 3.12259 D24 -3.12761 0.00001 0.00147 0.00036 0.00184 -3.12578 D25 0.00981 0.00001 0.00007 0.00174 0.00182 0.01163 D26 0.00252 0.00000 -0.00316 0.00039 -0.00278 -0.00025 D27 3.13995 0.00001 -0.00455 0.00177 -0.00279 3.13716 D28 0.00351 0.00001 -0.00332 0.00141 -0.00191 0.00161 D29 3.14048 0.00002 -0.00406 0.00203 -0.00203 3.13846 D30 -3.11878 -0.00001 -0.00628 0.00327 -0.00302 -3.12179 D31 0.01819 -0.00000 -0.00702 0.00388 -0.00314 0.01506 D32 -0.00056 -0.00000 -0.00084 0.00004 -0.00080 -0.00136 D33 3.13963 0.00000 -0.00196 0.00103 -0.00093 3.13870 D34 -3.13751 -0.00001 -0.00008 -0.00059 -0.00067 -3.13818 D35 0.00269 -0.00001 -0.00121 0.00040 -0.00080 0.00188 D36 -0.00138 -0.00001 0.00294 -0.00126 0.00169 0.00031 D37 -3.14130 -0.00000 0.00509 -0.00204 0.00305 -3.13825 D38 -3.14157 -0.00001 0.00407 -0.00225 0.00182 -3.13975 D39 0.00169 -0.00001 0.00621 -0.00303 0.00318 0.00487 D40 0.00037 0.00001 -0.00091 0.00104 0.00012 0.00050 D41 -3.13698 -0.00000 0.00050 -0.00036 0.00014 -3.13685 D42 3.14030 0.00000 -0.00306 0.00182 -0.00123 3.13907 D43 0.00294 -0.00000 -0.00164 0.00042 -0.00122 0.00172 D44 3.12792 -0.00000 -0.00363 0.00189 -0.00174 3.12618 D45 -0.02009 0.00002 -0.00459 0.00288 -0.00171 -0.02181 D46 -0.00820 0.00001 -0.00342 0.00151 -0.00191 -0.01010 D47 3.12698 0.00003 -0.00438 0.00250 -0.00188 3.12510 D48 -3.13441 -0.00001 0.00252 -0.00181 0.00071 -3.13370 D49 0.01982 0.00000 0.00271 -0.00032 0.00239 0.02221 D50 0.00156 -0.00001 0.00229 -0.00142 0.00087 0.00243 D51 -3.12740 -0.00000 0.00248 0.00007 0.00255 -3.12484 D52 0.00700 -0.00000 0.00227 -0.00092 0.00135 0.00835 D53 3.13813 0.00000 0.00160 -0.00052 0.00107 3.13921 D54 -3.12817 -0.00002 0.00323 -0.00191 0.00132 -3.12684 D55 0.00297 -0.00002 0.00256 -0.00151 0.00105 0.00402 D56 0.00092 -0.00000 0.00005 0.00022 0.00027 0.00119 D57 3.13532 0.00000 -0.00174 0.00085 -0.00089 3.13442 D58 -3.13017 -0.00001 0.00073 -0.00018 0.00054 -3.12963 D59 0.00423 0.00000 -0.00106 0.00045 -0.00062 0.00361 D60 -0.00753 -0.00000 -0.00117 -0.00013 -0.00131 -0.00883 D61 3.13485 0.00001 -0.00265 0.00059 -0.00206 3.13279 D62 3.14125 -0.00001 0.00061 -0.00076 -0.00014 3.14111 D63 0.00044 0.00000 -0.00086 -0.00004 -0.00089 -0.00045 D64 0.00629 0.00001 -0.00001 0.00074 0.00073 0.00703 D65 3.13530 -0.00000 -0.00021 -0.00074 -0.00095 3.13435 D66 -3.13608 0.00000 0.00145 0.00003 0.00148 -3.13460 D67 -0.00707 -0.00001 0.00126 -0.00146 -0.00020 -0.00727 Item Value Threshold Converged? Maximum Force 0.000765 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.469606 0.001800 NO RMS Displacement 0.102136 0.001200 NO Predicted change in Energy=-6.742866D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.116851 -0.479040 -0.236339 2 6 0 -0.011832 -0.606525 1.301309 3 6 0 1.179643 -0.153676 2.085301 4 6 0 2.336088 0.391542 1.514013 5 6 0 3.388911 0.806289 2.321841 6 6 0 3.305594 0.682427 3.704806 7 6 0 2.158757 0.140611 4.284367 8 6 0 1.106920 -0.272683 3.482247 9 1 0 0.212158 -0.689911 3.923998 10 1 0 2.085990 0.044136 5.360875 11 1 0 4.130184 1.004811 4.329350 12 1 0 4.278735 1.223556 1.866171 13 1 0 2.417971 0.474922 0.441823 14 8 0 -0.992194 -1.058753 1.869312 15 6 0 -0.666675 0.890033 -0.613684 16 6 0 -2.044321 1.114366 -0.539677 17 6 0 -2.577298 2.357875 -0.859424 18 6 0 -1.739313 3.392873 -1.267814 19 6 0 -0.368420 3.173064 -1.354514 20 6 0 0.166083 1.930123 -1.025448 21 1 0 1.233315 1.769618 -1.103454 22 1 0 0.290100 3.969961 -1.679120 23 1 0 -2.152888 4.360886 -1.523923 24 1 0 -3.647532 2.515584 -0.799296 25 1 0 -2.702800 0.309099 -0.235800 26 8 0 1.130887 -0.792413 -0.846557 27 1 0 1.011160 -0.774213 -1.804646 28 1 0 -0.859667 -1.234352 -0.504438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546494 0.000000 3 C 2.678949 1.496438 0.000000 4 C 3.136647 2.560100 1.400357 0.000000 5 C 4.526226 3.821332 2.420403 1.390337 0.000000 6 C 5.347406 4.294591 2.800274 2.413323 1.390998 7 C 5.098935 3.764081 2.425111 2.787341 2.409961 8 C 3.920214 2.473771 1.403890 2.413709 2.778166 9 H 4.178650 2.633557 2.145783 3.389491 3.859700 10 H 6.037799 4.615657 3.404406 3.870605 3.393259 11 H 6.409729 5.377893 3.883754 3.394259 2.149183 12 H 5.161449 4.698642 3.398406 2.142461 1.083298 13 H 2.792001 2.795029 2.151654 1.078541 2.141727 14 O 2.352883 1.219937 2.362771 3.647883 4.783016 15 C 1.522844 2.517082 3.432599 3.713782 5.007205 16 C 2.519146 3.237547 4.346536 4.891636 6.148431 17 C 3.806588 4.476388 5.393875 5.800089 6.937111 18 C 4.322965 5.057645 5.686975 5.775417 6.773088 19 C 3.827723 4.633125 5.029515 4.824902 5.764959 20 C 2.550845 3.446743 3.878954 3.677638 4.780582 21 H 2.762481 3.602685 3.724259 3.156951 4.160198 22 H 4.694767 5.469767 5.653896 5.214140 5.968178 23 H 5.406311 6.102559 6.671845 6.718307 7.624736 24 H 4.663732 5.232439 6.224746 6.757711 7.885095 25 H 2.703386 3.231468 4.546981 5.334702 6.625532 26 O 1.423874 2.440018 3.001025 2.902852 4.206336 27 H 1.954258 3.274384 3.942732 3.758712 5.017926 28 H 1.092772 2.091343 3.468918 4.114673 5.495679 6 7 8 9 10 6 C 0.000000 7 C 1.394521 0.000000 8 C 2.407475 1.385847 0.000000 9 H 3.391269 2.146831 1.081584 0.000000 10 H 2.153465 1.083269 2.142008 2.472789 0.000000 11 H 1.083483 2.152995 3.389646 4.288044 2.483077 12 H 2.149512 3.393339 3.861456 4.942981 4.290934 13 H 3.387918 3.865760 3.394399 4.283456 4.949026 14 O 4.987156 4.147222 2.761474 2.410029 4.783575 15 C 5.871233 5.703999 4.612395 4.884581 6.632349 16 C 6.842791 6.471898 5.294345 5.317096 7.281578 17 C 7.632020 7.335193 6.272431 6.320695 8.111212 18 C 7.584494 7.523222 6.640814 6.887109 8.353831 19 C 6.730406 6.883268 6.119155 6.566760 7.804535 20 C 5.812794 5.947036 5.104590 5.600332 6.930232 21 H 5.347494 5.704272 5.021516 5.689229 6.744768 22 H 6.991977 7.329323 6.731042 7.288033 8.258260 23 H 8.406288 8.374797 7.560293 7.796399 9.165307 24 H 8.484890 8.074473 6.979316 6.890712 8.770920 25 H 7.195037 6.640410 5.355026 5.176768 7.370583 26 O 5.255417 5.315395 4.359958 4.859297 6.335948 27 H 6.143312 6.263382 5.311491 5.784711 7.291752 28 H 6.224241 5.825295 4.548179 4.588712 6.686802 11 12 13 14 15 11 H 0.000000 12 H 2.477330 0.000000 13 H 4.280808 2.460013 0.000000 14 O 6.045563 5.743835 4.002388 0.000000 15 C 6.888876 5.542383 3.286556 3.173168 0.000000 16 C 7.864091 6.766171 4.613489 3.410667 1.397752 17 C 8.587460 7.464633 5.494676 4.651011 2.421865 18 C 8.454707 7.123532 5.359133 5.496973 2.800473 19 C 7.566047 5.980757 4.274433 5.356344 2.418681 20 C 6.726378 5.076870 3.056386 4.319100 1.394569 21 H 6.204203 4.288525 2.338275 4.667967 2.150234 22 H 7.722699 6.001754 4.608854 6.286781 3.396547 23 H 9.219600 7.918418 6.313289 6.498749 3.883836 24 H 9.438130 8.461664 6.518819 5.191163 3.400349 25 H 8.247077 7.348221 5.168072 3.037876 2.150834 26 O 6.246263 4.618655 2.218704 3.457507 2.473071 27 H 7.107682 5.305001 2.930201 4.194325 2.646362 28 H 7.299176 6.169626 3.815749 2.383923 2.135929 16 17 18 19 20 16 C 0.000000 17 C 1.390185 0.000000 18 C 2.411391 1.392919 0.000000 19 C 2.776839 2.405990 1.391107 0.000000 20 C 2.405684 2.781488 2.414314 1.392437 0.000000 21 H 3.389704 3.863465 3.390941 2.144352 1.082049 22 H 3.860346 3.390087 2.149586 1.083542 2.145602 23 H 3.394174 2.152611 1.083367 2.150336 3.396279 24 H 2.145017 1.083461 2.151847 3.390150 3.864915 25 H 1.083694 2.145260 3.391610 3.860459 3.388474 26 O 3.716440 4.865708 5.092359 4.269772 2.893968 27 H 3.808259 4.855970 5.021742 4.205574 2.938492 28 H 2.630803 3.997544 4.771554 4.515448 3.367123 21 22 23 24 25 21 H 0.000000 22 H 2.462225 0.000000 23 H 4.284603 2.478930 0.000000 24 H 4.946882 4.288851 2.482778 0.000000 25 H 4.287067 4.943939 4.287032 2.465486 0.000000 26 O 2.576915 4.907167 6.148047 5.811915 4.035283 27 H 2.648037 4.800299 6.038149 5.791105 4.174727 28 H 3.709883 5.457721 5.832534 4.682003 2.418997 26 27 28 26 O 0.000000 27 H 0.965713 0.000000 28 H 2.067525 2.324277 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 0.685599 1.026773 -1.126186 2 6 0 -0.509122 1.339159 -0.195218 3 6 0 -1.658983 0.403794 0.010299 4 6 0 -1.798413 -0.826679 -0.643531 5 6 0 -2.890983 -1.643607 -0.375288 6 6 0 -3.857363 -1.246871 0.543181 7 6 0 -3.728669 -0.023396 1.199867 8 6 0 -2.640269 0.792843 0.935841 9 1 0 -2.530679 1.741277 1.444059 10 1 0 -4.475976 0.290309 1.918611 11 1 0 -4.708126 -1.886292 0.746356 12 1 0 -2.987634 -2.591573 -0.890608 13 1 0 -1.064185 -1.135089 -1.370885 14 8 0 -0.446794 2.389746 0.421732 15 6 0 1.748440 0.239963 -0.370969 16 6 0 2.631921 0.922827 0.469784 17 6 0 3.602036 0.232871 1.187734 18 6 0 3.708423 -1.150703 1.066793 19 6 0 2.839633 -1.835223 0.223102 20 6 0 1.862163 -1.144950 -0.488907 21 1 0 1.196751 -1.687924 -1.147112 22 1 0 2.920405 -2.910486 0.116578 23 1 0 4.467875 -1.689914 1.620118 24 1 0 4.281041 0.776598 1.833646 25 1 0 2.563012 2.000761 0.557549 26 8 0 0.232998 0.394845 -2.319181 27 1 0 0.991146 0.280566 -2.906337 28 1 0 1.090257 2.014234 -1.361398 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9604830 0.3330600 0.3104848 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1007.8069064338 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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= 504 RedAO= T EigKep= 1.14D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632224/Gau-9355.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999950 0.006820 0.002974 -0.006629 Ang= 1.14 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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= 13854603. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 503. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 2141 1045. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2131. Iteration 1 A^-1*A deviation from orthogonality is 4.90D-15 for 2093 2079. Error on total polarization charges = 0.01777 SCF Done: E(RB3LYP) = -691.367766745 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0041 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 0.001516247 -0.001916240 0.000465892 2 6 0.000710367 0.001008701 0.000296759 3 6 -0.001657957 -0.000393857 0.000223931 4 6 -0.000308947 -0.000102652 -0.000437301 5 6 0.000420957 0.000164644 -0.000096420 6 6 -0.000108559 -0.000081700 -0.000260876 7 6 -0.000158356 0.000004914 0.000088176 8 6 0.000381694 0.000038415 -0.000277738 9 1 -0.000129679 -0.000098359 -0.000094822 10 1 0.000181764 -0.000023851 -0.000004495 11 1 -0.000055570 0.000031941 0.000080362 12 1 0.000008236 0.000075147 0.000179700 13 1 0.000356479 0.000120173 0.000412427 14 8 0.000049590 -0.000060886 0.000413735 15 6 -0.000755896 0.000562652 0.000176442 16 6 0.000227722 0.000095579 -0.000104754 17 6 0.000053384 -0.000016231 -0.000065047 18 6 0.000039020 -0.000021042 -0.000020814 19 6 0.000062117 0.000076643 -0.000102396 20 6 0.000158005 0.000025848 -0.000180519 21 1 0.000119290 -0.000048105 0.000105988 22 1 -0.000005559 0.000018409 0.000029399 23 1 -0.000065491 -0.000010442 0.000049391 24 1 -0.000010912 0.000021883 -0.000010704 25 1 -0.000075847 -0.000048920 0.000195670 26 8 -0.000491960 0.000674098 -0.000341601 27 1 -0.000233375 -0.000283185 -0.000135043 28 1 -0.000226764 0.000186421 -0.000585342 ------------------------------------------------------------------- Cartesian Forces: Max 0.001916240 RMS 0.000419332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001201741 RMS 0.000267755 Search for a local minimum. Step number 12 out of a maximum of 152 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 10 11 12 DE= -8.05D-05 DEPred=-6.74D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.33D-01 DXNew= 8.6810D-01 9.9802D-01 Trust test= 1.19D+00 RLast= 3.33D-01 DXMaxT set to 8.68D-01 ITU= 1 1 1 1 1 1 -1 0 -1 0 0 0 Eigenvalues --- 0.00020 0.00439 0.01241 0.01543 0.01662 Eigenvalues --- 0.01837 0.02117 0.02161 0.02167 0.02173 Eigenvalues --- 0.02182 0.02188 0.02191 0.02191 0.02195 Eigenvalues --- 0.02197 0.02200 0.02204 0.02204 0.02221 Eigenvalues --- 0.02308 0.02602 0.03524 0.06396 0.06801 Eigenvalues --- 0.08699 0.15911 0.15992 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16004 0.16009 0.16046 Eigenvalues --- 0.16176 0.16637 0.19137 0.21798 0.21996 Eigenvalues --- 0.22017 0.22094 0.22393 0.23467 0.23717 Eigenvalues --- 0.25141 0.26359 0.27580 0.29443 0.33567 Eigenvalues --- 0.34161 0.35387 0.35556 0.35569 0.35573 Eigenvalues --- 0.35579 0.35586 0.35614 0.35630 0.35802 Eigenvalues --- 0.35982 0.38828 0.41224 0.42098 0.42456 Eigenvalues --- 0.42685 0.43287 0.45841 0.46338 0.46666 Eigenvalues --- 0.46847 0.47002 0.47102 0.47566 0.48193 Eigenvalues --- 0.54269 0.91030 0.97296 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 RFO step: Lambda=-1.57172545D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.11144 2.34245 -0.36322 -0.98119 -0.21404 RFO-DIIS coefs: 0.10455 Iteration 1 RMS(Cart)= 0.02543498 RMS(Int)= 0.00020777 Iteration 2 RMS(Cart)= 0.00034449 RMS(Int)= 0.00001919 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001919 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92245 0.00044 -0.00038 0.00125 0.00086 2.92331 R2 2.87776 0.00067 -0.00365 0.00199 -0.00166 2.87610 R3 2.69073 -0.00052 0.00109 -0.00112 -0.00003 2.69070 R4 2.06504 0.00017 -0.00044 0.00050 0.00006 2.06510 R5 2.82786 -0.00103 0.00405 -0.00198 0.00207 2.82993 R6 2.30535 0.00018 -0.00047 -0.00009 -0.00056 2.30479 R7 2.64629 0.00048 -0.00110 0.00041 -0.00069 2.64560 R8 2.65297 -0.00030 0.00059 -0.00039 0.00020 2.65317 R9 2.62736 0.00030 -0.00093 0.00065 -0.00029 2.62707 R10 2.03815 -0.00037 0.00099 -0.00075 0.00024 2.03839 R11 2.62861 -0.00016 0.00068 -0.00060 0.00007 2.62868 R12 2.04714 -0.00004 0.00011 -0.00001 0.00010 2.04724 R13 2.63526 -0.00009 0.00020 -0.00011 0.00009 2.63535 R14 2.04749 0.00001 -0.00000 -0.00006 -0.00007 2.04742 R15 2.61887 -0.00004 0.00008 0.00012 0.00020 2.61907 R16 2.04708 -0.00001 0.00005 -0.00002 0.00004 2.04712 R17 2.04390 0.00011 -0.00004 -0.00010 -0.00014 2.04375 R18 2.64137 -0.00019 0.00098 -0.00038 0.00060 2.64197 R19 2.63535 0.00023 -0.00158 0.00059 -0.00100 2.63436 R20 2.62707 0.00002 -0.00048 -0.00005 -0.00053 2.62654 R21 2.04788 0.00014 -0.00043 0.00018 -0.00025 2.04763 R22 2.63223 0.00002 0.00049 0.00005 0.00054 2.63277 R23 2.04745 0.00001 -0.00005 0.00005 0.00000 2.04745 R24 2.62881 0.00003 -0.00046 -0.00011 -0.00057 2.62824 R25 2.04727 0.00000 -0.00001 -0.00001 -0.00002 2.04725 R26 2.63132 0.00004 0.00037 0.00015 0.00052 2.63184 R27 2.04760 0.00000 0.00000 0.00002 0.00003 2.04762 R28 2.04478 0.00012 0.00040 -0.00044 -0.00004 2.04473 R29 1.82493 0.00016 -0.00021 0.00005 -0.00017 1.82477 A1 1.92304 -0.00066 0.00362 -0.00304 0.00062 1.92365 A2 1.92672 0.00120 -0.00786 0.00445 -0.00342 1.92331 A3 1.80608 0.00018 -0.00319 0.00223 -0.00104 1.80504 A4 1.99112 -0.00057 0.00263 -0.00139 0.00122 1.99235 A5 1.89144 0.00011 0.00404 -0.00129 0.00271 1.89415 A6 1.91602 -0.00021 0.00068 -0.00072 -0.00021 1.91580 A7 2.15320 0.00098 -0.00330 0.00184 -0.00144 2.15175 A8 2.02520 -0.00004 0.00173 -0.00125 0.00049 2.02569 A9 2.10377 -0.00094 0.00166 -0.00077 0.00091 2.10468 A10 2.16713 0.00049 -0.00016 -0.00005 -0.00022 2.16692 A11 2.04251 -0.00032 -0.00066 0.00037 -0.00030 2.04221 A12 2.07342 -0.00016 0.00082 -0.00032 0.00048 2.07390 A13 2.09955 0.00001 -0.00069 0.00047 -0.00023 2.09932 A14 2.09249 0.00042 -0.00258 0.00143 -0.00116 2.09134 A15 2.09100 -0.00042 0.00331 -0.00192 0.00139 2.09239 A16 2.10105 -0.00016 0.00103 -0.00065 0.00037 2.10142 A17 2.08576 0.00026 -0.00198 0.00118 -0.00080 2.08497 A18 2.09636 -0.00010 0.00095 -0.00053 0.00042 2.09679 A19 2.09100 0.00015 -0.00073 0.00039 -0.00035 2.09065 A20 2.09557 0.00001 -0.00021 -0.00004 -0.00025 2.09531 A21 2.09662 -0.00016 0.00094 -0.00034 0.00060 2.09722 A22 2.09382 -0.00001 0.00005 0.00015 0.00019 2.09401 A23 2.09769 -0.00016 0.00133 -0.00075 0.00058 2.09827 A24 2.09167 0.00017 -0.00138 0.00061 -0.00077 2.09090 A25 2.10753 0.00017 -0.00044 -0.00003 -0.00047 2.10707 A26 2.07369 -0.00024 0.00139 -0.00045 0.00094 2.07463 A27 2.10195 0.00007 -0.00095 0.00048 -0.00047 2.10148 A28 2.07948 0.00046 -0.00260 0.00232 -0.00029 2.07919 A29 2.12712 -0.00054 0.00231 -0.00218 0.00013 2.12725 A30 2.07657 0.00008 0.00029 -0.00014 0.00015 2.07672 A31 2.10512 -0.00008 -0.00002 -0.00011 -0.00014 2.10498 A32 2.08802 0.00005 -0.00010 -0.00001 -0.00011 2.08792 A33 2.09003 0.00003 0.00012 0.00012 0.00024 2.09027 A34 2.09605 0.00008 -0.00016 0.00026 0.00010 2.09615 A35 2.08995 -0.00001 -0.00018 0.00007 -0.00011 2.08984 A36 2.09714 -0.00006 0.00033 -0.00033 0.00000 2.09714 A37 2.08717 0.00005 -0.00035 0.00012 -0.00023 2.08693 A38 2.09853 -0.00010 0.00069 -0.00038 0.00031 2.09883 A39 2.09746 0.00005 -0.00035 0.00027 -0.00008 2.09738 A40 2.09972 -0.00011 0.00063 -0.00042 0.00020 2.09992 A41 2.09599 0.00005 0.00002 0.00006 0.00008 2.09606 A42 2.08748 0.00007 -0.00064 0.00036 -0.00028 2.08720 A43 2.10168 -0.00000 -0.00039 0.00030 -0.00009 2.10159 A44 2.09396 -0.00006 0.00024 -0.00056 -0.00032 2.09363 A45 2.08745 0.00007 0.00017 0.00023 0.00040 2.08786 A46 1.88850 -0.00026 0.00411 -0.00342 0.00069 1.88919 D1 -1.51395 0.00028 0.00345 0.00150 0.00494 -1.50902 D2 1.57917 0.00027 0.00677 -0.00280 0.00396 1.58312 D3 0.70093 -0.00007 0.00376 0.00073 0.00446 0.70539 D4 -2.48914 -0.00007 0.00708 -0.00356 0.00348 -2.48566 D5 2.75015 0.00034 -0.00113 0.00316 0.00208 2.75223 D6 -0.43992 0.00034 0.00218 -0.00114 0.00110 -0.43882 D7 -1.39855 0.00028 0.03412 0.00145 0.03554 -1.36300 D8 1.73758 0.00031 0.03425 -0.00005 0.03418 1.77176 D9 2.70619 -0.00036 0.03963 -0.00100 0.03867 2.74487 D10 -0.44087 -0.00033 0.03976 -0.00250 0.03731 -0.40356 D11 0.56613 0.00022 0.03427 0.00184 0.03609 0.60222 D12 -2.58093 0.00025 0.03440 0.00034 0.03472 -2.54621 D13 3.06134 0.00018 0.00155 -0.00264 -0.00107 3.06027 D14 -1.04536 -0.00017 0.00216 -0.00419 -0.00205 -1.04741 D15 1.08122 -0.00058 0.00957 -0.00738 0.00218 1.08340 D16 -0.03609 0.00022 -0.00151 -0.00075 -0.00226 -0.03835 D17 3.08848 0.00025 -0.00366 -0.00082 -0.00448 3.08400 D18 -3.12712 0.00020 -0.00496 0.00375 -0.00122 -3.12834 D19 -0.00254 0.00022 -0.00712 0.00367 -0.00344 -0.00598 D20 3.12350 -0.00005 0.00158 -0.00139 0.00020 3.12370 D21 -0.03630 0.00001 0.00375 -0.00349 0.00026 -0.03604 D22 -0.00079 -0.00007 0.00378 -0.00132 0.00246 0.00167 D23 3.12259 -0.00002 0.00595 -0.00342 0.00253 3.12512 D24 -3.12578 -0.00000 0.00008 0.00052 0.00061 -3.12516 D25 0.01163 0.00003 -0.00131 0.00155 0.00024 0.01187 D26 -0.00025 0.00003 -0.00194 0.00045 -0.00149 -0.00174 D27 3.13716 0.00006 -0.00333 0.00148 -0.00186 3.13529 D28 0.00161 0.00006 -0.00271 0.00112 -0.00158 0.00003 D29 3.13846 0.00008 -0.00310 0.00122 -0.00187 3.13659 D30 -3.12179 -0.00000 -0.00479 0.00318 -0.00161 -3.12341 D31 0.01506 0.00002 -0.00518 0.00328 -0.00190 0.01315 D32 -0.00136 -0.00000 -0.00029 -0.00004 -0.00033 -0.00169 D33 3.13870 0.00000 -0.00092 0.00045 -0.00047 3.13823 D34 -3.13818 -0.00002 0.00011 -0.00014 -0.00004 -3.13821 D35 0.00188 -0.00001 -0.00052 0.00034 -0.00018 0.00171 D36 0.00031 -0.00004 0.00214 -0.00083 0.00131 0.00162 D37 -3.13825 -0.00005 0.00329 -0.00122 0.00208 -3.13617 D38 -3.13975 -0.00005 0.00277 -0.00131 0.00145 -3.13830 D39 0.00487 -0.00006 0.00392 -0.00170 0.00222 0.00709 D40 0.00050 0.00003 -0.00100 0.00062 -0.00039 0.00011 D41 -3.13685 -0.00000 0.00041 -0.00042 -0.00001 -3.13686 D42 3.13907 0.00004 -0.00216 0.00100 -0.00115 3.13792 D43 0.00172 0.00001 -0.00074 -0.00004 -0.00077 0.00095 D44 3.12618 0.00006 -0.00225 0.00011 -0.00215 3.12403 D45 -0.02181 0.00011 -0.00344 0.00040 -0.00305 -0.02486 D46 -0.01010 0.00003 -0.00239 0.00157 -0.00082 -0.01093 D47 3.12510 0.00008 -0.00359 0.00186 -0.00172 3.12337 D48 -3.13370 -0.00005 0.00178 -0.00004 0.00174 -3.13197 D49 0.02221 -0.00008 0.00070 0.00219 0.00289 0.02510 D50 0.00243 -0.00002 0.00190 -0.00153 0.00037 0.00280 D51 -3.12484 -0.00005 0.00082 0.00070 0.00152 -3.12332 D52 0.00835 -0.00002 0.00152 -0.00088 0.00064 0.00899 D53 3.13921 0.00001 0.00095 -0.00095 -0.00001 3.13920 D54 -3.12684 -0.00007 0.00272 -0.00117 0.00155 -3.12530 D55 0.00402 -0.00004 0.00214 -0.00124 0.00090 0.00491 D56 0.00119 -0.00000 -0.00013 0.00013 -0.00000 0.00118 D57 3.13442 0.00004 -0.00126 0.00037 -0.00090 3.13352 D58 -3.12963 -0.00003 0.00045 0.00020 0.00065 -3.12898 D59 0.00361 0.00001 -0.00068 0.00043 -0.00025 0.00336 D60 -0.00883 0.00001 -0.00035 -0.00010 -0.00045 -0.00928 D61 3.13279 0.00004 -0.00137 0.00025 -0.00112 3.13166 D62 3.14111 -0.00003 0.00078 -0.00033 0.00045 3.14156 D63 -0.00045 0.00000 -0.00025 0.00002 -0.00023 -0.00068 D64 0.00703 0.00000 -0.00055 0.00081 0.00026 0.00729 D65 3.13435 0.00003 0.00054 -0.00142 -0.00089 3.13346 D66 -3.13460 -0.00002 0.00047 0.00046 0.00093 -3.13366 D67 -0.00727 0.00001 0.00156 -0.00177 -0.00022 -0.00749 Item Value Threshold Converged? Maximum Force 0.001202 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.126260 0.001800 NO RMS Displacement 0.025459 0.001200 NO Predicted change in Energy=-2.348717D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.109369 -0.480220 -0.245844 2 6 0 -0.009978 -0.615370 1.291982 3 6 0 1.176768 -0.157472 2.082283 4 6 0 2.331591 0.396192 1.516761 5 6 0 3.378935 0.814487 2.329604 6 6 0 3.291087 0.687627 3.712055 7 6 0 2.144428 0.139301 4.285931 8 6 0 1.098173 -0.278780 3.478819 9 1 0 0.203944 -0.700957 3.916745 10 1 0 2.066426 0.041823 5.362003 11 1 0 4.112018 1.012617 4.339996 12 1 0 4.268325 1.236754 1.877575 13 1 0 2.415453 0.482945 0.444863 14 8 0 -0.989438 -1.076371 1.853818 15 6 0 -0.660241 0.888597 -0.619026 16 6 0 -2.034157 1.122520 -0.508423 17 6 0 -2.567478 2.367365 -0.821110 18 6 0 -1.734353 3.394259 -1.259756 19 6 0 -0.368270 3.164353 -1.383448 20 6 0 0.167218 1.919825 -1.060879 21 1 0 1.230544 1.750896 -1.168488 22 1 0 0.286215 3.954176 -1.732623 23 1 0 -2.148384 4.363262 -1.511298 24 1 0 -3.634604 2.532525 -0.732482 25 1 0 -2.689090 0.323266 -0.182293 26 8 0 1.143438 -0.788096 -0.848383 27 1 0 1.030967 -0.767245 -1.807209 28 1 0 -0.847464 -1.238067 -0.519895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546950 0.000000 3 C 2.679270 1.497536 0.000000 4 C 3.135787 2.560611 1.399991 0.000000 5 C 4.525204 3.821765 2.419796 1.390185 0.000000 6 C 5.347143 4.295531 2.800124 2.413480 1.391036 7 C 5.099058 3.764934 2.424976 2.787351 2.409793 8 C 3.920696 2.474581 1.403997 2.413831 2.778094 9 H 4.180196 2.634857 2.146396 3.389771 3.859554 10 H 6.037762 4.616106 3.404082 3.870630 3.393396 11 H 6.409259 5.378809 3.883564 3.394195 2.149033 12 H 5.159565 4.698633 3.397572 2.141884 1.083353 13 H 2.789174 2.794033 2.150725 1.078667 2.142537 14 O 2.353402 1.219641 2.364111 3.648463 4.783764 15 C 1.521968 2.517282 3.430150 3.708788 5.001485 16 C 2.518439 3.218543 4.319743 4.867102 6.119710 17 C 3.805518 4.461241 5.368787 5.775123 6.906392 18 C 4.322057 5.055884 5.679670 5.764491 6.759027 19 C 3.826759 4.644632 5.043110 4.833547 5.774960 20 C 2.549706 3.463318 3.900490 3.694618 4.799195 21 H 2.761253 3.632082 3.769917 3.202825 4.210593 22 H 4.693705 5.487870 5.679106 5.234626 5.993684 23 H 5.405392 6.100650 6.663895 6.706486 7.609046 24 H 4.662695 5.210145 6.189369 6.724470 7.843325 25 H 2.702700 3.198776 4.506026 5.300881 6.585731 26 O 1.423857 2.437492 2.997932 2.899681 4.203013 27 H 1.954638 3.272860 3.939698 3.754195 5.012789 28 H 1.092804 2.090941 3.469370 4.114020 5.495005 6 7 8 9 10 6 C 0.000000 7 C 1.394568 0.000000 8 C 2.407740 1.385955 0.000000 9 H 3.391241 2.146581 1.081508 0.000000 10 H 2.153877 1.083290 2.141654 2.471707 0.000000 11 H 1.083447 2.153373 3.390073 4.288184 2.484227 12 H 2.149849 3.393453 3.861436 4.942887 4.291557 13 H 3.388683 3.865921 3.394163 4.283265 4.949210 14 O 4.988750 4.148994 2.763132 2.412626 4.784979 15 C 5.866144 5.699668 4.609460 4.883310 6.627552 16 C 6.808803 6.435303 5.260536 5.283586 7.241864 17 C 7.595649 7.297136 6.239269 6.288295 8.069207 18 C 7.569664 7.509617 6.630876 6.879241 8.338612 19 C 6.744569 6.899743 6.135737 6.584839 7.821704 20 C 5.835904 5.972270 5.129270 5.625531 6.956098 21 H 5.403340 5.760478 5.072925 5.738039 6.801981 22 H 7.024537 7.364049 6.762864 7.320683 8.295142 23 H 8.389371 8.359302 7.549169 7.787388 9.147771 24 H 8.433431 8.019302 6.930922 6.841431 8.709081 25 H 7.145713 6.584965 5.301846 5.120624 7.309813 26 O 5.252404 5.312554 4.357308 4.857643 6.333211 27 H 6.138979 6.260030 5.308974 5.783772 7.288646 28 H 6.224572 5.826193 4.549226 4.591049 6.687720 11 12 13 14 15 11 H 0.000000 12 H 2.477537 0.000000 13 H 4.281466 2.460493 0.000000 14 O 6.047297 5.744143 4.001238 0.000000 15 C 6.883439 5.535791 3.279681 3.175599 0.000000 16 C 7.829095 6.739979 4.595306 3.392159 1.398070 17 C 8.549154 7.435683 5.475703 4.637323 2.421806 18 C 8.438572 7.108433 5.348118 5.498706 2.800463 19 C 7.580288 5.987313 4.275720 5.371171 2.418398 20 C 6.749365 5.091186 3.063730 4.337108 1.394042 21 H 6.260299 4.332545 2.369517 4.696392 2.149543 22 H 7.756690 6.022882 4.617851 6.308427 3.396123 23 H 9.200929 7.901497 6.301748 6.500520 3.883814 24 H 9.383513 8.423046 6.495391 5.168170 3.400324 25 H 8.196425 7.313216 5.145404 2.998925 2.150945 26 O 6.242941 4.614735 2.214961 3.454585 2.473291 27 H 7.102740 5.298502 2.924312 4.192936 2.648354 28 H 7.299355 6.167973 3.813039 2.383447 2.137190 16 17 18 19 20 16 C 0.000000 17 C 1.389908 0.000000 18 C 2.411468 1.393204 0.000000 19 C 2.776676 2.405812 1.390806 0.000000 20 C 2.405610 2.781429 2.414432 1.392712 0.000000 21 H 3.389516 3.863377 3.391105 2.144825 1.082026 22 H 3.860191 3.390043 2.149374 1.083556 2.145689 23 H 3.394291 2.153045 1.083356 2.150008 3.396361 24 H 2.144702 1.083462 2.152104 3.389971 3.864854 25 H 1.083561 2.145044 3.391672 3.860149 3.388128 26 O 3.723324 4.871199 5.093428 4.265373 2.886347 27 H 3.827930 4.873087 5.026412 4.194627 2.919489 28 H 2.642110 4.006036 4.774140 4.511834 3.360733 21 22 23 24 25 21 H 0.000000 22 H 2.462610 0.000000 23 H 4.284755 2.478630 0.000000 24 H 4.946788 4.288845 2.483344 0.000000 25 H 4.286519 4.943629 4.287211 2.465265 0.000000 26 O 2.560573 4.899577 6.149149 5.819764 4.045625 27 H 2.605538 4.780380 6.043007 5.814729 4.203379 28 H 3.697660 5.451177 5.835251 4.693688 2.437894 26 27 28 26 O 0.000000 27 H 0.965625 0.000000 28 H 2.067382 2.325371 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 0.685372 1.017740 -1.139506 2 6 0 -0.511158 1.339903 -0.213450 3 6 0 -1.657879 0.401682 0.004232 4 6 0 -1.792125 -0.836964 -0.634290 5 6 0 -2.881194 -1.654854 -0.355726 6 6 0 -3.848308 -1.251970 0.559346 7 6 0 -3.723291 -0.020925 1.202558 8 6 0 -2.638890 0.797173 0.927493 9 1 0 -2.532775 1.751294 1.425542 10 1 0 -4.469661 0.297629 1.920173 11 1 0 -4.696393 -1.892515 0.769847 12 1 0 -2.974272 -2.608628 -0.861003 13 1 0 -1.055923 -1.150148 -1.357785 14 8 0 -0.452689 2.398829 0.388862 15 6 0 1.747367 0.240110 -0.375410 16 6 0 2.601954 0.927331 0.491773 17 6 0 3.568979 0.244910 1.220475 18 6 0 3.702255 -1.135164 1.083912 19 6 0 2.863154 -1.823021 0.213795 20 6 0 1.887882 -1.140380 -0.509041 21 1 0 1.246103 -1.685535 -1.188531 22 1 0 2.965494 -2.895073 0.094108 23 1 0 4.460077 -1.668537 1.645055 24 1 0 4.225322 0.791840 1.886787 25 1 0 2.513092 2.002694 0.590782 26 8 0 0.230221 0.372297 -2.324246 27 1 0 0.986627 0.251143 -2.912127 28 1 0 1.087345 2.003395 -1.386735 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9556862 0.3337388 0.3115144 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1008.0073685123 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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= 504 RedAO= T EigKep= 1.14D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632224/Gau-9355.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999993 0.003457 0.000636 -0.001524 Ang= 0.44 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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= 13854603. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 461. Iteration 1 A*A^-1 deviation from orthogonality is 4.48D-15 for 1827 506. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 458. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2128 1025. Error on total polarization charges = 0.01777 SCF Done: E(RB3LYP) = -691.367749569 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0041 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 0.002121040 -0.002589248 0.000893287 2 6 0.001099612 0.001474979 0.000270897 3 6 -0.002504348 -0.000583405 0.000274965 4 6 -0.000364446 -0.000133305 -0.000631208 5 6 0.000613623 0.000238007 -0.000164531 6 6 -0.000164978 -0.000142487 -0.000364562 7 6 -0.000244879 0.000008841 0.000125442 8 6 0.000609884 0.000098327 -0.000384526 9 1 -0.000193885 -0.000146433 -0.000145374 10 1 0.000274634 -0.000038121 -0.000005148 11 1 -0.000083720 0.000056130 0.000131463 12 1 0.000004087 0.000112713 0.000268539 13 1 0.000489070 0.000185909 0.000517906 14 8 -0.000013161 -0.000188385 0.000643209 15 6 -0.001075788 0.000763477 0.000362490 16 6 0.000329242 0.000079247 -0.000240023 17 6 0.000050280 0.000052006 -0.000183696 18 6 -0.000025024 -0.000082924 -0.000005629 19 6 0.000182705 0.000057977 -0.000161274 20 6 0.000195532 0.000170113 -0.000300678 21 1 0.000203307 0.000002198 0.000235774 22 1 -0.000010782 0.000026061 0.000047808 23 1 -0.000090890 -0.000007574 0.000089771 24 1 -0.000012322 0.000035871 -0.000004081 25 1 -0.000110112 -0.000053059 0.000314320 26 8 -0.000685945 0.000677855 -0.000583503 27 1 -0.000267868 -0.000368844 -0.000249548 28 1 -0.000324867 0.000294072 -0.000752088 ------------------------------------------------------------------- Cartesian Forces: Max 0.002589248 RMS 0.000598042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001635694 RMS 0.000366379 Search for a local minimum. Step number 13 out of a maximum of 152 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 10 11 12 13 DE= 1.72D-05 DEPred=-2.35D-05 R=-7.31D-01 Trust test=-7.31D-01 RLast= 8.99D-02 DXMaxT set to 4.34D-01 ITU= -1 1 1 1 1 1 1 -1 0 -1 0 0 0 Eigenvalues --- 0.00058 0.00463 0.01197 0.01264 0.01546 Eigenvalues --- 0.01804 0.02110 0.02161 0.02169 0.02172 Eigenvalues --- 0.02177 0.02184 0.02190 0.02191 0.02195 Eigenvalues --- 0.02197 0.02201 0.02204 0.02206 0.02220 Eigenvalues --- 0.02238 0.02436 0.03469 0.06342 0.06795 Eigenvalues --- 0.08139 0.15754 0.15934 0.15996 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16006 0.16010 Eigenvalues --- 0.16051 0.16516 0.18436 0.21678 0.21929 Eigenvalues --- 0.21998 0.22028 0.22116 0.23303 0.23672 Eigenvalues --- 0.24860 0.26020 0.27284 0.29266 0.31690 Eigenvalues --- 0.34100 0.35029 0.35406 0.35556 0.35571 Eigenvalues --- 0.35573 0.35584 0.35610 0.35620 0.35638 Eigenvalues --- 0.35872 0.36021 0.41004 0.41897 0.42433 Eigenvalues --- 0.42494 0.42709 0.45838 0.46001 0.46401 Eigenvalues --- 0.46683 0.46856 0.47027 0.47104 0.47704 Eigenvalues --- 0.54220 0.76051 0.96896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 RFO step: Lambda=-2.19180419D-04. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.15394 0.84606 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.10365023 RMS(Int)= 0.00253720 Iteration 2 RMS(Cart)= 0.00443293 RMS(Int)= 0.00000522 Iteration 3 RMS(Cart)= 0.00000662 RMS(Int)= 0.00000391 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92331 0.00042 -0.00073 -0.00116 -0.00189 2.92142 R2 2.87610 0.00103 0.00140 0.00580 0.00720 2.88331 R3 2.69070 -0.00056 0.00003 -0.00207 -0.00205 2.68865 R4 2.06510 0.00020 -0.00005 -0.00007 -0.00012 2.06498 R5 2.82993 -0.00154 -0.00175 -0.00521 -0.00696 2.82297 R6 2.30479 0.00038 0.00047 0.00027 0.00074 2.30553 R7 2.64560 0.00078 0.00058 -0.00005 0.00054 2.64614 R8 2.65317 -0.00044 -0.00017 -0.00110 -0.00127 2.65190 R9 2.62707 0.00044 0.00024 0.00021 0.00045 2.62752 R10 2.03839 -0.00046 -0.00020 -0.00018 -0.00039 2.03800 R11 2.62868 -0.00020 -0.00006 0.00025 0.00019 2.62886 R12 2.04724 -0.00006 -0.00009 -0.00018 -0.00027 2.04697 R13 2.63535 -0.00014 -0.00008 -0.00005 -0.00012 2.63523 R14 2.04742 0.00003 0.00006 0.00008 0.00013 2.04755 R15 2.61907 -0.00007 -0.00017 -0.00000 -0.00017 2.61890 R16 2.04712 -0.00002 -0.00003 -0.00004 -0.00007 2.04705 R17 2.04375 0.00016 0.00012 0.00028 0.00040 2.04416 R18 2.64197 -0.00024 -0.00051 0.00108 0.00058 2.64254 R19 2.63436 0.00046 0.00084 -0.00050 0.00034 2.63470 R20 2.62654 0.00008 0.00044 -0.00104 -0.00059 2.62595 R21 2.04763 0.00020 0.00021 0.00051 0.00072 2.04835 R22 2.63277 -0.00003 -0.00046 0.00081 0.00036 2.63313 R23 2.04745 0.00002 -0.00000 0.00005 0.00005 2.04749 R24 2.62824 0.00010 0.00048 -0.00102 -0.00054 2.62770 R25 2.04725 0.00001 0.00002 0.00000 0.00002 2.04726 R26 2.63184 0.00001 -0.00044 0.00131 0.00087 2.63271 R27 2.04762 -0.00000 -0.00002 0.00001 -0.00001 2.04761 R28 2.04473 0.00018 0.00004 0.00024 0.00028 2.04501 R29 1.82477 0.00027 0.00014 0.00040 0.00054 1.82531 A1 1.92365 -0.00095 -0.00052 -0.00055 -0.00107 1.92258 A2 1.92331 0.00164 0.00289 -0.00158 0.00131 1.92462 A3 1.80504 0.00029 0.00088 0.00058 0.00146 1.80650 A4 1.99235 -0.00068 -0.00104 0.00308 0.00205 1.99439 A5 1.89415 0.00014 -0.00230 -0.00152 -0.00382 1.89034 A6 1.91580 -0.00037 0.00018 -0.00027 -0.00009 1.91571 A7 2.15175 0.00115 0.00122 -0.00686 -0.00564 2.14611 A8 2.02569 0.00007 -0.00042 0.00500 0.00458 2.03027 A9 2.10468 -0.00122 -0.00077 0.00209 0.00131 2.10599 A10 2.16692 0.00062 0.00018 -0.00551 -0.00532 2.16160 A11 2.04221 -0.00038 0.00025 0.00425 0.00451 2.04672 A12 2.07390 -0.00023 -0.00041 0.00127 0.00086 2.07476 A13 2.09932 -0.00001 0.00019 -0.00019 -0.00000 2.09932 A14 2.09134 0.00059 0.00098 0.00165 0.00263 2.09397 A15 2.09239 -0.00058 -0.00117 -0.00140 -0.00258 2.08981 A16 2.10142 -0.00023 -0.00031 -0.00126 -0.00158 2.09985 A17 2.08497 0.00038 0.00067 0.00169 0.00237 2.08733 A18 2.09679 -0.00015 -0.00036 -0.00043 -0.00079 2.09600 A19 2.09065 0.00023 0.00029 0.00124 0.00153 2.09218 A20 2.09531 0.00002 0.00022 -0.00012 0.00010 2.09541 A21 2.09722 -0.00025 -0.00051 -0.00112 -0.00163 2.09559 A22 2.09401 -0.00002 -0.00016 -0.00039 -0.00055 2.09346 A23 2.09827 -0.00023 -0.00049 -0.00076 -0.00125 2.09702 A24 2.09090 0.00025 0.00065 0.00115 0.00180 2.09270 A25 2.10707 0.00026 0.00039 -0.00066 -0.00027 2.10680 A26 2.07463 -0.00036 -0.00079 -0.00042 -0.00121 2.07342 A27 2.10148 0.00010 0.00040 0.00109 0.00149 2.10297 A28 2.07919 0.00060 0.00024 -0.00190 -0.00168 2.07752 A29 2.12725 -0.00065 -0.00011 0.00228 0.00215 2.12940 A30 2.07672 0.00005 -0.00013 -0.00033 -0.00046 2.07626 A31 2.10498 -0.00009 0.00011 -0.00019 -0.00007 2.10491 A32 2.08792 0.00008 0.00009 0.00007 0.00016 2.08807 A33 2.09027 0.00002 -0.00020 0.00014 -0.00006 2.09020 A34 2.09615 0.00010 -0.00009 0.00068 0.00060 2.09675 A35 2.08984 -0.00002 0.00009 -0.00010 -0.00001 2.08983 A36 2.09714 -0.00009 -0.00000 -0.00055 -0.00055 2.09658 A37 2.08693 0.00008 0.00020 -0.00039 -0.00020 2.08673 A38 2.09883 -0.00015 -0.00026 -0.00050 -0.00076 2.09807 A39 2.09738 0.00007 0.00007 0.00091 0.00098 2.09836 A40 2.09992 -0.00015 -0.00017 -0.00000 -0.00017 2.09975 A41 2.09606 0.00006 -0.00007 0.00037 0.00030 2.09636 A42 2.08720 0.00010 0.00024 -0.00036 -0.00013 2.08707 A43 2.10159 0.00001 0.00008 0.00022 0.00030 2.10190 A44 2.09363 -0.00005 0.00027 0.00031 0.00058 2.09422 A45 2.08786 0.00005 -0.00034 -0.00050 -0.00084 2.08702 A46 1.88919 -0.00026 -0.00058 0.00175 0.00116 1.89035 D1 -1.50902 0.00040 -0.00418 0.05195 0.04777 -1.46125 D2 1.58312 0.00039 -0.00335 0.05747 0.05412 1.63724 D3 0.70539 0.00003 -0.00377 0.05437 0.05059 0.75598 D4 -2.48566 0.00002 -0.00294 0.05989 0.05694 -2.42871 D5 2.75223 0.00051 -0.00176 0.05364 0.05188 2.80410 D6 -0.43882 0.00050 -0.00093 0.05916 0.05823 -0.38059 D7 -1.36300 0.00029 -0.03007 0.12314 0.09306 -1.26994 D8 1.77176 0.00034 -0.02892 0.13226 0.10334 1.87510 D9 2.74487 -0.00062 -0.03272 0.12335 0.09063 2.83549 D10 -0.40356 -0.00057 -0.03156 0.13247 0.10090 -0.30266 D11 0.60222 0.00022 -0.03053 0.12273 0.09219 0.69442 D12 -2.54621 0.00026 -0.02938 0.13185 0.10247 -2.44373 D13 3.06027 0.00026 0.00090 -0.04098 -0.04008 3.02019 D14 -1.04741 -0.00021 0.00173 -0.04065 -0.03891 -1.08632 D15 1.08340 -0.00078 -0.00185 -0.04066 -0.04251 1.04089 D16 -0.03835 0.00033 0.00191 0.04681 0.04872 0.01037 D17 3.08400 0.00036 0.00379 0.04823 0.05202 3.13602 D18 -3.12834 0.00030 0.00103 0.04099 0.04202 -3.08631 D19 -0.00598 0.00033 0.00291 0.04241 0.04532 0.03934 D20 3.12370 -0.00007 -0.00017 -0.00297 -0.00315 3.12055 D21 -0.03604 0.00001 -0.00022 0.00068 0.00046 -0.03559 D22 0.00167 -0.00010 -0.00208 -0.00445 -0.00653 -0.00486 D23 3.12512 -0.00002 -0.00214 -0.00080 -0.00293 3.12219 D24 -3.12516 -0.00000 -0.00052 0.00013 -0.00040 -3.12556 D25 0.01187 0.00004 -0.00020 0.00229 0.00208 0.01395 D26 -0.00174 0.00004 0.00126 0.00139 0.00265 0.00091 D27 3.13529 0.00008 0.00158 0.00355 0.00513 3.14042 D28 0.00003 0.00009 0.00133 0.00392 0.00525 0.00528 D29 3.13659 0.00012 0.00158 0.00477 0.00634 -3.14025 D30 -3.12341 -0.00001 0.00136 0.00024 0.00160 -3.12180 D31 0.01315 0.00002 0.00161 0.00108 0.00269 0.01585 D32 -0.00169 -0.00001 0.00028 -0.00027 0.00001 -0.00168 D33 3.13823 0.00001 0.00040 -0.00040 -0.00000 3.13823 D34 -3.13821 -0.00004 0.00003 -0.00113 -0.00110 -3.13931 D35 0.00171 -0.00002 0.00015 -0.00126 -0.00111 0.00060 D36 0.00162 -0.00006 -0.00111 -0.00278 -0.00389 -0.00227 D37 -3.13617 -0.00008 -0.00176 -0.00345 -0.00521 -3.14138 D38 -3.13830 -0.00008 -0.00123 -0.00265 -0.00388 3.14100 D39 0.00709 -0.00010 -0.00188 -0.00332 -0.00520 0.00190 D40 0.00011 0.00004 0.00033 0.00221 0.00254 0.00264 D41 -3.13686 -0.00000 0.00001 0.00002 0.00003 -3.13683 D42 3.13792 0.00006 0.00097 0.00287 0.00384 -3.14143 D43 0.00095 0.00002 0.00065 0.00068 0.00133 0.00228 D44 3.12403 0.00011 0.00182 0.00814 0.00994 3.13397 D45 -0.02486 0.00018 0.00258 0.01272 0.01529 -0.00956 D46 -0.01093 0.00007 0.00070 -0.00073 -0.00003 -0.01096 D47 3.12337 0.00013 0.00146 0.00386 0.00532 3.12869 D48 -3.13197 -0.00009 -0.00147 -0.00801 -0.00949 -3.14146 D49 0.02510 -0.00019 -0.00244 -0.01093 -0.01338 0.01172 D50 0.00280 -0.00004 -0.00031 0.00109 0.00078 0.00358 D51 -3.12332 -0.00013 -0.00129 -0.00183 -0.00311 -3.12644 D52 0.00899 -0.00005 -0.00054 -0.00032 -0.00086 0.00813 D53 3.13920 0.00001 0.00000 0.00287 0.00287 -3.14111 D54 -3.12530 -0.00012 -0.00131 -0.00491 -0.00622 -3.13152 D55 0.00491 -0.00005 -0.00076 -0.00173 -0.00249 0.00243 D56 0.00118 0.00000 0.00000 0.00101 0.00101 0.00219 D57 3.13352 0.00007 0.00076 0.00290 0.00367 3.13719 D58 -3.12898 -0.00006 -0.00055 -0.00219 -0.00274 -3.13172 D59 0.00336 0.00001 0.00021 -0.00030 -0.00009 0.00327 D60 -0.00928 0.00002 0.00038 -0.00065 -0.00027 -0.00955 D61 3.13166 0.00007 0.00095 0.00082 0.00177 3.13343 D62 3.14156 -0.00005 -0.00038 -0.00253 -0.00291 3.13864 D63 -0.00068 0.00000 0.00019 -0.00107 -0.00088 -0.00156 D64 0.00729 -0.00000 -0.00022 -0.00041 -0.00063 0.00666 D65 3.13346 0.00009 0.00075 0.00251 0.00325 3.13672 D66 -3.13366 -0.00005 -0.00079 -0.00186 -0.00266 -3.13632 D67 -0.00749 0.00004 0.00018 0.00105 0.00123 -0.00626 Item Value Threshold Converged? Maximum Force 0.001636 0.000450 NO RMS Force 0.000366 0.000300 NO Maximum Displacement 0.370773 0.001800 NO RMS Displacement 0.104472 0.001200 NO Predicted change in Energy=-1.191944D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.101402 -0.503192 -0.257079 2 6 0 -0.015007 -0.654638 1.279008 3 6 0 1.147194 -0.165315 2.079911 4 6 0 2.257818 0.483645 1.526618 5 6 0 3.288361 0.931193 2.345739 6 6 0 3.228431 0.732812 3.721352 7 6 0 2.128941 0.083875 4.282282 8 6 0 1.098037 -0.359160 3.468911 9 1 0 0.238987 -0.859651 3.895128 10 1 0 2.077546 -0.072809 5.352911 11 1 0 4.035285 1.080494 4.355478 12 1 0 4.141732 1.432959 1.906040 13 1 0 2.322385 0.626026 0.459547 14 8 0 -0.979418 -1.161831 1.827777 15 6 0 -0.632674 0.880320 -0.619914 16 6 0 -1.985470 1.164638 -0.408826 17 6 0 -2.501966 2.416799 -0.719140 18 6 0 -1.674560 3.401631 -1.254910 19 6 0 -0.331040 3.121682 -1.478795 20 6 0 0.188797 1.869169 -1.159565 21 1 0 1.235111 1.662542 -1.342956 22 1 0 0.318739 3.878433 -1.902110 23 1 0 -2.076838 4.376950 -1.501093 24 1 0 -3.552216 2.622072 -0.549487 25 1 0 -2.636628 0.400016 -0.001058 26 8 0 1.148779 -0.824947 -0.855249 27 1 0 1.034271 -0.828616 -1.814341 28 1 0 -0.850488 -1.244887 -0.544899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545951 0.000000 3 C 2.671082 1.493852 0.000000 4 C 3.117907 2.553964 1.400274 0.000000 5 C 4.508062 3.816414 2.420246 1.390424 0.000000 6 C 5.333236 4.290682 2.798662 2.412681 1.391135 7 C 5.091648 3.763186 2.424121 2.787492 2.410892 8 C 3.916938 2.474237 1.403323 2.414108 2.779217 9 H 4.181358 2.636404 2.145217 3.389685 3.860882 10 H 6.033658 4.616707 3.403915 3.870744 3.393696 11 H 6.394992 5.374031 3.882179 3.393827 2.149240 12 H 5.141201 4.693581 3.398818 2.143429 1.083211 13 H 2.768290 2.788372 2.152411 1.078463 2.141018 14 O 2.356129 1.220033 2.362010 3.643897 4.781524 15 C 1.525780 2.518633 3.398579 3.622139 4.916523 16 C 2.520792 3.168797 4.216180 4.713299 5.954445 17 C 3.808222 4.428464 5.274313 5.606787 6.717768 18 C 4.326445 5.062427 5.639719 5.631619 6.610471 19 C 3.832106 4.686784 5.064970 4.763815 5.703102 20 C 2.554759 3.515363 3.943584 3.662799 4.772238 21 H 2.766912 3.715752 3.881342 3.266525 4.284529 22 H 4.699072 5.547939 5.735392 5.200075 5.962307 23 H 5.409778 6.107126 6.621944 6.566133 7.446927 24 H 4.664857 5.156750 6.063639 6.529898 7.618064 25 H 2.703461 3.102219 4.355151 5.128000 6.394928 26 O 1.422774 2.436895 3.008369 2.935247 4.231804 27 H 1.954665 3.271094 3.951951 3.792242 5.048180 28 H 1.092741 2.091187 3.470712 4.115893 5.497381 6 7 8 9 10 6 C 0.000000 7 C 1.394504 0.000000 8 C 2.407220 1.385863 0.000000 9 H 3.391595 2.147570 1.081720 0.000000 10 H 2.153032 1.083253 2.142636 2.474783 0.000000 11 H 1.083518 2.152383 3.389104 4.288119 2.481475 12 H 2.149344 3.393800 3.862426 4.944082 4.290585 13 H 3.386989 3.865831 3.394981 4.283807 4.949073 14 O 4.988115 4.151900 2.766482 2.418628 4.791405 15 C 5.811753 5.682637 4.609790 4.916593 6.627849 16 C 6.665554 6.332687 5.183322 5.250712 7.158002 17 C 7.442529 7.204308 6.181080 6.288038 8.002492 18 C 7.478309 7.492304 6.644195 6.952918 8.355437 19 C 6.739293 6.962025 6.215973 6.712301 7.916961 20 C 5.861231 6.046911 5.216796 5.744466 7.053438 21 H 5.521317 5.910535 5.221124 5.898411 6.968198 22 H 7.069976 7.478115 6.885664 7.487574 8.446362 23 H 8.288520 8.340653 7.563830 7.867924 9.167150 24 H 8.233258 7.878069 6.830821 6.800751 8.590396 25 H 6.954567 6.415418 5.154101 5.003617 7.149264 26 O 5.262779 5.308569 4.349471 4.836838 6.322149 27 H 6.155996 6.260970 5.304451 5.764674 7.282112 28 H 6.224932 5.826173 4.548839 4.587941 6.688148 11 12 13 14 15 11 H 0.000000 12 H 2.476956 0.000000 13 H 4.280052 2.460387 0.000000 14 O 6.046861 5.741535 3.996296 0.000000 15 C 6.825279 5.429622 3.156307 3.206525 0.000000 16 C 7.678226 6.555394 4.427390 3.380383 1.398374 17 C 8.382906 7.210980 5.279255 4.648821 2.421749 18 C 8.334654 6.906267 5.159352 5.550798 2.801027 19 C 7.567693 5.857865 4.126273 5.449981 2.419166 20 C 6.770020 5.021345 2.952816 4.413150 1.394224 21 H 6.375885 4.365447 2.346390 4.789026 2.150182 22 H 7.797344 5.924324 4.491121 6.403243 3.396748 23 H 9.084277 7.677646 6.104646 6.554678 3.884393 24 H 9.165441 8.163359 6.285959 5.156413 3.400351 25 H 7.997304 7.116892 4.985483 2.920676 2.151629 26 O 6.254142 4.656245 2.282841 3.441125 2.477276 27 H 7.121618 5.349043 2.990951 4.175044 2.669423 28 H 7.300128 6.172538 3.817899 2.377628 2.137657 16 17 18 19 20 16 C 0.000000 17 C 1.389594 0.000000 18 C 2.411775 1.393393 0.000000 19 C 2.777047 2.405588 1.390518 0.000000 20 C 2.405703 2.781022 2.414463 1.393172 0.000000 21 H 3.390081 3.863133 3.390924 2.144848 1.082174 22 H 3.860564 3.390010 2.149291 1.083550 2.146019 23 H 3.394163 2.152760 1.083366 2.150349 3.396868 24 H 2.144433 1.083486 2.151958 3.389571 3.864484 25 H 1.083942 2.145039 3.392258 3.860947 3.388743 26 O 3.739152 4.884198 5.098523 4.260817 2.876184 27 H 3.881670 4.923125 5.054276 4.193032 2.901999 28 H 2.666929 4.020658 4.772142 4.495433 3.339951 21 22 23 24 25 21 H 0.000000 22 H 2.462226 0.000000 23 H 4.285093 2.479541 0.000000 24 H 4.946594 4.288628 2.482316 0.000000 25 H 4.287777 4.944449 4.287129 2.465078 0.000000 26 O 2.536320 4.889444 6.154791 5.837361 4.069335 27 H 2.543307 4.761932 6.072482 5.877326 4.274696 28 H 3.666029 5.427479 5.832949 4.717280 2.488326 26 27 28 26 O 0.000000 27 H 0.965910 0.000000 28 H 2.066334 2.310212 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 0.675305 1.078597 -1.112845 2 6 0 -0.534957 1.364396 -0.194394 3 6 0 -1.647489 0.388914 0.011274 4 6 0 -1.699030 -0.873884 -0.591598 5 6 0 -2.759356 -1.733859 -0.328105 6 6 0 -3.781590 -1.345236 0.531701 7 6 0 -3.742270 -0.088156 1.134065 8 6 0 -2.684331 0.769350 0.877035 9 1 0 -2.642706 1.744708 1.342935 10 1 0 -4.535773 0.218987 1.804477 11 1 0 -4.607505 -2.017459 0.731684 12 1 0 -2.787403 -2.708680 -0.799575 13 1 0 -0.920919 -1.177410 -1.273872 14 8 0 -0.520225 2.426867 0.405120 15 6 0 1.728896 0.272845 -0.358715 16 6 0 2.491131 0.907196 0.627209 17 6 0 3.453227 0.202301 1.340277 18 6 0 3.674596 -1.146817 1.071168 19 6 0 2.928672 -1.780749 0.083612 20 6 0 1.958015 -1.076339 -0.625303 21 1 0 1.387487 -1.580209 -1.394531 22 1 0 3.098690 -2.827630 -0.138233 23 1 0 4.427190 -1.696525 1.623531 24 1 0 4.035568 0.707656 2.101486 25 1 0 2.330463 1.958819 0.835067 26 8 0 0.241148 0.480461 -2.328587 27 1 0 0.999946 0.415504 -2.922716 28 1 0 1.082666 2.072255 -1.314794 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9358279 0.3393903 0.3150552 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1009.1483537914 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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= 504 RedAO= T EigKep= 1.08D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632224/Gau-9355.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999820 -0.016046 0.004842 -0.008877 Ang= -2.17 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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= 13777347. Iteration 1 A*A^-1 deviation from unit magnitude is 1.18D-14 for 164. Iteration 1 A*A^-1 deviation from orthogonality is 4.59D-15 for 2135 1046. Iteration 1 A^-1*A deviation from unit magnitude is 1.13D-14 for 164. Iteration 1 A^-1*A deviation from orthogonality is 7.74D-15 for 1258 1232. Error on total polarization charges = 0.01770 SCF Done: E(RB3LYP) = -691.367905515 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0041 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 0.000542911 -0.000842539 0.000256390 2 6 0.000767486 0.000158202 -0.000010710 3 6 -0.000792515 -0.000435610 0.000115681 4 6 -0.000350038 -0.000106114 -0.000136381 5 6 0.000162255 0.000112968 -0.000190707 6 6 -0.000037096 -0.000042705 -0.000100997 7 6 -0.000080711 0.000026304 0.000041161 8 6 0.000250395 -0.000002778 -0.000123352 9 1 -0.000086916 -0.000043457 -0.000040863 10 1 0.000100854 -0.000003107 -0.000017316 11 1 -0.000026546 0.000011426 0.000010670 12 1 0.000013717 0.000012088 0.000084845 13 1 0.000271572 0.000129854 0.000147446 14 8 -0.000124823 0.000114504 0.000342111 15 6 -0.000523702 0.000370757 -0.000049003 16 6 0.000399248 -0.000095436 0.000006610 17 6 0.000016928 0.000185161 -0.000050259 18 6 -0.000131189 -0.000096655 0.000003314 19 6 0.000147238 -0.000067571 0.000018759 20 6 -0.000074818 -0.000143894 -0.000096829 21 1 0.000110644 -0.000076013 0.000060129 22 1 -0.000005250 0.000008572 -0.000005837 23 1 -0.000020859 -0.000017078 -0.000016819 24 1 -0.000016848 -0.000001339 -0.000024204 25 1 -0.000015169 0.000052249 0.000043321 26 8 0.000001238 0.001045254 0.000190601 27 1 -0.000260331 -0.000377306 0.000117585 28 1 -0.000237678 0.000124263 -0.000575345 ------------------------------------------------------------------- Cartesian Forces: Max 0.001045254 RMS 0.000258772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000671261 RMS 0.000168717 Search for a local minimum. Step number 14 out of a maximum of 152 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 12 13 14 DE= -1.56D-04 DEPred=-1.19D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 2.98D-01 DXNew= 7.2999D-01 8.9490D-01 Trust test= 1.31D+00 RLast= 2.98D-01 DXMaxT set to 7.30D-01 ITU= 1 -1 1 1 1 1 1 1 -1 0 -1 0 0 0 Eigenvalues --- 0.00034 0.00420 0.01052 0.01355 0.01560 Eigenvalues --- 0.01808 0.02110 0.02155 0.02166 0.02175 Eigenvalues --- 0.02179 0.02186 0.02190 0.02193 0.02196 Eigenvalues --- 0.02197 0.02203 0.02204 0.02209 0.02219 Eigenvalues --- 0.02235 0.02451 0.03463 0.06364 0.06807 Eigenvalues --- 0.07963 0.15623 0.15947 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16003 0.16009 0.16015 Eigenvalues --- 0.16053 0.16487 0.18071 0.21912 0.21994 Eigenvalues --- 0.22020 0.22101 0.23001 0.23657 0.23719 Eigenvalues --- 0.24673 0.25735 0.27282 0.29446 0.31410 Eigenvalues --- 0.34087 0.34879 0.35418 0.35556 0.35571 Eigenvalues --- 0.35573 0.35584 0.35611 0.35619 0.35647 Eigenvalues --- 0.35884 0.36007 0.40960 0.41896 0.42424 Eigenvalues --- 0.42505 0.42804 0.45851 0.45985 0.46395 Eigenvalues --- 0.46694 0.46926 0.47026 0.47111 0.47703 Eigenvalues --- 0.54239 0.78969 0.97023 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.00237514D-04. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 8 DidBck=T Rises=F RFO-DIIS coefs: -0.18554 1.43281 -2.00000 1.78737 0.38303 RFO-DIIS coefs: -0.41276 -0.00490 0.00000 Iteration 1 RMS(Cart)= 0.14404437 RMS(Int)= 0.00572842 Iteration 2 RMS(Cart)= 0.00995741 RMS(Int)= 0.00002318 Iteration 3 RMS(Cart)= 0.00004065 RMS(Int)= 0.00000558 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92142 0.00013 -0.00048 -0.00011 -0.00060 2.92083 R2 2.88331 0.00018 -0.00773 0.00664 -0.00108 2.88222 R3 2.68865 -0.00051 0.00440 -0.00338 0.00102 2.68967 R4 2.06498 0.00023 -0.00031 0.00068 0.00037 2.06535 R5 2.82297 -0.00067 0.00547 -0.00579 -0.00032 2.82265 R6 2.30553 0.00021 0.00084 0.00020 0.00104 2.30657 R7 2.64614 0.00017 0.00130 0.00005 0.00135 2.64749 R8 2.65190 -0.00015 0.00170 -0.00118 0.00052 2.65242 R9 2.62752 0.00001 -0.00005 0.00048 0.00042 2.62794 R10 2.03800 -0.00011 0.00022 -0.00040 -0.00018 2.03782 R11 2.62886 -0.00008 -0.00032 -0.00013 -0.00044 2.62842 R12 2.04697 -0.00002 0.00011 -0.00016 -0.00005 2.04692 R13 2.63523 -0.00001 0.00002 -0.00004 -0.00002 2.63521 R14 2.04755 -0.00001 0.00003 0.00000 0.00004 2.04759 R15 2.61890 0.00002 -0.00051 0.00012 -0.00040 2.61850 R16 2.04705 -0.00002 -0.00001 -0.00004 -0.00006 2.04699 R17 2.04416 0.00007 -0.00014 0.00024 0.00010 2.04425 R18 2.64254 -0.00031 -0.00313 0.00080 -0.00233 2.64021 R19 2.63470 -0.00015 0.00281 -0.00077 0.00203 2.63673 R20 2.62595 0.00012 0.00306 -0.00117 0.00189 2.62785 R21 2.04835 -0.00001 -0.00046 0.00040 -0.00006 2.04829 R22 2.63313 -0.00010 -0.00267 0.00101 -0.00166 2.63147 R23 2.04749 0.00001 -0.00011 0.00009 -0.00001 2.04748 R24 2.62770 0.00009 0.00316 -0.00130 0.00186 2.62956 R25 2.04726 -0.00000 0.00005 -0.00002 0.00003 2.04729 R26 2.63271 -0.00009 -0.00357 0.00159 -0.00199 2.63073 R27 2.04761 0.00001 -0.00009 0.00005 -0.00004 2.04757 R28 2.04501 0.00011 -0.00010 0.00036 0.00026 2.04527 R29 1.82531 -0.00008 -0.00040 0.00026 -0.00014 1.82516 A1 1.92258 0.00055 0.00074 -0.00174 -0.00099 1.92159 A2 1.92462 -0.00015 0.00913 -0.00001 0.00912 1.93373 A3 1.80650 0.00019 -0.00009 0.00353 0.00343 1.80993 A4 1.99439 -0.00054 -0.00758 -0.00095 -0.00852 1.98587 A5 1.89034 -0.00020 -0.00271 -0.00020 -0.00291 1.88742 A6 1.91571 0.00023 0.00100 -0.00019 0.00079 1.91651 A7 2.14611 -0.00012 0.01464 -0.00556 0.00909 2.15520 A8 2.03027 0.00036 -0.00958 0.00413 -0.00545 2.02482 A9 2.10599 -0.00024 -0.00532 0.00167 -0.00364 2.10235 A10 2.16160 -0.00018 0.01018 -0.00574 0.00444 2.16604 A11 2.04672 0.00022 -0.00712 0.00447 -0.00265 2.04407 A12 2.07476 -0.00004 -0.00303 0.00128 -0.00175 2.07301 A13 2.09932 0.00006 0.00056 -0.00004 0.00053 2.09984 A14 2.09397 0.00029 -0.00117 0.00280 0.00164 2.09560 A15 2.08981 -0.00035 0.00053 -0.00270 -0.00217 2.08764 A16 2.09985 -0.00011 0.00177 -0.00152 0.00025 2.10010 A17 2.08733 0.00014 -0.00189 0.00210 0.00020 2.08754 A18 2.09600 -0.00003 0.00012 -0.00057 -0.00046 2.09554 A19 2.09218 0.00008 -0.00165 0.00139 -0.00026 2.09192 A20 2.09541 -0.00002 0.00078 -0.00028 0.00050 2.09591 A21 2.09559 -0.00005 0.00087 -0.00111 -0.00023 2.09536 A22 2.09346 0.00001 0.00024 -0.00023 0.00001 2.09347 A23 2.09702 -0.00009 0.00046 -0.00105 -0.00059 2.09643 A24 2.09270 0.00009 -0.00070 0.00128 0.00058 2.09328 A25 2.10680 0.00000 0.00212 -0.00090 0.00122 2.10802 A26 2.07342 -0.00008 -0.00104 -0.00030 -0.00134 2.07208 A27 2.10297 0.00008 -0.00109 0.00120 0.00012 2.10308 A28 2.07752 0.00051 0.00334 0.00113 0.00450 2.08202 A29 2.12940 -0.00063 -0.00377 -0.00110 -0.00485 2.12455 A30 2.07626 0.00012 0.00041 -0.00007 0.00035 2.07661 A31 2.10491 -0.00005 0.00064 -0.00058 0.00006 2.10496 A32 2.08807 0.00007 0.00012 0.00029 0.00042 2.08849 A33 2.09020 -0.00002 -0.00079 0.00030 -0.00048 2.08972 A34 2.09675 -0.00002 -0.00157 0.00098 -0.00060 2.09615 A35 2.08983 0.00001 0.00039 -0.00016 0.00024 2.09007 A36 2.09658 0.00000 0.00114 -0.00080 0.00035 2.09693 A37 2.08673 0.00000 0.00119 -0.00037 0.00082 2.08755 A38 2.09807 -0.00002 0.00041 -0.00067 -0.00026 2.09781 A39 2.09836 0.00002 -0.00161 0.00106 -0.00055 2.09781 A40 2.09975 -0.00007 -0.00026 -0.00035 -0.00061 2.09914 A41 2.09636 0.00002 -0.00085 0.00052 -0.00033 2.09603 A42 2.08707 0.00004 0.00111 -0.00017 0.00094 2.08801 A43 2.10190 0.00001 -0.00038 0.00040 0.00001 2.10191 A44 2.09422 -0.00009 0.00036 -0.00042 -0.00006 2.09416 A45 2.08702 0.00007 -0.00001 0.00006 0.00006 2.08708 A46 1.89035 -0.00032 -0.00307 -0.00027 -0.00334 1.88702 D1 -1.46125 0.00013 -0.10464 0.04307 -0.06157 -1.52282 D2 1.63724 0.00013 -0.11116 0.04941 -0.06174 1.57550 D3 0.75598 -0.00028 -0.10717 0.04054 -0.06664 0.68934 D4 -2.42871 -0.00028 -0.11368 0.04689 -0.06681 -2.49552 D5 2.80410 0.00001 -0.10179 0.04222 -0.05956 2.74454 D6 -0.38059 0.00002 -0.10831 0.04857 -0.05973 -0.44032 D7 -1.26994 -0.00016 -0.30480 0.13184 -0.17296 -1.44290 D8 1.87510 -0.00010 -0.31795 0.14407 -0.17388 1.70122 D9 2.83549 0.00001 -0.31181 0.13397 -0.17785 2.65765 D10 -0.30266 0.00007 -0.32496 0.14620 -0.17876 -0.48142 D11 0.69442 0.00024 -0.30598 0.13501 -0.17097 0.52344 D12 -2.44373 0.00030 -0.31913 0.14724 -0.17189 -2.61562 D13 3.02019 -0.00023 0.07789 -0.05564 0.02226 3.04245 D14 -1.08632 -0.00002 0.08043 -0.05869 0.02173 -1.06459 D15 1.04089 -0.00050 0.07235 -0.05976 0.01260 1.05349 D16 0.01037 0.00014 -0.07875 0.06159 -0.01716 -0.00679 D17 3.13602 0.00016 -0.07620 0.06237 -0.01383 3.12220 D18 -3.08631 0.00012 -0.07188 0.05493 -0.01696 -3.10327 D19 0.03934 0.00014 -0.06934 0.05571 -0.01363 0.02571 D20 3.12055 -0.00000 0.00551 -0.00317 0.00234 3.12289 D21 -0.03559 0.00001 -0.00017 0.00176 0.00158 -0.03400 D22 -0.00486 -0.00002 0.00296 -0.00400 -0.00104 -0.00590 D23 3.12219 -0.00001 -0.00273 0.00094 -0.00179 3.12039 D24 -3.12556 -0.00001 -0.00181 0.00005 -0.00176 -3.12732 D25 0.01395 0.00000 -0.00536 0.00292 -0.00244 0.01151 D26 0.00091 0.00001 0.00071 0.00073 0.00145 0.00236 D27 3.14042 0.00002 -0.00283 0.00360 0.00077 3.14119 D28 0.00528 0.00002 -0.00392 0.00404 0.00012 0.00540 D29 -3.14025 0.00002 -0.00500 0.00516 0.00016 -3.14009 D30 -3.12180 0.00000 0.00177 -0.00093 0.00084 -3.12097 D31 0.01585 -0.00000 0.00069 0.00019 0.00088 0.01673 D32 -0.00168 -0.00000 0.00120 -0.00077 0.00043 -0.00125 D33 3.13823 -0.00000 0.00138 -0.00041 0.00097 3.13920 D34 -3.13931 -0.00000 0.00229 -0.00190 0.00038 -3.13893 D35 0.00060 0.00000 0.00247 -0.00154 0.00093 0.00153 D36 -0.00227 -0.00001 0.00247 -0.00250 -0.00003 -0.00230 D37 -3.14138 -0.00003 0.00220 -0.00333 -0.00114 3.14067 D38 3.14100 -0.00001 0.00228 -0.00286 -0.00057 3.14043 D39 0.00190 -0.00003 0.00201 -0.00369 -0.00168 0.00021 D40 0.00264 0.00000 -0.00343 0.00250 -0.00092 0.00172 D41 -3.13683 -0.00000 0.00018 -0.00041 -0.00023 -3.13706 D42 -3.14143 0.00002 -0.00315 0.00334 0.00018 -3.14124 D43 0.00228 0.00002 0.00045 0.00042 0.00088 0.00316 D44 3.13397 0.00010 -0.01025 0.01334 0.00311 3.13708 D45 -0.00956 0.00008 -0.01678 0.01715 0.00039 -0.00917 D46 -0.01096 0.00004 0.00251 0.00148 0.00399 -0.00697 D47 3.12869 0.00002 -0.00402 0.00529 0.00127 3.12996 D48 -3.14146 -0.00009 0.01100 -0.01234 -0.00132 3.14041 D49 0.01172 -0.00008 0.01275 -0.01617 -0.00341 0.00831 D50 0.00358 -0.00003 -0.00212 -0.00012 -0.00224 0.00133 D51 -3.12644 -0.00002 -0.00038 -0.00395 -0.00433 -3.13076 D52 0.00813 -0.00001 -0.00051 -0.00182 -0.00233 0.00580 D53 -3.14111 -0.00004 -0.00484 0.00178 -0.00306 3.13902 D54 -3.13152 0.00001 0.00602 -0.00564 0.00039 -3.13113 D55 0.00243 -0.00001 0.00169 -0.00203 -0.00034 0.00209 D56 0.00219 -0.00003 -0.00190 0.00078 -0.00112 0.00108 D57 3.13719 -0.00002 -0.00344 0.00349 0.00005 3.13724 D58 -3.13172 -0.00001 0.00246 -0.00284 -0.00038 -3.13211 D59 0.00327 0.00001 0.00091 -0.00013 0.00078 0.00405 D60 -0.00955 0.00004 0.00229 0.00057 0.00286 -0.00669 D61 3.13343 0.00001 0.00091 0.00170 0.00261 3.13604 D62 3.13864 0.00003 0.00382 -0.00213 0.00169 3.14033 D63 -0.00156 0.00000 0.00245 -0.00101 0.00144 -0.00012 D64 0.00666 -0.00001 -0.00027 -0.00090 -0.00117 0.00549 D65 3.13672 -0.00002 -0.00201 0.00291 0.00091 3.13763 D66 -3.13632 0.00002 0.00110 -0.00202 -0.00092 -3.13723 D67 -0.00626 0.00001 -0.00064 0.00179 0.00116 -0.00510 Item Value Threshold Converged? Maximum Force 0.000671 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.650113 0.001800 NO RMS Displacement 0.145758 0.001200 NO Predicted change in Energy=-1.295734D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.129661 -0.475743 -0.216333 2 6 0 -0.018029 -0.589369 1.321073 3 6 0 1.179678 -0.145505 2.095390 4 6 0 2.327548 0.411018 1.516207 5 6 0 3.390117 0.818228 2.315600 6 6 0 3.326247 0.671072 3.697218 7 6 0 2.190695 0.113873 4.284296 8 6 0 1.128621 -0.288931 3.490709 9 1 0 0.241731 -0.718403 3.937041 10 1 0 2.136844 -0.003475 5.359796 11 1 0 4.157334 0.987646 4.316192 12 1 0 4.271546 1.248337 1.855843 13 1 0 2.397096 0.512837 0.444910 14 8 0 -0.999590 -1.029230 1.898032 15 6 0 -0.677154 0.894506 -0.602234 16 6 0 -2.057072 1.111548 -0.575413 17 6 0 -2.585469 2.351719 -0.916781 18 6 0 -1.739626 3.390617 -1.296698 19 6 0 -0.364763 3.179256 -1.333568 20 6 0 0.164262 1.939556 -0.985315 21 1 0 1.235064 1.786361 -1.021525 22 1 0 0.300270 3.980573 -1.632993 23 1 0 -2.149912 4.356224 -1.566849 24 1 0 -3.657931 2.504074 -0.893512 25 1 0 -2.721603 0.304218 -0.289978 26 8 0 1.110525 -0.794146 -0.837926 27 1 0 0.974663 -0.799204 -1.794143 28 1 0 -0.878729 -1.227448 -0.477762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545635 0.000000 3 C 2.677217 1.493682 0.000000 4 C 3.134632 2.557457 1.400991 0.000000 5 C 4.524808 3.819146 2.421428 1.390648 0.000000 6 C 5.345500 4.291732 2.800073 2.412848 1.390900 7 C 5.097779 3.762140 2.425024 2.787353 2.410496 8 C 3.919225 2.472325 1.403600 2.413713 2.778678 9 H 4.177000 2.631998 2.144676 3.389197 3.860394 10 H 6.037656 4.614979 3.404803 3.870574 3.393084 11 H 6.408090 5.375069 3.883610 3.394190 2.149346 12 H 5.161104 4.697191 3.399974 2.143732 1.083184 13 H 2.792676 2.795595 2.153974 1.078370 2.139821 14 O 2.352373 1.220582 2.359901 3.645539 4.780899 15 C 1.525206 2.517030 3.436077 3.708071 5.006223 16 C 2.522567 3.263046 4.380630 4.908208 6.173804 17 C 3.810008 4.499971 5.430068 5.815796 6.964734 18 C 4.325265 5.065265 5.703749 5.773417 6.780866 19 C 3.829165 4.622756 5.019670 4.799260 5.743693 20 C 2.551744 3.427553 3.856072 3.643329 4.749691 21 H 2.761871 3.564001 3.667470 3.086288 4.088758 22 H 4.695799 5.450890 5.630162 5.173881 5.927814 23 H 5.408624 6.110966 6.690570 6.716959 7.634314 24 H 4.667608 5.265231 6.273457 6.783331 7.925620 25 H 2.707753 3.271589 4.594804 5.363547 6.663810 26 O 1.423313 2.444758 3.004972 2.911273 4.212009 27 H 1.952856 3.276284 3.949408 3.775361 5.033934 28 H 1.092935 2.093742 3.468250 4.115908 5.496428 6 7 8 9 10 6 C 0.000000 7 C 1.394493 0.000000 8 C 2.407034 1.385652 0.000000 9 H 3.391518 2.147493 1.081772 0.000000 10 H 2.152640 1.083222 2.142775 2.475238 0.000000 11 H 1.083537 2.152247 3.388831 4.287925 2.480688 12 H 2.148834 3.393278 3.861860 4.943567 4.289717 13 H 3.386128 3.865573 3.395401 4.284452 4.948778 14 O 4.984071 4.144739 2.759338 2.407291 4.782594 15 C 5.878982 5.719451 4.627475 4.904166 6.653627 16 C 6.886909 6.531129 5.351946 5.384743 7.352476 17 C 7.685177 7.407489 6.339831 6.401429 8.200158 18 C 7.615655 7.571787 6.684697 6.942755 8.417588 19 C 6.724831 6.891105 6.126350 6.583228 7.822335 20 C 5.790796 5.933662 5.092243 5.594670 6.922925 21 H 5.280479 5.644660 4.967738 5.643397 6.688645 22 H 6.965665 7.317061 6.720652 7.287598 8.254983 23 H 8.442693 8.430558 7.609542 7.859046 9.239137 24 H 8.556485 8.168792 7.066353 6.994710 8.886567 25 H 7.253193 6.714974 5.428595 5.262584 7.457823 26 O 5.255837 5.313042 4.358055 4.853952 6.331686 27 H 6.151968 6.265769 5.311661 5.778424 7.291275 28 H 6.222272 5.822173 4.545220 4.583126 6.683478 11 12 13 14 15 11 H 0.000000 12 H 2.476756 0.000000 13 H 4.279100 2.458710 0.000000 14 O 6.042280 5.742297 4.003375 0.000000 15 C 6.897236 5.536874 3.270046 3.171128 0.000000 16 C 7.909613 6.780938 4.608593 3.437895 1.397140 17 C 8.643500 7.478205 5.482851 4.676430 2.421585 18 C 8.488400 7.117729 5.331725 5.503544 2.800303 19 C 7.561236 5.949467 4.230915 5.343930 2.419198 20 C 6.704978 5.041800 3.011083 4.299061 1.395300 21 H 6.137493 4.217694 2.263320 4.630879 2.151230 22 H 7.695931 5.950473 4.554071 6.265453 3.397298 23 H 9.259527 7.912579 6.284432 6.506285 3.883682 24 H 9.514143 8.486014 6.513045 5.229123 3.400085 25 H 8.306843 7.375639 5.175390 3.087199 2.150748 26 O 6.246819 4.628194 2.238110 3.463136 2.470403 27 H 7.117472 5.327688 2.959413 4.193178 2.649113 28 H 7.297299 6.172566 3.822427 2.387110 2.135138 16 17 18 19 20 16 C 0.000000 17 C 1.390597 0.000000 18 C 2.411469 1.392515 0.000000 19 C 2.777431 2.406256 1.391503 0.000000 20 C 2.405814 2.781294 2.413986 1.392122 0.000000 21 H 3.390066 3.863557 3.390890 2.144055 1.082311 22 H 3.860938 3.390224 2.149957 1.083528 2.145632 23 H 3.394037 2.151822 1.083380 2.150914 3.396155 24 H 2.145475 1.083479 2.151375 3.390350 3.864746 25 H 1.083908 2.145617 3.391700 3.861298 3.389106 26 O 3.705975 4.854179 5.083903 4.267324 2.896595 27 H 3.785194 4.834524 5.016913 4.223072 2.968461 28 H 2.620864 3.989503 4.768472 4.518363 3.372737 21 22 23 24 25 21 H 0.000000 22 H 2.462174 0.000000 23 H 4.284815 2.479694 0.000000 24 H 4.947009 4.288850 2.481524 0.000000 25 H 4.288021 4.944795 4.286721 2.465832 0.000000 26 O 2.590026 4.907809 6.139062 5.798234 4.023910 27 H 2.711069 4.829808 6.032667 5.760530 4.140343 28 H 3.721135 5.463340 5.829186 4.671302 2.403632 26 27 28 26 O 0.000000 27 H 0.965834 0.000000 28 H 2.067511 2.313291 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 0.681877 1.034531 -1.108964 2 6 0 -0.511292 1.334862 -0.173477 3 6 0 -1.662590 0.402869 0.018851 4 6 0 -1.789646 -0.832841 -0.628954 5 6 0 -2.886033 -1.649471 -0.374090 6 6 0 -3.870231 -1.244585 0.521467 7 6 0 -3.756693 -0.014434 1.168342 8 6 0 -2.663266 0.799560 0.919614 9 1 0 -2.564102 1.753705 1.419619 10 1 0 -4.521159 0.305423 1.865948 11 1 0 -4.723974 -1.882973 0.715469 12 1 0 -2.972084 -2.603225 -0.880287 13 1 0 -1.043100 -1.149553 -1.339760 14 8 0 -0.448473 2.378708 0.456014 15 6 0 1.748789 0.242751 -0.359941 16 6 0 2.666126 0.923281 0.444652 17 6 0 3.646781 0.228191 1.143884 18 6 0 3.727132 -1.158255 1.041857 19 6 0 2.821930 -1.841911 0.235938 20 6 0 1.836175 -1.146308 -0.458631 21 1 0 1.140219 -1.688939 -1.085205 22 1 0 2.880509 -2.920174 0.146765 23 1 0 4.493050 -1.700943 1.582757 24 1 0 4.352640 0.770116 1.761951 25 1 0 2.615134 2.003313 0.520730 26 8 0 0.238787 0.408736 -2.308077 27 1 0 0.997593 0.320858 -2.899115 28 1 0 1.088405 2.023398 -1.335648 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9708569 0.3319318 0.3082145 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1007.5345509655 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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= 504 RedAO= T EigKep= 1.11D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632224/Gau-9355.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999861 0.011207 -0.005742 0.010939 Ang= 1.91 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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= 14009763. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 883. Iteration 1 A*A^-1 deviation from orthogonality is 4.15D-15 for 2153 1046. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 174. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-14 for 2104 2090. Error on total polarization charges = 0.01775 SCF Done: E(RB3LYP) = -691.367771084 A.U. after 14 cycles NFock= 14 Conv=0.30D-08 -V/T= 2.0041 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 0.000164797 -0.000142292 -0.000234251 2 6 -0.000256957 -0.000245998 0.000193781 3 6 0.000138447 -0.000071273 -0.000027987 4 6 -0.000153969 0.000099754 0.000015958 5 6 0.000002917 0.000032345 -0.000014530 6 6 -0.000019582 0.000018058 -0.000007400 7 6 0.000039875 -0.000001128 0.000011494 8 6 -0.000016988 -0.000057135 -0.000060215 9 1 0.000019917 0.000004635 -0.000007601 10 1 -0.000004092 -0.000000337 -0.000000766 11 1 0.000004239 -0.000017019 -0.000011597 12 1 0.000007153 0.000004209 0.000001591 13 1 0.000123438 -0.000167116 0.000275892 14 8 0.000105355 0.000238806 -0.000065741 15 6 -0.000092151 0.000041746 -0.000327233 16 6 0.000055051 0.000069465 0.000085096 17 6 0.000009870 -0.000056943 0.000229554 18 6 0.000091004 0.000083205 -0.000004967 19 6 -0.000097563 0.000038406 0.000026402 20 6 0.000111134 0.000012828 0.000153804 21 1 -0.000266352 -0.000049571 -0.000313293 22 1 -0.000000849 0.000003069 -0.000007612 23 1 -0.000009067 -0.000013779 -0.000052801 24 1 -0.000003332 -0.000010224 -0.000030016 25 1 0.000000021 -0.000056096 -0.000058328 26 8 0.000166576 0.000271561 0.000228563 27 1 -0.000121401 -0.000125597 0.000063552 28 1 0.000002508 0.000096419 -0.000061349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327233 RMS 0.000117723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000587517 RMS 0.000126736 Search for a local minimum. Step number 15 out of a maximum of 152 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 9 10 11 12 13 14 15 DE= 1.34D-04 DEPred=-1.30D-04 R=-1.04D+00 Trust test=-1.04D+00 RLast= 4.57D-01 DXMaxT set to 3.65D-01 ITU= -1 1 -1 1 1 1 1 1 1 -1 0 -1 0 0 0 Eigenvalues --- -72.67301 0.00000 0.00270 0.01028 0.01483 Eigenvalues --- 0.01595 0.01956 0.02122 0.02162 0.02166 Eigenvalues --- 0.02180 0.02182 0.02189 0.02192 0.02195 Eigenvalues --- 0.02197 0.02198 0.02202 0.02204 0.02221 Eigenvalues --- 0.02244 0.02332 0.02897 0.04113 0.06423 Eigenvalues --- 0.07190 0.09213 0.15916 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16009 0.16010 Eigenvalues --- 0.16055 0.16239 0.17285 0.19849 0.21989 Eigenvalues --- 0.22002 0.22073 0.22237 0.23055 0.23688 Eigenvalues --- 0.24014 0.24814 0.27302 0.29312 0.29600 Eigenvalues --- 0.33991 0.34512 0.35375 0.35541 0.35557 Eigenvalues --- 0.35571 0.35573 0.35588 0.35614 0.35630 Eigenvalues --- 0.35772 0.36398 0.40988 0.41552 0.42370 Eigenvalues --- 0.42479 0.42729 0.44755 0.45872 0.46341 Eigenvalues --- 0.46644 0.46883 0.47016 0.47070 0.47690 Eigenvalues --- 0.54210 0.77946 0.96165 Eigenvalue 2 is 3.38D-06 Eigenvector: D10 D12 D8 D9 D11 1 -0.39047 -0.38757 -0.37565 -0.35923 -0.35633 D7 D16 D17 D14 D15 1 -0.34440 -0.15092 -0.14992 0.14949 0.13932 Use linear search instead of GDIIS. RFO step: Lambda=-7.26730097D+01 EMin=-7.26730097D+01 I= 1 Eig= -7.27D+01 Dot1= 3.37D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.37D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 6.86D-05. Skip linear search -- no minimum in search direction. Maximum step size ( 0.365) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.21074072 RMS(Int)= 0.00895487 Iteration 2 RMS(Cart)= 0.01746790 RMS(Int)= 0.00088001 Iteration 3 RMS(Cart)= 0.00014740 RMS(Int)= 0.00087708 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00087708 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92083 0.00031 0.00000 -0.02987 -0.02987 2.89095 R2 2.88222 0.00021 0.00000 0.16093 0.16093 3.04315 R3 2.68967 -0.00012 0.00000 -0.04595 -0.04595 2.64373 R4 2.06535 -0.00005 0.00000 -0.02437 -0.02437 2.04098 R5 2.82265 0.00016 0.00000 -0.19691 -0.19691 2.62574 R6 2.30657 -0.00020 0.00000 0.08758 0.08758 2.39415 R7 2.64749 -0.00010 0.00000 0.11724 0.11724 2.76472 R8 2.65242 -0.00002 0.00000 -0.04574 -0.04531 2.60711 R9 2.62794 -0.00001 0.00000 0.02273 0.02233 2.65027 R10 2.03782 -0.00028 0.00000 -0.10836 -0.10836 1.92947 R11 2.62842 -0.00006 0.00000 -0.00408 -0.00449 2.62393 R12 2.04692 0.00001 0.00000 -0.01494 -0.01494 2.03198 R13 2.63521 -0.00004 0.00000 -0.05491 -0.05493 2.58028 R14 2.04759 -0.00001 0.00000 0.01024 0.01024 2.05783 R15 2.61850 0.00003 0.00000 -0.01181 -0.01140 2.60710 R16 2.04699 -0.00000 0.00000 -0.00616 -0.00616 2.04083 R17 2.04425 -0.00002 0.00000 0.01217 0.01217 2.05643 R18 2.64021 -0.00006 0.00000 -0.07425 -0.07423 2.56598 R19 2.63673 -0.00004 0.00000 0.08147 0.08141 2.71815 R20 2.62785 -0.00006 0.00000 0.04473 0.04479 2.67264 R21 2.04829 0.00003 0.00000 0.03657 0.03657 2.08486 R22 2.63147 0.00005 0.00000 -0.05455 -0.05449 2.57698 R23 2.04748 0.00000 0.00000 -0.00217 -0.00217 2.04530 R24 2.62956 -0.00008 0.00000 0.06948 0.06947 2.69903 R25 2.04729 0.00000 0.00000 0.00269 0.00269 2.04998 R26 2.63073 0.00006 0.00000 -0.07320 -0.07328 2.55745 R27 2.04757 0.00000 0.00000 -0.00428 -0.00428 2.04329 R28 2.04527 -0.00025 0.00000 -0.06123 -0.06123 1.98404 R29 1.82516 -0.00005 0.00000 0.02594 0.02594 1.85110 A1 1.92159 0.00009 0.00000 0.08050 0.08144 2.00302 A2 1.93373 -0.00005 0.00000 -0.10938 -0.11067 1.82306 A3 1.80993 -0.00013 0.00000 0.04624 0.04956 1.85950 A4 1.98587 0.00015 0.00000 0.07428 0.07591 2.06178 A5 1.88742 -0.00020 0.00000 -0.14712 -0.14649 1.74093 A6 1.91651 0.00011 0.00000 0.05148 0.05383 1.97034 A7 2.15520 0.00059 0.00000 0.02131 0.02089 2.17609 A8 2.02482 -0.00028 0.00000 0.07861 0.07800 2.10282 A9 2.10235 -0.00031 0.00000 -0.10203 -0.10230 2.00005 A10 2.16604 0.00033 0.00000 0.06750 0.06723 2.23327 A11 2.04407 -0.00023 0.00000 0.02165 0.02141 2.06548 A12 2.07301 -0.00011 0.00000 -0.08925 -0.08878 1.98422 A13 2.09984 0.00010 0.00000 0.03755 0.03710 2.13694 A14 2.09560 0.00002 0.00000 0.07606 0.07617 2.17177 A15 2.08764 -0.00012 0.00000 -0.11390 -0.11372 1.97392 A16 2.10010 -0.00001 0.00000 -0.03769 -0.03853 2.06157 A17 2.08754 0.00001 0.00000 0.05968 0.06009 2.14763 A18 2.09554 -0.00000 0.00000 -0.02198 -0.02157 2.07398 A19 2.09192 -0.00003 0.00000 0.02668 0.02625 2.11817 A20 2.09591 0.00001 0.00000 0.01230 0.01251 2.10842 A21 2.09536 0.00003 0.00000 -0.03898 -0.03876 2.05660 A22 2.09347 -0.00000 0.00000 -0.00545 -0.00507 2.08839 A23 2.09643 0.00000 0.00000 -0.03894 -0.03914 2.05729 A24 2.09328 0.00000 0.00000 0.04440 0.04421 2.13749 A25 2.10802 0.00006 0.00000 0.06811 0.06892 2.17694 A26 2.07208 -0.00003 0.00000 -0.07473 -0.07513 1.99694 A27 2.10308 -0.00003 0.00000 0.00662 0.00622 2.10930 A28 2.08202 -0.00032 0.00000 -0.13973 -0.13975 1.94227 A29 2.12455 0.00038 0.00000 0.16022 0.16015 2.28470 A30 2.07661 -0.00006 0.00000 -0.02045 -0.02049 2.05612 A31 2.10496 0.00007 0.00000 0.02889 0.02898 2.13395 A32 2.08849 -0.00006 0.00000 -0.00100 -0.00109 2.08740 A33 2.08972 -0.00001 0.00000 -0.02784 -0.02792 2.06180 A34 2.09615 0.00000 0.00000 -0.01554 -0.01544 2.08071 A35 2.09007 -0.00000 0.00000 0.00643 0.00632 2.09639 A36 2.09693 -0.00000 0.00000 0.00897 0.00884 2.10577 A37 2.08755 -0.00005 0.00000 0.00401 0.00407 2.09163 A38 2.09781 0.00002 0.00000 -0.01142 -0.01146 2.08635 A39 2.09781 0.00003 0.00000 0.00738 0.00733 2.10514 A40 2.09914 0.00002 0.00000 -0.00343 -0.00351 2.09563 A41 2.09603 -0.00001 0.00000 -0.00241 -0.00237 2.09366 A42 2.08801 -0.00001 0.00000 0.00584 0.00588 2.09389 A43 2.10191 0.00002 0.00000 0.00644 0.00618 2.10809 A44 2.09416 0.00000 0.00000 0.01738 0.01724 2.11140 A45 2.08708 -0.00002 0.00000 -0.02409 -0.02416 2.06292 A46 1.88702 -0.00018 0.00000 -0.06214 -0.06214 1.82488 D1 -1.52282 -0.00029 0.00000 -0.04109 -0.03821 -1.56103 D2 1.57550 -0.00031 0.00000 -0.09975 -0.09892 1.47658 D3 0.68934 -0.00007 0.00000 0.03471 0.03477 0.72411 D4 -2.49552 -0.00008 0.00000 -0.02394 -0.02594 -2.52146 D5 2.74454 -0.00003 0.00000 0.06876 0.06890 2.81344 D6 -0.44032 -0.00005 0.00000 0.01011 0.00819 -0.43213 D7 -1.44290 0.00035 0.00000 -0.00462 -0.00135 -1.44425 D8 1.70122 0.00030 0.00000 -0.02301 -0.01990 1.68132 D9 2.65765 0.00023 0.00000 0.02056 0.01810 2.67575 D10 -0.48142 0.00018 0.00000 0.00217 -0.00044 -0.48186 D11 0.52344 0.00013 0.00000 0.01235 0.01177 0.53521 D12 -2.61562 0.00008 0.00000 -0.00605 -0.00678 -2.62240 D13 3.04245 -0.00019 0.00000 -0.04439 -0.04335 2.99910 D14 -1.06459 -0.00000 0.00000 0.03267 0.03073 -1.03387 D15 1.05349 -0.00007 0.00000 -0.06835 -0.06745 0.98604 D16 -0.00679 -0.00006 0.00000 -0.00439 -0.00258 -0.00937 D17 3.12220 -0.00004 0.00000 -0.01468 -0.01319 3.10900 D18 -3.10327 -0.00005 0.00000 0.05232 0.05084 -3.05243 D19 0.02571 -0.00003 0.00000 0.04203 0.04023 0.06594 D20 3.12289 -0.00001 0.00000 -0.01865 -0.01853 3.10436 D21 -0.03400 -0.00009 0.00000 -0.04081 -0.04155 -0.07555 D22 -0.00590 -0.00003 0.00000 -0.00897 -0.00902 -0.01492 D23 3.12039 -0.00010 0.00000 -0.03113 -0.03204 3.08836 D24 -3.12732 0.00000 0.00000 0.01002 0.00940 -3.11793 D25 0.01151 -0.00000 0.00000 0.01072 0.01028 0.02179 D26 0.00236 0.00002 0.00000 0.00142 0.00132 0.00368 D27 3.14119 0.00002 0.00000 0.00213 0.00220 -3.13979 D28 0.00540 0.00001 0.00000 0.00789 0.00812 0.01352 D29 -3.14009 -0.00002 0.00000 0.00825 0.00873 -3.13136 D30 -3.12097 0.00008 0.00000 0.02829 0.02725 -3.09372 D31 0.01673 0.00006 0.00000 0.02865 0.02786 0.04459 D32 -0.00125 0.00001 0.00000 0.00106 0.00104 -0.00021 D33 3.13920 -0.00002 0.00000 0.00449 0.00464 -3.13935 D34 -3.13893 0.00004 0.00000 0.00051 0.00027 -3.13866 D35 0.00153 0.00001 0.00000 0.00395 0.00387 0.00539 D36 -0.00230 -0.00001 0.00000 -0.00848 -0.00841 -0.01071 D37 3.14067 -0.00001 0.00000 -0.01351 -0.01342 3.12725 D38 3.14043 0.00001 0.00000 -0.01196 -0.01193 3.12850 D39 0.00021 0.00001 0.00000 -0.01698 -0.01694 -0.01673 D40 0.00172 -0.00000 0.00000 0.00715 0.00708 0.00881 D41 -3.13706 0.00000 0.00000 0.00656 0.00627 -3.13079 D42 -3.14124 -0.00000 0.00000 0.01210 0.01227 -3.12897 D43 0.00316 0.00000 0.00000 0.01151 0.01145 0.01461 D44 3.13708 -0.00013 0.00000 -0.02578 -0.02407 3.11301 D45 -0.00917 -0.00009 0.00000 -0.01249 -0.01092 -0.02009 D46 -0.00697 -0.00007 0.00000 -0.00762 -0.00792 -0.01489 D47 3.12996 -0.00003 0.00000 0.00567 0.00523 3.13519 D48 3.14041 0.00008 0.00000 0.01297 0.01413 -3.12865 D49 0.00831 0.00022 0.00000 0.04621 0.04750 0.05581 D50 0.00133 0.00003 0.00000 -0.00520 -0.00526 -0.00392 D51 -3.13076 0.00017 0.00000 0.02804 0.02811 -3.10266 D52 0.00580 0.00007 0.00000 0.01610 0.01645 0.02225 D53 3.13902 0.00001 0.00000 -0.00195 -0.00182 3.13719 D54 -3.13113 0.00003 0.00000 0.00273 0.00342 -3.12771 D55 0.00209 -0.00003 0.00000 -0.01532 -0.01486 -0.01277 D56 0.00108 -0.00002 0.00000 -0.01162 -0.01159 -0.01051 D57 3.13724 -0.00007 0.00000 -0.01873 -0.01869 3.11855 D58 -3.13211 0.00004 0.00000 0.00652 0.00680 -3.12531 D59 0.00405 -0.00001 0.00000 -0.00060 -0.00030 0.00375 D60 -0.00669 -0.00003 0.00000 -0.00098 -0.00099 -0.00769 D61 3.13604 -0.00005 0.00000 -0.00551 -0.00528 3.13076 D62 3.14033 0.00002 0.00000 0.00619 0.00624 -3.13661 D63 -0.00012 -0.00000 0.00000 0.00166 0.00196 0.00184 D64 0.00549 0.00002 0.00000 0.00942 0.00959 0.01508 D65 3.13763 -0.00012 0.00000 -0.02347 -0.02266 3.11497 D66 -3.13723 0.00005 0.00000 0.01392 0.01386 -3.12337 D67 -0.00510 -0.00009 0.00000 -0.01896 -0.01838 -0.02347 Item Value Threshold Converged? Maximum Force 0.000588 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.727202 0.001800 NO RMS Displacement 0.210675 0.001200 NO Predicted change in Energy=-1.307930D+01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092473 -0.380148 -0.148783 2 6 0 0.042745 -0.496224 1.370629 3 6 0 1.189060 -0.178882 2.088901 4 6 0 2.469437 0.305189 1.572409 5 6 0 3.543828 0.632970 2.412142 6 6 0 3.377098 0.472167 3.781206 7 6 0 2.204148 0.008975 4.304686 8 6 0 1.154285 -0.295829 3.463119 9 1 0 0.207524 -0.656808 3.860043 10 1 0 2.140614 -0.107252 5.376494 11 1 0 4.181867 0.715302 4.473344 12 1 0 4.485754 0.998161 2.043861 13 1 0 2.689634 0.409766 0.580906 14 8 0 -0.960131 -0.796976 2.083998 15 6 0 -0.611720 1.051454 -0.672403 16 6 0 -1.965192 1.138835 -0.607169 17 6 0 -2.664936 2.310408 -0.978679 18 6 0 -1.965059 3.384605 -1.443328 19 6 0 -0.541356 3.318921 -1.536545 20 6 0 0.112055 2.196452 -1.156209 21 1 0 1.156519 2.171180 -1.259963 22 1 0 0.014668 4.165910 -1.914142 23 1 0 -2.498152 4.278215 -1.750044 24 1 0 -3.745072 2.340457 -0.916729 25 1 0 -2.550211 0.275889 -0.246257 26 8 0 1.123051 -0.862903 -0.645420 27 1 0 0.989739 -0.915203 -1.614455 28 1 0 -0.935020 -0.994421 -0.430331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529827 0.000000 3 C 2.586515 1.389481 0.000000 4 C 3.161577 2.563555 1.463029 0.000000 5 C 4.561515 3.823272 2.511677 1.402464 0.000000 6 C 5.311231 4.226887 2.841703 2.393849 1.388522 7 C 5.025859 3.679073 2.444463 2.761061 2.401215 8 C 3.821957 2.377855 1.379624 2.380259 2.770764 9 H 4.029543 2.500024 2.080569 3.357820 3.858868 10 H 5.965722 4.538646 3.423282 3.840481 3.362191 11 H 6.390152 5.312905 3.929635 3.393528 2.159266 12 H 5.259998 4.735689 3.500807 2.183577 1.075277 13 H 2.982705 2.906974 2.207323 1.021029 2.032951 14 O 2.431437 1.266929 2.236311 3.638465 4.736884 15 C 1.610366 2.645300 3.518712 3.884536 5.192121 16 C 2.454486 3.258360 4.353673 5.011134 6.302494 17 C 3.813841 4.552798 5.519048 6.073775 7.270503 18 C 4.399521 5.197159 5.926512 6.184031 7.265258 19 C 3.976241 4.831994 5.326614 5.273808 6.284519 20 C 2.774096 3.693267 4.163279 4.071792 5.191788 21 H 3.050242 3.908395 4.091300 3.637034 4.642164 22 H 4.877972 5.703157 6.023352 5.752139 6.607069 23 H 5.481941 6.244199 6.942531 7.176391 8.192504 24 H 4.618757 5.256075 6.302899 6.997018 8.192982 25 H 2.545656 3.151809 4.431921 5.339033 6.658220 26 O 1.399000 2.316456 2.819353 2.845340 4.176898 27 H 1.898857 3.159599 3.781103 3.719538 5.013351 28 H 1.080040 2.108953 3.394605 4.158158 5.548705 6 7 8 9 10 6 C 0.000000 7 C 1.365426 0.000000 8 C 2.373161 1.379620 0.000000 9 H 3.365560 2.151158 1.088214 0.000000 10 H 2.099896 1.079963 2.160882 2.517632 0.000000 11 H 1.088955 2.106826 3.348013 4.249026 2.378863 12 H 2.127006 3.360884 3.845437 4.933628 4.222329 13 H 3.273900 3.776620 3.341004 4.248668 4.854523 14 O 4.827297 3.948883 2.573690 2.130118 4.575027 15 C 6.006736 5.812683 4.694304 4.912472 6.745895 16 C 6.945671 6.541123 5.325096 5.282140 7.363056 17 C 7.908338 7.544436 6.411591 6.361495 8.326261 18 C 8.019769 7.862368 6.881070 7.012765 8.692502 19 C 7.192828 7.253517 6.398301 6.744657 8.168337 20 C 6.165366 6.243659 5.351252 5.771740 7.217917 21 H 5.764634 6.061186 5.328569 5.925586 7.085356 22 H 7.575399 7.794084 7.079603 7.525756 8.713951 23 H 8.921844 8.774838 7.838319 7.946585 9.567551 24 H 8.734210 8.251800 7.080733 6.886520 8.957524 25 H 7.168820 6.586824 5.273484 5.033560 7.332528 26 O 5.143750 5.141254 4.147607 4.602158 6.153852 27 H 6.061142 6.112701 5.117857 5.536131 7.130965 28 H 6.203409 5.769017 4.473498 4.452718 6.630672 11 12 13 14 15 11 H 0.000000 12 H 2.464700 0.000000 13 H 4.179854 2.390082 0.000000 14 O 5.868228 5.734265 4.127505 0.000000 15 C 7.040610 5.776259 3.589078 3.337039 0.000000 16 C 7.986071 6.975847 4.859060 3.464086 1.357858 17 C 8.896495 7.873379 5.892042 4.684249 2.427852 18 C 8.939625 7.711588 5.883312 5.562152 2.805254 19 C 8.075050 6.593714 4.835915 5.497664 2.427571 20 C 7.102749 5.550278 3.585210 4.539729 1.438381 21 H 6.644029 4.834774 2.973520 4.946942 2.173863 22 H 8.370916 6.759514 5.243027 6.447139 3.410882 23 H 9.800386 8.598105 6.878325 6.543925 3.889978 24 H 9.722674 8.849483 6.883017 5.157882 3.396929 25 H 8.233383 7.434455 5.306420 3.018192 2.130927 26 O 6.168374 4.690796 2.361725 3.434198 2.583587 27 H 7.064667 5.409839 3.076491 4.182645 2.705525 28 H 7.290522 6.283056 4.016523 2.522194 2.085360 16 17 18 19 20 16 C 0.000000 17 C 1.414300 0.000000 18 C 2.396382 1.363681 0.000000 19 C 2.764747 2.416176 1.428263 0.000000 20 C 2.394777 2.784992 2.410093 1.353343 0.000000 21 H 3.352156 3.834321 3.354142 2.067990 1.049908 22 H 3.845934 3.390907 2.179775 1.081264 2.112513 23 H 3.383182 2.120161 1.084805 2.189721 3.391100 24 H 2.169723 1.082329 2.129788 3.406664 3.867237 25 H 1.103259 2.165380 3.382232 3.867866 3.406499 26 O 3.680443 4.952758 5.311723 4.588247 3.262311 27 H 3.737019 4.915834 5.220006 4.503124 3.265381 28 H 2.375564 3.770303 4.611183 4.470302 3.435831 21 22 23 24 25 21 H 0.000000 22 H 2.389711 0.000000 23 H 4.246928 2.520675 0.000000 24 H 4.916508 4.296830 2.450332 0.000000 25 H 4.284807 4.949010 4.275827 2.477835 0.000000 26 O 3.095875 5.303502 6.384701 5.833845 3.866398 27 H 3.111148 5.182498 6.257424 5.788314 3.977676 28 H 3.883793 5.452762 5.655591 4.387982 2.063108 26 27 28 26 O 0.000000 27 H 0.979559 0.000000 28 H 2.073455 2.261221 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 0.607301 0.809034 -1.185779 2 6 0 -0.577060 1.205278 -0.302236 3 6 0 -1.677647 0.396756 -0.045997 4 6 0 -1.941714 -0.950491 -0.551615 5 6 0 -3.078467 -1.683617 -0.181174 6 6 0 -3.986137 -1.090023 0.685876 7 6 0 -3.786333 0.171082 1.169696 8 6 0 -2.655368 0.871364 0.803809 9 1 0 -2.471649 1.873678 1.185681 10 1 0 -4.535165 0.583152 1.829824 11 1 0 -4.882469 -1.620470 1.003738 12 1 0 -3.277635 -2.677679 -0.539492 13 1 0 -1.350477 -1.440888 -1.224259 14 8 0 -0.557462 2.291398 0.349738 15 6 0 1.805931 0.062081 -0.412071 16 6 0 2.633783 0.953180 0.191571 17 6 0 3.745967 0.546607 0.964870 18 6 0 4.017465 -0.783681 1.092339 19 6 0 3.173155 -1.745319 0.458047 20 6 0 2.101165 -1.337470 -0.260309 21 1 0 1.514579 -2.067937 -0.734274 22 1 0 3.392451 -2.800150 0.549542 23 1 0 4.881655 -1.100548 1.666425 24 1 0 4.385585 1.287114 1.427442 25 1 0 2.438464 2.034197 0.089438 26 8 0 0.024879 0.162081 -2.280967 27 1 0 0.764456 0.026755 -2.908858 28 1 0 1.108627 1.726262 -1.457534 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0305389 0.3095373 0.2906853 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1000.2574409760 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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= 504 RedAO= T EigKep= 1.04D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632224/Gau-9355.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.997642 0.067251 -0.010033 -0.009380 Ang= 7.87 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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= 14493612. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 504. Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 531 504. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 504. Iteration 1 A^-1*A deviation from orthogonality is 5.73D-15 for 2147 2132. Error on total polarization charges = 0.01788 SCF Done: E(RB3LYP) = -691.327377224 A.U. after 15 cycles NFock= 15 Conv=0.61D-08 -V/T= 2.0038 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 -0.003887512 0.025680396 0.004725573 2 6 -0.086635792 -0.003417418 0.014295685 3 6 0.106616226 0.031571000 0.006524327 4 6 -0.011153614 -0.006785089 0.045827544 5 6 -0.024734229 -0.008113537 0.003438816 6 6 0.024432756 0.009147915 0.005395587 7 6 -0.008104155 -0.003580395 0.004262229 8 6 -0.022057099 -0.010464361 0.023719102 9 1 0.006464226 0.001796250 0.004113391 10 1 -0.005949177 -0.001736307 0.001462859 11 1 0.000418193 -0.000035736 -0.004124405 12 1 0.001849166 0.000856029 -0.007534720 13 1 -0.002292109 0.002836475 -0.050132305 14 8 0.015883237 0.001948081 -0.046071533 15 6 0.028642460 -0.006864253 0.008744147 16 6 -0.039045770 0.001763450 0.003401227 17 6 0.002101132 -0.017420798 0.004776081 18 6 0.019774787 0.013560455 -0.006498002 19 6 -0.033351692 0.017252692 -0.004205834 20 6 -0.010436387 -0.040868627 0.015308809 21 1 0.025788081 -0.004040889 0.000602389 22 1 0.000122151 0.001330256 -0.000582294 23 1 0.002670545 0.000682134 -0.000094207 24 1 -0.000502185 -0.000664187 0.000670876 25 1 0.005642877 0.009741043 -0.004197739 26 8 -0.000934979 0.000569508 -0.034183745 27 1 0.009405024 -0.002330711 0.010128465 28 1 -0.000726162 -0.012413378 0.000227674 ------------------------------------------------------------------- Cartesian Forces: Max 0.106616226 RMS 0.021839788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074595061 RMS 0.013200374 Search for a local minimum. Step number 16 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 15 16 14 ITU= 0 -1 1 -1 1 1 1 1 1 1 -1 0 -1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00211 0.01024 0.01199 0.01554 Eigenvalues --- 0.01847 0.02112 0.02161 0.02168 0.02173 Eigenvalues --- 0.02183 0.02186 0.02190 0.02192 0.02195 Eigenvalues --- 0.02198 0.02200 0.02204 0.02212 0.02223 Eigenvalues --- 0.02254 0.02939 0.03801 0.06102 0.07022 Eigenvalues --- 0.08513 0.15384 0.15900 0.15990 0.15994 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16009 Eigenvalues --- 0.16053 0.16744 0.18752 0.21324 0.21972 Eigenvalues --- 0.22016 0.22099 0.22166 0.23085 0.23673 Eigenvalues --- 0.24623 0.25157 0.27589 0.29212 0.31022 Eigenvalues --- 0.34017 0.35368 0.35486 0.35556 0.35570 Eigenvalues --- 0.35573 0.35580 0.35613 0.35626 0.35699 Eigenvalues --- 0.36043 0.39297 0.41029 0.41714 0.42390 Eigenvalues --- 0.42743 0.43279 0.45041 0.45911 0.46563 Eigenvalues --- 0.46831 0.46891 0.47019 0.47665 0.48148 Eigenvalues --- 0.54258 0.82769 0.95743 RFO step: Lambda=-4.23032900D-04 EMin= 6.13727902D-06 Quartic linear search produced a step of -0.99640. Iteration 1 RMS(Cart)= 0.31812651 RMS(Int)= 0.06834826 Iteration 2 RMS(Cart)= 0.14935778 RMS(Int)= 0.02403501 Iteration 3 RMS(Cart)= 0.08094762 RMS(Int)= 0.00220593 Iteration 4 RMS(Cart)= 0.00357261 RMS(Int)= 0.00063554 Iteration 5 RMS(Cart)= 0.00000557 RMS(Int)= 0.00063553 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00063553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89095 -0.00034 0.03036 0.00291 0.03327 2.92422 R2 3.04315 -0.02898 -0.15927 0.01213 -0.14714 2.89601 R3 2.64373 0.01651 0.04477 -0.01030 0.03446 2.67819 R4 2.04098 0.00757 0.02391 0.00263 0.02655 2.06753 R5 2.62574 0.07460 0.19652 -0.01087 0.18565 2.81139 R6 2.39415 -0.03898 -0.08830 0.00306 -0.08524 2.30891 R7 2.76472 -0.03045 -0.11816 0.00140 -0.11672 2.64801 R8 2.60711 0.02690 0.04462 -0.00254 0.04211 2.64922 R9 2.65027 -0.01210 -0.02267 0.00058 -0.02207 2.62820 R10 1.92947 0.04848 0.10814 -0.00259 0.10555 2.03501 R11 2.62393 0.00770 0.00492 -0.00063 0.00426 2.62818 R12 2.03198 0.00449 0.01494 -0.00032 0.01462 2.04660 R13 2.58028 0.02219 0.05475 -0.00071 0.05400 2.63428 R14 2.05783 -0.00232 -0.01024 -0.00010 -0.01033 2.04749 R15 2.60710 0.00369 0.01175 0.00042 0.01215 2.61926 R16 2.04083 0.00199 0.00620 -0.00020 0.00600 2.04683 R17 2.05643 -0.00472 -0.01223 0.00064 -0.01159 2.04484 R18 2.56598 0.02644 0.07629 -0.00162 0.07471 2.64069 R19 2.71815 -0.02416 -0.08314 -0.00324 -0.08633 2.63182 R20 2.67264 -0.00751 -0.04652 -0.00129 -0.04782 2.62482 R21 2.08486 -0.01199 -0.03637 0.00007 -0.03630 2.04856 R22 2.57698 0.01529 0.05594 0.00140 0.05728 2.63427 R23 2.04530 0.00052 0.00218 0.00024 0.00242 2.04773 R24 2.69903 -0.01676 -0.07107 -0.00153 -0.07265 2.62638 R25 2.04998 -0.00072 -0.00271 -0.00007 -0.00278 2.04721 R26 2.55745 0.02576 0.07500 0.00183 0.07684 2.63428 R27 2.04329 0.00131 0.00430 0.00016 0.00446 2.04776 R28 1.98404 0.02569 0.06075 0.00051 0.06126 2.04530 R29 1.85110 -0.01118 -0.02570 -0.00021 -0.02591 1.82519 A1 2.00302 -0.01626 -0.08015 0.00098 -0.07946 1.92356 A2 1.82306 0.02188 0.10119 -0.00409 0.09584 1.91891 A3 1.85950 -0.00344 -0.05280 0.01151 -0.04140 1.81810 A4 2.06178 -0.01081 -0.06714 -0.01712 -0.08434 1.97744 A5 1.74093 0.01368 0.14887 0.01142 0.16095 1.90188 A6 1.97034 -0.00663 -0.05443 0.00090 -0.05316 1.91718 A7 2.17609 -0.01392 -0.02987 -0.00521 -0.03558 2.14051 A8 2.10282 -0.02731 -0.07229 0.00685 -0.06595 2.03687 A9 2.00005 0.04140 0.10555 0.00055 0.10562 2.10567 A10 2.23327 -0.02661 -0.07142 -0.00869 -0.08017 2.15310 A11 2.06548 0.01235 -0.01869 0.00651 -0.01224 2.05325 A12 1.98422 0.01425 0.09021 0.00218 0.09250 2.07673 A13 2.13694 -0.00218 -0.03749 -0.00034 -0.03794 2.09901 A14 2.17177 -0.01154 -0.07752 0.00657 -0.07121 2.10056 A15 1.97392 0.01374 0.11548 -0.00554 0.10967 2.08359 A16 2.06157 0.01105 0.03814 -0.00221 0.03596 2.09753 A17 2.14763 -0.01200 -0.06008 0.00170 -0.05840 2.08923 A18 2.07398 0.00095 0.02194 0.00051 0.02244 2.09641 A19 2.11817 -0.00740 -0.02589 0.00199 -0.02395 2.09422 A20 2.10842 0.00020 -0.01296 -0.00167 -0.01461 2.09381 A21 2.05660 0.00720 0.03886 -0.00032 0.03856 2.09515 A22 2.08839 -0.00348 0.00505 0.00059 0.00560 2.09399 A23 2.05729 0.00789 0.03959 -0.00078 0.03882 2.09611 A24 2.13749 -0.00442 -0.04463 0.00019 -0.04442 2.09308 A25 2.17694 -0.01225 -0.06989 -0.00222 -0.07207 2.10486 A26 1.99694 0.01260 0.07620 0.00158 0.07776 2.07471 A27 2.10930 -0.00035 -0.00631 0.00064 -0.00569 2.10361 A28 1.94227 0.02729 0.13476 0.01170 0.14587 2.08813 A29 2.28470 -0.03138 -0.15474 -0.01335 -0.16841 2.11629 A30 2.05612 0.00409 0.02007 0.00213 0.02198 2.07810 A31 2.13395 -0.00549 -0.02894 -0.00251 -0.03133 2.10261 A32 2.08740 0.00361 0.00067 0.00149 0.00209 2.08950 A33 2.06180 0.00188 0.02830 0.00104 0.02926 2.09107 A34 2.08071 0.00200 0.01598 0.00223 0.01817 2.09889 A35 2.09639 -0.00187 -0.00654 -0.00065 -0.00724 2.08915 A36 2.10577 -0.00012 -0.00916 -0.00141 -0.01062 2.09515 A37 2.09163 -0.00117 -0.00487 -0.00101 -0.00592 2.08570 A38 2.08635 0.00329 0.01168 -0.00056 0.01112 2.09746 A39 2.10514 -0.00212 -0.00676 0.00164 -0.00512 2.10002 A40 2.09563 0.00302 0.00410 -0.00114 0.00301 2.09864 A41 2.09366 -0.00216 0.00270 0.00147 0.00415 2.09780 A42 2.09389 -0.00086 -0.00679 -0.00034 -0.00715 2.08674 A43 2.10809 -0.00244 -0.00617 0.00053 -0.00567 2.10243 A44 2.11140 -0.00303 -0.01712 -0.00386 -0.02122 2.09018 A45 2.06292 0.00550 0.02401 0.00388 0.02765 2.09057 A46 1.82488 0.01567 0.06524 -0.00281 0.06243 1.88731 D1 -1.56103 0.00403 0.09942 -0.00040 0.09929 -1.46174 D2 1.47658 0.00846 0.16008 0.02664 0.18611 1.66269 D3 0.72411 -0.00411 0.03175 -0.02580 0.00611 0.73022 D4 -2.52146 0.00032 0.09241 0.00124 0.09292 -2.42854 D5 2.81344 -0.00259 -0.00931 -0.02140 -0.02980 2.78364 D6 -0.43213 0.00184 0.05136 0.00564 0.05701 -0.37512 D7 -1.44425 0.00258 0.17369 0.27356 0.44803 -0.99623 D8 1.68132 0.00273 0.19307 0.31056 0.50369 2.18502 D9 2.67575 -0.00389 0.15917 0.29425 0.45286 3.12861 D10 -0.48186 -0.00375 0.17856 0.33126 0.50852 0.02666 D11 0.53521 0.00017 0.15863 0.29397 0.45348 0.98869 D12 -2.62240 0.00032 0.17802 0.33097 0.50914 -2.11326 D13 2.99910 0.00547 0.02102 -0.16304 -0.14189 2.85721 D14 -1.03387 -0.00540 -0.05226 -0.17842 -0.23121 -1.26508 D15 0.98604 -0.00012 0.05466 -0.17475 -0.11970 0.86634 D16 -0.00937 0.00160 0.01967 0.17727 0.19754 0.18817 D17 3.10900 0.00155 0.02692 0.17711 0.20472 -2.96946 D18 -3.05243 0.00087 -0.03376 0.15129 0.11683 -2.93560 D19 0.06594 0.00081 -0.02651 0.15112 0.12402 0.18996 D20 3.10436 -0.00009 0.01613 0.00114 0.01754 3.12190 D21 -0.07555 0.00112 0.03982 0.02492 0.06396 -0.01159 D22 -0.01492 -0.00005 0.01002 0.00123 0.01146 -0.00346 D23 3.08836 0.00117 0.03371 0.02502 0.05788 -3.13695 D24 -3.11793 0.00059 -0.00761 -0.00322 -0.01116 -3.12908 D25 0.02179 0.00045 -0.00781 0.00141 -0.00651 0.01528 D26 0.00368 0.00000 -0.00276 -0.00352 -0.00648 -0.00280 D27 -3.13979 -0.00014 -0.00296 0.00112 -0.00183 3.14156 D28 0.01352 0.00008 -0.00821 0.00246 -0.00558 0.00794 D29 -3.13136 -0.00001 -0.00886 0.00249 -0.00609 -3.13745 D30 -3.09372 -0.00054 -0.02798 -0.01910 -0.04796 3.14151 D31 0.04459 -0.00062 -0.02864 -0.01907 -0.04847 -0.00388 D32 -0.00021 -0.00010 -0.00147 -0.00427 -0.00594 -0.00615 D33 -3.13935 -0.00020 -0.00559 -0.00567 -0.01132 3.13252 D34 -3.13866 0.00001 -0.00065 -0.00430 -0.00527 3.13926 D35 0.00539 -0.00009 -0.00478 -0.00570 -0.01065 -0.00526 D36 -0.01071 0.00009 0.00840 0.00222 0.01060 -0.00010 D37 3.12725 0.00025 0.01451 0.00295 0.01746 -3.13848 D38 3.12850 0.00018 0.01246 0.00358 0.01591 -3.13877 D39 -0.01673 0.00034 0.01856 0.00431 0.02277 0.00604 D40 0.00881 -0.00002 -0.00614 0.00196 -0.00422 0.00458 D41 -3.13079 0.00012 -0.00602 -0.00296 -0.00903 -3.13982 D42 -3.12897 -0.00021 -0.01241 0.00120 -0.01125 -3.14022 D43 0.01461 -0.00007 -0.01229 -0.00372 -0.01605 -0.00144 D44 3.11301 0.00007 0.02088 0.04088 0.06528 -3.10489 D45 -0.02009 -0.00022 0.01049 0.03917 0.05266 0.03257 D46 -0.01489 0.00034 0.00392 0.00943 0.01282 -0.00208 D47 3.13519 0.00006 -0.00647 0.00772 0.00020 3.13538 D48 -3.12865 -0.00034 -0.01276 -0.03976 -0.04970 3.10484 D49 0.05581 -0.00116 -0.04393 -0.05488 -0.09631 -0.04050 D50 -0.00392 -0.00004 0.00747 -0.00072 0.00659 0.00267 D51 -3.10266 -0.00086 -0.02369 -0.01584 -0.04002 3.14051 D52 0.02225 -0.00045 -0.01407 -0.00921 -0.02256 -0.00032 D53 3.13719 0.00003 0.00486 -0.00163 0.00338 3.14057 D54 -3.12771 -0.00016 -0.00380 -0.00752 -0.01006 -3.13777 D55 -0.01277 0.00032 0.01514 0.00006 0.01588 0.00311 D56 -0.01051 0.00024 0.01266 0.00015 0.01264 0.00213 D57 3.11855 0.00038 0.01857 0.00628 0.02465 -3.13999 D58 -3.12531 -0.00022 -0.00639 -0.00748 -0.01344 -3.13875 D59 0.00375 -0.00008 -0.00048 -0.00135 -0.00144 0.00232 D60 -0.00769 -0.00007 -0.00186 0.00825 0.00615 -0.00154 D61 3.13076 0.00012 0.00266 0.00440 0.00733 3.13809 D62 -3.13661 -0.00025 -0.00790 0.00207 -0.00600 3.14058 D63 0.00184 -0.00006 -0.00338 -0.00178 -0.00481 -0.00298 D64 0.01508 -0.00004 -0.00839 -0.00797 -0.01595 -0.00087 D65 3.11497 0.00056 0.02167 0.00655 0.02949 -3.13872 D66 -3.12337 -0.00023 -0.01290 -0.00413 -0.01715 -3.14052 D67 -0.02347 0.00037 0.01716 0.01040 0.02830 0.00482 Item Value Threshold Converged? Maximum Force 0.074595 0.000450 NO RMS Force 0.013200 0.000300 NO Maximum Displacement 1.441298 0.001800 NO RMS Displacement 0.447596 0.001200 NO Predicted change in Energy=-5.813258D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058648 -0.483086 -0.266308 2 6 0 -0.024823 -0.654497 1.271229 3 6 0 1.103832 -0.166158 2.108473 4 6 0 2.116326 0.672547 1.623729 5 6 0 3.129549 1.109715 2.470221 6 6 0 3.149458 0.709232 3.801939 7 6 0 2.147896 -0.126684 4.293216 8 6 0 1.132570 -0.558200 3.454143 9 1 0 0.349764 -1.205865 3.826495 10 1 0 2.160088 -0.437324 5.330779 11 1 0 3.945099 1.045077 4.456236 12 1 0 3.905447 1.760863 2.086943 13 1 0 2.113395 0.990652 0.594906 14 8 0 -0.989427 -1.201678 1.784051 15 6 0 -0.590932 0.906554 -0.632551 16 6 0 -1.850077 1.306424 -0.177172 17 6 0 -2.367826 2.544736 -0.534710 18 6 0 -1.634734 3.402919 -1.352830 19 6 0 -0.382809 3.009154 -1.810249 20 6 0 0.136556 1.766101 -1.452030 21 1 0 1.113427 1.468145 -1.810327 22 1 0 0.195300 3.666036 -2.449423 23 1 0 -2.039186 4.369046 -1.629656 24 1 0 -3.345975 2.841757 -0.175242 25 1 0 -2.427924 0.643305 0.456491 26 8 0 1.221099 -0.754717 -0.811305 27 1 0 1.119537 -0.895342 -1.761448 28 1 0 -0.774277 -1.238500 -0.604322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547431 0.000000 3 C 2.662966 1.487722 0.000000 4 C 3.104552 2.543585 1.401266 0.000000 5 C 4.493352 3.807899 2.421207 1.390786 0.000000 6 C 5.316409 4.282559 2.796197 2.411080 1.390775 7 C 5.077905 3.759216 2.421721 2.786741 2.411563 8 C 3.907223 2.472640 1.401909 2.415145 2.781719 9 H 4.176152 2.640778 2.145043 3.391364 3.863754 10 H 6.020985 4.615295 3.401832 3.869877 3.393519 11 H 6.377123 5.365921 3.879675 3.392091 2.147919 12 H 5.127100 4.684697 3.400430 2.144750 1.083012 13 H 2.762492 2.781350 2.155994 1.076883 2.136248 14 O 2.363619 1.221824 2.357813 3.630995 4.772769 15 C 1.532502 2.526210 3.396491 3.531969 4.848758 16 C 2.533676 3.045428 4.014755 4.401977 5.643055 17 C 3.817335 4.357312 5.136904 5.317102 6.427288 18 C 4.331929 5.093145 5.676150 5.512285 6.524791 19 C 3.832046 4.800625 5.258241 4.847434 5.853798 20 C 2.550075 3.647119 4.164904 3.817806 4.977239 21 H 2.750465 3.911164 4.245943 3.664904 4.745136 22 H 4.695284 5.706024 6.023749 5.407577 6.272758 23 H 5.415204 6.140747 6.664852 6.443361 7.358537 24 H 4.676472 5.034493 5.836411 6.146422 7.206307 25 H 2.721151 2.850084 3.982158 4.691856 5.929431 26 O 1.417236 2.428850 2.980815 2.961065 4.229268 27 H 1.947696 3.250337 3.938050 3.861513 5.095824 28 H 1.094088 2.102482 3.469362 4.119697 5.496070 6 7 8 9 10 6 C 0.000000 7 C 1.394000 0.000000 8 C 2.407319 1.386051 0.000000 9 H 3.392121 2.148427 1.082082 0.000000 10 H 2.151929 1.083135 2.142934 2.476044 0.000000 11 H 1.083485 2.151636 3.388953 4.288327 2.479638 12 H 2.149107 3.394034 3.864730 4.946757 4.289613 13 H 3.381965 3.863564 3.396497 4.286986 4.946695 14 O 4.985360 4.158644 2.775994 2.442341 4.804473 15 C 5.804667 5.729917 4.670870 5.022979 6.703389 16 C 6.417579 6.166196 5.055636 5.213469 7.032753 17 C 7.253691 7.130015 6.147514 6.361794 7.987406 18 C 7.531009 7.657952 6.815821 7.211417 8.591785 19 C 7.018775 7.313702 6.537294 7.076435 8.326993 20 C 6.148068 6.374636 5.519506 6.061424 7.413249 21 H 6.018214 6.392718 5.641017 6.285481 7.464697 22 H 7.519924 7.978756 7.319476 7.946472 9.012741 23 H 8.355746 8.533679 7.757758 8.158205 9.443662 24 H 7.909254 7.678632 6.692497 6.786430 8.448987 25 H 6.504119 6.020920 4.806938 4.742564 6.780582 26 O 5.209965 5.225851 4.270890 4.740459 6.221546 27 H 6.135675 6.189290 5.226492 5.649255 7.182771 28 H 6.213252 5.810431 4.535418 4.571288 6.669168 11 12 13 14 15 11 H 0.000000 12 H 2.475373 0.000000 13 H 4.274105 2.455779 0.000000 14 O 6.044669 5.729589 3.980939 0.000000 15 C 6.818396 5.323807 2.971045 3.231626 0.000000 16 C 7.424342 6.201516 4.050300 3.298135 1.397395 17 C 8.186058 6.844084 4.875711 4.616520 2.418794 18 C 8.392807 6.724730 4.864276 5.608810 2.800029 19 C 7.864936 5.927518 4.011254 5.569388 2.418928 20 C 7.066292 5.170000 2.949434 4.532964 1.392697 21 H 6.889642 4.803100 2.648222 4.946665 2.146481 22 H 8.283631 6.162263 4.483827 6.559002 3.396163 23 H 9.159614 7.480267 5.797082 6.617277 3.883363 24 H 8.822608 7.672610 5.815879 5.073610 3.397705 25 H 7.534906 6.634675 4.556686 2.689917 2.151709 26 O 6.197292 4.683344 2.412454 3.438324 2.464799 27 H 7.099902 5.443053 3.177597 4.136681 2.728909 28 H 7.286733 6.175671 3.840041 2.398327 2.153061 16 17 18 19 20 16 C 0.000000 17 C 1.388997 0.000000 18 C 2.413262 1.393995 0.000000 19 C 2.778328 2.404782 1.389820 0.000000 20 C 2.404844 2.778430 2.413811 1.394002 0.000000 21 H 3.387581 3.860747 3.391908 2.147890 1.082327 22 H 3.861924 3.390141 2.149598 1.083626 2.146624 23 H 3.394867 2.152909 1.083336 2.150699 3.397165 24 H 2.143586 1.083612 2.151735 3.388455 3.862026 25 H 1.084050 2.145118 3.393857 3.862364 3.388168 26 O 3.752672 4.882957 5.072964 4.211548 2.818028 27 H 4.021979 5.049824 5.121330 4.183840 2.853992 28 H 2.795791 4.105742 4.779479 4.432841 3.252053 21 22 23 24 25 21 H 0.000000 22 H 2.466196 0.000000 23 H 4.287988 2.481768 0.000000 24 H 4.944348 4.288585 2.481054 0.000000 25 H 4.284856 4.945962 4.287689 2.464771 0.000000 26 O 2.439416 4.824805 6.127977 5.847851 4.108180 27 H 2.364000 4.704645 6.140740 6.035127 4.457709 28 H 3.513375 5.329066 5.839168 4.842132 2.720490 26 27 28 26 O 0.000000 27 H 0.965847 0.000000 28 H 2.063592 2.245713 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 0.641360 1.061013 -1.122453 2 6 0 -0.582508 1.344879 -0.219065 3 6 0 -1.662178 0.346510 0.006524 4 6 0 -1.566969 -0.994274 -0.389430 5 6 0 -2.607171 -1.878782 -0.125025 6 6 0 -3.753342 -1.435538 0.526191 7 6 0 -3.858541 -0.103130 0.922242 8 6 0 -2.820619 0.779279 0.666882 9 1 0 -2.892146 1.815035 0.971833 10 1 0 -4.749173 0.243285 1.432098 11 1 0 -4.565127 -2.125640 0.722927 12 1 0 -2.522378 -2.914004 -0.431686 13 1 0 -0.685330 -1.351293 -0.894335 14 8 0 -0.619769 2.436825 0.327853 15 6 0 1.716865 0.305058 -0.334809 16 6 0 2.231410 0.860033 0.839907 17 6 0 3.237383 0.210667 1.543934 18 6 0 3.744507 -1.003937 1.084823 19 6 0 3.237752 -1.559156 -0.084165 20 6 0 2.228644 -0.907146 -0.791149 21 1 0 1.837620 -1.347596 -1.699188 22 1 0 3.626007 -2.501207 -0.453004 23 1 0 4.528070 -1.510005 1.635768 24 1 0 3.627917 0.652779 2.452909 25 1 0 1.844840 1.806025 1.201606 26 8 0 0.228350 0.385243 -2.297747 27 1 0 0.940577 0.448708 -2.947028 28 1 0 1.020917 2.054520 -1.379181 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9530444 0.3359838 0.3135339 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1009.4447843002 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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= 504 RedAO= T EigKep= 1.04D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/632224/Gau-9355.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999721 0.006669 0.010009 -0.020316 Ang= 2.71 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.996841 -0.073026 0.020892 -0.023204 Ang= -9.11 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= 14139723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 702. Iteration 1 A*A^-1 deviation from orthogonality is 5.02D-15 for 1238 697. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 152. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-14 for 1964 1959. Error on total polarization charges = 0.01777 SCF Done: E(RB3LYP) = -691.367800844 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0041 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 -0.000038334 0.003680694 0.003896981 2 6 -0.002693145 -0.003260106 -0.001436697 3 6 0.001880627 0.001066909 -0.000989396 4 6 -0.000476155 -0.000054148 0.001938649 5 6 -0.000645136 -0.000232546 -0.000758833 6 6 0.000509676 -0.000014520 0.000352960 7 6 -0.000214776 -0.000046742 0.000286461 8 6 0.000100419 -0.000128729 0.000407856 9 1 0.000019365 0.000074158 -0.000106780 10 1 0.000145430 -0.000190191 -0.000010844 11 1 -0.000112743 0.000086507 0.000141250 12 1 -0.000041337 0.000134533 -0.000000565 13 1 -0.000097375 -0.000071446 -0.001993588 14 8 0.000837253 0.001069386 -0.000775922 15 6 -0.001334350 -0.002298088 -0.000548614 16 6 -0.000393161 -0.000296782 -0.000281146 17 6 -0.000249057 0.000993784 0.000143238 18 6 -0.000364992 -0.000161467 0.000377533 19 6 0.000321710 -0.000460414 -0.000035967 20 6 0.000448111 0.000647290 0.000316454 21 1 0.000010372 0.000410252 -0.000130681 22 1 -0.000039000 0.000054262 0.000034526 23 1 -0.000000186 -0.000018751 -0.000107489 24 1 0.000010854 0.000008111 0.000008029 25 1 -0.000098030 0.000277164 -0.000225135 26 8 0.002161591 -0.001742299 -0.001424117 27 1 0.000659675 -0.000552121 0.000640615 28 1 -0.000307308 0.001025304 0.000281219 ------------------------------------------------------------------- Cartesian Forces: Max 0.003896981 RMS 0.001030441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003955924 RMS 0.000744460 Search for a local minimum. Step number 17 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 13 15 17 14 DE= 1.05D-04 DEPred=-5.81D-04 R=-1.80D-01 Trust test=-1.80D-01 RLast= 8.79D-01 DXMaxT set to 1.82D-01 ITU= -1 0 -1 1 -1 1 1 1 1 1 1 -1 0 -1 0 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.58381. Iteration 1 RMS(Cart)= 0.14592838 RMS(Int)= 0.00570878 Iteration 2 RMS(Cart)= 0.00983909 RMS(Int)= 0.00002456 Iteration 3 RMS(Cart)= 0.00003833 RMS(Int)= 0.00001425 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92422 -0.00278 -0.00163 0.00000 -0.00163 2.92259 R2 2.89601 -0.00007 -0.00742 0.00000 -0.00742 2.88859 R3 2.67819 0.00329 0.00611 0.00000 0.00611 2.68430 R4 2.06753 -0.00059 -0.00149 0.00000 -0.00149 2.06604 R5 2.81139 0.00060 0.00676 0.00000 0.00676 2.81815 R6 2.30891 -0.00147 -0.00198 0.00000 -0.00198 2.30694 R7 2.64801 -0.00094 -0.00109 0.00000 -0.00110 2.64691 R8 2.64922 0.00040 0.00156 0.00000 0.00156 2.65078 R9 2.62820 -0.00048 -0.00040 0.00000 -0.00040 2.62780 R10 2.03501 0.00188 0.00174 0.00000 0.00174 2.03676 R11 2.62818 0.00070 0.00040 0.00000 0.00040 2.62858 R12 2.04660 0.00005 0.00022 0.00000 0.00022 2.04682 R13 2.63428 0.00034 0.00056 0.00000 0.00056 2.63484 R14 2.04749 0.00003 0.00004 0.00000 0.00004 2.04753 R15 2.61926 0.00014 -0.00021 0.00000 -0.00021 2.61905 R16 2.04683 0.00004 0.00013 0.00000 0.00013 2.04696 R17 2.04484 -0.00010 -0.00040 0.00000 -0.00040 2.04444 R18 2.64069 0.00093 0.00108 0.00000 0.00107 2.64177 R19 2.63182 0.00069 0.00168 0.00000 0.00168 2.63349 R20 2.62482 0.00058 0.00066 0.00000 0.00066 2.62548 R21 2.04856 -0.00025 -0.00012 0.00000 -0.00012 2.04844 R22 2.63427 -0.00048 -0.00066 0.00000 -0.00066 2.63361 R23 2.04773 -0.00000 -0.00014 0.00000 -0.00014 2.04759 R24 2.62638 0.00026 0.00077 0.00000 0.00078 2.62716 R25 2.04721 0.00001 0.00003 0.00000 0.00003 2.04724 R26 2.63428 -0.00019 -0.00092 0.00000 -0.00092 2.63337 R27 2.04776 -0.00001 -0.00008 0.00000 -0.00008 2.04767 R28 2.04530 -0.00006 -0.00017 0.00000 -0.00017 2.04513 R29 1.82519 -0.00062 0.00007 0.00000 0.00007 1.82526 A1 1.92356 0.00077 -0.00057 0.00000 -0.00054 1.92302 A2 1.91891 -0.00209 0.00333 0.00000 0.00336 1.92226 A3 1.81810 0.00030 -0.00677 0.00000 -0.00676 1.81134 A4 1.97744 0.00216 0.00990 0.00000 0.00991 1.98735 A5 1.90188 -0.00129 -0.00674 0.00000 -0.00673 1.89515 A6 1.91718 -0.00002 -0.00085 0.00000 -0.00087 1.91631 A7 2.14051 -0.00396 0.00327 0.00000 0.00329 2.14381 A8 2.03687 0.00171 -0.00385 0.00000 -0.00383 2.03304 A9 2.10567 0.00224 0.00019 0.00000 0.00021 2.10588 A10 2.15310 -0.00155 0.00496 0.00000 0.00496 2.15806 A11 2.05325 0.00114 -0.00381 0.00000 -0.00381 2.04944 A12 2.07673 0.00041 -0.00115 0.00000 -0.00115 2.07557 A13 2.09901 -0.00002 0.00018 0.00000 0.00019 2.09920 A14 2.10056 -0.00043 -0.00385 0.00000 -0.00383 2.09673 A15 2.08359 0.00045 0.00363 0.00000 0.00366 2.08724 A16 2.09753 0.00013 0.00135 0.00000 0.00135 2.09888 A17 2.08923 -0.00008 -0.00111 0.00000 -0.00111 2.08813 A18 2.09641 -0.00005 -0.00024 0.00000 -0.00024 2.09617 A19 2.09422 -0.00014 -0.00119 0.00000 -0.00119 2.09303 A20 2.09381 0.00018 0.00093 0.00000 0.00093 2.09474 A21 2.09515 -0.00004 0.00026 0.00000 0.00026 2.09541 A22 2.09399 -0.00023 -0.00031 0.00000 -0.00031 2.09368 A23 2.09611 0.00009 0.00053 0.00000 0.00053 2.09664 A24 2.09308 0.00014 -0.00022 0.00000 -0.00022 2.09286 A25 2.10486 -0.00015 0.00113 0.00000 0.00113 2.10599 A26 2.07471 -0.00002 -0.00075 0.00000 -0.00075 2.07396 A27 2.10361 0.00016 -0.00038 0.00000 -0.00037 2.10324 A28 2.08813 0.00027 -0.00620 0.00000 -0.00614 2.08199 A29 2.11629 0.00037 0.00766 0.00000 0.00771 2.12400 A30 2.07810 -0.00064 -0.00107 0.00000 -0.00105 2.07705 A31 2.10261 0.00037 0.00134 0.00000 0.00133 2.10394 A32 2.08950 0.00007 -0.00083 0.00000 -0.00083 2.08867 A33 2.09107 -0.00044 -0.00050 0.00000 -0.00050 2.09057 A34 2.09889 -0.00021 -0.00125 0.00000 -0.00124 2.09764 A35 2.08915 0.00011 0.00040 0.00000 0.00040 2.08955 A36 2.09515 0.00010 0.00084 0.00000 0.00084 2.09599 A37 2.08570 0.00008 0.00060 0.00000 0.00061 2.08631 A38 2.09746 0.00001 0.00035 0.00000 0.00035 2.09782 A39 2.10002 -0.00009 -0.00097 0.00000 -0.00097 2.09905 A40 2.09864 0.00036 0.00065 0.00000 0.00064 2.09928 A41 2.09780 -0.00025 -0.00084 0.00000 -0.00084 2.09696 A42 2.08674 -0.00011 0.00019 0.00000 0.00020 2.08694 A43 2.10243 0.00004 -0.00031 0.00000 -0.00032 2.10211 A44 2.09018 0.00041 0.00235 0.00000 0.00237 2.09255 A45 2.09057 -0.00045 -0.00207 0.00000 -0.00206 2.08851 A46 1.88731 0.00124 0.00178 0.00000 0.00178 1.88909 D1 -1.46174 -0.00071 0.00028 0.00000 0.00028 -1.46145 D2 1.66269 -0.00105 -0.01485 0.00000 -0.01486 1.64782 D3 0.73022 0.00112 0.01504 0.00000 0.01504 0.74526 D4 -2.42854 0.00078 -0.00010 0.00000 -0.00011 -2.42864 D5 2.78364 0.00027 0.01194 0.00000 0.01195 2.79560 D6 -0.37512 -0.00007 -0.00319 0.00000 -0.00319 -0.37831 D7 -0.99623 -0.00048 -0.15980 0.00000 -0.15980 -1.15603 D8 2.18502 -0.00074 -0.18093 0.00000 -0.18093 2.00408 D9 3.12861 0.00009 -0.17112 0.00000 -0.17112 2.95749 D10 0.02666 -0.00017 -0.19226 0.00000 -0.19224 -0.16558 D11 0.98869 -0.00043 -0.17180 0.00000 -0.17181 0.81687 D12 -2.11326 -0.00068 -0.19294 0.00000 -0.19294 -2.30620 D13 2.85721 -0.00092 0.09515 0.00000 0.09517 2.95238 D14 -1.26508 0.00007 0.10436 0.00000 0.10435 -1.16073 D15 0.86634 -0.00011 0.10191 0.00000 0.10190 0.96824 D16 0.18817 0.00002 -0.10380 0.00000 -0.10379 0.08437 D17 -2.96946 -0.00006 -0.10375 0.00000 -0.10374 -3.07320 D18 -2.93560 0.00038 -0.08799 0.00000 -0.08800 -3.02360 D19 0.18996 0.00030 -0.08793 0.00000 -0.08794 0.10202 D20 3.12190 -0.00014 -0.00079 0.00000 -0.00078 3.12111 D21 -0.01159 -0.00027 -0.01401 0.00000 -0.01402 -0.02562 D22 -0.00346 -0.00007 -0.00082 0.00000 -0.00082 -0.00428 D23 -3.13695 -0.00020 -0.01404 0.00000 -0.01406 3.13218 D24 -3.12908 0.00007 0.00206 0.00000 0.00205 -3.12703 D25 0.01528 0.00010 -0.00078 0.00000 -0.00078 0.01450 D26 -0.00280 -0.00002 0.00217 0.00000 0.00216 -0.00064 D27 3.14156 0.00001 -0.00067 0.00000 -0.00067 3.14090 D28 0.00794 0.00008 -0.00155 0.00000 -0.00155 0.00639 D29 -3.13745 0.00007 -0.00164 0.00000 -0.00163 -3.13908 D30 3.14151 0.00021 0.01160 0.00000 0.01159 -3.13009 D31 -0.00388 0.00020 0.01152 0.00000 0.01150 0.00762 D32 -0.00615 -0.00001 0.00261 0.00000 0.00261 -0.00355 D33 3.13252 0.00002 0.00333 0.00000 0.00333 3.13585 D34 3.13926 0.00000 0.00270 0.00000 0.00269 -3.14124 D35 -0.00526 0.00003 0.00342 0.00000 0.00342 -0.00184 D36 -0.00010 -0.00007 -0.00127 0.00000 -0.00127 -0.00137 D37 -3.13848 -0.00010 -0.00170 0.00000 -0.00169 -3.14017 D38 -3.13877 -0.00010 -0.00199 0.00000 -0.00199 -3.14076 D39 0.00604 -0.00013 -0.00242 0.00000 -0.00242 0.00362 D40 0.00458 0.00008 -0.00113 0.00000 -0.00113 0.00345 D41 -3.13982 0.00006 0.00175 0.00000 0.00175 -3.13808 D42 -3.14022 0.00011 -0.00070 0.00000 -0.00070 -3.14092 D43 -0.00144 0.00008 0.00217 0.00000 0.00217 0.00073 D44 -3.10489 -0.00033 -0.02587 0.00000 -0.02594 -3.13083 D45 0.03257 -0.00024 -0.02460 0.00000 -0.02465 0.00792 D46 -0.00208 -0.00006 -0.00518 0.00000 -0.00518 -0.00725 D47 3.13538 0.00003 -0.00390 0.00000 -0.00389 3.13150 D48 3.10484 0.00023 0.02154 0.00000 0.02149 3.12633 D49 -0.04050 0.00018 0.03049 0.00000 0.03044 -0.01006 D50 0.00267 -0.00004 0.00053 0.00000 0.00053 0.00320 D51 3.14051 -0.00010 0.00948 0.00000 0.00949 -3.13319 D52 -0.00032 0.00012 0.00493 0.00000 0.00492 0.00460 D53 3.14057 0.00005 0.00088 0.00000 0.00088 3.14145 D54 -3.13777 0.00003 0.00365 0.00000 0.00363 -3.13414 D55 0.00311 -0.00004 -0.00040 0.00000 -0.00041 0.00270 D56 0.00213 -0.00008 0.00004 0.00000 0.00004 0.00217 D57 -3.13999 -0.00009 -0.00351 0.00000 -0.00350 3.13969 D58 -3.13875 -0.00001 0.00410 0.00000 0.00410 -3.13466 D59 0.00232 -0.00002 0.00056 0.00000 0.00055 0.00287 D60 -0.00154 -0.00002 -0.00468 0.00000 -0.00467 -0.00621 D61 3.13809 0.00006 -0.00272 0.00000 -0.00273 3.13537 D62 3.14058 -0.00001 -0.00113 0.00000 -0.00112 3.13945 D63 -0.00298 0.00007 0.00083 0.00000 0.00082 -0.00215 D64 -0.00087 0.00008 0.00440 0.00000 0.00439 0.00352 D65 -3.13872 0.00014 -0.00452 0.00000 -0.00455 3.13992 D66 -3.14052 0.00001 0.00245 0.00000 0.00246 -3.13806 D67 0.00482 0.00006 -0.00647 0.00000 -0.00648 -0.00166 Item Value Threshold Converged? Maximum Force 0.003956 0.000450 NO RMS Force 0.000744 0.000300 NO Maximum Displacement 0.593092 0.001800 NO RMS Displacement 0.148113 0.001200 NO Predicted change in Energy=-1.063590D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085305 -0.494736 -0.261165 2 6 0 -0.019294 -0.655240 1.275634 3 6 0 1.129666 -0.166336 2.091012 4 6 0 2.201430 0.564166 1.562230 5 6 0 3.225502 1.006796 2.392320 6 6 0 3.197505 0.721054 3.753352 7 6 0 2.136875 -0.008313 4.289212 8 6 0 1.111759 -0.445875 3.465494 9 1 0 0.282901 -1.009648 3.872432 10 1 0 2.111018 -0.231595 5.348838 11 1 0 4.000153 1.063260 4.395717 12 1 0 4.048178 1.572887 1.972903 13 1 0 2.239347 0.782515 0.507455 14 8 0 -0.983384 -1.179770 1.810142 15 6 0 -0.617790 0.891336 -0.624224 16 6 0 -1.938508 1.221443 -0.306362 17 6 0 -2.453329 2.469161 -0.635670 18 6 0 -1.656600 3.404634 -1.293214 19 6 0 -0.344856 3.079349 -1.619188 20 6 0 0.173074 1.829660 -1.284648 21 1 0 1.195071 1.586397 -1.544613 22 1 0 0.281558 3.797055 -2.135572 23 1 0 -2.058414 4.376960 -1.551638 24 1 0 -3.478915 2.710855 -0.383061 25 1 0 -2.566151 0.496307 0.198879 26 8 0 1.177192 -0.794870 -0.838879 27 1 0 1.064894 -0.854835 -1.796337 28 1 0 -0.820873 -1.242407 -0.569769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546567 0.000000 3 C 2.667722 1.491301 0.000000 4 C 3.110499 2.549648 1.400686 0.000000 5 C 4.500781 3.812879 2.420651 1.390573 0.000000 6 C 5.326475 4.287315 2.797641 2.412011 1.390985 7 C 5.087301 3.761546 2.423123 2.787173 2.411173 8 C 3.914503 2.473580 1.402734 2.414535 2.780263 9 H 4.181787 2.638236 2.145145 3.390381 3.862082 10 H 6.030358 4.616135 3.403049 3.870376 3.393624 11 H 6.387869 5.370672 3.881143 3.393103 2.148690 12 H 5.133402 4.689889 3.399494 2.143979 1.083128 13 H 2.761550 2.785444 2.153917 1.077805 2.139047 14 O 2.359264 1.220778 2.360279 3.639479 4.778568 15 C 1.528577 2.521816 3.397761 3.582684 4.887102 16 C 2.526198 3.115772 4.133646 4.589416 5.830605 17 C 3.812148 4.397669 5.217134 5.488766 6.599723 18 C 4.328878 5.075661 5.654034 5.577295 6.570214 19 C 3.832190 4.736364 5.145315 4.788647 5.756313 20 C 2.552861 3.573063 4.036601 3.717583 4.849177 21 H 2.760021 3.801764 4.036597 3.422015 4.467441 22 H 4.697602 5.616918 5.855917 5.273635 6.078994 23 H 5.412199 6.121643 6.638847 6.509980 7.404902 24 H 4.669825 5.104003 5.969781 6.376422 7.453574 25 H 2.710793 2.995320 4.204560 4.959149 6.214099 26 O 1.420469 2.433565 2.996927 2.943020 4.228738 27 H 1.951764 3.263787 3.948380 3.819064 5.067420 28 H 1.093302 2.095903 3.470200 4.116242 5.496002 6 7 8 9 10 6 C 0.000000 7 C 1.394295 0.000000 8 C 2.407265 1.385942 0.000000 9 H 3.391818 2.147928 1.081871 0.000000 10 H 2.152573 1.083204 2.142761 2.475309 0.000000 11 H 1.083504 2.152073 3.389045 4.288210 2.480710 12 H 2.149247 3.393901 3.863390 4.945201 4.290185 13 H 3.384921 3.864919 3.395643 4.285161 4.948119 14 O 4.986885 4.153807 2.769190 2.425997 4.795490 15 C 5.809359 5.704332 4.637377 4.964364 6.662195 16 C 6.565843 6.264212 5.129422 5.232089 7.105721 17 C 7.365549 7.173723 6.166589 6.317598 7.996354 18 C 7.498785 7.563210 6.718298 7.066220 8.457776 19 C 6.853763 7.113497 6.356329 6.875454 8.096114 20 C 5.979769 6.188908 5.350050 5.888057 7.211626 21 H 5.729485 6.120752 5.407239 6.075845 7.187748 22 H 7.255616 7.694211 7.075565 7.694187 8.694444 23 H 8.314641 8.422980 7.647309 7.994864 9.286523 24 H 8.102087 7.794941 6.771307 6.789892 8.529949 25 H 6.775287 6.253312 5.008542 4.886716 6.994843 26 O 5.241019 5.276077 4.318993 4.800244 6.283085 27 H 6.150650 6.236958 5.277907 5.724546 7.248195 28 H 6.220283 5.820736 4.544544 4.583192 6.681889 11 12 13 14 15 11 H 0.000000 12 H 2.476298 0.000000 13 H 4.277597 2.458474 0.000000 14 O 6.045827 5.737615 3.991685 0.000000 15 C 6.823106 5.383386 3.075024 3.217029 0.000000 16 C 7.576428 6.415526 4.278952 3.340311 1.397964 17 C 8.302941 7.062404 5.115927 4.632216 2.420509 18 C 8.357322 6.824025 5.029545 5.576809 2.800597 19 C 7.689136 5.871226 4.059084 5.505280 2.419059 20 C 6.892057 5.068925 2.928759 4.468981 1.393585 21 H 6.590120 4.529163 2.438795 4.863304 2.148649 22 H 7.997457 6.001160 4.461612 6.475919 3.396498 23 H 9.113609 7.587864 5.969141 6.582894 3.883950 24 H 9.027057 7.968856 6.100003 5.116129 3.399242 25 H 7.813529 6.932210 4.823893 2.812571 2.151663 26 O 6.230791 4.664221 2.330007 3.439992 2.472110 27 H 7.115923 5.385256 3.060672 4.160254 2.693397 28 H 7.294824 6.172416 3.824352 2.386276 2.144077 16 17 18 19 20 16 C 0.000000 17 C 1.389346 0.000000 18 C 2.412399 1.393647 0.000000 19 C 2.777598 2.405263 1.390231 0.000000 20 C 2.405358 2.779950 2.414192 1.393517 0.000000 21 H 3.389067 3.862159 3.391345 2.146123 1.082237 22 H 3.861149 3.390076 2.149423 1.083582 2.146272 23 H 3.394462 2.152824 1.083353 2.150497 3.396992 24 H 2.144082 1.083539 2.151869 3.389119 3.863469 25 H 1.083987 2.145076 3.392933 3.861557 3.388515 26 O 3.749224 4.886294 5.086515 4.234983 2.845193 27 H 3.943524 4.977347 5.079640 4.182891 2.874662 28 H 2.718280 4.055242 4.776694 4.472745 3.307050 21 22 23 24 25 21 H 0.000000 22 H 2.463889 0.000000 23 H 4.286311 2.480471 0.000000 24 H 4.945681 4.288623 2.481794 0.000000 25 H 4.286590 4.945103 4.287374 2.464958 0.000000 26 O 2.483709 4.854827 6.142068 5.846128 4.093494 27 H 2.457625 4.729564 6.098082 5.946234 4.357862 28 H 3.607836 5.391036 5.837196 4.767424 2.580686 26 27 28 26 O 0.000000 27 H 0.965884 0.000000 28 H 2.065181 2.282718 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 0.660089 1.055730 -1.132928 2 6 0 -0.556239 1.353253 -0.225241 3 6 0 -1.653780 0.369965 0.003941 4 6 0 -1.640506 -0.938429 -0.495909 5 6 0 -2.691734 -1.805491 -0.218752 6 6 0 -3.768623 -1.377918 0.550879 7 6 0 -3.793197 -0.076422 1.050441 8 6 0 -2.744225 0.788336 0.780832 9 1 0 -2.752623 1.799022 1.166691 10 1 0 -4.629509 0.259653 1.651246 11 1 0 -4.588197 -2.055071 0.760027 12 1 0 -2.669791 -2.815802 -0.608570 13 1 0 -0.816543 -1.277673 -1.102260 14 8 0 -0.564567 2.437421 0.335839 15 6 0 1.724124 0.284015 -0.352650 16 6 0 2.383217 0.911243 0.708709 17 6 0 3.363684 0.238618 1.427418 18 6 0 3.704280 -1.070527 1.092181 19 6 0 3.058064 -1.696909 0.032562 20 6 0 2.071263 -1.024007 -0.685293 21 1 0 1.575732 -1.520629 -1.509340 22 1 0 3.319168 -2.712551 -0.240283 23 1 0 4.470020 -1.594553 1.651371 24 1 0 3.866137 0.737666 2.247509 25 1 0 2.128356 1.931754 0.970682 26 8 0 0.235273 0.405753 -2.322380 27 1 0 0.978678 0.387293 -2.938773 28 1 0 1.054429 2.046746 -1.373118 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9410527 0.3383148 0.3143775 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1009.2598982981 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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= 504 RedAO= T EigKep= 1.04D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/632224/Gau-9355.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999899 0.010325 0.004103 -0.008897 Ang= 1.63 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 0.003751 -0.005800 0.011534 Ang= 1.54 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= 13687488. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 2133. Iteration 1 A*A^-1 deviation from orthogonality is 3.63D-15 for 192 170. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 2133. Iteration 1 A^-1*A deviation from orthogonality is 3.74D-15 for 1311 1227. Error on total polarization charges = 0.01775 SCF Done: E(RB3LYP) = -691.368010387 A.U. after 11 cycles NFock= 11 Conv=0.95D-08 -V/T= 2.0041 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 0.000392707 0.000863179 0.001577922 2 6 -0.000668180 -0.001171007 -0.000508785 3 6 0.000333986 0.000063272 -0.000376234 4 6 -0.000467162 0.000063972 0.000675179 5 6 -0.000176276 -0.000013542 -0.000434953 6 6 0.000190413 -0.000032641 0.000090048 7 6 -0.000166583 -0.000009876 0.000136002 8 6 0.000228663 -0.000047499 0.000141361 9 1 -0.000052630 0.000017335 -0.000078431 10 1 0.000115563 -0.000081580 -0.000006941 11 1 -0.000058565 0.000049040 0.000062228 12 1 -0.000006965 0.000063880 0.000047054 13 1 0.000146347 0.000014167 -0.000648020 14 8 0.000251359 0.000514526 -0.000204238 15 6 -0.000605441 -0.000486498 -0.000311442 16 6 0.000028146 -0.000191078 -0.000159112 17 6 -0.000101421 0.000407991 0.000067229 18 6 -0.000152726 -0.000088643 0.000090292 19 6 0.000113706 -0.000164107 0.000014845 20 6 0.000052917 0.000181821 0.000218138 21 1 0.000089437 0.000028184 -0.000028589 22 1 -0.000021256 0.000028524 0.000012494 23 1 -0.000008498 -0.000015876 -0.000059954 24 1 -0.000009354 -0.000008845 -0.000014529 25 1 -0.000015153 0.000116526 -0.000023292 26 8 0.000719834 -0.000098397 -0.000338004 27 1 0.000103888 -0.000498527 0.000260590 28 1 -0.000256758 0.000495697 -0.000200857 ------------------------------------------------------------------- Cartesian Forces: Max 0.001577922 RMS 0.000346792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001587244 RMS 0.000281042 Search for a local minimum. Step number 18 out of a maximum of 152 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 14 17 18 ITU= 0 -1 0 -1 1 -1 1 1 1 1 1 1 -1 0 -1 0 0 0 Eigenvalues --- 0.00011 0.00167 0.00897 0.01152 0.01590 Eigenvalues --- 0.01883 0.02108 0.02157 0.02162 0.02173 Eigenvalues --- 0.02182 0.02183 0.02191 0.02194 0.02196 Eigenvalues --- 0.02198 0.02200 0.02207 0.02215 0.02221 Eigenvalues --- 0.02263 0.02900 0.03841 0.06427 0.07062 Eigenvalues --- 0.08014 0.15244 0.15928 0.15989 0.15993 Eigenvalues --- 0.15999 0.16001 0.16002 0.16009 0.16014 Eigenvalues --- 0.16076 0.16605 0.18668 0.21365 0.21800 Eigenvalues --- 0.22009 0.22051 0.22143 0.22598 0.23769 Eigenvalues --- 0.24644 0.24905 0.27792 0.29206 0.30709 Eigenvalues --- 0.33956 0.35324 0.35454 0.35556 0.35570 Eigenvalues --- 0.35573 0.35580 0.35613 0.35626 0.35718 Eigenvalues --- 0.35988 0.38819 0.41474 0.41697 0.42460 Eigenvalues --- 0.42965 0.43071 0.44934 0.45845 0.46613 Eigenvalues --- 0.46811 0.46891 0.47021 0.47688 0.47941 Eigenvalues --- 0.54244 0.86830 0.95769 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 RFO step: Lambda=-1.72731172D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.99415 0.00585 Iteration 1 RMS(Cart)= 0.16276737 RMS(Int)= 0.00573900 Iteration 2 RMS(Cart)= 0.01043754 RMS(Int)= 0.00004578 Iteration 3 RMS(Cart)= 0.00003272 RMS(Int)= 0.00004233 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92259 -0.00107 0.00001 -0.00116 -0.00115 2.92144 R2 2.88859 0.00010 0.00004 0.00997 0.01001 2.89860 R3 2.68430 0.00089 -0.00004 -0.00394 -0.00397 2.68032 R4 2.06604 -0.00011 0.00001 0.00206 0.00207 2.06811 R5 2.81815 -0.00012 -0.00004 -0.01023 -0.01027 2.80788 R6 2.30694 -0.00051 0.00001 0.00479 0.00480 2.31174 R7 2.64691 -0.00026 0.00001 0.00418 0.00419 2.65110 R8 2.65078 0.00010 -0.00001 -0.00096 -0.00097 2.64981 R9 2.62780 -0.00019 0.00000 0.00122 0.00123 2.62903 R10 2.03676 0.00064 -0.00001 -0.00178 -0.00179 2.03496 R11 2.62858 0.00024 -0.00000 -0.00102 -0.00103 2.62755 R12 2.04682 0.00001 -0.00000 -0.00037 -0.00037 2.04644 R13 2.63484 0.00014 -0.00000 -0.00060 -0.00061 2.63423 R14 2.04753 0.00001 -0.00000 0.00008 0.00008 2.04761 R15 2.61905 0.00005 0.00000 -0.00047 -0.00047 2.61858 R16 2.04696 0.00001 -0.00000 -0.00027 -0.00027 2.04669 R17 2.04444 0.00000 0.00000 0.00077 0.00077 2.04521 R18 2.64177 0.00018 -0.00001 -0.00622 -0.00622 2.63555 R19 2.63349 0.00007 -0.00001 0.00322 0.00321 2.63671 R20 2.62548 0.00025 -0.00000 0.00379 0.00378 2.62927 R21 2.04844 -0.00008 0.00000 0.00015 0.00015 2.04859 R22 2.63361 -0.00017 0.00000 -0.00312 -0.00313 2.63049 R23 2.04759 0.00000 0.00000 0.00016 0.00016 2.04775 R24 2.62716 0.00010 -0.00000 0.00325 0.00325 2.63040 R25 2.04724 0.00000 -0.00000 0.00006 0.00006 2.04730 R26 2.63337 -0.00006 0.00001 -0.00307 -0.00306 2.63030 R27 2.04767 -0.00000 0.00000 0.00004 0.00004 2.04771 R28 2.04513 0.00008 0.00000 0.00025 0.00025 2.04539 R29 1.82526 -0.00024 -0.00000 -0.00068 -0.00068 1.82458 A1 1.92302 0.00053 0.00000 -0.00044 -0.00036 1.92266 A2 1.92226 -0.00093 -0.00002 0.01631 0.01622 1.93848 A3 1.81134 0.00023 0.00004 0.01300 0.01296 1.82430 A4 1.98735 0.00066 -0.00006 -0.02411 -0.02419 1.96316 A5 1.89515 -0.00062 0.00004 -0.00465 -0.00467 1.89048 A6 1.91631 0.00009 0.00001 0.00309 0.00280 1.91911 A7 2.14381 -0.00159 -0.00002 0.01378 0.01371 2.15752 A8 2.03304 0.00078 0.00002 -0.00599 -0.00602 2.02702 A9 2.10588 0.00080 -0.00000 -0.00728 -0.00733 2.09855 A10 2.15806 -0.00070 -0.00003 0.00232 0.00228 2.16034 A11 2.04944 0.00058 0.00002 0.00019 0.00020 2.04964 A12 2.07557 0.00012 0.00001 -0.00240 -0.00240 2.07318 A13 2.09920 0.00004 -0.00000 0.00103 0.00101 2.10021 A14 2.09673 0.00003 0.00002 0.00897 0.00897 2.10570 A15 2.08724 -0.00007 -0.00002 -0.00994 -0.00999 2.07726 A16 2.09888 -0.00001 -0.00001 -0.00129 -0.00130 2.09758 A17 2.08813 0.00005 0.00001 0.00229 0.00230 2.09042 A18 2.09617 -0.00004 0.00000 -0.00100 -0.00100 2.09517 A19 2.09303 -0.00001 0.00001 0.00109 0.00109 2.09412 A20 2.09474 0.00006 -0.00001 0.00019 0.00018 2.09493 A21 2.09541 -0.00005 -0.00000 -0.00128 -0.00128 2.09413 A22 2.09368 -0.00009 0.00000 0.00001 0.00001 2.09369 A23 2.09664 -0.00002 -0.00000 -0.00214 -0.00215 2.09450 A24 2.09286 0.00011 0.00000 0.00214 0.00215 2.09500 A25 2.10599 -0.00004 -0.00001 0.00154 0.00154 2.10753 A26 2.07396 -0.00007 0.00000 -0.00273 -0.00273 2.07123 A27 2.10324 0.00011 0.00000 0.00119 0.00119 2.10443 A28 2.08199 0.00023 0.00004 0.01652 0.01652 2.09851 A29 2.12400 -0.00010 -0.00005 -0.01815 -0.01822 2.10577 A30 2.07705 -0.00012 0.00001 0.00141 0.00139 2.07844 A31 2.10394 0.00009 -0.00001 -0.00098 -0.00099 2.10295 A32 2.08867 0.00004 0.00000 0.00203 0.00204 2.09071 A33 2.09057 -0.00014 0.00000 -0.00105 -0.00105 2.08952 A34 2.09764 -0.00009 0.00001 0.00020 0.00019 2.09783 A35 2.08955 0.00004 -0.00000 0.00004 0.00005 2.08959 A36 2.09599 0.00005 -0.00000 -0.00024 -0.00024 2.09575 A37 2.08631 0.00002 -0.00000 0.00076 0.00074 2.08705 A38 2.09782 0.00000 -0.00000 -0.00090 -0.00090 2.09691 A39 2.09905 -0.00002 0.00001 0.00016 0.00017 2.09922 A40 2.09928 0.00010 -0.00000 -0.00161 -0.00162 2.09767 A41 2.09696 -0.00009 0.00000 -0.00021 -0.00021 2.09676 A42 2.08694 -0.00002 -0.00000 0.00182 0.00182 2.08876 A43 2.10211 -0.00000 0.00000 0.00031 0.00031 2.10242 A44 2.09255 0.00005 -0.00001 -0.00270 -0.00273 2.08982 A45 2.08851 -0.00005 0.00001 0.00243 0.00243 2.09094 A46 1.88909 0.00032 -0.00001 -0.00803 -0.00804 1.88104 D1 -1.46145 -0.00021 -0.00000 -0.13054 -0.13053 -1.59198 D2 1.64782 -0.00033 0.00009 -0.11302 -0.11292 1.53491 D3 0.74526 0.00035 -0.00009 -0.15009 -0.15027 0.59500 D4 -2.42864 0.00023 0.00000 -0.13257 -0.13265 -2.56129 D5 2.79560 0.00014 -0.00007 -0.13184 -0.13185 2.66375 D6 -0.37831 0.00002 0.00002 -0.11432 -0.11423 -0.49254 D7 -1.15603 -0.00026 0.00093 -0.15089 -0.14992 -1.30595 D8 2.00408 -0.00034 0.00106 -0.13675 -0.13567 1.86842 D9 2.95749 0.00006 0.00100 -0.15414 -0.15310 2.80439 D10 -0.16558 -0.00001 0.00112 -0.14000 -0.13885 -0.30444 D11 0.81687 -0.00005 0.00100 -0.13822 -0.13727 0.67960 D12 -2.30620 -0.00012 0.00113 -0.12408 -0.12302 -2.42922 D13 2.95238 -0.00050 -0.00056 -0.09269 -0.09316 2.85922 D14 -1.16073 -0.00004 -0.00061 -0.09844 -0.09912 -1.25986 D15 0.96824 -0.00031 -0.00060 -0.11906 -0.11967 0.84857 D16 0.08437 0.00020 0.00061 0.10038 0.10098 0.18535 D17 -3.07320 0.00015 0.00061 0.10888 0.10948 -2.96372 D18 -3.02360 0.00033 0.00051 0.08211 0.08263 -2.94097 D19 0.10202 0.00028 0.00051 0.09060 0.09113 0.19315 D20 3.12111 -0.00007 0.00000 0.00229 0.00228 3.12340 D21 -0.02562 -0.00010 0.00008 0.01316 0.01329 -0.01233 D22 -0.00428 -0.00002 0.00000 -0.00635 -0.00635 -0.01062 D23 3.13218 -0.00005 0.00008 0.00452 0.00466 3.13684 D24 -3.12703 0.00003 -0.00001 -0.00523 -0.00521 -3.13225 D25 0.01450 0.00004 0.00000 -0.00279 -0.00277 0.01173 D26 -0.00064 -0.00003 -0.00001 0.00290 0.00289 0.00225 D27 3.14090 -0.00001 0.00000 0.00533 0.00533 -3.13696 D28 0.00639 0.00004 0.00001 0.00597 0.00597 0.01236 D29 -3.13908 0.00004 0.00001 0.00450 0.00450 -3.13459 D30 -3.13009 0.00007 -0.00007 -0.00490 -0.00491 -3.13500 D31 0.00762 0.00007 -0.00007 -0.00636 -0.00638 0.00123 D32 -0.00355 -0.00002 -0.00002 -0.00204 -0.00204 -0.00559 D33 3.13585 0.00001 -0.00002 -0.00337 -0.00339 3.13246 D34 -3.14124 -0.00002 -0.00002 -0.00057 -0.00057 3.14138 D35 -0.00184 0.00001 -0.00002 -0.00191 -0.00192 -0.00376 D36 -0.00137 -0.00003 0.00001 -0.00142 -0.00142 -0.00279 D37 -3.14017 -0.00004 0.00001 -0.00371 -0.00370 3.13931 D38 -3.14076 -0.00005 0.00001 -0.00009 -0.00007 -3.14084 D39 0.00362 -0.00007 0.00001 -0.00237 -0.00235 0.00126 D40 0.00345 0.00005 0.00001 0.00096 0.00096 0.00442 D41 -3.13808 0.00003 -0.00001 -0.00151 -0.00152 -3.13960 D42 -3.14092 0.00007 0.00000 0.00324 0.00324 -3.13768 D43 0.00073 0.00005 -0.00001 0.00076 0.00075 0.00148 D44 -3.13083 -0.00006 0.00015 0.02538 0.02567 -3.10515 D45 0.00792 -0.00003 0.00014 0.02306 0.02331 0.03123 D46 -0.00725 0.00001 0.00003 0.01141 0.01143 0.00418 D47 3.13150 0.00004 0.00002 0.00909 0.00907 3.14057 D48 3.12633 0.00003 -0.00013 -0.01976 -0.01977 3.10656 D49 -0.01006 0.00004 -0.00018 -0.02950 -0.02957 -0.03963 D50 0.00320 -0.00004 -0.00000 -0.00582 -0.00584 -0.00264 D51 -3.13319 -0.00003 -0.00006 -0.01556 -0.01564 3.13436 D52 0.00460 0.00004 -0.00003 -0.00643 -0.00644 -0.00184 D53 3.14145 -0.00001 -0.00001 -0.00575 -0.00576 3.13569 D54 -3.13414 0.00001 -0.00002 -0.00411 -0.00408 -3.13823 D55 0.00270 -0.00004 0.00000 -0.00342 -0.00340 -0.00070 D56 0.00217 -0.00005 -0.00000 -0.00425 -0.00426 -0.00209 D57 3.13969 -0.00005 0.00002 0.00076 0.00077 3.14046 D58 -3.13466 -0.00001 -0.00002 -0.00493 -0.00495 -3.13960 D59 0.00287 -0.00001 -0.00000 0.00008 0.00008 0.00295 D60 -0.00621 0.00002 0.00003 0.00982 0.00984 0.00363 D61 3.13537 0.00003 0.00002 0.00807 0.00810 -3.13972 D62 3.13945 0.00002 0.00001 0.00481 0.00480 -3.13893 D63 -0.00215 0.00003 -0.00000 0.00306 0.00307 0.00091 D64 0.00352 0.00003 -0.00003 -0.00477 -0.00477 -0.00126 D65 3.13992 0.00002 0.00003 0.00493 0.00502 -3.13825 D66 -3.13806 0.00002 -0.00001 -0.00303 -0.00305 -3.14111 D67 -0.00166 0.00001 0.00004 0.00667 0.00674 0.00508 Item Value Threshold Converged? Maximum Force 0.001587 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 0.736583 0.001800 NO RMS Displacement 0.160596 0.001200 NO Predicted change in Energy=-1.119729D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.111642 -0.426350 -0.183409 2 6 0 -0.032144 -0.517907 1.357790 3 6 0 1.163501 -0.119629 2.144945 4 6 0 2.256444 0.575171 1.605626 5 6 0 3.330851 0.931562 2.414413 6 6 0 3.335637 0.588244 3.761794 7 6 0 2.258726 -0.109139 4.306848 8 6 0 1.182716 -0.456750 3.505903 9 1 0 0.340584 -0.996570 3.919100 10 1 0 2.263052 -0.378586 5.355849 11 1 0 4.177556 0.859651 4.387562 12 1 0 4.166863 1.473505 1.990012 13 1 0 2.275044 0.845266 0.563358 14 8 0 -1.033728 -0.931481 1.925502 15 6 0 -0.683431 0.933587 -0.603410 16 6 0 -2.045993 1.196087 -0.463329 17 6 0 -2.577498 2.411656 -0.882546 18 6 0 -1.751176 3.380312 -1.445167 19 6 0 -0.389647 3.126000 -1.583319 20 6 0 0.140968 1.908982 -1.165363 21 1 0 1.201104 1.719033 -1.272883 22 1 0 0.262148 3.874337 -2.018464 23 1 0 -2.166117 4.326121 -1.772260 24 1 0 -3.638904 2.600386 -0.772843 25 1 0 -2.697118 0.445975 -0.029082 26 8 0 1.149816 -0.690564 -0.775588 27 1 0 1.003031 -0.875379 -1.711823 28 1 0 -0.827935 -1.203310 -0.467938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545961 0.000000 3 C 2.672321 1.485868 0.000000 4 C 3.132334 2.548309 1.402903 0.000000 5 C 4.521433 3.811449 2.423844 1.391223 0.000000 6 C 5.336455 4.283078 2.798832 2.411201 1.390441 7 C 5.087403 3.756610 2.423520 2.786554 2.411186 8 C 3.909898 2.468606 1.402221 2.414292 2.780870 9 H 4.166561 2.632176 2.143325 3.390141 3.863091 10 H 6.027008 4.612138 3.403818 3.869609 3.392452 11 H 6.398811 5.366447 3.882377 3.392752 2.148347 12 H 5.161280 4.690106 3.403273 2.145801 1.082930 13 H 2.805519 2.795081 2.160548 1.076857 2.132741 14 O 2.356460 1.223319 2.352673 3.632843 4.770693 15 C 1.533874 2.525334 3.474748 3.694748 5.022122 16 C 2.540151 3.210893 4.339937 4.814257 6.104246 17 C 3.824070 4.481101 5.437663 5.738525 6.925980 18 C 4.332525 5.099779 5.799468 5.765168 6.835183 19 C 3.828345 4.696380 5.181345 4.865993 5.885535 20 C 2.545942 3.505147 4.014844 3.732648 4.893414 21 H 2.740971 3.666775 3.881190 3.272304 4.330367 22 H 4.690741 5.547747 5.839364 5.291099 6.142252 23 H 5.415837 6.149444 6.796731 6.711094 7.698567 24 H 4.685097 5.222266 6.243001 6.671861 7.843536 25 H 2.733030 3.155086 4.466619 5.217925 6.522490 26 O 1.418366 2.445024 2.975847 2.914943 4.190980 27 H 1.944267 3.259125 3.933391 3.831528 5.070464 28 H 1.094395 2.106263 3.459384 4.120201 5.491914 6 7 8 9 10 6 C 0.000000 7 C 1.393974 0.000000 8 C 2.406773 1.385692 0.000000 9 H 3.392156 2.148756 1.082278 0.000000 10 H 2.150863 1.083063 2.143720 2.478313 0.000000 11 H 1.083547 2.151041 3.388111 4.288050 2.477123 12 H 2.147985 3.393152 3.863799 4.946016 4.287611 13 H 3.379485 3.863272 3.398087 4.288998 4.946305 14 O 4.977236 4.145758 2.763270 2.422272 4.789753 15 C 5.943666 5.818435 4.722498 5.022669 6.776159 16 C 6.868994 6.556585 5.376917 5.450612 7.410149 17 C 7.736918 7.528165 6.451779 6.571682 8.374602 18 C 7.796393 7.832065 6.916925 7.232421 8.746265 19 C 6.992009 7.223162 6.419393 6.914147 8.214073 20 C 6.018898 6.205062 5.338787 5.859508 7.229275 21 H 5.584164 5.966084 5.250824 5.922134 7.033337 22 H 7.325034 7.737181 7.079857 7.680270 8.744796 23 H 8.652560 8.729623 7.870803 8.185730 9.620902 24 H 8.558964 8.241773 7.134547 7.126622 9.014889 25 H 7.126368 6.608239 5.325800 5.186204 7.367542 26 O 5.196249 5.234395 4.287997 4.773740 6.239483 27 H 6.127294 6.195828 5.237575 5.671050 7.196280 28 H 6.199647 5.789928 4.515692 4.544697 6.644612 11 12 13 14 15 11 H 0.000000 12 H 2.474910 0.000000 13 H 4.271334 2.451328 0.000000 14 O 6.035509 5.730120 3.995026 0.000000 15 C 6.967385 5.526545 3.181464 3.161737 0.000000 16 C 7.897904 6.685464 4.455168 3.355255 1.394670 17 C 8.707095 7.390408 5.300130 4.630866 2.418698 18 C 8.690473 7.103489 5.164404 5.519755 2.799125 19 C 7.851567 6.021729 4.112243 5.402760 2.419340 20 C 6.944790 5.133601 2.945207 4.359081 1.395285 21 H 6.452785 4.416163 2.299694 4.716923 2.148625 22 H 8.090483 6.089226 4.460137 6.350594 3.397721 23 H 9.497474 7.899288 6.106994 6.526724 3.882507 24 H 9.526646 8.356628 6.311945 5.151902 3.397315 25 H 8.181627 7.228195 5.023227 2.912842 2.150013 26 O 6.182919 4.629721 2.327592 3.481636 2.455260 27 H 7.091575 5.406540 3.123313 4.169132 2.710182 28 H 7.272319 6.176963 3.858589 2.417601 2.146057 16 17 18 19 20 16 C 0.000000 17 C 1.391348 0.000000 18 C 2.412833 1.391993 0.000000 19 C 2.778925 2.405839 1.391949 0.000000 20 C 2.404968 2.778979 2.413154 1.391896 0.000000 21 H 3.387107 3.861337 3.391974 2.146257 1.082372 22 H 3.862510 3.390181 2.150861 1.083603 2.145946 23 H 3.394826 2.150814 1.083384 2.152170 3.396105 24 H 2.145978 1.083621 2.150307 3.389809 3.862582 25 H 1.084067 2.146302 3.392703 3.862979 3.389138 26 O 3.724265 4.850575 5.043423 4.193869 2.815552 27 H 3.891819 4.930770 5.076186 4.238762 2.965542 28 H 2.690872 4.037431 4.776708 4.492115 3.333397 21 22 23 24 25 21 H 0.000000 22 H 2.466347 0.000000 23 H 4.287711 2.482176 0.000000 24 H 4.944947 4.288673 2.479132 0.000000 25 H 4.285307 4.946570 4.286743 2.466095 0.000000 26 O 2.460912 4.813628 6.095564 5.810524 4.080183 27 H 2.638726 4.816922 6.091203 5.874537 4.274190 28 H 3.647605 5.419862 5.836660 4.739474 2.531123 26 27 28 26 O 0.000000 27 H 0.965525 0.000000 28 H 2.066169 2.237683 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 0.644000 0.886842 -1.184446 2 6 0 -0.540396 1.268095 -0.266923 3 6 0 -1.692431 0.370004 0.005204 4 6 0 -1.729321 -0.983926 -0.360377 5 6 0 -2.837772 -1.765440 -0.050418 6 6 0 -3.924644 -1.205630 0.611887 7 6 0 -3.902474 0.140589 0.972949 8 6 0 -2.795649 0.918995 0.674340 9 1 0 -2.767071 1.964750 0.951659 10 1 0 -4.749763 0.577518 1.486972 11 1 0 -4.790208 -1.814512 0.844558 12 1 0 -2.853877 -2.811215 -0.331190 13 1 0 -0.900537 -1.435245 -0.879075 14 8 0 -0.482407 2.371831 0.257399 15 6 0 1.760066 0.230707 -0.361858 16 6 0 2.576263 1.007561 0.459985 17 6 0 3.617626 0.424375 1.175042 18 6 0 3.853412 -0.944060 1.077908 19 6 0 3.039279 -1.725425 0.262937 20 6 0 1.998861 -1.140935 -0.453494 21 1 0 1.367689 -1.754916 -1.082922 22 1 0 3.213652 -2.791840 0.182019 23 1 0 4.665169 -1.397102 1.634258 24 1 0 4.247583 1.040590 1.805652 25 1 0 2.401517 2.074536 0.538915 26 8 0 0.212562 0.070775 -2.261320 27 1 0 0.908973 0.072772 -2.930084 28 1 0 1.014709 1.843312 -1.565813 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0142493 0.3240851 0.2993351 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1005.9326829700 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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= 504 RedAO= T EigKep= 1.04D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632224/Gau-9355.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.998303 0.057235 -0.006044 0.008912 Ang= 6.68 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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= 13906227. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 177. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1721 191. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 177. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1906 825. Error on total polarization charges = 0.01780 SCF Done: E(RB3LYP) = -691.367656855 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0041 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 -0.001426254 0.004897961 0.000796727 2 6 -0.005845706 -0.003744485 -0.000057399 3 6 0.004805498 0.001490654 -0.001554473 4 6 -0.000232814 0.000603262 0.002033325 5 6 -0.001082183 -0.000485416 -0.000361034 6 6 0.000557185 -0.000024970 0.000611203 7 6 0.000080171 0.000010605 0.000131379 8 6 -0.000656356 -0.000271890 0.000647391 9 1 0.000280732 0.000193915 0.000031884 10 1 -0.000158658 -0.000198659 0.000031901 11 1 -0.000034043 0.000081269 0.000039566 12 1 -0.000075236 0.000136370 -0.000225216 13 1 -0.000677159 -0.000586620 -0.001303669 14 8 0.001673602 0.001303408 -0.002038873 15 6 0.002104861 -0.001847151 -0.001235299 16 6 -0.001455749 -0.000012318 0.000115302 17 6 -0.000205904 -0.000355128 0.000888879 18 6 0.000661327 0.000408072 -0.000015009 19 6 -0.000802772 0.000272248 0.000036012 20 6 -0.000063417 0.000673918 0.001348109 21 1 -0.000621723 -0.000205896 -0.001122787 22 1 -0.000020569 0.000016532 -0.000001647 23 1 0.000065834 -0.000000900 -0.000167875 24 1 0.000028984 -0.000093061 -0.000012368 25 1 0.000091397 -0.000074818 -0.000354209 26 8 0.001807392 -0.003167320 0.000108098 27 1 0.000800632 0.000200872 0.000070780 28 1 0.000400929 0.000779547 0.001559301 ------------------------------------------------------------------- Cartesian Forces: Max 0.005845706 RMS 0.001366534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003497117 RMS 0.000872984 Search for a local minimum. Step number 19 out of a maximum of 152 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 14 18 19 DE= 3.54D-04 DEPred=-1.12D-04 R=-3.16D+00 Trust test=-3.16D+00 RLast= 5.43D-01 DXMaxT set to 9.12D-02 ITU= -1 0 -1 0 -1 1 -1 1 1 1 1 1 1 -1 0 -1 0 0 0 Eigenvalues --- 0.00018 0.00246 0.00965 0.01151 0.01604 Eigenvalues --- 0.01889 0.02110 0.02156 0.02171 0.02180 Eigenvalues --- 0.02183 0.02186 0.02193 0.02194 0.02198 Eigenvalues --- 0.02200 0.02204 0.02210 0.02217 0.02222 Eigenvalues --- 0.02297 0.02939 0.03857 0.06540 0.07286 Eigenvalues --- 0.08293 0.15270 0.15926 0.15988 0.15997 Eigenvalues --- 0.16000 0.16001 0.16004 0.16008 0.16011 Eigenvalues --- 0.16073 0.16897 0.19760 0.21411 0.21968 Eigenvalues --- 0.22016 0.22053 0.22202 0.22894 0.23765 Eigenvalues --- 0.24770 0.25813 0.27868 0.29273 0.31198 Eigenvalues --- 0.34130 0.35341 0.35475 0.35556 0.35570 Eigenvalues --- 0.35573 0.35580 0.35613 0.35626 0.35736 Eigenvalues --- 0.36018 0.39048 0.41662 0.42122 0.42479 Eigenvalues --- 0.43034 0.43316 0.45312 0.45863 0.46613 Eigenvalues --- 0.46814 0.46934 0.47029 0.47695 0.48069 Eigenvalues --- 0.54243 0.89823 0.96898 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 RFO step: Lambda=-6.87276636D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.31526 0.48837 0.19637 Iteration 1 RMS(Cart)= 0.14736740 RMS(Int)= 0.00503990 Iteration 2 RMS(Cart)= 0.01035998 RMS(Int)= 0.00001902 Iteration 3 RMS(Cart)= 0.00004207 RMS(Int)= 0.00000952 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92144 -0.00201 0.00111 -0.00295 -0.00185 2.91959 R2 2.89860 -0.00085 -0.00540 0.00073 -0.00467 2.89393 R3 2.68032 0.00279 0.00152 0.00200 0.00352 2.68385 R4 2.06811 -0.00122 -0.00112 -0.00085 -0.00198 2.06613 R5 2.80788 0.00256 0.00570 -0.00038 0.00532 2.81321 R6 2.31174 -0.00276 -0.00290 -0.00053 -0.00343 2.30831 R7 2.65110 -0.00189 -0.00265 -0.00053 -0.00318 2.64792 R8 2.64981 0.00075 0.00036 -0.00010 0.00026 2.65007 R9 2.62903 -0.00065 -0.00076 -0.00038 -0.00114 2.62789 R10 2.03496 0.00110 0.00089 0.00124 0.00212 2.03709 R11 2.62755 0.00074 0.00063 0.00059 0.00121 2.62877 R12 2.04644 0.00010 0.00021 0.00002 0.00024 2.04668 R13 2.63423 0.00025 0.00031 0.00013 0.00044 2.63467 R14 2.04761 0.00002 -0.00006 0.00005 -0.00001 2.04760 R15 2.61858 0.00011 0.00036 0.00013 0.00049 2.61907 R16 2.04669 0.00008 0.00016 0.00003 0.00019 2.04688 R17 2.04521 -0.00030 -0.00045 0.00004 -0.00040 2.04480 R18 2.63555 0.00128 0.00405 0.00100 0.00505 2.64060 R19 2.63671 -0.00005 -0.00253 0.00037 -0.00216 2.63455 R20 2.62927 -0.00042 -0.00272 0.00007 -0.00265 2.62662 R21 2.04859 -0.00014 -0.00008 -0.00000 -0.00008 2.04851 R22 2.63049 0.00036 0.00227 -0.00010 0.00217 2.63266 R23 2.04775 -0.00004 -0.00008 -0.00002 -0.00010 2.04765 R24 2.63040 -0.00045 -0.00238 -0.00011 -0.00248 2.62792 R25 2.04730 0.00003 -0.00005 0.00001 -0.00003 2.04727 R26 2.63030 0.00053 0.00228 0.00015 0.00243 2.63273 R27 2.04771 -0.00000 -0.00001 -0.00001 -0.00002 2.04769 R28 2.04539 -0.00046 -0.00014 -0.00023 -0.00037 2.04502 R29 1.82458 -0.00023 0.00045 -0.00012 0.00033 1.82491 A1 1.92266 -0.00051 0.00035 0.00180 0.00214 1.92481 A2 1.93848 -0.00181 -0.01176 -0.00187 -0.01368 1.92480 A3 1.82430 -0.00055 -0.00755 -0.00213 -0.00969 1.81462 A4 1.96316 0.00350 0.01462 0.00785 0.02249 1.98564 A5 1.89048 -0.00075 0.00452 -0.00565 -0.00112 1.88936 A6 1.91911 -0.00016 -0.00175 -0.00089 -0.00260 1.91650 A7 2.15752 -0.00255 -0.01004 -0.00477 -0.01479 2.14272 A8 2.02702 0.00024 0.00487 0.00274 0.00762 2.03465 A9 2.09855 0.00231 0.00498 0.00202 0.00701 2.10556 A10 2.16034 -0.00064 -0.00254 -0.00152 -0.00406 2.15629 A11 2.04964 0.00023 0.00061 0.00117 0.00178 2.05143 A12 2.07318 0.00041 0.00187 0.00034 0.00221 2.07539 A13 2.10021 0.00004 -0.00073 -0.00007 -0.00080 2.09941 A14 2.10570 -0.00106 -0.00539 -0.00059 -0.00598 2.09972 A15 2.07726 0.00102 0.00612 0.00067 0.00679 2.08405 A16 2.09758 0.00036 0.00063 -0.00005 0.00058 2.09816 A17 2.09042 -0.00042 -0.00136 0.00030 -0.00105 2.08937 A18 2.09517 0.00006 0.00073 -0.00025 0.00048 2.09565 A19 2.09412 -0.00040 -0.00052 0.00008 -0.00043 2.09369 A20 2.09493 0.00021 -0.00031 0.00029 -0.00001 2.09491 A21 2.09413 0.00019 0.00083 -0.00037 0.00045 2.09458 A22 2.09369 -0.00025 0.00006 -0.00035 -0.00029 2.09340 A23 2.09450 0.00035 0.00137 -0.00010 0.00127 2.09576 A24 2.09500 -0.00010 -0.00143 0.00045 -0.00098 2.09402 A25 2.10753 -0.00016 -0.00127 0.00002 -0.00125 2.10628 A26 2.07123 0.00024 0.00202 -0.00052 0.00150 2.07272 A27 2.10443 -0.00007 -0.00074 0.00050 -0.00024 2.10418 A28 2.09851 -0.00279 -0.01011 -0.00282 -0.01293 2.08559 A29 2.10577 0.00333 0.01096 0.00379 0.01476 2.12053 A30 2.07844 -0.00052 -0.00075 -0.00084 -0.00159 2.07685 A31 2.10295 0.00039 0.00042 0.00068 0.00110 2.10405 A32 2.09071 -0.00027 -0.00123 -0.00009 -0.00132 2.08939 A33 2.08952 -0.00011 0.00082 -0.00058 0.00023 2.08975 A34 2.09783 -0.00012 0.00011 -0.00024 -0.00013 2.09770 A35 2.08959 -0.00002 -0.00011 0.00007 -0.00004 2.08955 A36 2.09575 0.00014 -0.00000 0.00017 0.00017 2.09592 A37 2.08705 -0.00007 -0.00063 -0.00014 -0.00077 2.08629 A38 2.09691 0.00014 0.00055 0.00014 0.00069 2.09760 A39 2.09922 -0.00008 0.00008 -0.00000 0.00008 2.09929 A40 2.09767 0.00039 0.00098 0.00054 0.00152 2.09919 A41 2.09676 -0.00022 0.00031 -0.00038 -0.00007 2.09669 A42 2.08876 -0.00016 -0.00129 -0.00016 -0.00145 2.08731 A43 2.10242 -0.00006 -0.00015 0.00001 -0.00014 2.10228 A44 2.08982 0.00023 0.00140 0.00085 0.00226 2.09208 A45 2.09094 -0.00017 -0.00126 -0.00085 -0.00211 2.08883 A46 1.88104 0.00137 0.00516 0.00282 0.00798 1.88902 D1 -1.59198 -0.00120 0.08932 0.02050 0.10984 -1.48214 D2 1.53491 -0.00155 0.08024 0.02009 0.10034 1.63525 D3 0.59500 0.00164 0.09994 0.03061 0.13053 0.72553 D4 -2.56129 0.00128 0.09085 0.03020 0.12103 -2.44026 D5 2.66375 0.00021 0.08793 0.02738 0.11532 2.77907 D6 -0.49254 -0.00014 0.07885 0.02697 0.10582 -0.38673 D7 -1.30595 0.00081 0.13403 0.02377 0.15783 -1.14811 D8 1.86842 0.00039 0.12843 0.01901 0.14746 2.01587 D9 2.80439 0.00101 0.13844 0.01913 0.15753 2.96192 D10 -0.30444 0.00059 0.13283 0.01437 0.14715 -0.15728 D11 0.67960 -0.00053 0.12773 0.01910 0.14685 0.82646 D12 -2.42922 -0.00095 0.12212 0.01434 0.13648 -2.29274 D13 2.85922 -0.00064 0.04510 -0.01172 0.03339 2.89261 D14 -1.25986 -0.00009 0.04738 -0.00494 0.04244 -1.21742 D15 0.84857 0.00119 0.06193 -0.00750 0.05444 0.90301 D16 0.18535 0.00006 -0.04876 0.00974 -0.03902 0.14634 D17 -2.96372 -0.00022 -0.05459 0.00895 -0.04564 -3.00936 D18 -2.94097 0.00045 -0.03930 0.01017 -0.02913 -2.97010 D19 0.19315 0.00017 -0.04513 0.00937 -0.03576 0.15739 D20 3.12340 -0.00021 -0.00141 -0.00343 -0.00483 3.11857 D21 -0.01233 -0.00040 -0.00634 -0.00614 -0.01248 -0.02481 D22 -0.01062 0.00007 0.00451 -0.00262 0.00188 -0.00874 D23 3.13684 -0.00011 -0.00043 -0.00534 -0.00577 3.13107 D24 -3.13225 0.00015 0.00317 0.00150 0.00467 -3.12758 D25 0.01173 0.00016 0.00205 0.00178 0.00384 0.01556 D26 0.00225 -0.00012 -0.00240 0.00073 -0.00167 0.00058 D27 -3.13696 -0.00011 -0.00352 0.00102 -0.00250 -3.13946 D28 0.01236 0.00000 -0.00379 0.00230 -0.00149 0.01088 D29 -3.13459 0.00000 -0.00276 0.00198 -0.00079 -3.13537 D30 -3.13500 0.00018 0.00109 0.00497 0.00605 -3.12895 D31 0.00123 0.00018 0.00211 0.00464 0.00675 0.00799 D32 -0.00559 -0.00003 0.00089 -0.00005 0.00083 -0.00476 D33 3.13246 0.00002 0.00167 0.00016 0.00183 3.13429 D34 3.14138 -0.00003 -0.00014 0.00027 0.00013 3.14151 D35 -0.00376 0.00002 0.00064 0.00049 0.00113 -0.00263 D36 -0.00279 -0.00002 0.00122 -0.00183 -0.00061 -0.00340 D37 3.13931 0.00000 0.00287 -0.00227 0.00060 3.13991 D38 -3.14084 -0.00007 0.00044 -0.00205 -0.00161 3.14074 D39 0.00126 -0.00005 0.00209 -0.00249 -0.00040 0.00087 D40 0.00442 0.00010 -0.00044 0.00148 0.00105 0.00546 D41 -3.13960 0.00008 0.00070 0.00119 0.00189 -3.13771 D42 -3.13768 0.00007 -0.00208 0.00192 -0.00016 -3.13785 D43 0.00148 0.00006 -0.00094 0.00162 0.00068 0.00217 D44 -3.10515 -0.00078 -0.01249 -0.00645 -0.01892 -3.12407 D45 0.03123 -0.00058 -0.01112 -0.00404 -0.01514 0.01609 D46 0.00418 -0.00029 -0.00681 -0.00167 -0.00849 -0.00431 D47 3.14057 -0.00009 -0.00545 0.00074 -0.00471 3.13585 D48 3.10656 0.00051 0.00932 0.00432 0.01366 3.12022 D49 -0.03963 0.00093 0.01427 0.00544 0.01972 -0.01991 D50 -0.00264 0.00014 0.00389 -0.00035 0.00354 0.00091 D51 3.13436 0.00056 0.00885 0.00076 0.00961 -3.13922 D52 -0.00184 0.00022 0.00344 0.00210 0.00555 0.00371 D53 3.13569 0.00010 0.00377 0.00149 0.00526 3.14095 D54 -3.13823 0.00002 0.00208 -0.00031 0.00178 -3.13645 D55 -0.00070 -0.00010 0.00241 -0.00092 0.00149 0.00079 D56 -0.00209 0.00001 0.00291 -0.00048 0.00243 0.00034 D57 3.14046 -0.00017 0.00016 -0.00102 -0.00086 3.13960 D58 -3.13960 0.00013 0.00258 0.00013 0.00271 -3.13689 D59 0.00295 -0.00006 -0.00017 -0.00041 -0.00057 0.00238 D60 0.00363 -0.00017 -0.00582 -0.00154 -0.00736 -0.00373 D61 -3.13972 -0.00019 -0.00501 -0.00001 -0.00503 3.13844 D62 -3.13893 0.00002 -0.00307 -0.00099 -0.00406 3.14019 D63 0.00091 -0.00000 -0.00226 0.00053 -0.00173 -0.00082 D64 -0.00126 0.00009 0.00241 0.00196 0.00437 0.00311 D65 -3.13825 -0.00033 -0.00254 0.00084 -0.00170 -3.13995 D66 -3.14111 0.00011 0.00161 0.00044 0.00205 -3.13906 D67 0.00508 -0.00031 -0.00334 -0.00067 -0.00401 0.00107 Item Value Threshold Converged? Maximum Force 0.003497 0.000450 NO RMS Force 0.000873 0.000300 NO Maximum Displacement 0.681752 0.001800 NO RMS Displacement 0.151610 0.001200 NO Predicted change in Energy=-4.096862D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.087804 -0.482929 -0.242193 2 6 0 -0.029350 -0.631309 1.294536 3 6 0 1.124617 -0.156770 2.106545 4 6 0 2.174514 0.611042 1.585399 5 6 0 3.206298 1.041455 2.412436 6 6 0 3.210282 0.701731 3.761393 7 6 0 2.174218 -0.067961 4.288606 8 6 0 1.139666 -0.490105 3.468628 9 1 0 0.328707 -1.084813 3.868040 10 1 0 2.176193 -0.334912 5.338358 11 1 0 4.019237 1.033024 4.401626 12 1 0 4.010179 1.639361 2.000986 13 1 0 2.190542 0.871987 0.539602 14 8 0 -1.000475 -1.141730 1.831625 15 6 0 -0.622388 0.900974 -0.621966 16 6 0 -1.941555 1.238741 -0.308466 17 6 0 -2.455793 2.480916 -0.661335 18 6 0 -1.659229 3.402563 -1.337276 19 6 0 -0.347037 3.070640 -1.656410 20 6 0 0.169648 1.827112 -1.299155 21 1 0 1.192562 1.579440 -1.550967 22 1 0 0.280162 3.779037 -2.184585 23 1 0 -2.060710 4.370023 -1.613895 24 1 0 -3.480819 2.728526 -0.412076 25 1 0 -2.569387 0.525399 0.213140 26 8 0 1.176453 -0.785030 -0.814423 27 1 0 1.056818 -0.905431 -1.765090 28 1 0 -0.822843 -1.230772 -0.551806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544983 0.000000 3 C 2.663253 1.488686 0.000000 4 C 3.107241 2.546577 1.401218 0.000000 5 C 4.496878 3.810152 2.421303 1.390620 0.000000 6 C 5.320667 4.284576 2.797418 2.411636 1.391083 7 C 5.081052 3.759990 2.423002 2.787180 2.411640 8 C 3.908571 2.472491 1.402359 2.414537 2.780681 9 H 4.174897 2.637573 2.144202 3.390189 3.862684 10 H 6.024130 4.615708 3.403257 3.870340 3.393600 11 H 6.382081 5.367967 3.880958 3.392965 2.148911 12 H 5.131221 4.687516 3.400543 2.144719 1.083054 13 H 2.763668 2.785273 2.156351 1.077980 2.137285 14 O 2.359599 1.221506 2.358335 3.635023 4.774996 15 C 1.531403 2.524394 3.408169 3.574798 4.887348 16 C 2.530797 3.118209 4.145014 4.574139 5.826029 17 C 3.816730 4.404429 5.238118 5.475763 6.601469 18 C 4.331932 5.084787 5.681422 5.570656 6.580921 19 C 3.833414 4.744832 5.171244 4.787188 5.770554 20 C 2.553378 3.579199 4.055434 3.717387 4.859465 21 H 2.757824 3.804914 4.049251 3.426195 4.478071 22 H 4.698153 5.625943 5.883662 5.276129 6.098297 23 H 5.415262 6.131779 6.669320 6.504040 7.418361 24 H 4.674918 5.110152 5.989860 6.360537 7.452624 25 H 2.717041 2.993189 4.206662 4.939133 6.201755 26 O 1.420231 2.434194 2.988219 2.950303 4.227166 27 H 1.951379 3.258253 3.943938 3.843788 5.085504 28 H 1.093348 2.097132 3.465964 4.116317 5.493971 6 7 8 9 10 6 C 0.000000 7 C 1.394206 0.000000 8 C 2.406998 1.385954 0.000000 9 H 3.392137 2.148668 1.082064 0.000000 10 H 2.151927 1.083164 2.143446 2.477376 0.000000 11 H 1.083541 2.151520 3.388560 4.288352 2.479017 12 H 2.148957 3.393951 3.863734 4.945730 4.289441 13 H 3.383607 3.865075 3.396886 4.286490 4.948219 14 O 4.985262 4.155528 2.772111 2.432478 4.799933 15 C 5.826053 5.733547 4.666143 5.000808 6.699621 16 C 6.587378 6.307149 5.171970 5.291143 7.163717 17 C 7.404757 7.241250 6.229839 6.401804 8.085821 18 C 7.550037 7.641361 6.788475 7.154281 8.558228 19 C 6.900640 7.179886 6.415232 6.945787 8.178707 20 C 6.010081 6.231587 5.389080 5.933338 7.263411 21 H 5.750020 6.146396 5.429746 6.100010 7.217691 22 H 7.308219 7.764602 7.136045 7.764899 8.781468 23 H 8.374571 8.512921 7.726273 8.094204 9.403274 24 H 8.142271 7.867413 6.838737 6.882836 8.628668 25 H 6.784230 6.281982 5.038505 4.934574 7.037651 26 O 5.223505 5.248869 4.293351 4.768019 6.249703 27 H 6.145111 6.212662 5.250825 5.682823 7.213699 28 H 6.213239 5.810687 4.534745 4.569727 6.670143 11 12 13 14 15 11 H 0.000000 12 H 2.476046 0.000000 13 H 4.276131 2.456743 0.000000 14 O 6.044169 5.733220 3.988355 0.000000 15 C 6.840950 5.374548 3.043461 3.214918 0.000000 16 C 7.599890 6.396655 4.234141 3.336505 1.397343 17 C 8.346016 7.043079 5.061554 4.632101 2.420566 18 C 8.413958 6.811392 4.974658 5.579112 2.800831 19 C 7.740545 5.866041 4.011963 5.507942 2.419368 20 C 6.924508 5.067135 2.894357 4.470458 1.394144 21 H 6.612263 4.534194 2.422174 4.863754 2.148815 22 H 8.056019 6.000853 4.418335 6.479500 3.397002 23 H 9.180840 7.574930 5.911594 6.585979 3.884198 24 H 9.071786 7.945073 6.042910 5.115191 3.399210 25 H 7.823751 6.908545 4.783683 2.803622 2.151572 26 O 6.212400 4.672708 2.368008 3.444970 2.472949 27 H 7.110690 5.420482 3.123483 4.150259 2.718376 28 H 7.287455 6.173532 3.833178 2.391699 2.142298 16 17 18 19 20 16 C 0.000000 17 C 1.389948 0.000000 18 C 2.412526 1.393142 0.000000 19 C 2.777641 2.405161 1.390635 0.000000 20 C 2.405165 2.779787 2.414185 1.393182 0.000000 21 H 3.388594 3.861942 3.391483 2.145964 1.082176 22 H 3.861211 3.389817 2.149628 1.083593 2.146209 23 H 3.394593 2.152251 1.083367 2.151018 3.397051 24 H 2.144651 1.083568 2.151398 3.389100 3.863336 25 H 1.084022 2.145147 3.392676 3.861646 3.388776 26 O 3.751482 4.887028 5.084329 4.230385 2.841110 27 H 3.963517 5.002405 5.110650 4.218028 2.910491 28 H 2.721989 4.056494 4.773290 4.466395 3.300639 21 22 23 24 25 21 H 0.000000 22 H 2.464178 0.000000 23 H 4.286618 2.480854 0.000000 24 H 4.945499 4.288396 2.481046 0.000000 25 H 4.286647 4.945218 4.286950 2.464827 0.000000 26 O 2.476585 4.848854 6.139458 5.847832 4.099320 27 H 2.497771 4.766908 6.129621 5.968789 4.371502 28 H 3.599648 5.383379 5.833459 4.770786 2.592237 26 27 28 26 O 0.000000 27 H 0.965700 0.000000 28 H 2.065148 2.260759 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 0.647825 1.036917 -1.134045 2 6 0 -0.561583 1.340409 -0.221798 3 6 0 -1.660897 0.363777 0.010333 4 6 0 -1.621646 -0.965584 -0.430881 5 6 0 -2.676196 -1.828327 -0.152630 6 6 0 -3.784290 -1.374036 0.555085 7 6 0 -3.836717 -0.051238 0.992427 8 6 0 -2.782783 0.808120 0.724855 9 1 0 -2.811393 1.835705 1.062660 10 1 0 -4.699285 0.304951 1.542290 11 1 0 -4.607290 -2.047043 0.764354 12 1 0 -2.633525 -2.855568 -0.493161 13 1 0 -0.774604 -1.328230 -0.990390 14 8 0 -0.567433 2.428051 0.334152 15 6 0 1.727041 0.283092 -0.351588 16 6 0 2.387848 0.923187 0.700164 17 6 0 3.385389 0.266867 1.411578 18 6 0 3.740100 -1.038566 1.078610 19 6 0 3.089550 -1.679416 0.029819 20 6 0 2.086897 -1.022995 -0.680642 21 1 0 1.585897 -1.531349 -1.494079 22 1 0 3.359769 -2.693686 -0.239279 23 1 0 4.518902 -1.549381 1.631981 24 1 0 3.889465 0.776242 2.224330 25 1 0 2.121049 1.940600 0.962447 26 8 0 0.220738 0.366636 -2.311066 27 1 0 0.942599 0.392027 -2.952040 28 1 0 1.038744 2.024994 -1.391525 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9544893 0.3360435 0.3114154 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1008.7480435089 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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= 504 RedAO= T EigKep= 1.04D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632224/Gau-9355.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.998668 -0.050151 0.005694 -0.010740 Ang= -5.92 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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= 13751643. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 467. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 523 467. Iteration 1 A^-1*A deviation from unit magnitude is 8.55D-15 for 170. Iteration 1 A^-1*A deviation from orthogonality is 7.87D-15 for 1261 1226. Error on total polarization charges = 0.01776 SCF Done: E(RB3LYP) = -691.368082633 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -V/T= 2.0042 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 -0.000822373 0.002022100 0.000649906 2 6 -0.001856995 -0.002135445 -0.000356934 3 6 0.001834659 0.000574089 -0.000459367 4 6 -0.000385248 0.000035450 0.000803718 5 6 -0.000374309 -0.000198802 -0.000284097 6 6 0.000238974 0.000034289 0.000200811 7 6 -0.000043574 0.000010848 0.000075048 8 6 -0.000160633 -0.000130135 0.000300992 9 1 0.000063967 0.000079764 0.000008015 10 1 -0.000011703 -0.000104365 -0.000007847 11 1 -0.000038023 0.000049259 0.000003018 12 1 -0.000024191 0.000049916 -0.000066664 13 1 -0.000174562 -0.000063034 -0.000681942 14 8 0.000675319 0.000858415 -0.000632084 15 6 0.000495818 -0.000758721 -0.000559115 16 6 -0.000325369 -0.000136959 0.000012599 17 6 -0.000059419 0.000065019 0.000218149 18 6 0.000093554 0.000045052 0.000003002 19 6 -0.000122839 0.000010122 0.000086009 20 6 -0.000071299 0.000099786 0.000519270 21 1 -0.000005454 -0.000191008 -0.000263219 22 1 -0.000010576 0.000007476 -0.000012937 23 1 0.000025693 -0.000008428 -0.000080420 24 1 0.000005792 -0.000048491 -0.000000062 25 1 -0.000004991 0.000034597 -0.000142778 26 8 0.000943534 -0.000236251 0.000161164 27 1 0.000137432 -0.000205398 0.000268122 28 1 -0.000023185 0.000240856 0.000237645 ------------------------------------------------------------------- Cartesian Forces: Max 0.002135445 RMS 0.000530501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002107458 RMS 0.000368145 Search for a local minimum. Step number 20 out of a maximum of 152 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 14 17 18 19 20 DE= -4.26D-04 DEPred=-4.10D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.76D-01 DXNew= 1.5346D-01 1.4295D+00 Trust test= 1.04D+00 RLast= 4.76D-01 DXMaxT set to 1.53D-01 ITU= 1 -1 0 -1 0 -1 1 -1 1 1 1 1 1 1 -1 0 -1 0 0 0 Eigenvalues --- 0.00085 0.00242 0.00761 0.01155 0.01583 Eigenvalues --- 0.01841 0.02109 0.02156 0.02172 0.02174 Eigenvalues --- 0.02182 0.02186 0.02192 0.02194 0.02198 Eigenvalues --- 0.02199 0.02201 0.02205 0.02211 0.02222 Eigenvalues --- 0.02272 0.02922 0.03720 0.06367 0.07387 Eigenvalues --- 0.08286 0.15316 0.15942 0.15990 0.15994 Eigenvalues --- 0.15999 0.16001 0.16003 0.16008 0.16013 Eigenvalues --- 0.16075 0.16879 0.19238 0.21399 0.22000 Eigenvalues --- 0.22033 0.22093 0.22240 0.23165 0.23907 Eigenvalues --- 0.24469 0.25804 0.27394 0.29421 0.31006 Eigenvalues --- 0.34100 0.35317 0.35470 0.35556 0.35570 Eigenvalues --- 0.35573 0.35581 0.35613 0.35626 0.35797 Eigenvalues --- 0.36009 0.39042 0.41495 0.41721 0.42414 Eigenvalues --- 0.42972 0.43512 0.45003 0.45866 0.46587 Eigenvalues --- 0.46830 0.46920 0.47024 0.47695 0.48081 Eigenvalues --- 0.54237 0.71328 0.95672 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 RFO step: Lambda=-8.83983560D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.05140 -0.18997 -0.95952 0.09809 Iteration 1 RMS(Cart)= 0.05979240 RMS(Int)= 0.00092322 Iteration 2 RMS(Cart)= 0.00150984 RMS(Int)= 0.00000753 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000751 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91959 -0.00103 -0.00277 -0.00089 -0.00366 2.91593 R2 2.89393 -0.00075 0.00444 -0.00536 -0.00092 2.89301 R3 2.68385 0.00088 -0.00032 0.00176 0.00145 2.68529 R4 2.06613 -0.00022 -0.00015 -0.00023 -0.00038 2.06575 R5 2.81321 0.00077 -0.00391 0.00436 0.00045 2.81366 R6 2.30831 -0.00117 0.00073 -0.00216 -0.00143 2.30688 R7 2.64792 -0.00080 0.00037 -0.00209 -0.00172 2.64619 R8 2.65007 0.00029 -0.00072 0.00043 -0.00028 2.64979 R9 2.62789 -0.00035 -0.00010 -0.00060 -0.00070 2.62719 R10 2.03709 0.00065 0.00052 0.00095 0.00147 2.03856 R11 2.62877 0.00028 0.00035 0.00022 0.00057 2.62934 R12 2.04668 0.00004 -0.00010 0.00022 0.00012 2.04680 R13 2.63467 0.00020 -0.00012 0.00038 0.00026 2.63493 R14 2.04760 -0.00001 0.00005 -0.00014 -0.00009 2.04751 R15 2.61907 0.00006 0.00013 0.00035 0.00048 2.61955 R16 2.04688 0.00002 -0.00004 0.00008 0.00003 2.04692 R17 2.04480 -0.00009 0.00028 -0.00026 0.00002 2.04482 R18 2.64060 0.00029 -0.00016 0.00104 0.00088 2.64148 R19 2.63455 -0.00028 0.00034 -0.00129 -0.00096 2.63359 R20 2.62662 -0.00001 0.00041 -0.00063 -0.00022 2.62640 R21 2.04851 -0.00009 0.00005 -0.00031 -0.00026 2.04825 R22 2.63266 0.00008 -0.00034 0.00080 0.00046 2.63311 R23 2.04765 -0.00002 0.00004 -0.00006 -0.00001 2.04763 R24 2.62792 -0.00005 0.00011 -0.00069 -0.00058 2.62734 R25 2.04727 0.00000 0.00001 -0.00001 0.00000 2.04727 R26 2.63273 0.00005 0.00001 0.00046 0.00047 2.63320 R27 2.04769 0.00000 0.00002 0.00005 0.00007 2.04777 R28 2.04502 0.00010 -0.00015 0.00030 0.00015 2.04517 R29 1.82491 -0.00025 -0.00024 -0.00047 -0.00072 1.82419 A1 1.92481 0.00076 0.00200 0.00226 0.00427 1.92908 A2 1.92480 -0.00137 -0.00074 -0.00502 -0.00578 1.91901 A3 1.81462 0.00000 0.00164 -0.00095 0.00068 1.81529 A4 1.98564 0.00065 0.00183 0.00009 0.00193 1.98757 A5 1.88936 -0.00039 -0.00454 0.00339 -0.00116 1.88821 A6 1.91650 0.00030 -0.00024 0.00031 0.00002 1.91652 A7 2.14272 -0.00211 -0.00407 -0.00429 -0.00836 2.13436 A8 2.03465 0.00085 0.00321 0.00266 0.00585 2.04050 A9 2.10556 0.00125 0.00103 0.00151 0.00253 2.10809 A10 2.15629 -0.00096 -0.00279 -0.00009 -0.00288 2.15341 A11 2.05143 0.00067 0.00242 -0.00107 0.00134 2.05277 A12 2.07539 0.00029 0.00037 0.00110 0.00147 2.07685 A13 2.09941 0.00003 0.00001 -0.00038 -0.00036 2.09905 A14 2.09972 -0.00030 0.00181 -0.00236 -0.00055 2.09917 A15 2.08405 0.00027 -0.00182 0.00273 0.00091 2.08497 A16 2.09816 0.00008 -0.00064 0.00066 0.00002 2.09817 A17 2.08937 -0.00011 0.00098 -0.00109 -0.00011 2.08926 A18 2.09565 0.00003 -0.00034 0.00043 0.00009 2.09574 A19 2.09369 -0.00011 0.00060 -0.00064 -0.00004 2.09365 A20 2.09491 0.00005 0.00005 -0.00014 -0.00009 2.09482 A21 2.09458 0.00006 -0.00065 0.00079 0.00014 2.09472 A22 2.09340 -0.00010 -0.00027 0.00012 -0.00015 2.09324 A23 2.09576 0.00011 -0.00057 0.00087 0.00030 2.09606 A24 2.09402 -0.00001 0.00084 -0.00099 -0.00015 2.09388 A25 2.10628 -0.00020 -0.00010 -0.00086 -0.00096 2.10531 A26 2.07272 0.00014 -0.00070 0.00123 0.00053 2.07325 A27 2.10418 0.00006 0.00081 -0.00038 0.00043 2.10461 A28 2.08559 -0.00025 0.00124 0.00015 0.00139 2.08698 A29 2.12053 0.00024 -0.00094 -0.00067 -0.00161 2.11892 A30 2.07685 0.00002 -0.00037 0.00060 0.00023 2.07708 A31 2.10405 0.00001 0.00017 -0.00059 -0.00042 2.10363 A32 2.08939 0.00003 0.00045 0.00013 0.00058 2.08996 A33 2.08975 -0.00004 -0.00061 0.00045 -0.00016 2.08959 A34 2.09770 -0.00008 0.00015 0.00007 0.00022 2.09792 A35 2.08955 -0.00000 -0.00004 -0.00037 -0.00041 2.08914 A36 2.09592 0.00008 -0.00011 0.00030 0.00019 2.09611 A37 2.08629 -0.00000 -0.00022 0.00005 -0.00018 2.08611 A38 2.09760 0.00006 -0.00009 0.00044 0.00035 2.09795 A39 2.09929 -0.00005 0.00032 -0.00050 -0.00018 2.09911 A40 2.09919 0.00009 0.00014 0.00003 0.00017 2.09936 A41 2.09669 -0.00006 -0.00017 0.00007 -0.00010 2.09658 A42 2.08731 -0.00003 0.00003 -0.00010 -0.00007 2.08724 A43 2.10228 -0.00003 0.00015 -0.00018 -0.00003 2.10224 A44 2.09208 -0.00005 -0.00021 -0.00118 -0.00139 2.09069 A45 2.08883 0.00008 0.00007 0.00135 0.00143 2.09025 A46 1.88902 0.00026 0.00129 0.00027 0.00156 1.89058 D1 -1.48214 -0.00013 0.00302 0.00401 0.00703 -1.47511 D2 1.63525 -0.00032 0.00969 -0.00172 0.00798 1.64323 D3 0.72553 0.00027 0.00632 0.00210 0.00840 0.73393 D4 -2.44026 0.00008 0.01299 -0.00363 0.00935 -2.43092 D5 2.77907 -0.00003 0.00650 -0.00044 0.00606 2.78513 D6 -0.38673 -0.00022 0.01317 -0.00618 0.00700 -0.37972 D7 -1.14811 -0.00029 0.05248 -0.00037 0.05211 -1.09600 D8 2.01587 -0.00038 0.05591 -0.00422 0.05171 2.06758 D9 2.96192 0.00043 0.05052 0.00444 0.05496 3.01688 D10 -0.15728 0.00034 0.05396 0.00060 0.05456 -0.10272 D11 0.82646 -0.00010 0.05301 0.00150 0.05450 0.88096 D12 -2.29274 -0.00019 0.05644 -0.00234 0.05409 -2.23865 D13 2.89261 -0.00046 -0.05448 -0.00609 -0.06055 2.83206 D14 -1.21742 -0.00004 -0.05101 -0.00699 -0.05801 -1.27542 D15 0.90301 0.00013 -0.05584 -0.00231 -0.05816 0.84486 D16 0.14634 0.00007 0.05615 -0.00079 0.05535 0.20169 D17 -3.00936 -0.00004 0.05650 -0.00614 0.05036 -2.95900 D18 -2.97010 0.00027 0.04918 0.00516 0.05434 -2.91576 D19 0.15739 0.00017 0.04953 -0.00019 0.04934 0.20673 D20 3.11857 -0.00007 -0.00304 -0.00310 -0.00614 3.11243 D21 -0.02481 -0.00010 -0.00030 -0.00302 -0.00332 -0.02813 D22 -0.00874 0.00004 -0.00341 0.00233 -0.00108 -0.00982 D23 3.13107 -0.00000 -0.00067 0.00241 0.00175 3.13282 D24 -3.12758 0.00005 0.00021 0.00261 0.00283 -3.12475 D25 0.01556 0.00006 0.00172 0.00293 0.00466 0.02022 D26 0.00058 -0.00006 0.00052 -0.00250 -0.00198 -0.00139 D27 -3.13946 -0.00005 0.00203 -0.00217 -0.00015 -3.13960 D28 0.01088 -0.00000 0.00373 -0.00105 0.00268 0.01356 D29 -3.13537 0.00001 0.00321 -0.00021 0.00299 -3.13238 D30 -3.12895 0.00003 0.00100 -0.00113 -0.00012 -3.12907 D31 0.00799 0.00004 0.00047 -0.00029 0.00019 0.00818 D32 -0.00476 -0.00001 -0.00114 -0.00011 -0.00125 -0.00601 D33 3.13429 0.00002 -0.00132 0.00053 -0.00079 3.13350 D34 3.14151 -0.00002 -0.00062 -0.00095 -0.00156 3.13994 D35 -0.00263 0.00001 -0.00080 -0.00030 -0.00110 -0.00373 D36 -0.00340 -0.00001 -0.00174 -0.00005 -0.00179 -0.00519 D37 3.13991 -0.00002 -0.00239 0.00044 -0.00195 3.13797 D38 3.14074 -0.00004 -0.00156 -0.00069 -0.00225 3.13849 D39 0.00087 -0.00004 -0.00221 -0.00020 -0.00241 -0.00154 D40 0.00546 0.00005 0.00204 0.00137 0.00341 0.00888 D41 -3.13771 0.00004 0.00051 0.00104 0.00155 -3.13616 D42 -3.13785 0.00005 0.00269 0.00088 0.00357 -3.13428 D43 0.00217 0.00004 0.00115 0.00055 0.00171 0.00387 D44 -3.12407 -0.00016 0.00477 -0.00692 -0.00213 -3.12620 D45 0.01609 -0.00013 0.00658 -0.00727 -0.00068 0.01541 D46 -0.00431 -0.00007 0.00143 -0.00319 -0.00176 -0.00607 D47 3.13585 -0.00004 0.00324 -0.00354 -0.00030 3.13555 D48 3.12022 0.00011 -0.00478 0.00611 0.00135 3.12156 D49 -0.01991 0.00023 -0.00772 0.00918 0.00147 -0.01844 D50 0.00091 0.00003 -0.00135 0.00229 0.00093 0.00184 D51 -3.13922 0.00015 -0.00430 0.00536 0.00105 -3.13816 D52 0.00371 0.00007 -0.00020 0.00134 0.00115 0.00485 D53 3.14095 0.00001 0.00049 0.00128 0.00177 -3.14046 D54 -3.13645 0.00004 -0.00201 0.00169 -0.00031 -3.13676 D55 0.00079 -0.00002 -0.00132 0.00163 0.00031 0.00110 D56 0.00034 -0.00002 -0.00112 0.00145 0.00032 0.00066 D57 3.13960 -0.00007 0.00010 -0.00091 -0.00081 3.13879 D58 -3.13689 0.00004 -0.00181 0.00150 -0.00030 -3.13719 D59 0.00238 -0.00002 -0.00059 -0.00085 -0.00144 0.00094 D60 -0.00373 -0.00003 0.00120 -0.00235 -0.00115 -0.00488 D61 3.13844 -0.00005 0.00196 -0.00292 -0.00095 3.13749 D62 3.14019 0.00002 -0.00003 0.00001 -0.00002 3.14018 D63 -0.00082 0.00000 0.00074 -0.00056 0.00018 -0.00064 D64 0.00311 0.00002 0.00005 0.00047 0.00052 0.00363 D65 -3.13995 -0.00009 0.00299 -0.00260 0.00040 -3.13955 D66 -3.13906 0.00005 -0.00071 0.00104 0.00033 -3.13873 D67 0.00107 -0.00007 0.00222 -0.00203 0.00020 0.00127 Item Value Threshold Converged? Maximum Force 0.002107 0.000450 NO RMS Force 0.000368 0.000300 NO Maximum Displacement 0.211150 0.001800 NO RMS Displacement 0.059989 0.001200 NO Predicted change in Energy=-4.169835D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085807 -0.485084 -0.239388 2 6 0 -0.041045 -0.638955 1.295312 3 6 0 1.109236 -0.158700 2.109623 4 6 0 2.120419 0.666967 1.603029 5 6 0 3.147366 1.105732 2.431074 6 6 0 3.186482 0.714238 3.765673 7 6 0 2.189230 -0.115023 4.277541 8 6 0 1.156979 -0.543050 3.457283 9 1 0 0.374899 -1.182647 3.844774 10 1 0 2.219308 -0.423899 5.315315 11 1 0 3.992381 1.051946 4.406328 12 1 0 3.920180 1.751097 2.031815 13 1 0 2.108411 0.968554 0.567354 14 8 0 -1.010844 -1.155323 1.827369 15 6 0 -0.612370 0.899756 -0.624940 16 6 0 -1.913754 1.266376 -0.270166 17 6 0 -2.418263 2.511577 -0.625944 18 6 0 -1.630907 3.406923 -1.347017 19 6 0 -0.337989 3.045236 -1.708351 20 6 0 0.169843 1.798840 -1.347445 21 1 0 1.178088 1.526769 -1.631515 22 1 0 0.281464 3.732500 -2.272448 23 1 0 -2.025047 4.376546 -1.626603 24 1 0 -3.428608 2.782257 -0.343032 25 1 0 -2.534529 0.574166 0.286873 26 8 0 1.185595 -0.792193 -0.794774 27 1 0 1.071273 -0.964338 -1.737717 28 1 0 -0.819288 -1.230056 -0.558743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543043 0.000000 3 C 2.655655 1.488923 0.000000 4 C 3.096636 2.544022 1.400305 0.000000 5 C 4.485027 3.807867 2.419937 1.390249 0.000000 6 C 5.309120 4.283777 2.796333 2.411587 1.391385 7 C 5.071034 3.760628 2.422430 2.787339 2.411992 8 C 3.900417 2.473576 1.402210 2.414667 2.780868 9 H 4.168840 2.639767 2.144404 3.390182 3.862875 10 H 6.014318 4.616911 3.402801 3.870509 3.394100 11 H 6.369988 5.367131 3.879825 3.392777 2.149087 12 H 5.119257 4.684665 3.399233 2.144372 1.083118 13 H 2.752905 2.781037 2.155840 1.078759 2.138153 14 O 2.361440 1.220750 2.359589 3.629859 4.771534 15 C 1.530915 2.526145 3.400307 3.533578 4.849461 16 C 2.531787 3.096456 4.102767 4.488062 5.739114 17 C 3.817035 4.389560 5.201630 5.382429 6.503690 18 C 4.331500 5.087110 5.671896 5.502960 6.511631 19 C 3.832050 4.762712 5.190048 4.760796 5.748410 20 C 2.551364 3.601594 4.082369 3.713648 4.860375 21 H 2.753724 3.839656 4.103859 3.476999 4.534309 22 H 4.696406 5.651773 5.918546 5.272435 6.102165 23 H 5.414837 6.134256 6.659697 6.432448 7.342807 24 H 4.675530 5.085710 5.937742 6.249265 7.331428 25 H 2.719412 2.950605 4.139629 4.838328 6.096236 26 O 1.420996 2.428288 2.973661 2.958463 4.225726 27 H 1.952821 3.246904 3.930969 3.862959 5.096486 28 H 1.093146 2.095849 3.462251 4.112644 5.489013 6 7 8 9 10 6 C 0.000000 7 C 1.394343 0.000000 8 C 2.407231 1.386208 0.000000 9 H 3.392555 2.149164 1.082073 0.000000 10 H 2.152249 1.083183 2.143600 2.477908 0.000000 11 H 1.083494 2.151686 3.388835 4.288930 2.479549 12 H 2.149338 3.394389 3.863981 4.945977 4.290099 13 H 3.384695 3.866026 3.397331 4.286515 4.949177 14 O 4.986965 4.162456 2.780459 2.447642 4.809847 15 C 5.808888 5.736991 4.677268 5.028862 6.712458 16 C 6.527270 6.278883 5.157257 5.307389 7.151001 17 C 7.343698 7.223032 6.227829 6.437109 8.088427 18 C 7.523123 7.657232 6.815856 7.214021 8.595697 19 C 6.915229 7.225302 6.464867 7.015726 8.240544 20 C 6.034936 6.275449 5.435467 5.990864 7.316642 21 H 5.815797 6.215692 5.493675 6.162450 7.290247 22 H 7.349010 7.832328 7.202546 7.847790 8.865949 23 H 8.345608 8.531896 7.757166 8.160903 9.447172 24 H 8.057145 7.829690 6.821120 6.908318 8.613669 25 H 6.697136 6.222083 4.992685 4.920348 6.991447 26 O 5.202938 5.214808 4.259446 4.726001 6.207849 27 H 6.130174 6.176932 5.212759 5.629992 7.166263 28 H 6.207016 5.803803 4.528363 4.562817 6.662396 11 12 13 14 15 11 H 0.000000 12 H 2.476357 0.000000 13 H 4.277151 2.457544 0.000000 14 O 6.046100 5.727484 3.978472 0.000000 15 C 6.822064 5.322325 2.971355 3.224275 0.000000 16 C 7.536445 6.290377 4.119217 3.328592 1.397810 17 C 8.279532 6.915047 4.929063 4.630954 2.420582 18 C 8.382617 6.706178 4.857258 5.592432 2.800839 19 C 7.753362 5.813402 3.933996 5.531614 2.419122 20 C 6.948061 5.048435 2.848487 4.494502 1.393637 21 H 6.678417 4.581417 2.451965 4.893763 2.147575 22 H 8.097057 5.974353 4.363670 6.509176 3.396713 23 H 9.146511 7.458064 5.789071 6.600008 3.884206 24 H 8.978947 7.791526 5.897195 5.104974 3.399188 25 H 7.732964 6.789201 4.668094 2.772341 2.152232 26 O 6.191152 4.683576 2.409816 3.439744 2.474715 27 H 7.095602 5.449700 3.181993 4.132980 2.747321 28 H 7.280908 6.169345 3.830588 2.394955 2.140864 16 17 18 19 20 16 C 0.000000 17 C 1.389833 0.000000 18 C 2.412790 1.393384 0.000000 19 C 2.777725 2.404982 1.390329 0.000000 20 C 2.405291 2.779722 2.414256 1.393431 0.000000 21 H 3.388297 3.861963 3.392104 2.147123 1.082255 22 H 3.861332 3.389713 2.149322 1.083632 2.146422 23 H 3.394918 2.152684 1.083367 2.150635 3.397063 24 H 2.144293 1.083561 2.151726 3.388979 3.863264 25 H 1.083886 2.144835 3.392734 3.861592 3.388872 26 O 3.757509 4.891952 5.086278 4.228687 2.837367 27 H 4.005019 5.049246 5.153867 4.250126 2.932583 28 H 2.741040 4.069528 4.773016 4.453243 3.282476 21 22 23 24 25 21 H 0.000000 22 H 2.465761 0.000000 23 H 4.287345 2.480303 0.000000 24 H 4.945512 4.288385 2.481793 0.000000 25 H 4.286162 4.945201 4.287081 2.464108 0.000000 26 O 2.465315 4.844979 6.141337 5.854198 4.108067 27 H 2.495657 4.792705 6.174511 6.019224 4.412229 28 H 3.569375 5.364271 5.833367 4.791006 2.629132 26 27 28 26 O 0.000000 27 H 0.965321 0.000000 28 H 2.065669 2.243838 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 0.637837 1.070995 -1.106383 2 6 0 -0.571763 1.352093 -0.190504 3 6 0 -1.659106 0.356754 0.018969 4 6 0 -1.571072 -0.978657 -0.393079 5 6 0 -2.612545 -1.862219 -0.133376 6 6 0 -3.757091 -1.421738 0.523849 7 6 0 -3.858299 -0.091794 0.930298 8 6 0 -2.815649 0.787945 0.684308 9 1 0 -2.880916 1.821012 0.999580 10 1 0 -4.749694 0.254326 1.439121 11 1 0 -4.570032 -2.111228 0.717985 12 1 0 -2.531227 -2.895256 -0.448599 13 1 0 -0.694223 -1.330461 -0.913742 14 8 0 -0.591218 2.428921 0.384208 15 6 0 1.721319 0.303512 -0.344323 16 6 0 2.339904 0.896935 0.759794 17 6 0 3.338666 0.225449 1.454930 18 6 0 3.738070 -1.047487 1.052895 19 6 0 3.130946 -1.640101 -0.048569 20 6 0 2.126074 -0.969177 -0.742646 21 1 0 1.657897 -1.439195 -1.597730 22 1 0 3.436659 -2.628127 -0.371996 23 1 0 4.518405 -1.569867 1.593155 24 1 0 3.808403 0.697717 2.309573 25 1 0 2.038365 1.888682 1.076530 26 8 0 0.205383 0.426191 -2.296527 27 1 0 0.902688 0.511726 -2.958565 28 1 0 1.026611 2.064717 -1.343738 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9540319 0.3377495 0.3123157 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1009.4834061264 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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= 504 RedAO= T EigKep= 1.04D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632224/Gau-9355.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999918 -0.011807 0.001653 -0.004735 Ang= -1.47 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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= 13867500. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 478. Iteration 1 A*A^-1 deviation from orthogonality is 3.85D-15 for 1833 478. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 478. Iteration 1 A^-1*A deviation from orthogonality is 3.99D-14 for 1965 1946. Error on total polarization charges = 0.01771 SCF Done: E(RB3LYP) = -691.368136132 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0041 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 -0.000916263 0.001232449 0.000142020 2 6 -0.000916149 -0.000967194 -0.000160364 3 6 0.000997977 0.000047399 -0.000008212 4 6 -0.000215703 0.000005623 0.000156185 5 6 -0.000077742 -0.000030667 -0.000137683 6 6 0.000038656 -0.000021490 0.000074200 7 6 -0.000031269 0.000022247 0.000029555 8 6 0.000029999 -0.000049730 0.000155173 9 1 0.000033161 0.000046764 0.000044293 10 1 -0.000002547 -0.000036854 -0.000004728 11 1 -0.000014751 0.000023272 0.000005987 12 1 -0.000018031 0.000005262 -0.000016685 13 1 -0.000048046 -0.000028810 -0.000260238 14 8 0.000255547 0.000307457 -0.000253628 15 6 0.000342210 -0.000435177 -0.000362983 16 6 0.000027012 -0.000135388 -0.000037369 17 6 -0.000057345 0.000119906 0.000083553 18 6 -0.000125911 -0.000041461 0.000002423 19 6 0.000122261 -0.000075660 0.000036203 20 6 -0.000075285 0.000251869 0.000255511 21 1 0.000019352 -0.000048593 -0.000166329 22 1 -0.000009294 -0.000001534 -0.000002132 23 1 0.000003239 -0.000002046 -0.000012537 24 1 -0.000005175 -0.000021555 -0.000027222 25 1 -0.000037447 -0.000000302 -0.000078949 26 8 0.000684245 -0.000043601 0.000323779 27 1 0.000054470 -0.000138813 0.000064642 28 1 -0.000057170 0.000016629 0.000155534 ------------------------------------------------------------------- Cartesian Forces: Max 0.001232449 RMS 0.000287447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001360385 RMS 0.000242970 Search for a local minimum. Step number 21 out of a maximum of 152 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 17 18 19 20 21 DE= -5.35D-05 DEPred=-4.17D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.99D-01 DXNew= 2.5809D-01 5.9582D-01 Trust test= 1.28D+00 RLast= 1.99D-01 DXMaxT set to 2.58D-01 ITU= 1 1 -1 0 -1 0 -1 1 -1 1 1 1 1 1 1 -1 0 -1 0 0 ITU= 0 Eigenvalues --- 0.00119 0.00172 0.00833 0.01227 0.01590 Eigenvalues --- 0.01805 0.02111 0.02155 0.02159 0.02176 Eigenvalues --- 0.02182 0.02188 0.02193 0.02195 0.02198 Eigenvalues --- 0.02199 0.02203 0.02213 0.02223 0.02227 Eigenvalues --- 0.02297 0.02904 0.03665 0.06668 0.07613 Eigenvalues --- 0.08333 0.15380 0.15852 0.15974 0.15991 Eigenvalues --- 0.15999 0.16001 0.16004 0.16007 0.16013 Eigenvalues --- 0.16020 0.16839 0.18146 0.21567 0.21990 Eigenvalues --- 0.22016 0.22062 0.22391 0.22999 0.23902 Eigenvalues --- 0.24149 0.25991 0.27058 0.29478 0.30736 Eigenvalues --- 0.34166 0.35377 0.35498 0.35556 0.35571 Eigenvalues --- 0.35573 0.35581 0.35613 0.35624 0.35882 Eigenvalues --- 0.36069 0.39072 0.41180 0.41788 0.42451 Eigenvalues --- 0.43051 0.43892 0.44934 0.45861 0.46657 Eigenvalues --- 0.46830 0.46917 0.47028 0.47718 0.48178 Eigenvalues --- 0.54292 0.58790 0.95699 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 RFO step: Lambda=-7.72067504D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.71226 -1.11007 0.31800 0.39841 -0.31861 Iteration 1 RMS(Cart)= 0.05646184 RMS(Int)= 0.00086415 Iteration 2 RMS(Cart)= 0.00156032 RMS(Int)= 0.00001047 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00001045 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91593 -0.00032 -0.00230 0.00158 -0.00073 2.91520 R2 2.89301 -0.00034 -0.00196 -0.00041 -0.00237 2.89064 R3 2.68529 0.00055 0.00189 0.00061 0.00250 2.68779 R4 2.06575 -0.00002 -0.00012 -0.00021 -0.00034 2.06541 R5 2.81366 0.00055 0.00118 0.00227 0.00344 2.81710 R6 2.30688 -0.00044 -0.00067 0.00002 -0.00065 2.30624 R7 2.64619 -0.00026 -0.00065 0.00065 0.00000 2.64620 R8 2.64979 0.00017 0.00027 0.00020 0.00047 2.65027 R9 2.62719 -0.00012 -0.00027 0.00013 -0.00014 2.62705 R10 2.03856 0.00024 0.00090 -0.00064 0.00026 2.03882 R11 2.62934 0.00012 0.00013 0.00009 0.00022 2.62956 R12 2.04680 -0.00000 0.00009 -0.00007 0.00002 2.04682 R13 2.63493 0.00007 0.00024 -0.00032 -0.00008 2.63484 R14 2.04751 0.00000 -0.00005 0.00006 0.00000 2.04751 R15 2.61955 0.00000 0.00012 -0.00008 0.00003 2.61959 R16 2.04692 0.00000 0.00001 0.00001 0.00002 2.04694 R17 2.04482 -0.00004 -0.00001 -0.00003 -0.00004 2.04478 R18 2.64148 0.00004 -0.00054 -0.00009 -0.00063 2.64084 R19 2.63359 0.00001 0.00045 0.00047 0.00092 2.63452 R20 2.62640 0.00003 0.00081 -0.00014 0.00067 2.62707 R21 2.04825 -0.00002 -0.00020 0.00022 0.00001 2.04826 R22 2.63311 -0.00006 -0.00050 -0.00009 -0.00059 2.63253 R23 2.04763 -0.00001 -0.00003 -0.00002 -0.00005 2.04758 R24 2.62734 0.00011 0.00056 0.00038 0.00094 2.62828 R25 2.04727 0.00000 0.00002 0.00001 0.00003 2.04729 R26 2.63320 -0.00004 -0.00068 -0.00003 -0.00071 2.63250 R27 2.04777 -0.00001 0.00003 -0.00004 -0.00001 2.04776 R28 2.04517 0.00007 0.00018 -0.00006 0.00012 2.04529 R29 1.82419 -0.00004 -0.00056 0.00050 -0.00007 1.82413 A1 1.92908 0.00083 0.00205 0.00107 0.00308 1.93216 A2 1.91901 -0.00113 0.00110 -0.00308 -0.00197 1.91704 A3 1.81529 -0.00001 0.00115 -0.00223 -0.00106 1.81423 A4 1.98757 0.00031 -0.00249 0.00320 0.00070 1.98827 A5 1.88821 -0.00028 -0.00215 0.00041 -0.00173 1.88648 A6 1.91652 0.00028 0.00055 0.00020 0.00082 1.91734 A7 2.13436 -0.00136 -0.00012 -0.00029 -0.00040 2.13396 A8 2.04050 0.00059 0.00039 0.00008 0.00048 2.04098 A9 2.10809 0.00078 -0.00033 0.00030 -0.00002 2.10806 A10 2.15341 -0.00075 0.00096 0.00036 0.00132 2.15472 A11 2.05277 0.00061 -0.00098 0.00008 -0.00090 2.05187 A12 2.07685 0.00013 -0.00001 -0.00048 -0.00050 2.07636 A13 2.09905 0.00000 0.00004 0.00005 0.00009 2.09914 A14 2.09917 -0.00010 0.00005 -0.00009 -0.00004 2.09913 A15 2.08497 0.00009 -0.00009 0.00004 -0.00005 2.08491 A16 2.09817 -0.00000 0.00031 0.00002 0.00034 2.09851 A17 2.08926 -0.00002 -0.00019 -0.00004 -0.00023 2.08903 A18 2.09574 0.00003 -0.00012 0.00001 -0.00011 2.09564 A19 2.09365 0.00000 -0.00032 0.00006 -0.00026 2.09339 A20 2.09482 -0.00001 0.00022 -0.00003 0.00020 2.09501 A21 2.09472 0.00000 0.00010 -0.00004 0.00007 2.09478 A22 2.09324 -0.00003 -0.00009 -0.00001 -0.00010 2.09315 A23 2.09606 0.00003 0.00005 0.00011 0.00015 2.09622 A24 2.09388 -0.00001 0.00004 -0.00010 -0.00006 2.09382 A25 2.10531 -0.00011 0.00005 0.00036 0.00041 2.10573 A26 2.07325 0.00011 -0.00024 0.00028 0.00004 2.07329 A27 2.10461 -0.00000 0.00019 -0.00064 -0.00045 2.10417 A28 2.08698 -0.00038 0.00286 -0.00449 -0.00165 2.08532 A29 2.11892 0.00043 -0.00311 0.00483 0.00171 2.12063 A30 2.07708 -0.00004 0.00035 -0.00031 0.00004 2.07712 A31 2.10363 0.00008 -0.00023 0.00060 0.00037 2.10400 A32 2.08996 -0.00001 0.00051 -0.00045 0.00006 2.09002 A33 2.08959 -0.00007 -0.00028 -0.00015 -0.00043 2.08916 A34 2.09792 -0.00007 -0.00020 -0.00028 -0.00048 2.09744 A35 2.08914 0.00002 -0.00015 0.00011 -0.00005 2.08910 A36 2.09611 0.00004 0.00035 0.00017 0.00052 2.09663 A37 2.08611 0.00000 0.00031 -0.00006 0.00026 2.08637 A38 2.09795 0.00000 0.00016 -0.00005 0.00011 2.09807 A39 2.09911 -0.00001 -0.00048 0.00010 -0.00037 2.09874 A40 2.09936 0.00004 -0.00015 0.00023 0.00009 2.09945 A41 2.09658 -0.00003 -0.00030 -0.00016 -0.00046 2.09613 A42 2.08724 -0.00001 0.00044 -0.00008 0.00036 2.08761 A43 2.10224 -0.00002 -0.00009 -0.00019 -0.00028 2.10196 A44 2.09069 0.00004 -0.00092 0.00024 -0.00069 2.09000 A45 2.09025 -0.00002 0.00101 -0.00005 0.00094 2.09120 A46 1.89058 0.00013 -0.00086 0.00105 0.00019 1.89078 D1 -1.47511 -0.00016 -0.02818 -0.00642 -0.03460 -1.50971 D2 1.64323 -0.00014 -0.02996 -0.00160 -0.03157 1.61165 D3 0.73393 0.00001 -0.02916 -0.00377 -0.03290 0.70103 D4 -2.43092 0.00002 -0.03094 0.00104 -0.02987 -2.46079 D5 2.78513 -0.00021 -0.02723 -0.00619 -0.03344 2.75169 D6 -0.37972 -0.00019 -0.02901 -0.00138 -0.03040 -0.41013 D7 -1.09600 -0.00037 -0.06462 0.00217 -0.06246 -1.15846 D8 2.06758 -0.00038 -0.06865 0.00059 -0.06808 1.99951 D9 3.01688 0.00025 -0.06582 0.00300 -0.06282 2.95406 D10 -0.10272 0.00024 -0.06985 0.00142 -0.06843 -0.17115 D11 0.88096 -0.00011 -0.06339 0.00030 -0.06308 0.81788 D12 -2.23865 -0.00012 -0.06742 -0.00128 -0.06869 -2.30734 D13 2.83206 -0.00039 -0.01865 0.00280 -0.01588 2.81618 D14 -1.27542 0.00004 -0.01704 0.00418 -0.01284 -1.28826 D15 0.84486 0.00010 -0.02106 0.00708 -0.01398 0.83088 D16 0.20169 0.00003 0.01382 0.00665 0.02048 0.22217 D17 -2.95900 -0.00001 0.01224 0.00367 0.01591 -2.94309 D18 -2.91576 0.00002 0.01566 0.00166 0.01733 -2.89843 D19 0.20673 -0.00002 0.01408 -0.00132 0.01276 0.21949 D20 3.11243 -0.00002 -0.00288 -0.00177 -0.00466 3.10777 D21 -0.02813 -0.00005 -0.00293 -0.00249 -0.00543 -0.03355 D22 -0.00982 0.00001 -0.00127 0.00124 -0.00003 -0.00984 D23 3.13282 -0.00001 -0.00131 0.00052 -0.00080 3.13202 D24 -3.12475 0.00004 0.00123 0.00220 0.00342 -3.12133 D25 0.02022 0.00002 0.00176 0.00098 0.00273 0.02296 D26 -0.00139 -0.00001 -0.00028 -0.00063 -0.00092 -0.00231 D27 -3.13960 -0.00003 0.00025 -0.00186 -0.00160 -3.14121 D28 0.01356 -0.00001 0.00153 -0.00087 0.00066 0.01422 D29 -3.13238 -0.00000 0.00156 -0.00060 0.00096 -3.13142 D30 -3.12907 0.00002 0.00159 -0.00015 0.00143 -3.12764 D31 0.00818 0.00002 0.00162 0.00011 0.00173 0.00991 D32 -0.00601 0.00000 -0.00023 -0.00013 -0.00036 -0.00637 D33 3.13350 0.00001 0.00004 0.00037 0.00041 3.13391 D34 3.13994 -0.00000 -0.00026 -0.00040 -0.00066 3.13928 D35 -0.00373 0.00001 0.00001 0.00010 0.00011 -0.00362 D36 -0.00519 -0.00000 -0.00132 0.00075 -0.00057 -0.00576 D37 3.13797 -0.00001 -0.00187 0.00120 -0.00067 3.13730 D38 3.13849 -0.00001 -0.00159 0.00025 -0.00134 3.13714 D39 -0.00154 -0.00001 -0.00214 0.00070 -0.00144 -0.00298 D40 0.00888 0.00001 0.00158 -0.00036 0.00122 0.01009 D41 -3.13616 0.00002 0.00103 0.00089 0.00192 -3.13424 D42 -3.13428 0.00001 0.00212 -0.00081 0.00132 -3.13296 D43 0.00387 0.00003 0.00158 0.00044 0.00202 0.00589 D44 -3.12620 -0.00003 -0.00431 -0.00128 -0.00561 -3.13181 D45 0.01541 -0.00006 -0.00417 -0.00333 -0.00752 0.00790 D46 -0.00607 -0.00001 -0.00044 0.00033 -0.00011 -0.00618 D47 3.13555 -0.00004 -0.00030 -0.00172 -0.00202 3.13352 D48 3.12156 0.00001 0.00395 0.00156 0.00550 3.12706 D49 -0.01844 0.00008 0.00526 0.00604 0.01128 -0.00716 D50 0.00184 0.00001 -0.00011 0.00004 -0.00007 0.00177 D51 -3.13816 0.00008 0.00120 0.00452 0.00572 -3.13245 D52 0.00485 0.00002 0.00069 -0.00046 0.00023 0.00508 D53 -3.14046 -0.00002 -0.00009 -0.00166 -0.00175 3.14097 D54 -3.13676 0.00004 0.00055 0.00159 0.00214 -3.13463 D55 0.00110 0.00000 -0.00023 0.00040 0.00016 0.00127 D56 0.00066 -0.00001 -0.00038 0.00022 -0.00016 0.00050 D57 3.13879 -0.00002 -0.00142 0.00014 -0.00127 3.13752 D58 -3.13719 0.00002 0.00040 0.00142 0.00182 -3.13537 D59 0.00094 0.00001 -0.00063 0.00134 0.00071 0.00165 D60 -0.00488 0.00001 -0.00017 0.00015 -0.00002 -0.00490 D61 3.13749 -0.00002 -0.00020 -0.00121 -0.00141 3.13608 D62 3.14018 0.00002 0.00086 0.00023 0.00109 3.14127 D63 -0.00064 -0.00001 0.00084 -0.00113 -0.00030 -0.00094 D64 0.00363 -0.00000 0.00042 -0.00028 0.00013 0.00377 D65 -3.13955 -0.00007 -0.00089 -0.00476 -0.00566 3.13798 D66 -3.13873 0.00002 0.00044 0.00107 0.00152 -3.13722 D67 0.00127 -0.00005 -0.00087 -0.00340 -0.00427 -0.00300 Item Value Threshold Converged? Maximum Force 0.001360 0.000450 NO RMS Force 0.000243 0.000300 YES Maximum Displacement 0.253778 0.001800 NO RMS Displacement 0.056462 0.001200 NO Predicted change in Energy=-3.118541D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.100166 -0.468599 -0.217606 2 6 0 -0.050773 -0.603369 1.318360 3 6 0 1.120912 -0.148427 2.119922 4 6 0 2.143218 0.657478 1.603911 5 6 0 3.185852 1.076583 2.422354 6 6 0 3.230377 0.684330 3.756682 7 6 0 2.222310 -0.125701 4.277949 8 6 0 1.174006 -0.533071 3.467559 9 1 0 0.382753 -1.156127 3.863231 10 1 0 2.256450 -0.435880 5.315222 11 1 0 4.048285 1.007021 4.389817 12 1 0 3.966708 1.707576 2.015805 13 1 0 2.128025 0.958442 0.567951 14 8 0 -1.031297 -1.084334 1.863008 15 6 0 -0.630612 0.907692 -0.622952 16 6 0 -1.956138 1.245434 -0.336869 17 6 0 -2.464683 2.485634 -0.705527 18 6 0 -1.656181 3.404130 -1.371371 19 6 0 -0.338044 3.071201 -1.664746 20 6 0 0.173192 1.830492 -1.290731 21 1 0 1.199065 1.578080 -1.525872 22 1 0 0.297365 3.776795 -2.186891 23 1 0 -2.053001 4.369332 -1.662287 24 1 0 -3.494665 2.732831 -0.477326 25 1 0 -2.593894 0.534148 0.175152 26 8 0 1.172091 -0.782130 -0.770825 27 1 0 1.055014 -0.980616 -1.708201 28 1 0 -0.833464 -1.218734 -0.524441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542658 0.000000 3 C 2.656610 1.490744 0.000000 4 C 3.101410 2.546541 1.400307 0.000000 5 C 4.489420 3.810090 2.419937 1.390174 0.000000 6 C 5.311941 4.285968 2.796839 2.411858 1.391501 7 C 5.071635 3.762211 2.422947 2.787491 2.411874 8 C 3.899758 2.474688 1.402461 2.414532 2.780462 9 H 4.166429 2.640048 2.144637 3.390122 3.862446 10 H 6.013892 4.618034 3.403237 3.870670 3.394115 11 H 6.373025 5.369309 3.880335 3.393042 2.149312 12 H 5.124776 4.686902 3.399138 2.144173 1.083129 13 H 2.760141 2.783797 2.155933 1.078899 2.138168 14 O 2.361163 1.220408 2.360918 3.630233 4.771455 15 C 1.529658 2.527491 3.421488 3.565902 4.885469 16 C 2.529183 3.128622 4.176950 4.573515 5.837969 17 C 3.815298 4.411918 5.270477 5.468858 6.610417 18 C 4.330171 5.086456 5.702809 5.552642 6.576862 19 C 3.831577 4.741720 5.178635 4.760970 5.753323 20 C 2.551889 3.575080 4.055471 3.692684 4.840609 21 H 2.754715 3.796113 4.034693 3.396244 4.448293 22 H 4.696753 5.620838 5.885086 5.244758 6.072861 23 H 5.413524 6.133590 6.692457 6.484918 7.414315 24 H 4.673247 5.120070 6.029171 6.358016 7.468642 25 H 2.716328 3.011367 4.248273 4.949423 6.224919 26 O 1.422319 2.427354 2.959834 2.941927 4.207903 27 H 1.954093 3.244250 3.918087 3.851964 5.082719 28 H 1.092967 2.094564 3.458005 4.112261 5.486983 6 7 8 9 10 6 C 0.000000 7 C 1.394299 0.000000 8 C 2.407139 1.386226 0.000000 9 H 3.392285 2.148892 1.082052 0.000000 10 H 2.152313 1.083195 2.143593 2.477454 0.000000 11 H 1.083496 2.151688 3.388794 4.288663 2.479720 12 H 2.149387 3.394278 3.863583 4.945555 4.290167 13 H 3.385014 3.866308 3.397424 4.286752 4.949465 14 O 4.987588 4.163757 2.782416 2.450629 4.811191 15 C 5.842800 5.764190 4.697310 5.041041 6.738117 16 C 6.631134 6.374636 5.237801 5.373895 7.246989 17 C 7.455851 7.322705 6.306131 6.499528 8.189857 18 C 7.587667 7.708256 6.850311 7.235624 8.646669 19 C 6.915393 7.217424 6.451173 6.996312 8.231098 20 C 6.011360 6.247861 5.406421 5.960464 7.288005 21 H 5.729781 6.134675 5.421434 6.097925 7.209346 22 H 7.313819 7.792884 7.163536 7.806727 8.824191 23 H 8.417752 8.588947 7.795028 8.185044 9.505107 24 H 8.206667 7.966659 6.929988 6.999914 8.756122 25 H 6.839009 6.361144 5.116246 5.031836 7.133520 26 O 5.185110 5.198459 4.245696 4.715655 6.191583 27 H 6.113035 6.158527 5.196437 5.614588 7.146234 28 H 6.201973 5.796156 4.520634 4.553544 6.652976 11 12 13 14 15 11 H 0.000000 12 H 2.476563 0.000000 13 H 4.277431 2.457283 0.000000 14 O 6.046543 5.726968 3.978872 0.000000 15 C 6.857827 5.360802 3.005146 3.210719 0.000000 16 C 7.645358 6.389738 4.193024 3.335058 1.397474 17 C 8.400451 7.026650 5.004701 4.625650 2.420854 18 C 8.454487 6.779981 4.905362 5.567584 2.800736 19 C 7.756188 5.825532 3.940836 5.494918 2.419029 20 C 6.925538 5.033791 2.834880 4.460165 1.394127 21 H 6.590868 4.496676 2.372976 4.852574 2.147650 22 H 8.061894 5.950496 4.345525 6.465107 3.396881 23 H 9.228152 7.539907 5.838588 6.573740 3.884116 24 H 9.141313 7.933407 5.987964 5.110391 3.399286 25 H 7.880707 6.914219 4.757188 2.812481 2.151972 26 O 6.172988 4.666244 2.394937 3.447220 2.475298 27 H 7.077867 5.438066 3.176818 4.137268 2.754053 28 H 7.275671 6.169100 3.834558 2.399399 2.138350 16 17 18 19 20 16 C 0.000000 17 C 1.390188 0.000000 18 C 2.412495 1.393075 0.000000 19 C 2.777572 2.405323 1.390826 0.000000 20 C 2.405451 2.780298 2.414424 1.393057 0.000000 21 H 3.388169 3.862598 3.392751 2.147417 1.082321 22 H 3.861172 3.389756 2.149487 1.083626 2.146304 23 H 3.394828 2.152485 1.083381 2.150867 3.397013 24 H 2.144562 1.083534 2.151739 3.389501 3.863809 25 H 1.083894 2.144898 3.392319 3.861440 3.389113 26 O 3.753019 4.889649 5.087686 4.234118 2.844977 27 H 3.987843 5.040686 5.166240 4.284824 2.975604 28 H 2.714352 4.051668 4.771271 4.466461 3.301263 21 22 23 24 25 21 H 0.000000 22 H 2.466649 0.000000 23 H 4.287846 2.480026 0.000000 24 H 4.946110 4.288586 2.482069 0.000000 25 H 4.286002 4.945036 4.286885 2.464006 0.000000 26 O 2.478188 4.853265 6.142758 5.849761 4.100012 27 H 2.569226 4.841089 6.187392 6.000361 4.376764 28 H 3.599473 5.384963 5.831676 4.764356 2.580919 26 27 28 26 O 0.000000 27 H 0.965286 0.000000 28 H 2.067263 2.241503 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 0.637382 1.027819 -1.123207 2 6 0 -0.559732 1.335889 -0.200274 3 6 0 -1.666953 0.362056 0.018886 4 6 0 -1.600979 -0.981939 -0.368650 5 6 0 -2.657875 -1.842729 -0.095525 6 6 0 -3.796729 -1.371177 0.550173 7 6 0 -3.876324 -0.032524 0.931937 8 6 0 -2.817813 0.824459 0.673564 9 1 0 -2.865915 1.863591 0.971436 10 1 0 -4.763234 0.338266 1.431154 11 1 0 -4.621496 -2.043294 0.755067 12 1 0 -2.592940 -2.882725 -0.391092 13 1 0 -0.729377 -1.357951 -0.881433 14 8 0 -0.555339 2.415209 0.369326 15 6 0 1.732826 0.283479 -0.357821 16 6 0 2.418790 0.936405 0.669834 17 6 0 3.426238 0.284955 1.372177 18 6 0 3.766481 -1.027599 1.052657 19 6 0 3.091866 -1.680455 0.026466 20 6 0 2.078758 -1.029536 -0.673909 21 1 0 1.561076 -1.543691 -1.473327 22 1 0 3.352641 -2.699713 -0.233059 23 1 0 4.554067 -1.534550 1.597105 24 1 0 3.949526 0.804577 2.166034 25 1 0 2.164744 1.959844 0.920548 26 8 0 0.185999 0.349721 -2.289151 27 1 0 0.867438 0.427216 -2.968425 28 1 0 1.022573 2.014372 -1.393240 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9691417 0.3348618 0.3087143 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1008.6554280133 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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= 504 RedAO= T EigKep= 1.03D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632224/Gau-9355.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999869 0.015292 -0.003107 0.004270 Ang= 1.85 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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= 13725963. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 164. Iteration 1 A*A^-1 deviation from orthogonality is 5.17D-15 for 1769 508. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 164. Iteration 1 A^-1*A deviation from orthogonality is 1.03D-14 for 1257 1222. Error on total polarization charges = 0.01776 SCF Done: E(RB3LYP) = -691.368166000 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0042 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 -0.000295550 0.000430411 -0.000401187 2 6 -0.000245953 -0.000260264 0.000371346 3 6 0.000330331 -0.000068538 0.000107434 4 6 -0.000266463 -0.000074107 -0.000051736 5 6 -0.000016503 0.000012500 0.000019400 6 6 -0.000013067 0.000019096 -0.000005247 7 6 0.000018933 -0.000004614 -0.000003177 8 6 -0.000086856 -0.000022340 -0.000080818 9 1 0.000012232 0.000000062 0.000026101 10 1 -0.000021964 -0.000003497 -0.000001702 11 1 0.000009811 -0.000002747 -0.000015374 12 1 -0.000008228 -0.000008745 -0.000018300 13 1 -0.000001963 -0.000059259 0.000071415 14 8 0.000256017 0.000215826 -0.000168507 15 6 0.000589984 -0.000008048 -0.000217508 16 6 -0.000219360 0.000037278 -0.000021050 17 6 0.000040895 -0.000131339 0.000128813 18 6 0.000148908 0.000025355 -0.000053650 19 6 -0.000110147 0.000064525 -0.000024456 20 6 -0.000215572 -0.000156301 0.000180209 21 1 -0.000064809 -0.000023946 -0.000206597 22 1 0.000010721 -0.000007812 0.000012154 23 1 0.000008576 0.000000619 0.000001317 24 1 -0.000004731 0.000007861 -0.000019285 25 1 0.000034387 -0.000025246 -0.000028667 26 8 0.000087578 0.000028073 0.000266414 27 1 -0.000041868 0.000138708 0.000034451 28 1 0.000064662 -0.000123511 0.000098208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589984 RMS 0.000149617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000414864 RMS 0.000096512 Search for a local minimum. Step number 22 out of a maximum of 152 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 17 18 19 20 21 22 DE= -2.99D-05 DEPred=-3.12D-05 R= 9.58D-01 TightC=F SS= 1.41D+00 RLast= 1.85D-01 DXNew= 4.3405D-01 5.5583D-01 Trust test= 9.58D-01 RLast= 1.85D-01 DXMaxT set to 4.34D-01 ITU= 1 1 1 -1 0 -1 0 -1 1 -1 1 1 1 1 1 1 -1 0 -1 0 ITU= 0 0 Eigenvalues --- 0.00104 0.00192 0.01019 0.01211 0.01618 Eigenvalues --- 0.01787 0.02112 0.02140 0.02158 0.02176 Eigenvalues --- 0.02182 0.02189 0.02192 0.02195 0.02198 Eigenvalues --- 0.02199 0.02203 0.02214 0.02221 0.02226 Eigenvalues --- 0.02289 0.02861 0.03739 0.06568 0.07475 Eigenvalues --- 0.08291 0.15346 0.15792 0.15983 0.15992 Eigenvalues --- 0.15999 0.16002 0.16003 0.16008 0.16013 Eigenvalues --- 0.16033 0.16686 0.17540 0.21545 0.21933 Eigenvalues --- 0.22008 0.22054 0.22363 0.22925 0.23831 Eigenvalues --- 0.24159 0.25666 0.27681 0.29372 0.30171 Eigenvalues --- 0.34188 0.35372 0.35490 0.35556 0.35571 Eigenvalues --- 0.35573 0.35580 0.35612 0.35623 0.35841 Eigenvalues --- 0.36051 0.39071 0.40956 0.41989 0.42447 Eigenvalues --- 0.42983 0.43794 0.44844 0.45865 0.46614 Eigenvalues --- 0.46833 0.46923 0.47025 0.47722 0.48337 Eigenvalues --- 0.54280 0.57612 0.95666 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 RFO step: Lambda=-3.38292993D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.20100 0.09823 -0.47628 -0.03810 -0.07715 RFO-DIIS coefs: 0.29229 Iteration 1 RMS(Cart)= 0.05086340 RMS(Int)= 0.00067300 Iteration 2 RMS(Cart)= 0.00111502 RMS(Int)= 0.00000593 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91520 0.00026 -0.00019 0.00020 0.00001 2.91521 R2 2.89064 -0.00020 0.00009 -0.00004 0.00005 2.89069 R3 2.68779 -0.00012 -0.00062 0.00083 0.00021 2.68800 R4 2.06541 0.00001 0.00016 0.00001 0.00017 2.06558 R5 2.81710 -0.00007 0.00012 -0.00075 -0.00064 2.81646 R6 2.30624 -0.00037 -0.00041 -0.00019 -0.00060 2.30564 R7 2.64620 -0.00030 -0.00053 -0.00026 -0.00079 2.64541 R8 2.65027 -0.00007 -0.00028 -0.00026 -0.00054 2.64973 R9 2.62705 -0.00004 -0.00018 0.00002 -0.00016 2.62688 R10 2.03882 -0.00008 -0.00001 0.00029 0.00028 2.03911 R11 2.62956 -0.00001 0.00011 0.00010 0.00021 2.62976 R12 2.04682 -0.00000 0.00002 -0.00003 -0.00002 2.04680 R13 2.63484 0.00003 -0.00005 0.00006 0.00001 2.63485 R14 2.04751 -0.00000 -0.00005 0.00004 -0.00001 2.04750 R15 2.61959 0.00001 0.00022 0.00003 0.00026 2.61985 R16 2.04694 -0.00000 0.00000 0.00000 0.00000 2.04694 R17 2.04478 -0.00000 0.00002 0.00007 0.00009 2.04487 R18 2.64084 0.00011 0.00027 0.00043 0.00070 2.64154 R19 2.63452 -0.00022 -0.00090 0.00022 -0.00068 2.63383 R20 2.62707 -0.00011 -0.00047 0.00020 -0.00027 2.62680 R21 2.04826 -0.00002 -0.00006 -0.00010 -0.00016 2.04810 R22 2.63253 0.00007 0.00050 -0.00025 0.00026 2.63279 R23 2.04758 0.00000 0.00001 0.00002 0.00003 2.04762 R24 2.62828 -0.00013 -0.00047 0.00003 -0.00043 2.62784 R25 2.04729 -0.00000 -0.00001 -0.00001 -0.00002 2.04727 R26 2.63250 0.00003 0.00050 -0.00025 0.00025 2.63274 R27 2.04776 -0.00001 0.00004 -0.00004 0.00000 2.04776 R28 2.04529 -0.00001 0.00013 -0.00003 0.00010 2.04539 R29 1.82413 -0.00006 -0.00016 -0.00018 -0.00034 1.82379 A1 1.93216 0.00041 0.00175 0.00233 0.00410 1.93626 A2 1.91704 -0.00025 -0.00417 0.00008 -0.00408 1.91296 A3 1.81423 -0.00018 0.00089 -0.00117 -0.00029 1.81394 A4 1.98827 -0.00012 -0.00096 0.00061 -0.00032 1.98795 A5 1.88648 -0.00002 0.00248 -0.00132 0.00114 1.88762 A6 1.91734 0.00015 0.00028 -0.00074 -0.00048 1.91686 A7 2.13396 -0.00007 -0.00388 -0.00057 -0.00445 2.12950 A8 2.04098 0.00002 0.00291 0.00035 0.00326 2.04424 A9 2.10806 0.00005 0.00103 0.00024 0.00126 2.10933 A10 2.15472 -0.00028 -0.00182 -0.00104 -0.00287 2.15186 A11 2.05187 0.00015 0.00097 0.00069 0.00165 2.05352 A12 2.07636 0.00013 0.00080 0.00035 0.00115 2.07751 A13 2.09914 0.00001 -0.00022 -0.00015 -0.00037 2.09877 A14 2.09913 -0.00003 0.00008 0.00004 0.00011 2.09924 A15 2.08491 0.00002 0.00014 0.00011 0.00026 2.08517 A16 2.09851 -0.00002 -0.00014 -0.00008 -0.00022 2.09828 A17 2.08903 -0.00001 -0.00006 0.00010 0.00004 2.08907 A18 2.09564 0.00003 0.00021 -0.00002 0.00019 2.09582 A19 2.09339 -0.00001 0.00012 0.00010 0.00022 2.09361 A20 2.09501 -0.00001 -0.00030 0.00005 -0.00025 2.09476 A21 2.09478 0.00003 0.00017 -0.00015 0.00003 2.09481 A22 2.09315 -0.00002 0.00008 -0.00011 -0.00004 2.09311 A23 2.09622 0.00003 0.00020 -0.00006 0.00015 2.09637 A24 2.09382 -0.00001 -0.00028 0.00017 -0.00011 2.09371 A25 2.10573 -0.00008 -0.00064 -0.00012 -0.00076 2.10497 A26 2.07329 0.00007 0.00071 0.00003 0.00073 2.07403 A27 2.10417 0.00001 -0.00007 0.00009 0.00002 2.10419 A28 2.08532 -0.00024 0.00061 0.00001 0.00064 2.08596 A29 2.12063 0.00025 -0.00108 0.00053 -0.00053 2.12010 A30 2.07712 -0.00001 0.00036 -0.00055 -0.00018 2.07694 A31 2.10400 -0.00001 -0.00042 0.00031 -0.00012 2.10388 A32 2.09002 -0.00004 0.00022 -0.00002 0.00020 2.09022 A33 2.08916 0.00005 0.00020 -0.00028 -0.00008 2.08908 A34 2.09744 -0.00001 0.00032 -0.00014 0.00017 2.09762 A35 2.08910 0.00002 -0.00025 0.00029 0.00004 2.08914 A36 2.09663 -0.00001 -0.00006 -0.00015 -0.00021 2.09642 A37 2.08637 -0.00001 -0.00020 0.00002 -0.00018 2.08619 A38 2.09807 0.00001 0.00010 -0.00002 0.00008 2.09814 A39 2.09874 -0.00000 0.00011 -0.00000 0.00010 2.09884 A40 2.09945 0.00000 -0.00004 0.00011 0.00007 2.09952 A41 2.09613 0.00001 0.00018 -0.00004 0.00014 2.09627 A42 2.08761 -0.00001 -0.00014 -0.00006 -0.00020 2.08740 A43 2.10196 0.00004 -0.00001 0.00024 0.00022 2.10219 A44 2.09000 0.00004 -0.00106 0.00104 -0.00002 2.08999 A45 2.09120 -0.00008 0.00107 -0.00128 -0.00021 2.09099 A46 1.89078 -0.00013 0.00030 0.00021 0.00051 1.89129 D1 -1.50971 -0.00006 0.00370 -0.00425 -0.00054 -1.51025 D2 1.61165 -0.00003 0.00691 -0.00316 0.00376 1.61541 D3 0.70103 -0.00010 0.00072 -0.00170 -0.00099 0.70005 D4 -2.46079 -0.00007 0.00393 -0.00061 0.00332 -2.45747 D5 2.75169 -0.00013 -0.00045 -0.00315 -0.00360 2.74809 D6 -0.41013 -0.00010 0.00276 -0.00206 0.00070 -0.40943 D7 -1.15846 0.00007 0.05406 0.00189 0.05594 -1.10252 D8 1.99951 0.00011 0.05776 0.00273 0.06048 2.05999 D9 2.95406 0.00017 0.05889 -0.00053 0.05836 3.01243 D10 -0.17115 0.00020 0.06258 0.00031 0.06290 -0.10825 D11 0.81788 0.00006 0.05738 0.00098 0.05836 0.87624 D12 -2.30734 0.00010 0.06108 0.00182 0.06290 -2.24443 D13 2.81618 -0.00011 -0.03500 0.00227 -0.03272 2.78346 D14 -1.28826 0.00015 -0.03662 0.00588 -0.03075 -1.31901 D15 0.83088 0.00016 -0.03389 0.00404 -0.02985 0.80103 D16 0.22217 0.00002 0.03620 0.00190 0.03810 0.26026 D17 -2.94309 0.00001 0.03311 0.00203 0.03515 -2.90795 D18 -2.89843 -0.00001 0.03284 0.00077 0.03361 -2.86482 D19 0.21949 -0.00002 0.02976 0.00090 0.03067 0.25016 D20 3.10777 -0.00000 -0.00218 -0.00079 -0.00296 3.10481 D21 -0.03355 -0.00002 0.00137 -0.00183 -0.00046 -0.03402 D22 -0.00984 0.00001 0.00094 -0.00092 0.00002 -0.00982 D23 3.13202 -0.00001 0.00449 -0.00197 0.00252 3.13454 D24 -3.12133 0.00001 0.00123 0.00029 0.00154 -3.11979 D25 0.02296 0.00001 0.00209 0.00049 0.00259 0.02554 D26 -0.00231 -0.00001 -0.00173 0.00040 -0.00134 -0.00365 D27 -3.14121 -0.00001 -0.00088 0.00059 -0.00029 -3.14150 D28 0.01422 -0.00000 0.00037 0.00074 0.00111 0.01533 D29 -3.13142 -0.00001 0.00074 0.00010 0.00084 -3.13058 D30 -3.12764 0.00002 -0.00315 0.00178 -0.00137 -3.12901 D31 0.00991 0.00001 -0.00278 0.00114 -0.00164 0.00827 D32 -0.00637 -0.00000 -0.00092 -0.00002 -0.00094 -0.00731 D33 3.13391 -0.00001 -0.00072 -0.00039 -0.00111 3.13279 D34 3.13928 0.00001 -0.00129 0.00062 -0.00067 3.13861 D35 -0.00362 0.00000 -0.00109 0.00025 -0.00084 -0.00447 D36 -0.00576 -0.00000 0.00013 -0.00050 -0.00037 -0.00613 D37 3.13730 0.00000 0.00047 -0.00058 -0.00011 3.13719 D38 3.13714 0.00001 -0.00006 -0.00014 -0.00020 3.13695 D39 -0.00298 0.00001 0.00027 -0.00021 0.00006 -0.00292 D40 0.01009 0.00000 0.00120 0.00031 0.00152 0.01161 D41 -3.13424 0.00000 0.00033 0.00011 0.00045 -3.13379 D42 -3.13296 0.00000 0.00087 0.00039 0.00126 -3.13170 D43 0.00589 0.00000 -0.00000 0.00019 0.00019 0.00608 D44 -3.13181 -0.00005 0.00364 -0.00208 0.00155 -3.13026 D45 0.00790 -0.00001 0.00316 -0.00013 0.00302 0.01092 D46 -0.00618 -0.00008 0.00001 -0.00289 -0.00288 -0.00907 D47 3.13352 -0.00004 -0.00048 -0.00093 -0.00141 3.13212 D48 3.12706 0.00002 -0.00294 0.00074 -0.00220 3.12486 D49 -0.00716 0.00010 -0.00332 0.00084 -0.00249 -0.00964 D50 0.00177 0.00005 0.00074 0.00157 0.00231 0.00407 D51 -3.13245 0.00013 0.00036 0.00167 0.00202 -3.13042 D52 0.00508 0.00004 -0.00065 0.00208 0.00143 0.00651 D53 3.14097 0.00003 0.00023 0.00155 0.00178 -3.14043 D54 -3.13463 0.00001 -0.00016 0.00012 -0.00005 -3.13467 D55 0.00127 -0.00001 0.00071 -0.00040 0.00031 0.00158 D56 0.00050 0.00001 0.00054 0.00010 0.00064 0.00114 D57 3.13752 -0.00001 0.00051 0.00007 0.00058 3.13809 D58 -3.13537 0.00003 -0.00034 0.00062 0.00028 -3.13509 D59 0.00165 0.00000 -0.00037 0.00059 0.00022 0.00187 D60 -0.00490 -0.00004 0.00020 -0.00141 -0.00121 -0.00611 D61 3.13608 -0.00004 -0.00063 0.00008 -0.00054 3.13553 D62 3.14127 -0.00001 0.00023 -0.00138 -0.00115 3.14012 D63 -0.00094 -0.00001 -0.00060 0.00011 -0.00049 -0.00142 D64 0.00377 0.00000 -0.00085 0.00057 -0.00027 0.00349 D65 3.13798 -0.00007 -0.00047 0.00048 0.00001 3.13799 D66 -3.13722 0.00001 -0.00002 -0.00092 -0.00094 -3.13815 D67 -0.00300 -0.00007 0.00036 -0.00101 -0.00066 -0.00366 Item Value Threshold Converged? Maximum Force 0.000415 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.199095 0.001800 NO RMS Displacement 0.050959 0.001200 NO Predicted change in Energy=-1.499364D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092088 -0.464206 -0.217686 2 6 0 -0.055518 -0.605479 1.318059 3 6 0 1.111458 -0.150371 2.125747 4 6 0 2.109412 0.694486 1.625753 5 6 0 3.147901 1.115106 2.448529 6 6 0 3.212758 0.684537 3.770265 7 6 0 2.228754 -0.164662 4.274924 8 6 0 1.183381 -0.572720 3.460868 9 1 0 0.410316 -1.225818 3.843973 10 1 0 2.278944 -0.504646 5.302156 11 1 0 4.028112 1.007888 4.406340 12 1 0 3.909679 1.777007 2.055170 13 1 0 2.077388 1.026456 0.599538 14 8 0 -1.036034 -1.093945 1.855287 15 6 0 -0.621210 0.911241 -0.627705 16 6 0 -1.929984 1.272731 -0.295440 17 6 0 -2.437068 2.511877 -0.669082 18 6 0 -1.645188 3.405098 -1.387495 19 6 0 -0.345440 3.047389 -1.728752 20 6 0 0.164955 1.807859 -1.349233 21 1 0 1.176568 1.536217 -1.621967 22 1 0 0.276765 3.732650 -2.292247 23 1 0 -2.040985 4.369694 -1.681761 24 1 0 -3.453167 2.778392 -0.403383 25 1 0 -2.555093 0.581426 0.257714 26 8 0 1.187750 -0.773272 -0.756011 27 1 0 1.079273 -0.997897 -1.688325 28 1 0 -0.818936 -1.216825 -0.533958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542663 0.000000 3 C 2.653054 1.490408 0.000000 4 C 3.096359 2.543916 1.399889 0.000000 5 C 4.483354 3.807922 2.419240 1.390087 0.000000 6 C 5.305221 4.284750 2.795885 2.411722 1.391611 7 C 5.065528 3.762349 2.422296 2.787559 2.412126 8 C 3.894914 2.475394 1.402177 2.414745 2.780814 9 H 4.162877 2.642360 2.144875 3.390427 3.862844 10 H 6.007669 4.618756 3.402662 3.870736 3.394387 11 H 6.365904 5.368097 3.879374 3.392830 2.149253 12 H 5.118892 4.684268 3.398501 2.144111 1.083120 13 H 2.756185 2.780067 2.155750 1.079049 2.138370 14 O 2.363223 1.220092 2.361186 3.625604 4.768350 15 C 1.529686 2.531095 3.422083 3.547020 4.869392 16 C 2.529992 3.105588 4.139775 4.510219 5.774005 17 C 3.815725 4.397547 5.243154 5.407371 6.546934 18 C 4.330368 5.092328 5.708180 5.524862 6.552316 19 C 3.831294 4.765560 5.215878 4.776521 5.778134 20 C 2.551225 3.603784 4.099514 3.724387 4.878614 21 H 2.753758 3.840397 4.110252 3.482297 4.542293 22 H 4.696111 5.653679 5.940811 5.285807 6.129430 23 H 5.413715 6.139491 6.698208 6.455432 7.387569 24 H 4.673947 5.094896 5.984141 6.277129 7.380652 25 H 2.717672 2.963266 4.179553 4.862296 6.132587 26 O 1.422428 2.423972 2.949298 2.945603 4.204432 27 H 1.954403 3.237297 3.907235 3.861147 5.085034 28 H 1.093056 2.094402 3.455109 4.110072 5.483515 6 7 8 9 10 6 C 0.000000 7 C 1.394303 0.000000 8 C 2.407237 1.386363 0.000000 9 H 3.392428 2.149067 1.082098 0.000000 10 H 2.152406 1.083196 2.143649 2.477530 0.000000 11 H 1.083490 2.151704 3.388913 4.288840 2.479885 12 H 2.149591 3.394539 3.863924 4.945940 4.290472 13 H 3.385185 3.866540 3.397620 4.286984 4.949698 14 O 4.988223 4.168579 2.788435 2.462558 4.818429 15 C 5.838908 5.771969 4.709046 5.062309 6.751213 16 C 6.582076 6.344244 5.216185 5.371638 7.225457 17 C 7.414007 7.305953 6.299117 6.515030 8.185099 18 C 7.589702 7.733925 6.879714 7.282770 8.685409 19 C 6.962976 7.279276 6.509581 7.063054 8.302891 20 C 6.063020 6.307237 5.462730 6.019368 7.352387 21 H 5.826456 6.226829 5.502987 6.171910 7.302316 22 H 7.393585 7.882070 7.242685 7.890338 8.924032 23 H 8.420616 8.618187 7.827555 8.237255 9.549663 24 H 8.138680 7.926686 6.903620 7.000016 8.728608 25 H 6.754017 6.291248 5.056524 4.992097 7.070633 26 O 5.168466 5.173432 4.221648 4.687117 6.161514 27 H 6.097421 6.129920 5.167766 5.577256 7.109805 28 H 6.196456 5.789716 4.514730 4.547244 6.645622 11 12 13 14 15 11 H 0.000000 12 H 2.476605 0.000000 13 H 4.277547 2.457536 0.000000 14 O 6.047408 5.722097 3.970693 0.000000 15 C 6.853258 5.336322 2.966788 3.218400 0.000000 16 C 7.594458 6.315167 4.113474 3.320532 1.397843 17 C 8.355863 6.945702 4.918962 4.619230 2.420968 18 C 8.455854 6.734922 4.843946 5.579255 2.800917 19 C 7.805567 5.834208 3.921123 5.520227 2.418984 20 C 6.977862 5.061015 2.840018 4.486846 1.393765 21 H 6.689613 4.587942 2.450799 4.889238 2.147360 22 H 8.146656 5.993550 4.350649 6.497807 3.396676 23 H 9.230420 7.489799 5.774302 6.585741 3.884288 24 H 9.068498 7.826798 5.887459 5.093046 3.399494 25 H 7.793045 6.815683 4.666345 2.768871 2.152359 26 O 6.155490 4.670713 2.422394 3.444841 2.475153 27 H 7.061428 5.452068 3.213807 4.128067 2.767917 28 H 7.269785 6.166557 3.834817 2.402233 2.139287 16 17 18 19 20 16 C 0.000000 17 C 1.390045 0.000000 18 C 2.412609 1.393210 0.000000 19 C 2.777512 2.405115 1.390596 0.000000 20 C 2.405330 2.780066 2.414385 1.393188 0.000000 21 H 3.388180 3.862417 3.392639 2.147453 1.082374 22 H 3.861111 3.389667 2.149365 1.083627 2.146298 23 H 3.394906 2.152646 1.083371 2.150714 3.397020 24 H 2.144471 1.083552 2.151750 3.389238 3.863596 25 H 1.083810 2.144650 3.392310 3.861294 3.388964 26 O 3.757462 4.892756 5.087542 4.230171 2.839059 27 H 4.018894 5.071688 5.186478 4.289030 2.970391 28 H 2.736642 4.066919 4.772147 4.453679 3.283509 21 22 23 24 25 21 H 0.000000 22 H 2.466422 0.000000 23 H 4.287752 2.480017 0.000000 24 H 4.945947 4.288451 2.482086 0.000000 25 H 4.286037 4.944890 4.286823 2.463787 0.000000 26 O 2.466524 4.846983 6.142625 5.854637 4.107519 27 H 2.536849 4.835991 6.208630 6.037752 4.414742 28 H 3.570020 5.365580 5.832671 4.787273 2.621963 26 27 28 26 O 0.000000 27 H 0.965108 0.000000 28 H 2.067084 2.232419 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 0.629346 1.030318 -1.117763 2 6 0 -0.569187 1.336304 -0.195971 3 6 0 -1.670027 0.355191 0.020562 4 6 0 -1.573752 -0.997118 -0.328267 5 6 0 -2.624058 -1.866613 -0.057753 6 6 0 -3.786175 -1.395091 0.545347 7 6 0 -3.895475 -0.047962 0.887951 8 6 0 -2.843072 0.817948 0.633685 9 1 0 -2.914066 1.863878 0.901879 10 1 0 -4.800460 0.322621 1.353768 11 1 0 -4.606018 -2.074084 0.747280 12 1 0 -2.535866 -2.913237 -0.322236 13 1 0 -0.682869 -1.373428 -0.806874 14 8 0 -0.574367 2.417480 0.369409 15 6 0 1.730748 0.291639 -0.355395 16 6 0 2.371413 0.924272 0.713853 17 6 0 3.384305 0.277981 1.412839 18 6 0 3.776971 -1.007960 1.047870 19 6 0 3.149467 -1.638839 -0.020768 20 6 0 2.130217 -0.993561 -0.717703 21 1 0 1.649489 -1.490663 -1.550364 22 1 0 3.451301 -2.636768 -0.316203 23 1 0 4.568558 -1.510861 1.590248 24 1 0 3.870929 0.780794 2.240161 25 1 0 2.076657 1.927078 1.000456 26 8 0 0.175405 0.347385 -2.280020 27 1 0 0.840842 0.448841 -2.971636 28 1 0 1.008878 2.017861 -1.392511 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9716700 0.3345136 0.3086795 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1008.7631179080 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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= 504 RedAO= T EigKep= 1.04D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632224/Gau-9355.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999989 -0.001710 0.001420 -0.004042 Ang= -0.53 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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= 13983843. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2146. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 2130 894. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2146. Iteration 1 A^-1*A deviation from orthogonality is 9.20D-15 for 1260 1239. Error on total polarization charges = 0.01775 SCF Done: E(RB3LYP) = -691.368176821 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0041 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 -0.000100986 0.000146362 -0.000152334 2 6 0.000017053 0.000006606 0.000144524 3 6 0.000018292 -0.000083794 0.000087980 4 6 -0.000088159 -0.000039392 -0.000062622 5 6 0.000025830 0.000013938 0.000018405 6 6 -0.000007580 0.000003548 -0.000018487 7 6 0.000002958 0.000003883 -0.000003458 8 6 -0.000018979 -0.000009900 -0.000046736 9 1 -0.000008592 0.000003416 0.000013443 10 1 -0.000000547 0.000002930 -0.000001316 11 1 -0.000004769 0.000001287 -0.000000211 12 1 0.000000153 0.000004901 0.000008295 13 1 -0.000032168 -0.000003800 -0.000063825 14 8 0.000068543 0.000058076 -0.000067601 15 6 0.000129414 -0.000046151 -0.000119515 16 6 -0.000038435 0.000078622 0.000042000 17 6 0.000017553 -0.000094667 0.000002538 18 6 0.000065972 0.000031934 -0.000046825 19 6 -0.000088653 0.000070538 0.000017089 20 6 0.000021794 -0.000143528 0.000088301 21 1 0.000017733 0.000013704 0.000062682 22 1 0.000005108 -0.000008193 -0.000007509 23 1 -0.000001662 0.000004797 0.000001196 24 1 -0.000001860 -0.000008030 -0.000015411 25 1 0.000022962 -0.000022517 0.000021050 26 8 -0.000005343 0.000008722 0.000126990 27 1 -0.000020800 0.000077942 -0.000053440 28 1 0.000005168 -0.000071234 0.000024796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152334 RMS 0.000056269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000333181 RMS 0.000062492 Search for a local minimum. Step number 23 out of a maximum of 152 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 17 18 19 20 21 22 23 DE= -1.08D-05 DEPred=-1.50D-05 R= 7.22D-01 TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 7.2999D-01 5.1437D-01 Trust test= 7.22D-01 RLast= 1.71D-01 DXMaxT set to 5.14D-01 ITU= 1 1 1 1 -1 0 -1 0 -1 1 -1 1 1 1 1 1 1 -1 0 -1 ITU= 0 0 0 Eigenvalues --- 0.00150 0.00185 0.01007 0.01200 0.01609 Eigenvalues --- 0.01789 0.02112 0.02150 0.02160 0.02176 Eigenvalues --- 0.02182 0.02189 0.02192 0.02195 0.02197 Eigenvalues --- 0.02200 0.02204 0.02217 0.02224 0.02226 Eigenvalues --- 0.02279 0.02768 0.03698 0.06532 0.07458 Eigenvalues --- 0.08261 0.15419 0.15872 0.15979 0.15994 Eigenvalues --- 0.15998 0.16001 0.16003 0.16008 0.16014 Eigenvalues --- 0.16066 0.16879 0.17692 0.21195 0.21709 Eigenvalues --- 0.22008 0.22040 0.22235 0.22650 0.23802 Eigenvalues --- 0.24239 0.24954 0.27486 0.28728 0.29540 Eigenvalues --- 0.34155 0.35351 0.35492 0.35556 0.35571 Eigenvalues --- 0.35573 0.35579 0.35612 0.35622 0.35768 Eigenvalues --- 0.36010 0.39014 0.40842 0.41847 0.42419 Eigenvalues --- 0.42965 0.43847 0.44550 0.45925 0.46608 Eigenvalues --- 0.46833 0.46922 0.47031 0.47710 0.48224 Eigenvalues --- 0.54286 0.55833 0.95628 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 RFO step: Lambda=-6.31127917D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94606 0.18074 -0.29930 0.11888 -0.02172 RFO-DIIS coefs: 0.07658 -0.00123 Iteration 1 RMS(Cart)= 0.01760900 RMS(Int)= 0.00008104 Iteration 2 RMS(Cart)= 0.00013099 RMS(Int)= 0.00000121 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91521 0.00000 0.00072 -0.00003 0.00069 2.91591 R2 2.89069 -0.00018 -0.00066 -0.00049 -0.00115 2.88954 R3 2.68800 -0.00007 0.00017 -0.00024 -0.00007 2.68793 R4 2.06558 0.00004 -0.00004 0.00009 0.00005 2.06563 R5 2.81646 -0.00015 0.00089 -0.00075 0.00014 2.81660 R6 2.30564 -0.00011 0.00002 -0.00027 -0.00025 2.30539 R7 2.64541 -0.00006 0.00019 -0.00040 -0.00020 2.64521 R8 2.64973 -0.00006 0.00020 -0.00018 0.00002 2.64975 R9 2.62688 0.00001 0.00008 -0.00001 0.00007 2.62696 R10 2.03911 0.00006 -0.00021 0.00016 -0.00005 2.03906 R11 2.62976 -0.00001 -0.00007 -0.00003 -0.00010 2.62967 R12 2.04680 0.00000 -0.00000 0.00003 0.00003 2.04683 R13 2.63485 0.00003 -0.00003 0.00014 0.00011 2.63496 R14 2.04750 -0.00000 0.00001 -0.00002 -0.00001 2.04749 R15 2.61985 0.00002 -0.00008 0.00005 -0.00003 2.61982 R16 2.04694 -0.00000 0.00001 -0.00001 0.00000 2.04695 R17 2.04487 0.00001 -0.00005 0.00003 -0.00002 2.04485 R18 2.64154 -0.00001 -0.00007 0.00013 0.00006 2.64160 R19 2.63383 -0.00013 0.00019 -0.00044 -0.00025 2.63359 R20 2.62680 -0.00005 -0.00001 -0.00017 -0.00018 2.62662 R21 2.04810 0.00001 0.00005 -0.00002 0.00002 2.04813 R22 2.63279 0.00005 -0.00005 0.00020 0.00015 2.63293 R23 2.04762 -0.00000 -0.00001 0.00000 -0.00001 2.04760 R24 2.62784 -0.00005 0.00013 -0.00029 -0.00016 2.62769 R25 2.04727 0.00000 0.00000 0.00001 0.00001 2.04729 R26 2.63274 0.00007 -0.00008 0.00022 0.00014 2.63288 R27 2.04776 0.00000 -0.00002 0.00001 -0.00001 2.04775 R28 2.04539 -0.00000 -0.00001 -0.00004 -0.00005 2.04534 R29 1.82379 0.00004 0.00017 -0.00004 0.00012 1.82391 A1 1.93626 0.00005 -0.00066 -0.00013 -0.00079 1.93547 A2 1.91296 -0.00006 0.00048 0.00063 0.00111 1.91407 A3 1.81394 0.00003 -0.00070 0.00013 -0.00057 1.81337 A4 1.98795 -0.00008 0.00040 -0.00068 -0.00028 1.98767 A5 1.88762 0.00005 0.00032 0.00023 0.00056 1.88818 A6 1.91686 0.00003 0.00006 -0.00011 -0.00006 1.91680 A7 2.12950 -0.00033 0.00140 -0.00038 0.00101 2.13052 A8 2.04424 0.00014 -0.00108 0.00008 -0.00101 2.04324 A9 2.10933 0.00019 -0.00033 0.00029 -0.00004 2.10929 A10 2.15186 -0.00033 0.00087 -0.00087 -0.00000 2.15186 A11 2.05352 0.00023 -0.00055 0.00043 -0.00012 2.05340 A12 2.07751 0.00010 -0.00032 0.00044 0.00012 2.07763 A13 2.09877 -0.00002 0.00006 -0.00009 -0.00003 2.09874 A14 2.09924 -0.00003 -0.00028 -0.00015 -0.00042 2.09882 A15 2.08517 0.00005 0.00021 0.00024 0.00046 2.08563 A16 2.09828 -0.00003 0.00012 -0.00010 0.00002 2.09831 A17 2.08907 0.00002 -0.00013 0.00009 -0.00004 2.08903 A18 2.09582 0.00001 0.00001 0.00001 0.00002 2.09584 A19 2.09361 0.00002 -0.00010 0.00005 -0.00005 2.09356 A20 2.09476 -0.00001 0.00004 -0.00004 0.00000 2.09477 A21 2.09481 -0.00001 0.00006 -0.00001 0.00005 2.09486 A22 2.09311 0.00001 0.00003 0.00002 0.00006 2.09317 A23 2.09637 -0.00001 0.00005 -0.00005 -0.00000 2.09637 A24 2.09371 0.00000 -0.00009 0.00003 -0.00006 2.09365 A25 2.10497 -0.00007 0.00021 -0.00033 -0.00012 2.10485 A26 2.07403 0.00005 -0.00000 0.00012 0.00012 2.07415 A27 2.10419 0.00003 -0.00021 0.00021 -0.00000 2.10418 A28 2.08596 0.00002 -0.00104 0.00044 -0.00060 2.08536 A29 2.12010 -0.00007 0.00111 -0.00059 0.00053 2.12063 A30 2.07694 0.00005 -0.00005 0.00016 0.00011 2.07705 A31 2.10388 -0.00002 0.00014 -0.00018 -0.00004 2.10384 A32 2.09022 -0.00002 -0.00019 -0.00016 -0.00034 2.08988 A33 2.08908 0.00004 0.00004 0.00034 0.00038 2.08946 A34 2.09762 0.00001 -0.00012 0.00011 -0.00001 2.09761 A35 2.08914 -0.00001 0.00006 -0.00003 0.00003 2.08917 A36 2.09642 -0.00000 0.00005 -0.00007 -0.00002 2.09640 A37 2.08619 -0.00002 0.00006 -0.00007 -0.00001 2.08618 A38 2.09814 0.00001 -0.00002 0.00004 0.00002 2.09817 A39 2.09884 0.00001 -0.00004 0.00003 -0.00001 2.09883 A40 2.09952 -0.00000 0.00002 0.00000 0.00002 2.09954 A41 2.09627 0.00001 -0.00003 0.00006 0.00003 2.09630 A42 2.08740 -0.00001 0.00001 -0.00007 -0.00006 2.08735 A43 2.10219 -0.00002 -0.00006 -0.00002 -0.00007 2.10211 A44 2.08999 -0.00001 0.00024 -0.00003 0.00021 2.09019 A45 2.09099 0.00002 -0.00019 0.00005 -0.00014 2.09085 A46 1.89129 -0.00006 -0.00009 -0.00052 -0.00061 1.89068 D1 -1.51025 0.00006 -0.00163 0.00039 -0.00124 -1.51149 D2 1.61541 0.00005 -0.00247 -0.00064 -0.00312 1.61229 D3 0.70005 -0.00005 -0.00123 -0.00013 -0.00135 0.69869 D4 -2.45747 -0.00006 -0.00207 -0.00116 -0.00324 -2.46071 D5 2.74809 -0.00003 -0.00133 0.00011 -0.00121 2.74688 D6 -0.40943 -0.00004 -0.00217 -0.00093 -0.00310 -0.41253 D7 -1.10252 -0.00009 -0.01729 0.00055 -0.01674 -1.11926 D8 2.05999 -0.00011 -0.01872 -0.00028 -0.01900 2.04099 D9 3.01243 0.00001 -0.01772 0.00034 -0.01738 2.99505 D10 -0.10825 -0.00000 -0.01915 -0.00049 -0.01963 -0.12789 D11 0.87624 -0.00001 -0.01829 0.00077 -0.01752 0.85872 D12 -2.24443 -0.00002 -0.01972 -0.00006 -0.01978 -2.26421 D13 2.78346 0.00007 0.01554 0.00278 0.01832 2.80178 D14 -1.31901 0.00002 0.01536 0.00259 0.01794 -1.30106 D15 0.80103 0.00005 0.01609 0.00234 0.01843 0.81946 D16 0.26026 -0.00002 -0.01465 0.00106 -0.01359 0.24667 D17 -2.90795 -0.00002 -0.01449 0.00091 -0.01359 -2.92153 D18 -2.86482 -0.00000 -0.01376 0.00213 -0.01163 -2.87645 D19 0.25016 -0.00001 -0.01361 0.00198 -0.01162 0.23853 D20 3.10481 -0.00000 0.00071 -0.00052 0.00019 3.10500 D21 -0.03402 -0.00000 -0.00044 -0.00066 -0.00110 -0.03511 D22 -0.00982 -0.00000 0.00056 -0.00037 0.00019 -0.00963 D23 3.13454 -0.00000 -0.00060 -0.00050 -0.00110 3.13344 D24 -3.11979 0.00001 0.00001 0.00017 0.00018 -3.11962 D25 0.02554 0.00000 -0.00059 0.00015 -0.00045 0.02509 D26 -0.00365 0.00000 0.00017 0.00001 0.00018 -0.00347 D27 -3.14150 -0.00001 -0.00043 -0.00002 -0.00045 3.14124 D28 0.01533 0.00000 -0.00081 0.00043 -0.00038 0.01495 D29 -3.13058 0.00000 -0.00074 0.00029 -0.00044 -3.13102 D30 -3.12901 0.00000 0.00033 0.00057 0.00090 -3.12811 D31 0.00827 0.00000 0.00041 0.00043 0.00083 0.00910 D32 -0.00731 -0.00000 0.00033 -0.00014 0.00020 -0.00712 D33 3.13279 0.00000 0.00041 -0.00014 0.00027 3.13306 D34 3.13861 -0.00000 0.00026 0.00000 0.00026 3.13887 D35 -0.00447 0.00000 0.00034 -0.00000 0.00033 -0.00413 D36 -0.00613 -0.00000 0.00039 -0.00023 0.00017 -0.00597 D37 3.13719 0.00000 0.00050 -0.00015 0.00035 3.13754 D38 3.13695 -0.00000 0.00032 -0.00022 0.00010 3.13704 D39 -0.00292 0.00000 0.00042 -0.00014 0.00029 -0.00264 D40 0.01161 0.00000 -0.00065 0.00029 -0.00036 0.01126 D41 -3.13379 0.00001 -0.00003 0.00031 0.00028 -3.13351 D42 -3.13170 -0.00000 -0.00075 0.00021 -0.00054 -3.13225 D43 0.00608 0.00001 -0.00014 0.00023 0.00009 0.00617 D44 -3.13026 0.00003 -0.00138 0.00024 -0.00114 -3.13140 D45 0.01092 0.00001 -0.00197 0.00029 -0.00168 0.00924 D46 -0.00907 0.00004 0.00003 0.00104 0.00107 -0.00800 D47 3.13212 0.00002 -0.00056 0.00109 0.00052 3.13264 D48 3.12486 -0.00001 0.00137 -0.00009 0.00128 3.12613 D49 -0.00964 -0.00003 0.00252 -0.00046 0.00206 -0.00758 D50 0.00407 -0.00003 -0.00004 -0.00092 -0.00096 0.00311 D51 -3.13042 -0.00004 0.00111 -0.00129 -0.00018 -3.13060 D52 0.00651 -0.00003 -0.00005 -0.00053 -0.00059 0.00592 D53 -3.14043 -0.00002 -0.00047 -0.00045 -0.00092 -3.14135 D54 -3.13467 -0.00000 0.00054 -0.00059 -0.00004 -3.13471 D55 0.00158 -0.00000 0.00013 -0.00050 -0.00037 0.00120 D56 0.00114 -0.00000 0.00008 -0.00010 -0.00002 0.00112 D57 3.13809 0.00001 -0.00007 0.00000 -0.00006 3.13803 D58 -3.13509 -0.00000 0.00050 -0.00018 0.00032 -3.13477 D59 0.00187 0.00000 0.00035 -0.00008 0.00027 0.00214 D60 -0.00611 0.00002 -0.00009 0.00021 0.00012 -0.00599 D61 3.13553 0.00001 -0.00033 0.00028 -0.00005 3.13548 D62 3.14012 0.00001 0.00006 0.00011 0.00017 3.14029 D63 -0.00142 0.00000 -0.00018 0.00018 -0.00000 -0.00142 D64 0.00349 0.00000 0.00007 0.00030 0.00038 0.00387 D65 3.13799 0.00002 -0.00108 0.00067 -0.00041 3.13758 D66 -3.13815 0.00001 0.00031 0.00024 0.00055 -3.13761 D67 -0.00366 0.00002 -0.00084 0.00060 -0.00024 -0.00390 Item Value Threshold Converged? Maximum Force 0.000333 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.063511 0.001800 NO RMS Displacement 0.017613 0.001200 NO Predicted change in Energy=-2.882688D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094078 -0.464909 -0.217714 2 6 0 -0.054229 -0.604756 1.318449 3 6 0 1.114530 -0.150842 2.124364 4 6 0 2.121180 0.679503 1.617834 5 6 0 3.161190 1.100013 2.438811 6 6 0 3.218469 0.683936 3.765474 7 6 0 2.225447 -0.150746 4.276797 8 6 0 1.178902 -0.558890 3.464319 9 1 0 0.398846 -1.200497 3.852608 10 1 0 2.269482 -0.479239 5.308043 11 1 0 4.034830 1.007289 4.400249 12 1 0 3.930074 1.750429 2.040118 13 1 0 2.095067 0.999137 0.587571 14 8 0 -1.035435 -1.089591 1.857401 15 6 0 -0.623850 0.909954 -0.626587 16 6 0 -1.938440 1.263138 -0.308515 17 6 0 -2.446470 2.502402 -0.680120 18 6 0 -1.649424 3.404451 -1.381745 19 6 0 -0.343649 3.055312 -1.708212 20 6 0 0.167641 1.815439 -1.330755 21 1 0 1.183937 1.550510 -1.592342 22 1 0 0.282663 3.747412 -2.258639 23 1 0 -2.045931 4.369213 -1.674528 24 1 0 -3.467351 2.762136 -0.426325 25 1 0 -2.567149 0.564729 0.231504 26 8 0 1.184035 -0.774189 -0.759907 27 1 0 1.074219 -0.983211 -1.695754 28 1 0 -0.821801 -1.217919 -0.531122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543031 0.000000 3 C 2.654186 1.490481 0.000000 4 C 3.096173 2.543887 1.399782 0.000000 5 C 4.483622 3.807934 2.419159 1.390126 0.000000 6 C 5.306468 4.284765 2.795829 2.411726 1.391560 7 C 5.067497 3.762296 2.422210 2.787520 2.412096 8 C 3.897009 2.475373 1.402186 2.414749 2.780844 9 H 4.165523 2.642375 2.144949 3.390435 3.862863 10 H 6.010043 4.618684 3.402583 3.870700 3.394359 11 H 6.367168 5.368108 3.879313 3.392835 2.149206 12 H 5.118528 4.684269 3.398414 2.144132 1.083134 13 H 2.753955 2.779592 2.155374 1.079023 2.138663 14 O 2.362728 1.219958 2.361116 3.626472 4.769073 15 C 1.529079 2.530213 3.422716 3.553269 4.874352 16 C 2.529043 3.112281 4.151971 4.531221 5.794879 17 C 3.814774 4.401310 5.252195 5.428350 6.568125 18 C 4.329667 5.090131 5.707220 5.535366 6.561180 19 C 3.830904 4.758208 5.205224 4.773095 5.771038 20 C 2.550949 3.595115 4.086650 3.714949 4.866497 21 H 2.754058 3.827654 4.088193 3.455765 4.512501 22 H 4.695844 5.643618 5.924449 5.274396 6.112337 23 H 5.413019 6.137195 6.697089 6.466717 7.397386 24 H 4.672933 5.101921 5.998757 6.304572 7.410074 25 H 2.716253 2.977232 4.201157 4.890349 6.162190 26 O 1.422392 2.425195 2.951679 2.940257 4.201614 27 H 1.954010 3.240686 3.909957 3.852351 5.078375 28 H 1.093083 2.094290 3.455378 4.108450 5.482474 6 7 8 9 10 6 C 0.000000 7 C 1.394359 0.000000 8 C 2.407311 1.386348 0.000000 9 H 3.392485 2.149043 1.082088 0.000000 10 H 2.152457 1.083197 2.143602 2.477455 0.000000 11 H 1.083485 2.151779 3.388983 4.288894 2.479982 12 H 2.149568 3.394547 3.863968 4.945973 4.290492 13 H 3.385329 3.866474 3.397423 4.286726 4.949634 14 O 4.988170 4.167524 2.786954 2.459738 4.816839 15 C 5.839923 5.769467 4.705627 5.055996 6.746929 16 C 6.597467 6.353118 5.222248 5.370973 7.231058 17 C 7.427090 7.310064 6.300095 6.507911 8.184649 18 C 7.588904 7.724840 6.869631 7.266320 8.671455 19 C 6.947903 7.259435 6.491201 7.041728 8.279452 20 C 6.046437 6.288488 5.445440 6.001381 7.331911 21 H 5.796246 6.198856 5.478998 6.150763 7.274174 22 H 7.368431 7.853787 7.218014 7.864009 8.891945 23 H 8.419549 8.607727 7.816233 8.218749 9.533445 24 H 8.160287 7.938022 6.910426 6.997086 8.735029 25 H 6.780600 6.312311 5.074101 5.002554 7.089013 26 O 5.171472 5.180888 4.229711 4.698249 6.171321 27 H 6.099361 6.139192 5.178547 5.593537 7.122907 28 H 6.196901 5.791430 4.516711 4.550535 6.648122 11 12 13 14 15 11 H 0.000000 12 H 2.476580 0.000000 13 H 4.277763 2.457963 0.000000 14 O 6.047360 5.723231 3.971812 0.000000 15 C 6.854331 5.343775 2.979034 3.215241 0.000000 16 C 7.610379 6.339793 4.140271 3.322942 1.397875 17 C 8.369753 6.973196 4.948980 4.618706 2.420888 18 C 8.455093 6.750980 4.866719 5.573640 2.800818 19 C 7.789658 5.832444 3.930116 5.511114 2.418882 20 C 6.960795 5.052020 2.839241 4.477826 1.393634 21 H 6.658365 4.558070 2.426147 4.878163 2.147345 22 H 8.119594 5.980874 4.351865 6.486583 3.396547 23 H 9.229361 7.507946 5.798479 6.579830 3.884195 24 H 9.091646 7.863128 5.922553 5.095627 3.399438 25 H 7.820513 6.847691 4.695929 2.779652 2.152187 26 O 6.158563 4.664179 2.406317 3.446131 2.474380 27 H 7.063183 5.439249 3.191458 4.133626 2.758737 28 H 7.270271 6.164632 3.830788 2.401489 2.139192 16 17 18 19 20 16 C 0.000000 17 C 1.389950 0.000000 18 C 2.412586 1.393288 0.000000 19 C 2.777480 2.405106 1.390513 0.000000 20 C 2.405325 2.780076 2.414391 1.393261 0.000000 21 H 3.388220 3.862396 3.392548 2.147412 1.082346 22 H 3.861075 3.389681 2.149308 1.083623 2.146327 23 H 3.394886 2.152734 1.083377 2.150635 3.397034 24 H 2.144398 1.083546 2.151802 3.389203 3.863598 25 H 1.083822 2.144807 3.392464 3.861276 3.388806 26 O 3.755569 4.891112 5.086866 4.230624 2.839911 27 H 4.005824 5.057298 5.173820 4.280208 2.964380 28 H 2.729850 4.062332 4.772298 4.458102 3.289327 21 22 23 24 25 21 H 0.000000 22 H 2.466298 0.000000 23 H 4.287644 2.479954 0.000000 24 H 4.945919 4.288443 2.482165 0.000000 25 H 4.285887 4.944867 4.287042 2.464082 0.000000 26 O 2.469245 4.848045 6.141970 5.852542 4.104507 27 H 2.538203 4.829306 6.195501 6.022037 4.401137 28 H 3.579577 5.372026 5.832831 4.780246 2.608769 26 27 28 26 O 0.000000 27 H 0.965173 0.000000 28 H 2.067031 2.237487 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 0.631890 1.025038 -1.122666 2 6 0 -0.566139 1.335646 -0.201150 3 6 0 -1.669748 0.358263 0.018638 4 6 0 -1.583430 -0.991784 -0.340960 5 6 0 -2.635537 -1.858094 -0.067046 6 6 0 -3.789431 -1.385451 0.550672 7 6 0 -3.888703 -0.040346 0.904331 8 6 0 -2.834595 0.822331 0.646250 9 1 0 -2.897735 1.866488 0.923133 10 1 0 -4.787186 0.331133 1.381874 11 1 0 -4.610635 -2.061931 0.755467 12 1 0 -2.555152 -2.903082 -0.340391 13 1 0 -0.699220 -1.368225 -0.831627 14 8 0 -0.566883 2.417409 0.362841 15 6 0 1.731480 0.287594 -0.357709 16 6 0 2.386281 0.930988 0.696490 17 6 0 3.397319 0.285713 1.398901 18 6 0 3.773545 -1.010421 1.052863 19 6 0 3.131446 -1.652342 -0.000310 20 6 0 2.114017 -1.007854 -0.700775 21 1 0 1.622198 -1.513658 -1.521597 22 1 0 3.420415 -2.658277 -0.281078 23 1 0 4.563773 -1.512637 1.597862 24 1 0 3.895632 0.797186 2.213855 25 1 0 2.104054 1.941596 0.967953 26 8 0 0.178063 0.338876 -2.283020 27 1 0 0.851800 0.423954 -2.968877 28 1 0 1.012240 2.011482 -1.400323 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9711379 0.3346361 0.3087426 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1008.8073067932 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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= 504 RedAO= T EigKep= 1.03D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632224/Gau-9355.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002068 -0.000475 0.001323 Ang= 0.29 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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= 13867500. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 485. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 518 468. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 485. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-14 for 973 903. Error on total polarization charges = 0.01776 SCF Done: E(RB3LYP) = -691.368182304 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0041 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 -0.000004796 -0.000054480 -0.000098368 2 6 0.000154635 0.000100044 0.000022478 3 6 -0.000099166 -0.000125844 0.000021983 4 6 0.000005644 0.000048219 -0.000055962 5 6 0.000035752 0.000023533 -0.000009009 6 6 -0.000026134 -0.000007797 -0.000016364 7 6 -0.000011418 0.000000719 0.000003404 8 6 0.000038154 0.000013732 0.000006308 9 1 -0.000003421 -0.000002080 -0.000002862 10 1 0.000007156 0.000001858 -0.000000718 11 1 -0.000003097 -0.000001884 0.000007372 12 1 -0.000002535 0.000000558 0.000014075 13 1 0.000019642 0.000010925 0.000049972 14 8 -0.000084105 -0.000025410 0.000013555 15 6 -0.000006447 0.000054378 0.000025827 16 6 -0.000019510 0.000037720 -0.000023872 17 6 -0.000003445 -0.000033006 0.000006462 18 6 0.000016786 0.000007678 -0.000013939 19 6 -0.000007039 0.000027532 0.000002029 20 6 -0.000015991 -0.000033482 -0.000025921 21 1 0.000012665 0.000019105 0.000012418 22 1 0.000006593 -0.000002446 0.000000663 23 1 -0.000005693 -0.000003747 0.000000145 24 1 -0.000001028 0.000003625 -0.000002912 25 1 0.000005634 -0.000006187 0.000008116 26 8 -0.000008879 -0.000073920 0.000098684 27 1 0.000002650 0.000050911 -0.000040238 28 1 -0.000002608 -0.000030254 -0.000003324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154635 RMS 0.000038836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087815 RMS 0.000019673 Search for a local minimum. Step number 24 out of a maximum of 152 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 17 18 19 20 21 22 23 24 DE= -5.48D-06 DEPred=-2.88D-06 R= 1.90D+00 TightC=F SS= 1.41D+00 RLast= 6.11D-02 DXNew= 8.6506D-01 1.8315D-01 Trust test= 1.90D+00 RLast= 6.11D-02 DXMaxT set to 5.14D-01 ITU= 1 1 1 1 1 -1 0 -1 0 -1 1 -1 1 1 1 1 1 1 -1 0 ITU= -1 0 0 0 Eigenvalues --- 0.00137 0.00181 0.00776 0.01180 0.01613 Eigenvalues --- 0.01791 0.02112 0.02151 0.02161 0.02175 Eigenvalues --- 0.02182 0.02189 0.02191 0.02195 0.02197 Eigenvalues --- 0.02200 0.02204 0.02215 0.02223 0.02225 Eigenvalues --- 0.02275 0.02817 0.03729 0.06584 0.07465 Eigenvalues --- 0.08228 0.15516 0.15874 0.15970 0.15992 Eigenvalues --- 0.15999 0.16001 0.16002 0.16010 0.16014 Eigenvalues --- 0.16075 0.16820 0.17456 0.20762 0.21834 Eigenvalues --- 0.21992 0.22036 0.22166 0.22715 0.23902 Eigenvalues --- 0.24309 0.24501 0.27138 0.29205 0.29866 Eigenvalues --- 0.34017 0.35380 0.35534 0.35556 0.35572 Eigenvalues --- 0.35574 0.35579 0.35612 0.35621 0.35735 Eigenvalues --- 0.36221 0.38781 0.41095 0.41697 0.42410 Eigenvalues --- 0.42820 0.43571 0.43982 0.45819 0.46628 Eigenvalues --- 0.46860 0.46913 0.47021 0.47702 0.48043 Eigenvalues --- 0.54197 0.57395 0.95793 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 RFO step: Lambda=-9.67374515D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.73721 -0.41717 -0.19591 -0.22367 0.25268 RFO-DIIS coefs: -0.04476 -0.13709 0.02872 Iteration 1 RMS(Cart)= 0.00667797 RMS(Int)= 0.00001146 Iteration 2 RMS(Cart)= 0.00002026 RMS(Int)= 0.00000199 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91591 0.00004 0.00043 -0.00020 0.00023 2.91613 R2 2.88954 0.00007 -0.00045 0.00072 0.00027 2.88981 R3 2.68793 -0.00003 0.00012 -0.00021 -0.00010 2.68784 R4 2.06563 0.00002 0.00005 0.00001 0.00007 2.06569 R5 2.81660 -0.00003 -0.00021 -0.00010 -0.00031 2.81629 R6 2.30539 0.00008 -0.00026 0.00027 0.00001 2.30540 R7 2.64521 0.00009 -0.00023 0.00035 0.00012 2.64532 R8 2.64975 0.00000 -0.00018 0.00010 -0.00008 2.64966 R9 2.62696 0.00001 0.00002 0.00000 0.00003 2.62698 R10 2.03906 -0.00004 0.00002 -0.00012 -0.00010 2.03896 R11 2.62967 -0.00001 0.00003 -0.00005 -0.00003 2.62964 R12 2.04683 -0.00000 -0.00001 -0.00001 -0.00002 2.04681 R13 2.63496 -0.00001 0.00003 -0.00004 -0.00001 2.63495 R14 2.04749 0.00000 0.00001 0.00000 0.00001 2.04750 R15 2.61982 -0.00001 0.00005 -0.00003 0.00001 2.61983 R16 2.04695 -0.00000 -0.00000 -0.00001 -0.00001 2.04694 R17 2.04485 0.00000 0.00004 -0.00002 0.00002 2.04487 R18 2.64160 0.00001 0.00017 0.00000 0.00017 2.64177 R19 2.63359 0.00001 -0.00022 0.00012 -0.00011 2.63348 R20 2.62662 -0.00002 -0.00013 0.00002 -0.00011 2.62651 R21 2.04813 0.00001 0.00000 0.00001 0.00001 2.04814 R22 2.63293 0.00001 0.00009 0.00001 0.00009 2.63303 R23 2.04760 0.00000 0.00000 0.00001 0.00001 2.04761 R24 2.62769 -0.00001 -0.00013 0.00002 -0.00011 2.62758 R25 2.04729 -0.00000 0.00001 -0.00001 -0.00000 2.04728 R26 2.63288 0.00002 0.00011 0.00001 0.00012 2.63300 R27 2.04775 0.00000 -0.00001 0.00001 0.00000 2.04775 R28 2.04534 0.00000 -0.00003 0.00000 -0.00003 2.04531 R29 1.82391 0.00003 0.00002 0.00002 0.00004 1.82396 A1 1.93547 0.00002 0.00099 -0.00068 0.00032 1.93579 A2 1.91407 -0.00006 -0.00059 -0.00003 -0.00062 1.91345 A3 1.81337 0.00002 -0.00060 0.00055 -0.00005 1.81332 A4 1.98767 0.00004 0.00012 0.00008 0.00021 1.98787 A5 1.88818 -0.00001 0.00019 -0.00005 0.00014 1.88832 A6 1.91680 -0.00000 -0.00017 0.00017 -0.00002 1.91678 A7 2.13052 0.00002 -0.00077 0.00061 -0.00016 2.13036 A8 2.04324 -0.00004 0.00040 -0.00047 -0.00007 2.04317 A9 2.10929 0.00002 0.00040 -0.00015 0.00025 2.10954 A10 2.15186 -0.00002 -0.00098 0.00042 -0.00056 2.15130 A11 2.05340 0.00005 0.00060 -0.00011 0.00049 2.05388 A12 2.07763 -0.00003 0.00036 -0.00031 0.00005 2.07768 A13 2.09874 0.00001 -0.00011 0.00016 0.00004 2.09878 A14 2.09882 0.00002 -0.00006 0.00020 0.00014 2.09896 A15 2.08563 -0.00003 0.00018 -0.00036 -0.00019 2.08544 A16 2.09831 -0.00002 -0.00011 -0.00005 -0.00016 2.09815 A17 2.08903 0.00002 0.00008 0.00008 0.00017 2.08919 A18 2.09584 -0.00000 0.00002 -0.00003 -0.00001 2.09584 A19 2.09356 0.00002 0.00009 0.00004 0.00013 2.09369 A20 2.09477 -0.00001 -0.00005 0.00002 -0.00003 2.09474 A21 2.09486 -0.00001 -0.00004 -0.00006 -0.00010 2.09476 A22 2.09317 0.00001 -0.00000 0.00002 0.00001 2.09318 A23 2.09637 -0.00001 -0.00002 -0.00009 -0.00011 2.09626 A24 2.09365 0.00001 0.00002 0.00007 0.00009 2.09374 A25 2.10485 0.00001 -0.00024 0.00015 -0.00008 2.10477 A26 2.07415 -0.00001 0.00023 -0.00019 0.00004 2.07418 A27 2.10418 -0.00000 0.00001 0.00004 0.00005 2.10423 A28 2.08536 0.00001 -0.00060 0.00059 -0.00001 2.08535 A29 2.12063 0.00001 0.00065 -0.00056 0.00010 2.12072 A30 2.07705 -0.00001 -0.00005 -0.00005 -0.00010 2.07695 A31 2.10384 0.00001 0.00005 -0.00000 0.00004 2.10389 A32 2.08988 -0.00001 -0.00020 0.00006 -0.00014 2.08974 A33 2.08946 0.00000 0.00015 -0.00005 0.00010 2.08956 A34 2.09761 0.00000 0.00000 0.00003 0.00003 2.09764 A35 2.08917 0.00000 0.00006 -0.00002 0.00004 2.08921 A36 2.09640 -0.00001 -0.00006 -0.00001 -0.00007 2.09633 A37 2.08618 -0.00000 -0.00007 0.00002 -0.00005 2.08613 A38 2.09817 -0.00001 0.00002 -0.00005 -0.00003 2.09814 A39 2.09883 0.00001 0.00005 0.00003 0.00008 2.09890 A40 2.09954 -0.00000 0.00007 -0.00005 0.00002 2.09956 A41 2.09630 0.00001 0.00001 0.00006 0.00008 2.09638 A42 2.08735 -0.00001 -0.00008 -0.00001 -0.00010 2.08725 A43 2.10211 0.00001 0.00001 0.00005 0.00006 2.10217 A44 2.09019 0.00001 0.00018 -0.00002 0.00016 2.09035 A45 2.09085 -0.00001 -0.00019 -0.00002 -0.00022 2.09064 A46 1.89068 -0.00001 -0.00012 -0.00002 -0.00014 1.89053 D1 -1.51149 -0.00001 -0.00341 0.00071 -0.00270 -1.51419 D2 1.61229 0.00000 -0.00225 0.00054 -0.00171 1.61058 D3 0.69869 0.00001 -0.00296 0.00031 -0.00266 0.69603 D4 -2.46071 0.00002 -0.00180 0.00014 -0.00167 -2.46238 D5 2.74688 -0.00002 -0.00377 0.00078 -0.00299 2.74388 D6 -0.41253 -0.00000 -0.00261 0.00061 -0.00200 -0.41453 D7 -1.11926 -0.00003 0.00513 -0.00085 0.00429 -1.11497 D8 2.04099 -0.00002 0.00483 0.00015 0.00498 2.04598 D9 2.99505 0.00002 0.00504 -0.00034 0.00470 2.99975 D10 -0.12789 0.00003 0.00474 0.00066 0.00540 -0.12249 D11 0.85872 -0.00000 0.00505 -0.00057 0.00448 0.86320 D12 -2.26421 0.00001 0.00475 0.00043 0.00518 -2.25904 D13 2.80178 0.00003 -0.00062 0.00286 0.00224 2.80402 D14 -1.30106 0.00003 0.00033 0.00201 0.00233 -1.29873 D15 0.81946 0.00004 0.00053 0.00212 0.00265 0.82210 D16 0.24667 0.00004 0.00715 0.00211 0.00927 0.25594 D17 -2.92153 0.00003 0.00605 0.00228 0.00833 -2.91320 D18 -2.87645 0.00002 0.00595 0.00229 0.00824 -2.86821 D19 0.23853 0.00002 0.00484 0.00246 0.00730 0.24583 D20 3.10500 -0.00000 -0.00124 0.00029 -0.00095 3.10404 D21 -0.03511 0.00000 -0.00137 0.00056 -0.00081 -0.03592 D22 -0.00963 0.00000 -0.00013 0.00012 -0.00001 -0.00964 D23 3.13344 0.00001 -0.00025 0.00039 0.00014 3.13358 D24 -3.11962 0.00000 0.00085 -0.00028 0.00057 -3.11904 D25 0.02509 0.00000 0.00068 0.00008 0.00077 0.02586 D26 -0.00347 -0.00000 -0.00022 -0.00012 -0.00033 -0.00380 D27 3.14124 -0.00000 -0.00039 0.00025 -0.00014 3.14110 D28 0.01495 -0.00000 0.00036 -0.00008 0.00028 0.01523 D29 -3.13102 0.00000 0.00018 0.00012 0.00029 -3.13073 D30 -3.12811 -0.00001 0.00048 -0.00035 0.00013 -3.12798 D31 0.00910 -0.00000 0.00030 -0.00015 0.00015 0.00925 D32 -0.00712 -0.00000 -0.00024 0.00004 -0.00021 -0.00732 D33 3.13306 -0.00000 -0.00021 0.00000 -0.00021 3.13285 D34 3.13887 -0.00000 -0.00007 -0.00016 -0.00022 3.13865 D35 -0.00413 -0.00000 -0.00003 -0.00019 -0.00022 -0.00436 D36 -0.00597 0.00000 -0.00010 -0.00004 -0.00014 -0.00610 D37 3.13754 -0.00000 0.00008 -0.00026 -0.00018 3.13736 D38 3.13704 0.00000 -0.00013 -0.00000 -0.00013 3.13691 D39 -0.00264 -0.00000 0.00004 -0.00023 -0.00018 -0.00282 D40 0.01126 0.00000 0.00033 0.00008 0.00041 0.01166 D41 -3.13351 -0.00000 0.00051 -0.00030 0.00021 -3.13330 D42 -3.13225 0.00000 0.00016 0.00030 0.00046 -3.13179 D43 0.00617 0.00000 0.00033 -0.00007 0.00026 0.00643 D44 -3.13140 0.00001 -0.00020 0.00073 0.00054 -3.13086 D45 0.00924 0.00001 -0.00022 0.00104 0.00082 0.01005 D46 -0.00800 0.00000 0.00011 -0.00025 -0.00014 -0.00813 D47 3.13264 0.00000 0.00009 0.00006 0.00014 3.13278 D48 3.12613 -0.00001 0.00012 -0.00060 -0.00048 3.12566 D49 -0.00758 -0.00002 0.00092 -0.00178 -0.00086 -0.00844 D50 0.00311 0.00000 -0.00018 0.00039 0.00021 0.00332 D51 -3.13060 -0.00001 0.00062 -0.00079 -0.00017 -3.13077 D52 0.00592 -0.00000 -0.00005 0.00009 0.00004 0.00597 D53 -3.14135 -0.00000 -0.00034 0.00041 0.00006 -3.14129 D54 -3.13471 -0.00000 -0.00002 -0.00021 -0.00023 -3.13494 D55 0.00120 -0.00000 -0.00032 0.00010 -0.00022 0.00099 D56 0.00112 -0.00000 0.00005 -0.00008 -0.00003 0.00109 D57 3.13803 0.00000 0.00011 -0.00013 -0.00001 3.13802 D58 -3.13477 -0.00000 0.00034 -0.00039 -0.00005 -3.13482 D59 0.00214 -0.00000 0.00041 -0.00044 -0.00003 0.00211 D60 -0.00599 0.00000 -0.00011 0.00022 0.00010 -0.00589 D61 3.13548 0.00000 -0.00010 0.00015 0.00005 3.13553 D62 3.14029 0.00000 -0.00018 0.00027 0.00009 3.14038 D63 -0.00142 0.00000 -0.00017 0.00020 0.00003 -0.00139 D64 0.00387 -0.00000 0.00018 -0.00038 -0.00020 0.00367 D65 3.13758 0.00000 -0.00062 0.00080 0.00018 3.13776 D66 -3.13761 -0.00000 0.00017 -0.00031 -0.00014 -3.13775 D67 -0.00390 0.00001 -0.00063 0.00087 0.00024 -0.00366 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.025637 0.001800 NO RMS Displacement 0.006680 0.001200 NO Predicted change in Energy=-6.932951D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094118 -0.463628 -0.215951 2 6 0 -0.055688 -0.602104 1.320494 3 6 0 1.113683 -0.150445 2.126484 4 6 0 2.116853 0.685535 1.622148 5 6 0 3.157437 1.104804 2.443053 6 6 0 3.218844 0.681583 3.767255 7 6 0 2.229429 -0.158750 4.276301 8 6 0 1.182085 -0.565375 3.464078 9 1 0 0.404662 -1.211195 3.850685 10 1 0 2.276993 -0.492805 5.305596 11 1 0 4.035702 1.003781 4.401983 12 1 0 3.923464 1.759771 2.046336 13 1 0 2.087636 1.010677 0.593749 14 8 0 -1.038140 -1.084847 1.859065 15 6 0 -0.623613 0.910831 -0.627062 16 6 0 -1.937011 1.266298 -0.306227 17 6 0 -2.444998 2.504788 -0.680243 18 6 0 -1.649243 3.403916 -1.387160 19 6 0 -0.344823 3.052535 -1.716374 20 6 0 0.166457 1.813306 -1.336559 21 1 0 1.181797 1.546891 -1.600283 22 1 0 0.280560 3.742244 -2.270846 23 1 0 -2.045802 4.368085 -1.681813 24 1 0 -3.464868 2.766322 -0.424220 25 1 0 -2.564587 0.570211 0.238098 26 8 0 1.184770 -0.773488 -0.755845 27 1 0 1.076520 -0.981509 -1.692121 28 1 0 -0.821295 -1.217221 -0.529346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543151 0.000000 3 C 2.654029 1.490317 0.000000 4 C 3.096381 2.543412 1.399845 0.000000 5 C 4.483625 3.807604 2.419256 1.390139 0.000000 6 C 5.305955 4.284513 2.795730 2.411615 1.391545 7 C 5.066769 3.762329 2.422121 2.787475 2.412170 8 C 3.896365 2.475557 1.402142 2.414803 2.781008 9 H 4.164753 2.642874 2.144941 3.390511 3.863037 10 H 6.009202 4.618916 3.402536 3.870648 3.394361 11 H 6.366633 5.367860 3.879218 3.392749 2.149177 12 H 5.118829 4.683903 3.398561 2.144239 1.083126 13 H 2.754857 2.779039 2.155473 1.078970 2.138518 14 O 2.362791 1.219964 2.361136 3.625515 4.768489 15 C 1.529220 2.530708 3.424401 3.552444 4.874380 16 C 2.529239 3.110711 4.151142 4.526558 5.791203 17 C 3.814930 4.400515 5.252827 5.424128 6.565228 18 C 4.329900 5.091071 5.710773 5.534347 6.562059 19 C 3.831125 4.760520 5.210938 4.775800 5.775839 20 C 2.551096 3.597705 4.092215 3.718851 4.871694 21 H 2.754364 3.831512 4.095654 3.464148 4.521854 22 H 4.695992 5.646605 5.931579 5.279284 6.119915 23 H 5.413250 6.138174 6.700939 6.465681 7.398461 24 H 4.673105 5.100278 5.998062 6.298643 7.405189 25 H 2.716284 2.973294 4.197025 4.883111 6.155419 26 O 1.422342 2.424725 2.949756 2.941493 4.201470 27 H 1.953887 3.240631 3.908170 3.853013 5.077655 28 H 1.093117 2.094381 3.454792 4.108786 5.482451 6 7 8 9 10 6 C 0.000000 7 C 1.394356 0.000000 8 C 2.407324 1.386355 0.000000 9 H 3.392520 2.149085 1.082098 0.000000 10 H 2.152385 1.083192 2.143660 2.477595 0.000000 11 H 1.083489 2.151719 3.388960 4.288882 2.479787 12 H 2.149544 3.394586 3.864124 4.946138 4.290424 13 H 3.385126 3.866374 3.397462 4.286811 4.949527 14 O 4.988324 4.168656 2.788425 2.462558 4.818630 15 C 5.841837 5.772939 4.709263 5.060688 6.751307 16 C 6.596817 6.355277 5.224843 5.375995 7.234973 17 C 7.428555 7.315192 6.305318 6.516011 8.192255 18 C 7.594561 7.733787 6.877950 7.276867 8.682900 19 C 6.956387 7.269888 6.500600 7.052182 8.291647 20 C 6.053658 6.296749 5.453048 6.009313 7.341031 21 H 5.805927 6.208138 5.487205 6.158249 7.283610 22 H 7.379690 7.866446 7.228948 7.875602 8.906394 23 H 8.426099 8.617944 7.825502 8.230533 9.546659 24 H 8.160062 7.942038 6.914712 7.004907 8.741949 25 H 6.776093 6.310393 5.072874 5.004061 7.088754 26 O 5.168474 5.176071 4.225053 4.692577 6.165453 27 H 6.095918 6.134182 5.174041 5.588099 7.116742 28 H 6.195883 5.789778 4.515072 4.548371 6.646106 11 12 13 14 15 11 H 0.000000 12 H 2.476528 0.000000 13 H 4.277576 2.457929 0.000000 14 O 6.047535 5.722275 3.970229 0.000000 15 C 6.856322 5.342627 2.975100 3.214870 0.000000 16 C 7.609827 6.334291 4.131959 3.320293 1.397965 17 C 8.371471 6.967539 4.939655 4.616580 2.420944 18 C 8.461289 6.748864 4.859615 5.573187 2.800917 19 C 7.798761 5.835023 3.927175 5.512021 2.418930 20 C 6.968303 5.055882 2.839230 4.479102 1.393577 21 H 6.668353 4.567262 2.433484 4.880702 2.147380 22 H 8.131846 5.986569 4.351194 6.488139 3.396536 23 H 9.236656 7.505634 5.791000 6.579337 3.884293 24 H 9.091608 7.855205 5.911755 5.092535 3.399518 25 H 7.815993 6.839560 4.686542 2.774309 2.152186 26 O 6.155461 4.665841 2.412430 3.446162 2.474625 27 H 7.059479 5.440199 3.196304 4.134415 2.757853 28 H 7.269201 6.165173 3.832330 2.401885 2.139446 16 17 18 19 20 16 C 0.000000 17 C 1.389890 0.000000 18 C 2.412599 1.393337 0.000000 19 C 2.777448 2.405063 1.390454 0.000000 20 C 2.405282 2.780035 2.414408 1.393325 0.000000 21 H 3.388256 3.862342 3.392455 2.147326 1.082333 22 H 3.861044 3.389687 2.149303 1.083624 2.146326 23 H 3.394872 2.152760 1.083376 2.150627 3.397085 24 H 2.144374 1.083551 2.151807 3.389139 3.863564 25 H 1.083826 2.144817 3.392522 3.861250 3.388722 26 O 3.756116 4.891628 5.087327 4.230925 2.840017 27 H 4.006833 5.057594 5.172498 4.277185 2.960681 28 H 2.731753 4.063561 4.772447 4.457227 3.288060 21 22 23 24 25 21 H 0.000000 22 H 2.466062 0.000000 23 H 4.287562 2.480040 0.000000 24 H 4.945871 4.288436 2.482122 0.000000 25 H 4.285901 4.944842 4.287079 2.464159 0.000000 26 O 2.469259 4.848161 6.142458 5.853151 4.105013 27 H 2.532256 4.825176 6.194123 6.023124 4.403549 28 H 3.577653 5.370587 5.832945 4.782065 2.612078 26 27 28 26 O 0.000000 27 H 0.965196 0.000000 28 H 2.067003 2.238149 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 0.630558 1.023108 -1.122684 2 6 0 -0.566919 1.334194 -0.200411 3 6 0 -1.671010 0.357546 0.019106 4 6 0 -1.581030 -0.994590 -0.331892 5 6 0 -2.633236 -1.860783 -0.057922 6 6 0 -3.790871 -1.385853 0.550947 7 6 0 -3.893816 -0.038764 0.895884 8 6 0 -2.839518 0.823793 0.638141 9 1 0 -2.905414 1.869500 0.908495 10 1 0 -4.795372 0.334279 1.366353 11 1 0 -4.612249 -2.062149 0.755663 12 1 0 -2.550058 -2.907360 -0.324234 13 1 0 -0.693942 -1.372878 -0.815780 14 8 0 -0.566988 2.416090 0.363339 15 6 0 1.731844 0.287612 -0.358008 16 6 0 2.383879 0.931230 0.697886 17 6 0 3.396686 0.288128 1.399624 18 6 0 3.777667 -1.006057 1.051306 19 6 0 3.138429 -1.648112 -0.003446 20 6 0 2.119205 -1.005732 -0.703365 21 1 0 1.629653 -1.511893 -1.525304 22 1 0 3.430962 -2.652503 -0.286048 23 1 0 4.569320 -1.506532 1.595836 24 1 0 3.892743 0.799697 2.215901 25 1 0 2.097754 1.940243 0.971212 26 8 0 0.175333 0.334933 -2.281235 27 1 0 0.848990 0.417608 -2.967496 28 1 0 1.009648 2.009484 -1.402431 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9727930 0.3343330 0.3084451 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1008.7472748082 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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= 504 RedAO= T EigKep= 1.03D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632224/Gau-9355.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000636 0.000050 -0.000359 Ang= 0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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= 13854603. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 469. Iteration 1 A*A^-1 deviation from orthogonality is 3.81D-15 for 1814 495. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 475. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-14 for 1253 1232. Error on total polarization charges = 0.01776 SCF Done: E(RB3LYP) = -691.368183109 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0041 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 0.000053585 -0.000003158 0.000019783 2 6 0.000041428 0.000029933 -0.000073982 3 6 -0.000024238 -0.000003187 -0.000015676 4 6 0.000035830 -0.000013649 -0.000007509 5 6 -0.000010708 -0.000000729 -0.000009287 6 6 -0.000011716 -0.000007650 0.000022566 7 6 0.000008910 0.000005017 -0.000000217 8 6 0.000001497 -0.000002142 -0.000008850 9 1 -0.000003955 -0.000005306 0.000003265 10 1 -0.000004990 -0.000000629 0.000001199 11 1 -0.000003600 -0.000001618 0.000006228 12 1 -0.000004431 -0.000000752 0.000002598 13 1 -0.000016220 0.000029422 -0.000017367 14 8 -0.000040583 -0.000019862 0.000067446 15 6 -0.000075518 0.000003740 0.000030698 16 6 0.000027586 -0.000007264 -0.000002563 17 6 -0.000005707 -0.000000400 -0.000015319 18 6 -0.000008945 -0.000003915 0.000000104 19 6 0.000015134 -0.000000118 -0.000002982 20 6 0.000009271 -0.000000527 -0.000021897 21 1 0.000034041 0.000007899 0.000026172 22 1 0.000002366 -0.000000215 0.000000888 23 1 -0.000001369 -0.000001648 0.000000881 24 1 0.000001939 -0.000001327 0.000000936 25 1 -0.000001096 0.000004225 -0.000003674 26 8 -0.000039422 -0.000030896 0.000030403 27 1 0.000027627 0.000033713 -0.000028478 28 1 -0.000006716 -0.000008958 -0.000005368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075518 RMS 0.000021797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096109 RMS 0.000018612 Search for a local minimum. Step number 25 out of a maximum of 152 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 17 18 19 20 21 22 23 24 25 DE= -8.05D-07 DEPred=-6.93D-08 R= 1.16D+01 Trust test= 1.16D+01 RLast= 2.18D-02 DXMaxT set to 5.14D-01 ITU= 0 1 1 1 1 1 -1 0 -1 0 -1 1 -1 1 1 1 1 1 1 -1 ITU= 0 -1 0 0 0 Eigenvalues --- 0.00129 0.00147 0.00352 0.01095 0.01602 Eigenvalues --- 0.01806 0.02114 0.02148 0.02160 0.02175 Eigenvalues --- 0.02183 0.02188 0.02192 0.02196 0.02197 Eigenvalues --- 0.02200 0.02205 0.02215 0.02222 0.02230 Eigenvalues --- 0.02275 0.02806 0.03726 0.06616 0.07455 Eigenvalues --- 0.08304 0.15539 0.15873 0.15949 0.15989 Eigenvalues --- 0.15999 0.16002 0.16002 0.16006 0.16016 Eigenvalues --- 0.16075 0.16993 0.17600 0.20772 0.21848 Eigenvalues --- 0.22006 0.22055 0.22249 0.22766 0.23958 Eigenvalues --- 0.24272 0.25132 0.28507 0.29432 0.30122 Eigenvalues --- 0.33995 0.35401 0.35555 0.35566 0.35572 Eigenvalues --- 0.35580 0.35606 0.35615 0.35625 0.35721 Eigenvalues --- 0.36677 0.38688 0.41061 0.41901 0.42427 Eigenvalues --- 0.42751 0.43866 0.44683 0.45787 0.46659 Eigenvalues --- 0.46910 0.46956 0.47128 0.47713 0.48181 Eigenvalues --- 0.54184 0.57408 0.95973 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.75084340D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.54100 -1.39789 -0.23346 0.11466 -0.07554 RFO-DIIS coefs: -0.01414 0.02087 0.07935 -0.03483 Iteration 1 RMS(Cart)= 0.01245881 RMS(Int)= 0.00004104 Iteration 2 RMS(Cart)= 0.00006913 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91613 -0.00004 0.00073 -0.00045 0.00028 2.91641 R2 2.88981 -0.00000 -0.00017 -0.00011 -0.00028 2.88953 R3 2.68784 -0.00002 -0.00003 -0.00011 -0.00014 2.68770 R4 2.06569 0.00001 0.00009 -0.00004 0.00005 2.06574 R5 2.81629 -0.00003 0.00000 -0.00008 -0.00008 2.81621 R6 2.30540 0.00007 0.00003 0.00001 0.00005 2.30544 R7 2.64532 0.00002 0.00030 -0.00023 0.00007 2.64540 R8 2.64966 -0.00000 0.00003 0.00001 0.00004 2.64971 R9 2.62698 -0.00001 0.00010 -0.00007 0.00004 2.62702 R10 2.03896 0.00003 -0.00026 0.00020 -0.00005 2.03890 R11 2.62964 0.00002 -0.00012 0.00012 -0.00000 2.62964 R12 2.04681 -0.00000 -0.00001 0.00000 -0.00001 2.04680 R13 2.63495 -0.00001 0.00001 -0.00003 -0.00002 2.63493 R14 2.04750 0.00000 0.00001 -0.00000 0.00001 2.04751 R15 2.61983 0.00000 -0.00005 0.00001 -0.00003 2.61980 R16 2.04694 -0.00000 -0.00001 0.00001 -0.00000 2.04693 R17 2.04487 0.00001 -0.00001 0.00001 0.00001 2.04487 R18 2.64177 -0.00003 0.00013 -0.00013 0.00000 2.64178 R19 2.63348 0.00002 -0.00001 0.00004 0.00003 2.63351 R20 2.62651 0.00000 -0.00012 0.00002 -0.00010 2.62641 R21 2.04814 -0.00000 0.00004 -0.00005 -0.00001 2.04813 R22 2.63303 0.00000 0.00008 0.00001 0.00009 2.63311 R23 2.04761 -0.00000 0.00001 -0.00001 -0.00000 2.04761 R24 2.62758 0.00001 -0.00006 0.00001 -0.00005 2.62753 R25 2.04728 -0.00000 0.00000 -0.00001 -0.00000 2.04728 R26 2.63300 -0.00001 0.00009 -0.00004 0.00004 2.63305 R27 2.04775 -0.00000 -0.00000 -0.00000 -0.00001 2.04775 R28 2.04531 0.00002 -0.00005 0.00009 0.00004 2.04535 R29 1.82396 0.00002 0.00016 -0.00002 0.00014 1.82410 A1 1.93579 0.00001 -0.00028 -0.00015 -0.00042 1.93537 A2 1.91345 -0.00003 0.00011 0.00040 0.00051 1.91396 A3 1.81332 0.00003 -0.00037 0.00005 -0.00031 1.81301 A4 1.98787 -0.00001 0.00018 -0.00014 0.00003 1.98790 A5 1.88832 -0.00000 0.00026 -0.00027 -0.00001 1.88831 A6 1.91678 0.00001 0.00005 0.00012 0.00017 1.91696 A7 2.13036 -0.00009 0.00119 -0.00030 0.00089 2.13124 A8 2.04317 0.00010 -0.00120 0.00058 -0.00062 2.04255 A9 2.10954 -0.00000 0.00000 -0.00027 -0.00027 2.10927 A10 2.15130 -0.00001 -0.00009 0.00033 0.00024 2.15154 A11 2.05388 0.00000 0.00023 -0.00043 -0.00019 2.05369 A12 2.07768 0.00001 -0.00017 0.00011 -0.00006 2.07763 A13 2.09878 -0.00001 0.00013 -0.00015 -0.00002 2.09876 A14 2.09896 0.00001 0.00003 -0.00007 -0.00004 2.09892 A15 2.08544 0.00001 -0.00016 0.00022 0.00006 2.08550 A16 2.09815 0.00001 -0.00015 0.00018 0.00003 2.09818 A17 2.08919 -0.00000 0.00018 -0.00019 -0.00002 2.08918 A18 2.09584 -0.00000 -0.00003 0.00001 -0.00002 2.09582 A19 2.09369 0.00000 0.00011 -0.00012 -0.00001 2.09368 A20 2.09474 0.00000 0.00001 0.00007 0.00008 2.09482 A21 2.09476 -0.00000 -0.00012 0.00005 -0.00007 2.09469 A22 2.09318 -0.00000 0.00005 -0.00005 -0.00000 2.09318 A23 2.09626 0.00000 -0.00016 0.00011 -0.00004 2.09622 A24 2.09374 -0.00000 0.00011 -0.00007 0.00005 2.09379 A25 2.10477 0.00000 0.00003 0.00002 0.00006 2.10483 A26 2.07418 0.00000 -0.00002 0.00002 0.00000 2.07418 A27 2.10423 -0.00000 -0.00001 -0.00004 -0.00006 2.10417 A28 2.08535 0.00005 -0.00037 0.00020 -0.00017 2.08518 A29 2.12072 -0.00006 0.00051 -0.00035 0.00016 2.12088 A30 2.07695 0.00001 -0.00013 0.00015 0.00002 2.07697 A31 2.10389 -0.00001 0.00012 -0.00012 0.00000 2.10389 A32 2.08974 0.00001 -0.00035 0.00016 -0.00019 2.08955 A33 2.08956 -0.00000 0.00023 -0.00004 0.00019 2.08975 A34 2.09764 0.00000 -0.00004 0.00002 -0.00002 2.09762 A35 2.08921 -0.00000 0.00010 -0.00005 0.00005 2.08925 A36 2.09633 0.00000 -0.00006 0.00004 -0.00003 2.09630 A37 2.08613 0.00000 -0.00001 0.00006 0.00005 2.08618 A38 2.09814 -0.00000 -0.00005 -0.00001 -0.00007 2.09807 A39 2.09890 0.00000 0.00006 -0.00005 0.00002 2.09892 A40 2.09956 -0.00001 0.00001 -0.00006 -0.00005 2.09951 A41 2.09638 0.00001 0.00009 0.00000 0.00009 2.09647 A42 2.08725 0.00000 -0.00011 0.00006 -0.00004 2.08721 A43 2.10217 -0.00001 0.00004 -0.00005 -0.00001 2.10217 A44 2.09035 0.00000 0.00039 -0.00009 0.00029 2.09065 A45 2.09064 0.00001 -0.00042 0.00014 -0.00029 2.09035 A46 1.89053 0.00004 -0.00053 0.00049 -0.00004 1.89049 D1 -1.51419 0.00001 -0.00686 -0.00007 -0.00693 -1.52112 D2 1.61058 0.00001 -0.00665 -0.00002 -0.00667 1.60391 D3 0.69603 -0.00001 -0.00676 -0.00007 -0.00682 0.68921 D4 -2.46238 -0.00001 -0.00655 -0.00001 -0.00656 -2.46894 D5 2.74388 -0.00000 -0.00684 0.00028 -0.00655 2.73733 D6 -0.41453 -0.00000 -0.00663 0.00034 -0.00629 -0.42082 D7 -1.11497 -0.00004 -0.01424 0.00022 -0.01403 -1.12900 D8 2.04598 -0.00004 -0.01471 -0.00001 -0.01473 2.03125 D9 2.99975 -0.00001 -0.01430 -0.00009 -0.01439 2.98536 D10 -0.12249 -0.00000 -0.01477 -0.00032 -0.01509 -0.13758 D11 0.86320 -0.00001 -0.01468 0.00005 -0.01463 0.84858 D12 -2.25904 -0.00000 -0.01515 -0.00018 -0.01533 -2.27436 D13 2.80402 0.00003 0.01703 0.00026 0.01729 2.82131 D14 -1.29873 0.00002 0.01687 0.00028 0.01715 -1.28158 D15 0.82210 0.00002 0.01737 -0.00009 0.01729 0.83939 D16 0.25594 0.00001 0.00099 -0.00003 0.00096 0.25690 D17 -2.91320 0.00001 0.00002 0.00048 0.00049 -2.91271 D18 -2.86821 0.00001 0.00079 -0.00010 0.00070 -2.86751 D19 0.24583 0.00001 -0.00018 0.00041 0.00023 0.24606 D20 3.10404 0.00000 -0.00079 0.00022 -0.00057 3.10348 D21 -0.03592 0.00001 -0.00159 0.00112 -0.00047 -0.03639 D22 -0.00964 -0.00000 0.00020 -0.00028 -0.00009 -0.00973 D23 3.13358 0.00001 -0.00060 0.00061 0.00001 3.13359 D24 -3.11904 -0.00000 0.00071 -0.00034 0.00036 -3.11868 D25 0.02586 -0.00000 0.00056 -0.00026 0.00029 0.02616 D26 -0.00380 0.00000 -0.00023 0.00015 -0.00008 -0.00389 D27 3.14110 0.00000 -0.00038 0.00023 -0.00015 3.14095 D28 0.01523 0.00000 -0.00007 0.00023 0.00016 0.01539 D29 -3.13073 0.00000 -0.00002 0.00026 0.00024 -3.13049 D30 -3.12798 -0.00001 0.00072 -0.00066 0.00006 -3.12792 D31 0.00925 -0.00001 0.00077 -0.00063 0.00014 0.00939 D32 -0.00732 -0.00000 -0.00002 -0.00003 -0.00005 -0.00737 D33 3.13285 0.00000 0.00001 0.00001 0.00002 3.13287 D34 3.13865 -0.00000 -0.00007 -0.00007 -0.00013 3.13852 D35 -0.00436 -0.00000 -0.00003 -0.00003 -0.00006 -0.00442 D36 -0.00610 -0.00000 -0.00002 -0.00010 -0.00012 -0.00622 D37 3.13736 0.00000 -0.00007 0.00006 -0.00001 3.13734 D38 3.13691 -0.00000 -0.00005 -0.00014 -0.00019 3.13672 D39 -0.00282 -0.00000 -0.00011 0.00003 -0.00008 -0.00290 D40 0.01166 0.00000 0.00015 0.00004 0.00019 0.01185 D41 -3.13330 0.00000 0.00030 -0.00004 0.00026 -3.13304 D42 -3.13179 -0.00000 0.00020 -0.00012 0.00008 -3.13171 D43 0.00643 -0.00000 0.00036 -0.00021 0.00015 0.00658 D44 -3.13086 0.00001 -0.00031 -0.00019 -0.00050 -3.13136 D45 0.01005 0.00001 -0.00031 -0.00027 -0.00058 0.00948 D46 -0.00813 0.00001 0.00016 0.00003 0.00019 -0.00795 D47 3.13278 0.00000 0.00016 -0.00005 0.00011 3.13289 D48 3.12566 -0.00001 0.00044 -0.00002 0.00043 3.12608 D49 -0.00844 -0.00002 0.00049 0.00022 0.00071 -0.00773 D50 0.00332 -0.00001 -0.00002 -0.00025 -0.00027 0.00306 D51 -3.13077 -0.00002 0.00002 -0.00000 0.00002 -3.13075 D52 0.00597 -0.00001 -0.00010 0.00013 0.00003 0.00600 D53 -3.14129 -0.00000 -0.00039 0.00013 -0.00025 -3.14154 D54 -3.13494 0.00000 -0.00010 0.00021 0.00011 -3.13484 D55 0.00099 0.00000 -0.00039 0.00021 -0.00018 0.00081 D56 0.00109 -0.00000 -0.00009 -0.00008 -0.00017 0.00092 D57 3.13802 0.00000 -0.00017 -0.00008 -0.00025 3.13776 D58 -3.13482 -0.00000 0.00020 -0.00008 0.00012 -3.13470 D59 0.00211 -0.00000 0.00011 -0.00008 0.00003 0.00214 D60 -0.00589 0.00001 0.00023 -0.00014 0.00009 -0.00580 D61 3.13553 0.00001 0.00000 0.00007 0.00007 3.13560 D62 3.14038 0.00000 0.00031 -0.00014 0.00017 3.14055 D63 -0.00139 0.00000 0.00008 0.00007 0.00015 -0.00124 D64 0.00367 -0.00000 -0.00017 0.00030 0.00013 0.00380 D65 3.13776 0.00001 -0.00021 0.00006 -0.00015 3.13761 D66 -3.13775 -0.00000 0.00005 0.00010 0.00015 -3.13760 D67 -0.00366 0.00001 0.00001 -0.00014 -0.00013 -0.00379 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.050808 0.001800 NO RMS Displacement 0.012454 0.001200 NO Predicted change in Energy=-4.797142D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096857 -0.461385 -0.212001 2 6 0 -0.056576 -0.594945 1.324980 3 6 0 1.116478 -0.148535 2.128464 4 6 0 2.124208 0.680267 1.621273 5 6 0 3.167849 1.095472 2.440394 6 6 0 3.227853 0.675110 3.765570 7 6 0 2.233959 -0.158184 4.277422 8 6 0 1.183549 -0.560523 3.467057 9 1 0 0.402575 -1.200661 3.855959 10 1 0 2.280438 -0.490006 5.307487 11 1 0 4.047026 0.994081 4.398954 12 1 0 3.937303 1.745086 2.041532 13 1 0 2.096066 1.003014 0.592119 14 8 0 -1.041404 -1.069859 1.866224 15 6 0 -0.627458 0.911550 -0.626223 16 6 0 -1.945922 1.260590 -0.319406 17 6 0 -2.454921 2.497829 -0.695978 18 6 0 -1.655030 3.402175 -1.391570 19 6 0 -0.345434 3.057319 -1.706727 20 6 0 0.166833 1.819305 -1.324205 21 1 0 1.186282 1.558156 -1.577217 22 1 0 0.283291 3.751096 -2.252265 23 1 0 -2.052470 4.365305 -1.688419 24 1 0 -3.478804 2.754302 -0.451107 25 1 0 -2.576506 0.560262 0.215919 26 8 0 1.181183 -0.772407 -0.753039 27 1 0 1.073617 -0.968071 -1.692129 28 1 0 -0.824421 -1.216134 -0.521790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543298 0.000000 3 C 2.654775 1.490277 0.000000 4 C 3.097965 2.543575 1.399884 0.000000 5 C 4.485232 3.807700 2.419293 1.390159 0.000000 6 C 5.307202 4.284507 2.795785 2.411654 1.391545 7 C 5.067499 3.762210 2.422164 2.787503 2.412151 8 C 3.896759 2.475396 1.402164 2.414812 2.780971 9 H 4.164644 2.642644 2.144963 3.390536 3.863003 10 H 6.009750 4.618767 3.402586 3.870675 3.394327 11 H 6.367970 5.367855 3.879279 3.392819 2.149230 12 H 5.120681 4.684043 3.398590 2.144241 1.083120 13 H 2.756807 2.779285 2.155461 1.078941 2.138548 14 O 2.362504 1.219989 2.360945 3.625471 4.768243 15 C 1.529074 2.530341 3.428322 3.560392 4.882860 16 C 2.528987 3.117153 4.166053 4.546313 5.813297 17 C 3.814662 4.404722 5.266460 5.444410 6.589308 18 C 4.329710 5.090350 5.716593 5.546949 6.577613 19 C 3.831094 4.755388 5.208011 4.777561 5.778461 20 C 2.551094 3.591198 4.085969 3.715449 4.868495 21 H 2.754779 3.821425 4.080409 3.446843 4.503542 22 H 4.695975 5.639172 5.923859 5.274775 6.115068 23 H 5.413056 6.137446 6.707129 6.479059 7.415568 24 H 4.672835 5.107209 6.016417 6.323774 7.435758 25 H 2.715794 2.985727 4.218809 4.907762 6.183232 26 O 1.422267 2.425223 2.948976 2.938863 4.199265 27 H 1.953848 3.243379 3.907737 3.846998 5.071663 28 H 1.093144 2.094283 3.454085 4.108950 5.482361 6 7 8 9 10 6 C 0.000000 7 C 1.394344 0.000000 8 C 2.407297 1.386337 0.000000 9 H 3.392475 2.149036 1.082101 0.000000 10 H 2.152347 1.083190 2.143670 2.477566 0.000000 11 H 1.083495 2.151672 3.388912 4.288794 2.479673 12 H 2.149529 3.394557 3.864080 4.946097 4.290373 13 H 3.385152 3.866375 3.397440 4.286811 4.949525 14 O 4.987884 4.168097 2.787921 2.461957 4.818003 15 C 5.848690 5.777350 4.711866 5.060865 6.754933 16 C 6.617988 6.373002 5.239021 5.385802 7.251802 17 C 7.451284 7.333124 6.318452 6.524128 8.209286 18 C 7.607596 7.741955 6.882351 7.277114 8.689899 19 C 6.956244 7.266551 6.495738 7.045097 8.287214 20 C 6.048540 6.289809 5.445501 6.000823 7.333457 21 H 5.787328 6.190335 5.471152 6.143669 7.265762 22 H 7.372006 7.856487 7.218806 7.864129 8.895245 23 H 8.440696 8.627091 7.830360 8.230878 9.554624 24 H 8.190400 7.967260 6.933802 7.018380 8.766744 25 H 6.804690 6.336604 5.095495 5.022516 7.114565 26 O 5.167397 5.176016 4.225412 4.693879 6.165881 27 H 6.093215 6.134969 5.176425 5.593361 7.118960 28 H 6.195094 5.788383 4.513609 4.546476 6.644387 11 12 13 14 15 11 H 0.000000 12 H 2.476587 0.000000 13 H 4.277653 2.457972 0.000000 14 O 6.047039 5.722077 3.970373 0.000000 15 C 6.863673 5.352452 2.985013 3.210860 0.000000 16 C 7.632128 6.357759 4.151492 3.320561 1.397968 17 C 8.396124 6.994362 4.960357 4.614250 2.420902 18 C 8.475997 6.768037 4.874599 5.566762 2.800870 19 C 7.799358 5.840654 3.932656 5.503085 2.418957 20 C 6.963580 5.054715 2.839114 4.470564 1.393592 21 H 6.649561 4.549550 2.417004 4.870968 2.147590 22 H 8.124379 5.984360 4.350704 6.477528 3.396542 23 H 9.253384 7.526983 5.806566 6.572575 3.884243 24 H 9.124669 7.888625 5.935866 5.092657 3.399497 25 H 7.845837 6.867778 4.708554 2.781607 2.152068 26 O 6.154394 4.663003 2.408024 3.448029 2.474465 27 H 7.056380 5.431588 3.185650 4.140718 2.750052 28 H 7.268409 6.165506 3.833361 2.402308 2.139332 16 17 18 19 20 16 C 0.000000 17 C 1.389837 0.000000 18 C 2.412580 1.393382 0.000000 19 C 2.777491 2.405115 1.390428 0.000000 20 C 2.405311 2.780046 2.414374 1.393348 0.000000 21 H 3.388412 3.862373 3.392334 2.147189 1.082354 22 H 3.861082 3.389765 2.149332 1.083620 2.146316 23 H 3.394820 2.152759 1.083373 2.150613 3.397068 24 H 2.144353 1.083549 2.151828 3.389161 3.863573 25 H 1.083821 2.144879 3.392582 3.861288 3.388670 26 O 3.754984 4.890700 5.087137 4.231652 2.841146 27 H 3.996113 5.045330 5.160901 4.268218 2.954165 28 H 2.726332 4.059851 4.772338 4.460483 3.292469 21 22 23 24 25 21 H 0.000000 22 H 2.465779 0.000000 23 H 4.287420 2.480112 0.000000 24 H 4.945900 4.288488 2.482076 0.000000 25 H 4.285990 4.944875 4.287129 2.464321 0.000000 26 O 2.472007 4.849326 6.142274 5.851865 4.103062 27 H 2.531347 4.817562 6.182017 6.010053 4.393159 28 H 3.585183 5.375402 5.832803 4.776517 2.601845 26 27 28 26 O 0.000000 27 H 0.965270 0.000000 28 H 2.067080 2.243609 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 0.631046 1.013042 -1.127804 2 6 0 -0.564275 1.329994 -0.204484 3 6 0 -1.672532 0.358869 0.018241 4 6 0 -1.589238 -0.994567 -0.329535 5 6 0 -2.645029 -1.855247 -0.051903 6 6 0 -3.799685 -1.373496 0.557262 7 6 0 -3.896025 -0.025087 0.898885 8 6 0 -2.838100 0.831943 0.637689 9 1 0 -2.898829 1.878570 0.905692 10 1 0 -4.795268 0.353227 1.369566 11 1 0 -4.623887 -2.045471 0.764874 12 1 0 -2.566935 -2.902887 -0.315530 13 1 0 -0.704554 -1.378080 -0.813649 14 8 0 -0.558920 2.412860 0.357429 15 6 0 1.733943 0.282886 -0.360629 16 6 0 2.399653 0.939791 0.678419 17 6 0 3.413845 0.301519 1.382458 18 6 0 3.782595 -1.001224 1.053218 19 6 0 3.129630 -1.656722 0.015312 20 6 0 2.108913 -1.019077 -0.686802 21 1 0 1.608850 -1.535954 -1.495668 22 1 0 3.412478 -2.667929 -0.252437 23 1 0 4.575506 -1.497883 1.599404 24 1 0 3.920759 0.823459 2.185387 25 1 0 2.123004 1.955423 0.936541 26 8 0 0.173717 0.317315 -2.280911 27 1 0 0.852807 0.382570 -2.963791 28 1 0 1.009240 1.997800 -1.414487 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9757566 0.3337410 0.3077894 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1008.6014304192 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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= 504 RedAO= T EigKep= 1.02D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632224/Gau-9355.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999993 0.003653 -0.000533 0.001026 Ang= 0.44 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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= 13725963. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 175. Iteration 1 A*A^-1 deviation from orthogonality is 3.95D-15 for 2109 298. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 175. Iteration 1 A^-1*A deviation from orthogonality is 4.43D-15 for 1283 1228. Error on total polarization charges = 0.01778 SCF Done: E(RB3LYP) = -691.368186608 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0041 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 0.000084973 -0.000032208 0.000033399 2 6 -0.000012402 -0.000043024 -0.000080482 3 6 0.000008135 0.000055018 -0.000032732 4 6 0.000039567 0.000010919 0.000024417 5 6 -0.000021475 -0.000004553 -0.000001940 6 6 -0.000004179 -0.000002928 0.000020139 7 6 0.000010845 0.000007734 0.000003161 8 6 -0.000008461 -0.000019047 -0.000005963 9 1 -0.000000550 -0.000005135 -0.000002605 10 1 -0.000011423 -0.000002859 0.000001706 11 1 -0.000000598 -0.000001205 -0.000002947 12 1 0.000001254 -0.000001077 -0.000001505 13 1 -0.000001257 0.000014484 0.000019249 14 8 -0.000020185 0.000004410 0.000038407 15 6 -0.000071197 0.000010320 0.000031800 16 6 0.000049396 -0.000035903 0.000006769 17 6 -0.000000963 0.000036737 -0.000026578 18 6 -0.000033508 -0.000013002 0.000013385 19 6 0.000037801 -0.000021609 0.000004507 20 6 -0.000001796 0.000040250 -0.000040724 21 1 0.000003706 -0.000002824 -0.000001445 22 1 -0.000002598 0.000003270 0.000001222 23 1 0.000001302 0.000001139 0.000000448 24 1 0.000002504 -0.000000264 0.000003024 25 1 -0.000005562 0.000003213 -0.000010230 26 8 -0.000053359 -0.000025123 0.000019249 27 1 0.000010305 0.000019554 0.000003925 28 1 -0.000000277 0.000003711 -0.000017655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084973 RMS 0.000024910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101703 RMS 0.000016986 Search for a local minimum. Step number 26 out of a maximum of 152 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 17 18 19 20 21 22 23 24 25 26 DE= -3.50D-06 DEPred=-4.80D-07 R= 7.30D+00 TightC=F SS= 1.41D+00 RLast= 4.96D-02 DXNew= 8.6506D-01 1.4882D-01 Trust test= 7.30D+00 RLast= 4.96D-02 DXMaxT set to 5.14D-01 ITU= 1 0 1 1 1 1 1 -1 0 -1 0 -1 1 -1 1 1 1 1 1 1 ITU= -1 0 -1 0 0 0 Eigenvalues --- 0.00098 0.00152 0.00343 0.01075 0.01598 Eigenvalues --- 0.01806 0.02111 0.02147 0.02163 0.02176 Eigenvalues --- 0.02184 0.02188 0.02191 0.02196 0.02198 Eigenvalues --- 0.02201 0.02204 0.02214 0.02222 0.02239 Eigenvalues --- 0.02300 0.02738 0.03712 0.06636 0.07484 Eigenvalues --- 0.08226 0.15522 0.15822 0.15968 0.15996 Eigenvalues --- 0.16000 0.16002 0.16005 0.16014 0.16017 Eigenvalues --- 0.16083 0.17071 0.17484 0.20715 0.21842 Eigenvalues --- 0.22009 0.22056 0.22265 0.22792 0.23931 Eigenvalues --- 0.24062 0.25128 0.29031 0.29262 0.30389 Eigenvalues --- 0.34070 0.35403 0.35556 0.35566 0.35573 Eigenvalues --- 0.35580 0.35607 0.35616 0.35627 0.35760 Eigenvalues --- 0.36623 0.38801 0.41119 0.41903 0.42469 Eigenvalues --- 0.43018 0.43929 0.45349 0.45881 0.46686 Eigenvalues --- 0.46910 0.46966 0.47227 0.47738 0.48127 Eigenvalues --- 0.54238 0.57616 0.95623 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-6.44132078D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.13031 0.51079 -0.77523 0.11712 0.01408 RFO-DIIS coefs: 0.00292 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00497673 RMS(Int)= 0.00000653 Iteration 2 RMS(Cart)= 0.00001165 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91641 -0.00004 0.00009 -0.00030 -0.00021 2.91620 R2 2.88953 0.00003 0.00030 -0.00012 0.00018 2.88971 R3 2.68770 -0.00005 -0.00008 -0.00012 -0.00020 2.68750 R4 2.06574 0.00000 0.00004 0.00000 0.00004 2.06579 R5 2.81621 0.00004 -0.00023 0.00015 -0.00008 2.81614 R6 2.30544 0.00003 0.00006 -0.00004 0.00002 2.30547 R7 2.64540 0.00002 0.00013 -0.00012 0.00001 2.64541 R8 2.64971 0.00001 -0.00004 0.00001 -0.00003 2.64967 R9 2.62702 -0.00001 0.00001 -0.00005 -0.00003 2.62699 R10 2.03890 -0.00001 -0.00007 0.00010 0.00002 2.03893 R11 2.62964 0.00000 -0.00001 0.00004 0.00003 2.62967 R12 2.04680 0.00000 -0.00001 0.00002 0.00000 2.04680 R13 2.63493 -0.00001 -0.00002 -0.00000 -0.00002 2.63490 R14 2.04751 -0.00000 0.00001 -0.00001 -0.00000 2.04750 R15 2.61980 0.00001 0.00000 0.00003 0.00003 2.61983 R16 2.04693 0.00000 -0.00001 0.00001 -0.00000 2.04693 R17 2.04487 0.00000 0.00001 -0.00000 0.00001 2.04489 R18 2.64178 -0.00003 0.00009 -0.00010 -0.00001 2.64177 R19 2.63351 0.00004 -0.00002 0.00004 0.00002 2.63353 R20 2.62641 0.00003 -0.00006 0.00007 0.00001 2.62642 R21 2.04813 -0.00000 0.00000 -0.00002 -0.00002 2.04811 R22 2.63311 -0.00002 0.00005 -0.00005 0.00000 2.63311 R23 2.04761 -0.00000 0.00001 -0.00001 -0.00000 2.04761 R24 2.62753 0.00002 -0.00005 0.00004 -0.00002 2.62751 R25 2.04728 0.00000 -0.00000 0.00000 0.00000 2.04728 R26 2.63305 -0.00002 0.00006 -0.00005 0.00001 2.63306 R27 2.04775 -0.00000 0.00000 -0.00000 -0.00000 2.04774 R28 2.04535 0.00000 -0.00001 0.00002 0.00001 2.04536 R29 1.82410 -0.00001 0.00003 -0.00004 -0.00000 1.82409 A1 1.93537 -0.00000 0.00018 0.00004 0.00022 1.93559 A2 1.91396 -0.00001 -0.00041 0.00002 -0.00039 1.91358 A3 1.81301 0.00001 0.00001 0.00010 0.00012 1.81313 A4 1.98790 0.00002 0.00018 -0.00007 0.00011 1.98801 A5 1.88831 -0.00001 0.00000 -0.00009 -0.00008 1.88823 A6 1.91696 -0.00001 0.00003 0.00001 0.00003 1.91699 A7 2.13124 0.00004 -0.00005 -0.00022 -0.00027 2.13098 A8 2.04255 0.00001 -0.00005 0.00031 0.00026 2.04281 A9 2.10927 -0.00005 0.00011 -0.00010 0.00001 2.10928 A10 2.15154 0.00010 -0.00028 0.00025 -0.00003 2.15151 A11 2.05369 -0.00008 0.00028 -0.00028 -0.00001 2.05369 A12 2.07763 -0.00002 -0.00001 0.00004 0.00003 2.07766 A13 2.09876 0.00000 0.00004 -0.00005 -0.00001 2.09875 A14 2.09892 0.00001 0.00014 -0.00008 0.00006 2.09899 A15 2.08550 -0.00001 -0.00018 0.00013 -0.00005 2.08545 A16 2.09818 0.00001 -0.00010 0.00009 -0.00001 2.09817 A17 2.08918 -0.00001 0.00011 -0.00010 0.00001 2.08918 A18 2.09582 -0.00000 -0.00001 0.00001 -0.00000 2.09582 A19 2.09368 -0.00001 0.00008 -0.00007 0.00001 2.09369 A20 2.09482 -0.00000 -0.00001 -0.00001 -0.00002 2.09480 A21 2.09469 0.00001 -0.00008 0.00009 0.00001 2.09470 A22 2.09318 -0.00000 0.00000 -0.00001 -0.00001 2.09317 A23 2.09622 0.00001 -0.00008 0.00009 0.00002 2.09623 A24 2.09379 -0.00001 0.00007 -0.00009 -0.00001 2.09378 A25 2.10483 0.00001 -0.00002 -0.00000 -0.00002 2.10481 A26 2.07418 -0.00001 -0.00000 0.00003 0.00003 2.07421 A27 2.10417 -0.00001 0.00002 -0.00003 -0.00001 2.10416 A28 2.08518 0.00001 0.00005 0.00008 0.00013 2.08531 A29 2.12088 -0.00001 0.00002 -0.00012 -0.00010 2.12078 A30 2.07697 -0.00000 -0.00008 0.00005 -0.00003 2.07694 A31 2.10389 -0.00000 0.00003 -0.00004 -0.00001 2.10388 A32 2.08955 0.00001 -0.00007 0.00009 0.00001 2.08956 A33 2.08975 -0.00001 0.00004 -0.00004 -0.00000 2.08974 A34 2.09762 0.00000 0.00002 0.00002 0.00003 2.09765 A35 2.08925 -0.00000 0.00003 -0.00003 -0.00000 2.08925 A36 2.09630 -0.00000 -0.00005 0.00002 -0.00003 2.09627 A37 2.08618 0.00000 -0.00002 0.00001 -0.00002 2.08617 A38 2.09807 0.00000 -0.00003 0.00002 -0.00001 2.09806 A39 2.09892 -0.00000 0.00005 -0.00003 0.00003 2.09895 A40 2.09951 -0.00000 0.00000 -0.00002 -0.00001 2.09950 A41 2.09647 -0.00000 0.00006 -0.00003 0.00002 2.09649 A42 2.08721 0.00001 -0.00006 0.00005 -0.00001 2.08720 A43 2.10217 0.00000 0.00004 -0.00001 0.00003 2.10220 A44 2.09065 -0.00000 0.00011 -0.00007 0.00005 2.09069 A45 2.09035 0.00000 -0.00016 0.00008 -0.00008 2.09027 A46 1.89049 0.00001 -0.00002 0.00009 0.00006 1.89056 D1 -1.52112 -0.00000 -0.00236 0.00022 -0.00214 -1.52327 D2 1.60391 -0.00001 -0.00152 -0.00003 -0.00155 1.60236 D3 0.68921 0.00002 -0.00230 0.00017 -0.00213 0.68707 D4 -2.46894 0.00001 -0.00146 -0.00008 -0.00154 -2.47048 D5 2.73733 0.00001 -0.00245 0.00024 -0.00221 2.73512 D6 -0.42082 0.00001 -0.00161 -0.00001 -0.00162 -0.42243 D7 -1.12900 0.00001 0.00240 0.00009 0.00249 -1.12651 D8 2.03125 0.00001 0.00300 -0.00017 0.00282 2.03407 D9 2.98536 0.00000 0.00266 0.00008 0.00275 2.98811 D10 -0.13758 0.00001 0.00326 -0.00018 0.00308 -0.13450 D11 0.84858 0.00001 0.00251 0.00019 0.00270 0.85127 D12 -2.27436 0.00001 0.00311 -0.00008 0.00303 -2.27133 D13 2.82131 0.00001 0.00184 0.00010 0.00193 2.82324 D14 -1.28158 0.00002 0.00188 0.00011 0.00200 -1.27959 D15 0.83939 0.00001 0.00203 -0.00004 0.00199 0.84138 D16 0.25690 0.00002 0.00718 -0.00018 0.00701 0.26391 D17 -2.91271 0.00002 0.00658 0.00025 0.00683 -2.90588 D18 -2.86751 0.00002 0.00631 0.00007 0.00639 -2.86113 D19 0.24606 0.00002 0.00571 0.00050 0.00621 0.25227 D20 3.10348 0.00000 -0.00065 0.00029 -0.00035 3.10312 D21 -0.03639 0.00001 -0.00041 0.00054 0.00014 -0.03625 D22 -0.00973 0.00000 -0.00004 -0.00013 -0.00017 -0.00990 D23 3.13359 0.00001 0.00020 0.00012 0.00032 3.13391 D24 -3.11868 -0.00000 0.00036 -0.00022 0.00013 -3.11855 D25 0.02616 -0.00000 0.00054 -0.00025 0.00029 0.02644 D26 -0.00389 0.00000 -0.00022 0.00018 -0.00004 -0.00393 D27 3.14095 0.00000 -0.00004 0.00016 0.00012 3.14107 D28 0.01539 -0.00000 0.00023 0.00004 0.00027 0.01565 D29 -3.13049 -0.00000 0.00026 -0.00005 0.00021 -3.13028 D30 -3.12792 -0.00001 -0.00001 -0.00021 -0.00022 -3.12814 D31 0.00939 -0.00001 0.00002 -0.00030 -0.00028 0.00911 D32 -0.00737 -0.00000 -0.00015 0.00000 -0.00015 -0.00752 D33 3.13287 -0.00000 -0.00015 -0.00005 -0.00020 3.13267 D34 3.13852 0.00000 -0.00018 0.00009 -0.00009 3.13843 D35 -0.00442 -0.00000 -0.00018 0.00004 -0.00015 -0.00457 D36 -0.00622 0.00000 -0.00012 0.00005 -0.00007 -0.00629 D37 3.13734 0.00000 -0.00016 0.00005 -0.00011 3.13723 D38 3.13672 0.00000 -0.00012 0.00011 -0.00001 3.13671 D39 -0.00290 0.00000 -0.00016 0.00011 -0.00005 -0.00295 D40 0.01185 -0.00000 0.00030 -0.00014 0.00016 0.01201 D41 -3.13304 -0.00000 0.00012 -0.00012 0.00000 -3.13304 D42 -3.13171 -0.00000 0.00035 -0.00015 0.00020 -3.13151 D43 0.00658 -0.00000 0.00016 -0.00012 0.00004 0.00662 D44 -3.13136 -0.00000 0.00042 -0.00011 0.00031 -3.13105 D45 0.00948 -0.00000 0.00065 -0.00036 0.00029 0.00977 D46 -0.00795 -0.00000 -0.00016 0.00014 -0.00001 -0.00796 D47 3.13289 -0.00000 0.00007 -0.00010 -0.00004 3.13285 D48 3.12608 0.00000 -0.00040 0.00014 -0.00026 3.12582 D49 -0.00773 0.00000 -0.00072 0.00020 -0.00052 -0.00824 D50 0.00306 0.00000 0.00019 -0.00012 0.00007 0.00313 D51 -3.13075 0.00000 -0.00013 -0.00006 -0.00019 -3.13094 D52 0.00600 0.00000 0.00009 -0.00010 -0.00002 0.00598 D53 -3.14154 0.00000 0.00010 0.00001 0.00011 -3.14143 D54 -3.13484 0.00000 -0.00013 0.00014 0.00001 -3.13483 D55 0.00081 0.00000 -0.00012 0.00025 0.00013 0.00095 D56 0.00092 0.00000 -0.00005 0.00003 -0.00001 0.00091 D57 3.13776 0.00000 -0.00004 0.00010 0.00006 3.13783 D58 -3.13470 -0.00000 -0.00007 -0.00007 -0.00014 -3.13484 D59 0.00214 -0.00000 -0.00006 -0.00001 -0.00006 0.00208 D60 -0.00580 -0.00000 0.00008 -0.00001 0.00007 -0.00573 D61 3.13560 -0.00000 0.00006 -0.00002 0.00004 3.13564 D62 3.14055 -0.00000 0.00007 -0.00008 -0.00000 3.14055 D63 -0.00124 -0.00000 0.00005 -0.00009 -0.00004 -0.00128 D64 0.00380 -0.00000 -0.00016 0.00005 -0.00011 0.00370 D65 3.13761 -0.00000 0.00017 -0.00001 0.00016 3.13777 D66 -3.13760 -0.00000 -0.00013 0.00006 -0.00007 -3.13766 D67 -0.00379 -0.00000 0.00019 0.00000 0.00019 -0.00359 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.020323 0.001800 NO RMS Displacement 0.004978 0.001200 NO Predicted change in Energy=-3.169897D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097167 -0.460398 -0.210266 2 6 0 -0.057825 -0.592537 1.326752 3 6 0 1.115927 -0.147605 2.129960 4 6 0 2.121191 0.685249 1.624501 5 6 0 3.165419 1.099037 2.443563 6 6 0 3.228659 0.673000 3.766792 7 6 0 2.237335 -0.164446 4.276812 8 6 0 1.186166 -0.565223 3.466625 9 1 0 0.407143 -1.208573 3.854159 10 1 0 2.286387 -0.500760 5.305299 11 1 0 4.048405 0.990758 4.400040 12 1 0 3.932841 1.751947 2.046170 13 1 0 2.090475 1.012632 0.596873 14 8 0 -1.043454 -1.065509 1.868262 15 6 0 -0.627679 0.912092 -0.626420 16 6 0 -1.945451 1.262625 -0.318353 17 6 0 -2.454296 2.499298 -0.697000 18 6 0 -1.654978 3.401585 -1.395918 19 6 0 -0.346076 3.055248 -1.712294 20 6 0 0.166028 1.817782 -1.327764 21 1 0 1.184995 1.555579 -1.581649 22 1 0 0.282231 3.747395 -2.260374 23 1 0 -2.052326 4.364277 -1.694309 24 1 0 -3.477611 2.756991 -0.451035 25 1 0 -2.575623 0.563919 0.219553 26 8 0 1.181341 -0.771838 -0.749683 27 1 0 1.075036 -0.966766 -1.689068 28 1 0 -0.824390 -1.215550 -0.519951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543189 0.000000 3 C 2.654447 1.490235 0.000000 4 C 3.098385 2.543522 1.399889 0.000000 5 C 4.485433 3.807623 2.419273 1.390142 0.000000 6 C 5.306854 4.284432 2.795756 2.411648 1.391561 7 C 5.066690 3.762163 2.422150 2.787512 2.412163 8 C 3.895826 2.475342 1.402146 2.414824 2.780982 9 H 4.163369 2.642628 2.144969 3.390560 3.863021 10 H 6.008694 4.618721 3.402568 3.870682 3.394345 11 H 6.367617 5.367779 3.879248 3.392802 2.149230 12 H 5.121224 4.683971 3.398577 2.144231 1.083120 13 H 2.758091 2.779295 2.155516 1.078954 2.138512 14 O 2.362603 1.220000 2.360924 3.624852 4.767688 15 C 1.529168 2.530518 3.429395 3.560111 4.883374 16 C 2.529158 3.116268 4.165935 4.543745 5.811707 17 C 3.814808 4.404326 5.267285 5.441987 6.588252 18 C 4.329834 5.090859 5.718958 5.546248 6.578722 19 C 3.831163 4.756598 5.211395 4.778965 5.781740 20 C 2.551113 3.592521 4.089121 3.717683 4.871946 21 H 2.754776 3.823323 4.084317 3.451570 4.509195 22 H 4.695999 5.640755 5.927993 5.277382 6.119935 23 H 5.413180 6.137984 6.709690 6.478271 7.416782 24 H 4.673004 5.106350 6.016545 6.320328 7.433530 25 H 2.716010 2.983720 4.217044 4.903943 6.179979 26 O 1.422163 2.424719 2.947251 2.939927 4.199233 27 H 1.953798 3.243238 3.906107 3.847511 5.071084 28 H 1.093167 2.094297 3.453601 4.109521 5.482545 6 7 8 9 10 6 C 0.000000 7 C 1.394332 0.000000 8 C 2.407297 1.386355 0.000000 9 H 3.392478 2.149055 1.082108 0.000000 10 H 2.152346 1.083189 2.143679 2.477572 0.000000 11 H 1.083493 2.151664 3.388917 4.288803 2.479683 12 H 2.149544 3.394564 3.864091 4.946115 4.290387 13 H 3.385144 3.866398 3.397482 4.286872 4.949546 14 O 4.987764 4.168526 2.788594 2.463430 4.818714 15 C 5.850541 5.780045 4.714394 5.063957 6.758196 16 C 6.618722 6.375560 5.241575 5.389932 7.255579 17 C 7.453642 7.337965 6.322976 6.530635 8.215961 18 C 7.612402 7.748970 6.888541 7.284862 8.698791 19 C 6.962343 7.273914 6.502060 7.052156 8.295882 20 C 6.053490 6.295301 5.450282 6.005772 7.339556 21 H 5.793214 6.195762 5.475662 6.147649 7.271289 22 H 7.379707 7.865096 7.225946 7.871768 8.905216 23 H 8.446180 8.635092 7.837285 8.239608 9.564911 24 H 8.191895 7.971696 6.938010 7.025077 8.773369 25 H 6.803271 6.336910 5.096027 5.024836 7.116002 26 O 5.165038 5.172011 4.221370 4.688867 6.160958 27 H 6.090431 6.130773 5.172501 5.588552 7.113768 28 H 6.194352 5.786874 4.511989 4.544178 6.642393 11 12 13 14 15 11 H 0.000000 12 H 2.476584 0.000000 13 H 4.277622 2.457918 0.000000 14 O 6.046914 5.721296 3.969460 0.000000 15 C 6.865658 5.352237 2.982435 3.210484 0.000000 16 C 7.633050 6.354897 4.145942 3.318898 1.397963 17 C 8.398847 6.991354 4.953708 4.612904 2.420895 18 C 8.481380 6.767053 4.868956 5.566306 2.800901 19 C 7.806037 5.842412 3.929544 5.503395 2.418996 20 C 6.968828 5.057336 2.838308 4.471107 1.393603 21 H 6.655730 4.555248 2.420876 4.872162 2.147632 22 H 8.132910 5.987911 4.348854 6.478203 3.396570 23 H 9.259625 7.525801 5.800504 6.572085 3.884274 24 H 9.126524 7.884221 5.928278 5.090753 3.399489 25 H 7.844515 6.863530 4.702785 2.778635 2.152064 26 O 6.151947 4.664444 2.413311 3.448128 2.474544 27 H 7.053373 5.432353 3.189775 4.141539 2.749286 28 H 7.267616 6.166220 3.835170 2.402927 2.139368 16 17 18 19 20 16 C 0.000000 17 C 1.389841 0.000000 18 C 2.412607 1.393384 0.000000 19 C 2.777512 2.405097 1.390420 0.000000 20 C 2.405297 2.780005 2.414361 1.393354 0.000000 21 H 3.388426 3.862337 3.392298 2.147151 1.082359 22 H 3.861101 3.389759 2.149337 1.083619 2.146315 23 H 3.394838 2.152755 1.083373 2.150620 3.397070 24 H 2.144353 1.083549 2.151812 3.389135 3.863531 25 H 1.083812 2.144873 3.392593 3.861299 3.388660 26 O 3.755251 4.890906 5.087218 4.231574 2.840981 27 H 3.996547 5.045194 5.159594 4.265759 2.951364 28 H 2.727411 4.060546 4.772330 4.459842 3.291595 21 22 23 24 25 21 H 0.000000 22 H 2.465706 0.000000 23 H 4.287392 2.480148 0.000000 24 H 4.945864 4.288475 2.482042 0.000000 25 H 4.286019 4.944885 4.287124 2.464313 0.000000 26 O 2.471649 4.849129 6.142361 5.852150 4.103467 27 H 2.527025 4.814379 6.180651 6.010465 4.394672 28 H 3.583851 5.374431 5.832788 4.777595 2.603880 26 27 28 26 O 0.000000 27 H 0.965268 0.000000 28 H 2.067030 2.244225 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 0.629993 1.011447 -1.127780 2 6 0 -0.564612 1.328804 -0.203856 3 6 0 -1.673175 0.358073 0.018784 4 6 0 -1.587558 -0.996935 -0.322264 5 6 0 -2.643790 -1.857049 -0.044643 6 6 0 -3.801269 -1.373189 0.557488 7 6 0 -3.899952 -0.023233 0.892216 8 6 0 -2.841522 0.833283 0.631282 9 1 0 -2.904081 1.881150 0.893997 10 1 0 -4.801406 0.356728 1.357306 11 1 0 -4.625853 -2.044748 0.764916 12 1 0 -2.563863 -2.905907 -0.302825 13 1 0 -0.700567 -1.382235 -0.800734 14 8 0 -0.558905 2.411663 0.358090 15 6 0 1.734310 0.282944 -0.360887 16 6 0 2.398745 0.940389 0.678629 17 6 0 3.414346 0.303656 1.382036 18 6 0 3.785804 -0.998049 1.051727 19 6 0 3.134095 -1.654081 0.013380 20 6 0 2.112016 -1.017965 -0.688153 21 1 0 1.612879 -1.535355 -1.497270 22 1 0 3.418990 -2.664490 -0.255205 23 1 0 4.579775 -1.493484 1.597484 24 1 0 3.920180 0.825958 2.185411 25 1 0 2.120020 1.955225 0.937605 26 8 0 0.171589 0.314013 -2.279300 27 1 0 0.850514 0.377140 -2.962541 28 1 0 1.007347 1.996039 -1.416218 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9771969 0.3335145 0.3075436 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1008.5664968774 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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= 504 RedAO= T EigKep= 1.02D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632224/Gau-9355.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000575 0.000004 -0.000214 Ang= 0.07 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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= 13777347. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 528. Iteration 1 A*A^-1 deviation from orthogonality is 3.80D-15 for 189 170. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 528. Iteration 1 A^-1*A deviation from orthogonality is 1.38D-14 for 1250 1229. Error on total polarization charges = 0.01778 SCF Done: E(RB3LYP) = -691.368187209 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0041 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 0.000054550 -0.000008612 0.000037629 2 6 -0.000053923 -0.000038018 -0.000059064 3 6 0.000029886 0.000049935 -0.000015020 4 6 0.000021732 -0.000006398 0.000015283 5 6 -0.000017285 -0.000005783 0.000001962 6 6 -0.000004442 -0.000004051 0.000019623 7 6 0.000014197 0.000005541 0.000001532 8 6 -0.000017563 -0.000011162 -0.000009383 9 1 -0.000000738 -0.000003994 -0.000000168 10 1 -0.000010470 -0.000002599 0.000001976 11 1 -0.000001759 0.000000363 -0.000001285 12 1 -0.000000154 -0.000000172 -0.000000518 13 1 -0.000009595 0.000011271 0.000001685 14 8 0.000013581 0.000005742 0.000026160 15 6 -0.000051887 0.000000221 0.000024542 16 6 0.000041253 -0.000035132 0.000000495 17 6 0.000001895 0.000035876 -0.000022130 18 6 -0.000032706 -0.000010789 0.000017505 19 6 0.000031170 -0.000027055 0.000000139 20 6 0.000007385 0.000038276 -0.000025632 21 1 0.000006955 -0.000004144 0.000005765 22 1 -0.000002165 0.000003883 0.000001396 23 1 0.000002805 0.000000871 -0.000000452 24 1 0.000000770 -0.000003586 0.000000830 25 1 -0.000005261 0.000002770 -0.000006045 26 8 -0.000027179 -0.000003255 -0.000004518 27 1 0.000012452 0.000006663 -0.000000098 28 1 -0.000003505 0.000003338 -0.000012210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059064 RMS 0.000020174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046445 RMS 0.000010320 Search for a local minimum. Step number 27 out of a maximum of 152 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 17 18 19 20 21 22 23 24 25 26 27 DE= -6.00D-07 DEPred=-3.17D-07 R= 1.89D+00 Trust test= 1.89D+00 RLast= 1.61D-02 DXMaxT set to 5.14D-01 ITU= 0 1 0 1 1 1 1 1 -1 0 -1 0 -1 1 -1 1 1 1 1 1 ITU= 1 -1 0 -1 0 0 0 Eigenvalues --- 0.00092 0.00146 0.00325 0.01052 0.01606 Eigenvalues --- 0.01793 0.02110 0.02149 0.02162 0.02176 Eigenvalues --- 0.02185 0.02188 0.02191 0.02196 0.02198 Eigenvalues --- 0.02201 0.02205 0.02214 0.02221 0.02237 Eigenvalues --- 0.02282 0.02672 0.03727 0.06647 0.07467 Eigenvalues --- 0.08197 0.15511 0.15798 0.15982 0.15992 Eigenvalues --- 0.15999 0.16002 0.16003 0.16010 0.16017 Eigenvalues --- 0.16095 0.17059 0.17523 0.20562 0.21851 Eigenvalues --- 0.22010 0.22056 0.22275 0.22766 0.23870 Eigenvalues --- 0.24101 0.24982 0.28580 0.29450 0.30020 Eigenvalues --- 0.34048 0.35404 0.35556 0.35567 0.35573 Eigenvalues --- 0.35579 0.35610 0.35620 0.35628 0.35755 Eigenvalues --- 0.36825 0.38829 0.40890 0.41961 0.42455 Eigenvalues --- 0.42918 0.43962 0.44961 0.45834 0.46719 Eigenvalues --- 0.46921 0.46969 0.47144 0.47728 0.48284 Eigenvalues --- 0.54220 0.57479 0.95636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.13759284D-07. 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. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.48207 -0.44907 -0.13845 0.10544 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00169750 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91620 -0.00003 -0.00011 -0.00007 -0.00019 2.91602 R2 2.88971 0.00000 0.00005 0.00002 0.00007 2.88978 R3 2.68750 -0.00002 -0.00009 -0.00002 -0.00011 2.68739 R4 2.06579 0.00000 0.00002 0.00002 0.00003 2.06582 R5 2.81614 0.00003 -0.00001 0.00008 0.00007 2.81621 R6 2.30547 -0.00000 0.00001 -0.00002 -0.00001 2.30546 R7 2.64541 -0.00001 -0.00001 -0.00002 -0.00003 2.64538 R8 2.64967 0.00000 -0.00001 -0.00000 -0.00001 2.64967 R9 2.62699 -0.00001 -0.00002 -0.00001 -0.00002 2.62696 R10 2.03893 0.00000 0.00002 0.00000 0.00002 2.03895 R11 2.62967 0.00001 0.00002 0.00001 0.00003 2.62969 R12 2.04680 0.00000 0.00000 0.00000 0.00001 2.04681 R13 2.63490 -0.00001 -0.00001 -0.00001 -0.00002 2.63488 R14 2.04750 -0.00000 -0.00000 -0.00000 -0.00001 2.04750 R15 2.61983 0.00001 0.00001 0.00002 0.00003 2.61986 R16 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R17 2.04489 0.00000 0.00000 -0.00000 0.00000 2.04489 R18 2.64177 -0.00003 -0.00002 -0.00004 -0.00006 2.64170 R19 2.63353 0.00002 0.00002 0.00003 0.00006 2.63359 R20 2.62642 0.00002 0.00001 0.00004 0.00005 2.62647 R21 2.04811 -0.00000 -0.00001 0.00000 -0.00000 2.04810 R22 2.63311 -0.00002 -0.00001 -0.00004 -0.00004 2.63307 R23 2.04761 -0.00000 -0.00000 0.00000 -0.00000 2.04761 R24 2.62751 0.00002 0.00000 0.00004 0.00004 2.62755 R25 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R26 2.63306 -0.00002 -0.00001 -0.00004 -0.00004 2.63301 R27 2.04774 -0.00000 -0.00000 0.00000 -0.00000 2.04774 R28 2.04536 0.00001 0.00001 0.00000 0.00001 2.04537 R29 1.82409 -0.00000 -0.00000 0.00000 0.00000 1.82409 A1 1.93559 -0.00001 0.00006 -0.00003 0.00002 1.93561 A2 1.91358 0.00001 -0.00010 -0.00000 -0.00010 1.91347 A3 1.81313 0.00001 0.00005 0.00007 0.00012 1.81325 A4 1.98801 -0.00000 0.00003 0.00001 0.00004 1.98805 A5 1.88823 -0.00000 -0.00006 -0.00007 -0.00012 1.88810 A6 1.91699 -0.00000 0.00002 0.00003 0.00005 1.91704 A7 2.13098 -0.00001 -0.00008 -0.00007 -0.00015 2.13083 A8 2.04281 0.00004 0.00011 0.00013 0.00024 2.04306 A9 2.10928 -0.00003 -0.00003 -0.00006 -0.00009 2.10919 A10 2.15151 0.00005 0.00005 0.00008 0.00013 2.15163 A11 2.05369 -0.00005 -0.00006 -0.00007 -0.00013 2.05355 A12 2.07766 -0.00000 0.00001 -0.00000 0.00001 2.07766 A13 2.09875 -0.00000 -0.00001 -0.00001 -0.00002 2.09873 A14 2.09899 -0.00000 0.00001 -0.00001 0.00001 2.09899 A15 2.08545 0.00000 -0.00000 0.00001 0.00001 2.08546 A16 2.09817 0.00001 0.00001 0.00002 0.00003 2.09820 A17 2.08918 -0.00001 -0.00001 -0.00001 -0.00003 2.08916 A18 2.09582 -0.00000 0.00000 -0.00000 -0.00000 2.09582 A19 2.09369 -0.00001 -0.00001 -0.00001 -0.00002 2.09367 A20 2.09480 -0.00000 -0.00000 -0.00002 -0.00002 2.09477 A21 2.09470 0.00001 0.00001 0.00003 0.00004 2.09474 A22 2.09317 -0.00000 -0.00001 -0.00001 -0.00001 2.09316 A23 2.09623 0.00001 0.00002 0.00003 0.00004 2.09628 A24 2.09378 -0.00001 -0.00001 -0.00002 -0.00003 2.09375 A25 2.10481 0.00000 0.00000 0.00001 0.00001 2.10481 A26 2.07421 -0.00000 0.00001 0.00000 0.00001 2.07422 A27 2.10416 -0.00000 -0.00001 -0.00001 -0.00002 2.10415 A28 2.08531 0.00001 0.00006 0.00001 0.00006 2.08537 A29 2.12078 -0.00002 -0.00006 -0.00002 -0.00007 2.12071 A30 2.07694 0.00001 -0.00000 0.00001 0.00001 2.07695 A31 2.10388 -0.00000 -0.00001 -0.00000 -0.00001 2.10387 A32 2.08956 0.00001 0.00001 0.00003 0.00005 2.08961 A33 2.08974 -0.00001 -0.00001 -0.00003 -0.00004 2.08971 A34 2.09765 -0.00000 0.00001 -0.00000 0.00001 2.09766 A35 2.08925 -0.00000 -0.00001 -0.00002 -0.00002 2.08923 A36 2.09627 0.00000 -0.00001 0.00002 0.00002 2.09628 A37 2.08617 0.00000 -0.00000 0.00000 0.00000 2.08617 A38 2.09806 0.00000 -0.00000 0.00001 0.00001 2.09807 A39 2.09895 -0.00000 0.00000 -0.00002 -0.00001 2.09893 A40 2.09950 -0.00000 -0.00001 0.00000 -0.00001 2.09949 A41 2.09649 -0.00000 0.00001 -0.00002 -0.00002 2.09648 A42 2.08720 0.00000 0.00000 0.00002 0.00003 2.08722 A43 2.10220 -0.00000 0.00001 -0.00001 -0.00000 2.10220 A44 2.09069 -0.00001 0.00002 -0.00003 -0.00001 2.09068 A45 2.09027 0.00001 -0.00002 0.00004 0.00001 2.09028 A46 1.89056 0.00001 0.00004 0.00006 0.00010 1.89066 D1 -1.52327 0.00001 -0.00098 0.00029 -0.00069 -1.52396 D2 1.60236 0.00000 -0.00079 0.00027 -0.00051 1.60185 D3 0.68707 0.00000 -0.00097 0.00027 -0.00070 0.68637 D4 -2.47048 0.00000 -0.00078 0.00026 -0.00053 -2.47100 D5 2.73512 0.00001 -0.00097 0.00034 -0.00063 2.73449 D6 -0.42243 0.00001 -0.00078 0.00033 -0.00045 -0.42288 D7 -1.12651 -0.00000 0.00028 -0.00009 0.00020 -1.12631 D8 2.03407 0.00000 0.00035 -0.00002 0.00033 2.03440 D9 2.98811 -0.00000 0.00035 -0.00006 0.00029 2.98840 D10 -0.13450 -0.00000 0.00042 0.00000 0.00042 -0.13408 D11 0.85127 0.00000 0.00034 -0.00005 0.00029 0.85156 D12 -2.27133 0.00000 0.00041 0.00001 0.00042 -2.27091 D13 2.82324 0.00001 0.00127 0.00022 0.00148 2.82473 D14 -1.27959 0.00000 0.00128 0.00018 0.00146 -1.27812 D15 0.84138 -0.00000 0.00125 0.00012 0.00137 0.84274 D16 0.26391 0.00000 0.00243 0.00006 0.00250 0.26640 D17 -2.90588 0.00001 0.00243 0.00013 0.00256 -2.90333 D18 -2.86113 0.00001 0.00223 0.00008 0.00231 -2.85882 D19 0.25227 0.00001 0.00223 0.00014 0.00237 0.25464 D20 3.10312 0.00000 -0.00009 0.00008 -0.00000 3.10312 D21 -0.03625 0.00001 0.00013 0.00017 0.00030 -0.03595 D22 -0.00990 0.00000 -0.00009 0.00002 -0.00006 -0.00997 D23 3.13391 0.00001 0.00014 0.00010 0.00024 3.13415 D24 -3.11855 -0.00000 0.00001 -0.00008 -0.00007 -3.11862 D25 0.02644 -0.00000 0.00007 -0.00004 0.00002 0.02647 D26 -0.00393 0.00000 0.00001 -0.00002 -0.00001 -0.00394 D27 3.14107 0.00000 0.00007 0.00002 0.00008 3.14115 D28 0.01565 -0.00000 0.00010 -0.00001 0.00009 0.01575 D29 -3.13028 -0.00000 0.00008 -0.00002 0.00006 -3.13022 D30 -3.12814 -0.00001 -0.00012 -0.00009 -0.00021 -3.12835 D31 0.00911 -0.00001 -0.00014 -0.00010 -0.00024 0.00887 D32 -0.00752 -0.00000 -0.00005 -0.00000 -0.00005 -0.00757 D33 3.13267 -0.00000 -0.00008 0.00000 -0.00007 3.13259 D34 3.13843 -0.00000 -0.00002 0.00000 -0.00002 3.13841 D35 -0.00457 -0.00000 -0.00005 0.00001 -0.00004 -0.00461 D36 -0.00629 0.00000 -0.00002 0.00000 -0.00002 -0.00631 D37 3.13723 0.00000 -0.00003 0.00003 -0.00001 3.13723 D38 3.13671 0.00000 0.00000 -0.00000 0.00000 3.13671 D39 -0.00295 0.00000 -0.00001 0.00002 0.00001 -0.00294 D40 0.01201 -0.00000 0.00004 0.00001 0.00005 0.01206 D41 -3.13304 -0.00000 -0.00001 -0.00003 -0.00004 -3.13309 D42 -3.13151 -0.00000 0.00005 -0.00002 0.00004 -3.13147 D43 0.00662 -0.00000 -0.00000 -0.00006 -0.00006 0.00657 D44 -3.13105 -0.00000 0.00008 -0.00002 0.00006 -3.13098 D45 0.00977 -0.00000 0.00003 0.00004 0.00007 0.00984 D46 -0.00796 -0.00000 0.00001 -0.00008 -0.00007 -0.00802 D47 3.13285 -0.00000 -0.00003 -0.00003 -0.00006 3.13280 D48 3.12582 -0.00000 -0.00006 -0.00005 -0.00011 3.12571 D49 -0.00824 -0.00000 -0.00014 -0.00005 -0.00019 -0.00843 D50 0.00313 0.00000 0.00000 0.00001 0.00002 0.00315 D51 -3.13094 -0.00000 -0.00007 0.00001 -0.00006 -3.13100 D52 0.00598 0.00000 -0.00001 0.00007 0.00006 0.00604 D53 -3.14143 0.00000 0.00004 0.00004 0.00008 -3.14135 D54 -3.13483 0.00000 0.00003 0.00002 0.00005 -3.13478 D55 0.00095 0.00000 0.00008 -0.00001 0.00007 0.00102 D56 0.00091 0.00000 -0.00001 0.00001 0.00000 0.00091 D57 3.13783 0.00000 0.00002 -0.00003 -0.00001 3.13782 D58 -3.13484 -0.00000 -0.00006 0.00004 -0.00002 -3.13486 D59 0.00208 -0.00000 -0.00003 -0.00001 -0.00003 0.00204 D60 -0.00573 -0.00000 0.00003 -0.00008 -0.00005 -0.00577 D61 3.13564 -0.00000 0.00002 -0.00002 -0.00001 3.13563 D62 3.14055 -0.00000 -0.00001 -0.00003 -0.00004 3.14051 D63 -0.00128 -0.00000 -0.00002 0.00002 0.00000 -0.00128 D64 0.00370 0.00000 -0.00003 0.00007 0.00004 0.00374 D65 3.13777 0.00000 0.00005 0.00006 0.00012 3.13788 D66 -3.13766 -0.00000 -0.00001 0.00001 -0.00000 -3.13766 D67 -0.00359 0.00000 0.00006 0.00001 0.00008 -0.00352 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.007167 0.001800 NO RMS Displacement 0.001698 0.001200 NO Predicted change in Energy=-5.624497D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097510 -0.460163 -0.209469 2 6 0 -0.058388 -0.591606 1.327514 3 6 0 1.115757 -0.147080 2.130442 4 6 0 2.120165 0.687119 1.625540 5 6 0 3.164699 1.100278 2.444507 6 6 0 3.229191 0.672210 3.767034 7 6 0 2.238750 -0.166621 4.276460 8 6 0 1.187205 -0.566729 3.466403 9 1 0 0.408876 -1.211187 3.853494 10 1 0 2.288722 -0.504553 5.304374 11 1 0 4.049239 0.989469 4.400136 12 1 0 3.931424 1.754286 2.047566 13 1 0 2.088394 1.016260 0.598494 14 8 0 -1.044197 -1.063750 1.869409 15 6 0 -0.627918 0.912186 -0.626359 16 6 0 -1.945603 1.263081 -0.318487 17 6 0 -2.454281 2.499616 -0.697901 18 6 0 -1.654885 3.401315 -1.397442 19 6 0 -0.346041 3.054571 -1.713697 20 6 0 0.165900 1.817313 -1.328365 21 1 0 1.184845 1.554810 -1.582052 22 1 0 0.282317 3.746278 -2.262272 23 1 0 -2.052096 4.363877 -1.696433 24 1 0 -3.477533 2.757621 -0.452003 25 1 0 -2.575895 0.564834 0.219868 26 8 0 1.181064 -0.771896 -0.748409 27 1 0 1.075268 -0.965971 -1.688029 28 1 0 -0.824765 -1.215357 -0.519044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543089 0.000000 3 C 2.654283 1.490273 0.000000 4 C 3.098645 2.543630 1.399874 0.000000 5 C 4.485596 3.807682 2.419236 1.390129 0.000000 6 C 5.306768 4.284468 2.795760 2.411671 1.391575 7 C 5.066344 3.762146 2.422167 2.787528 2.412150 8 C 3.895367 2.475271 1.402143 2.414814 2.780947 9 H 4.162707 2.642497 2.144974 3.390553 3.862988 10 H 6.008205 4.618649 3.402570 3.870699 3.394357 11 H 6.367529 5.367812 3.879249 3.392805 2.149227 12 H 5.121553 4.684046 3.398536 2.144204 1.083123 13 H 2.758769 2.779456 2.155515 1.078966 2.138517 14 O 2.362682 1.219995 2.360894 3.624665 4.767448 15 C 1.529207 2.530489 3.429635 3.560009 4.883599 16 C 2.529210 3.116210 4.166261 4.543285 5.811698 17 C 3.814870 4.404346 5.267798 5.441423 6.588309 18 C 4.329863 5.090934 5.719575 5.545836 6.579038 19 C 3.831165 4.756713 5.211988 4.778861 5.782320 20 C 2.551120 3.592616 4.089549 3.717801 4.872525 21 H 2.754730 3.823390 4.084582 3.452008 4.509945 22 H 4.696001 5.640912 5.928642 5.277426 6.120720 23 H 5.413210 6.138073 6.710365 6.477795 7.417103 24 H 4.673063 5.106325 6.017028 6.319604 7.433425 25 H 2.716126 2.983635 4.217275 4.903453 6.179818 26 O 1.422106 2.424500 2.946598 2.940454 4.199352 27 H 1.953815 3.243274 3.905501 3.847630 5.070795 28 H 1.093185 2.094320 3.453493 4.109899 5.482757 6 7 8 9 10 6 C 0.000000 7 C 1.394319 0.000000 8 C 2.407292 1.386372 0.000000 9 H 3.392468 2.149060 1.082110 0.000000 10 H 2.152363 1.083190 2.143675 2.477540 0.000000 11 H 1.083490 2.151676 3.388930 4.288817 2.479752 12 H 2.149556 3.394555 3.864059 4.946085 4.290411 13 H 3.385178 3.866426 3.397484 4.286878 4.949576 14 O 4.987623 4.168510 2.788651 2.463686 4.818717 15 C 5.851220 5.780938 4.715142 5.064853 6.759255 16 C 6.619600 6.377021 5.242908 5.391753 7.257451 17 C 7.454993 7.340139 6.324898 6.533217 8.218784 18 C 7.614068 7.751370 6.890562 7.287429 8.701850 19 C 6.963931 7.275933 6.503699 7.054091 8.298353 20 C 6.054593 6.296568 5.451286 6.006872 7.341026 21 H 5.794054 6.196467 5.476115 6.148010 7.272027 22 H 7.381497 7.867238 7.227626 7.873695 8.907826 23 H 8.448069 8.637837 7.839569 8.242537 9.568470 24 H 8.193251 7.974049 6.940101 7.028010 8.776523 25 H 6.803892 6.338121 5.097191 5.026565 7.117605 26 O 5.164251 5.170529 4.219807 4.686871 6.159103 27 H 6.089395 6.129257 5.171083 5.586832 7.111897 28 H 6.194185 5.786349 4.511378 4.543234 6.641629 11 12 13 14 15 11 H 0.000000 12 H 2.476573 0.000000 13 H 4.277629 2.457896 0.000000 14 O 6.046766 5.721003 3.969231 0.000000 15 C 6.866398 5.352253 2.981518 3.210370 0.000000 16 C 7.634029 6.354442 4.144262 3.318670 1.397929 17 C 8.400375 6.990733 4.951453 4.612700 2.420879 18 C 8.483275 6.766657 4.866661 5.566154 2.800892 19 C 7.807822 5.842478 3.927775 5.503330 2.419002 20 C 6.970033 5.057673 2.837332 4.471087 1.393634 21 H 6.656646 4.556053 2.420996 4.872173 2.147656 22 H 8.134948 5.988215 4.347286 6.478179 3.396589 23 H 9.261807 7.525292 5.798008 6.571928 3.884265 24 H 9.128084 7.883348 5.925827 5.090478 3.399461 25 H 7.845213 6.862980 4.701355 2.778377 2.152062 26 O 6.151126 4.665142 2.415553 3.448178 2.474559 27 H 7.052234 5.432504 3.191214 4.142109 2.748720 28 H 7.267428 6.166652 3.836078 2.403299 2.139323 16 17 18 19 20 16 C 0.000000 17 C 1.389866 0.000000 18 C 2.412614 1.393361 0.000000 19 C 2.777525 2.405097 1.390440 0.000000 20 C 2.405301 2.779995 2.414352 1.393331 0.000000 21 H 3.388422 3.862334 3.392305 2.147144 1.082365 22 H 3.861113 3.389748 2.149345 1.083618 2.146309 23 H 3.394851 2.152740 1.083373 2.150629 3.397054 24 H 2.144362 1.083548 2.151800 3.389144 3.863522 25 H 1.083810 2.144871 3.392577 3.861310 3.388683 26 O 3.755264 4.890917 5.087194 4.231510 2.840934 27 H 3.996246 5.044637 5.158621 4.264450 2.950081 28 H 2.727481 4.060583 4.772247 4.459669 3.291428 21 22 23 24 25 21 H 0.000000 22 H 2.465723 0.000000 23 H 4.287392 2.480139 0.000000 24 H 4.945861 4.288472 2.482043 0.000000 25 H 4.286040 4.944895 4.287109 2.464280 0.000000 26 O 2.471545 4.849064 6.142332 5.852168 4.103553 27 H 2.525385 4.812880 6.179624 6.010066 4.394819 28 H 3.583621 5.374225 5.832704 4.777680 2.604137 26 27 28 26 O 0.000000 27 H 0.965269 0.000000 28 H 2.067030 2.244737 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 0.629641 1.011123 -1.127609 2 6 0 -0.564613 1.328464 -0.203393 3 6 0 -1.673265 0.357741 0.019096 4 6 0 -1.586949 -0.997767 -0.319719 5 6 0 -2.643445 -1.857590 -0.042266 6 6 0 -3.801924 -1.372970 0.557359 7 6 0 -3.901310 -0.022513 0.889795 8 6 0 -2.842586 0.833742 0.629109 9 1 0 -2.905719 1.882023 0.890035 10 1 0 -4.803504 0.358095 1.352919 11 1 0 -4.626701 -2.044353 0.764573 12 1 0 -2.562952 -2.906847 -0.298655 13 1 0 -0.699095 -1.383736 -0.796070 14 8 0 -0.558899 2.411175 0.358827 15 6 0 1.734430 0.283019 -0.360941 16 6 0 2.399001 0.940688 0.678301 17 6 0 3.415055 0.304266 1.381386 18 6 0 3.786835 -0.997289 1.050951 19 6 0 3.135011 -1.653542 0.012789 20 6 0 2.112477 -1.017786 -0.688359 21 1 0 1.613168 -1.535358 -1.497261 22 1 0 3.420178 -2.663849 -0.255886 23 1 0 4.581149 -1.492471 1.596440 24 1 0 3.920945 0.826734 2.184617 25 1 0 2.120086 1.955443 0.937380 26 8 0 0.170838 0.313319 -2.278675 27 1 0 0.849958 0.375162 -2.961841 28 1 0 1.006839 1.995672 -1.416466 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9777318 0.3334497 0.3074536 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1008.5594927180 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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= 504 RedAO= T EigKep= 1.02D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632224/Gau-9355.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000159 -0.000014 -0.000044 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13738800. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 172. Iteration 1 A*A^-1 deviation from orthogonality is 3.27D-15 for 1816 485. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 169. Iteration 1 A^-1*A deviation from orthogonality is 5.92D-15 for 1250 1230. Error on total polarization charges = 0.01778 SCF Done: E(RB3LYP) = -691.368187363 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0041 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 0.000011687 0.000000324 0.000008156 2 6 -0.000028843 -0.000016147 -0.000016310 3 6 0.000016445 0.000018789 0.000002330 4 6 0.000005795 -0.000005185 0.000002143 5 6 -0.000005219 -0.000000865 0.000003863 6 6 -0.000005046 -0.000002314 0.000008728 7 6 0.000004817 0.000002383 0.000000765 8 6 -0.000008807 -0.000005448 -0.000006491 9 1 -0.000000946 -0.000002290 -0.000000058 10 1 -0.000006442 -0.000001793 0.000001253 11 1 -0.000002178 0.000000063 0.000001535 12 1 -0.000001381 0.000000613 0.000002289 13 1 -0.000004763 0.000005015 0.000000842 14 8 0.000012257 0.000001976 0.000001812 15 6 -0.000019901 -0.000001413 0.000008604 16 6 0.000021126 -0.000017000 0.000001258 17 6 0.000001117 0.000017626 -0.000012552 18 6 -0.000018315 -0.000006098 0.000007778 19 6 0.000017699 -0.000013490 0.000002469 20 6 0.000003940 0.000020302 -0.000012254 21 1 0.000004310 -0.000001061 0.000004199 22 1 -0.000000785 0.000003147 0.000001342 23 1 0.000002410 0.000000849 -0.000000289 24 1 0.000000215 -0.000003325 -0.000001054 25 1 -0.000002114 0.000000039 -0.000003847 26 8 -0.000003561 0.000003438 -0.000001585 27 1 0.000005095 0.000001884 -0.000000044 28 1 0.000001388 -0.000000019 -0.000004883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028843 RMS 0.000008604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015605 RMS 0.000003960 Search for a local minimum. Step number 28 out of a maximum of 152 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 17 18 19 20 21 22 23 24 25 26 27 28 DE= -1.54D-07 DEPred=-5.62D-08 R= 2.74D+00 Trust test= 2.74D+00 RLast= 5.78D-03 DXMaxT set to 5.14D-01 ITU= 0 0 1 0 1 1 1 1 1 -1 0 -1 0 -1 1 -1 1 1 1 1 ITU= 1 1 -1 0 -1 0 0 0 Eigenvalues --- 0.00094 0.00146 0.00338 0.01024 0.01605 Eigenvalues --- 0.01759 0.02110 0.02154 0.02162 0.02172 Eigenvalues --- 0.02185 0.02188 0.02191 0.02195 0.02197 Eigenvalues --- 0.02201 0.02205 0.02214 0.02221 0.02236 Eigenvalues --- 0.02278 0.02559 0.03730 0.06653 0.07388 Eigenvalues --- 0.08120 0.15349 0.15704 0.15894 0.15989 Eigenvalues --- 0.15999 0.16002 0.16005 0.16007 0.16017 Eigenvalues --- 0.16077 0.17043 0.17488 0.20422 0.21870 Eigenvalues --- 0.22003 0.22047 0.22137 0.22522 0.23086 Eigenvalues --- 0.24008 0.24401 0.26326 0.29255 0.30257 Eigenvalues --- 0.34031 0.35405 0.35556 0.35568 0.35573 Eigenvalues --- 0.35579 0.35611 0.35621 0.35624 0.35751 Eigenvalues --- 0.36784 0.38772 0.40344 0.41976 0.42254 Eigenvalues --- 0.42611 0.43597 0.44108 0.45811 0.46686 Eigenvalues --- 0.46894 0.46978 0.47066 0.47738 0.48210 Eigenvalues --- 0.54233 0.58048 0.95760 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-7.71493971D-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. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.15394 -0.18522 0.03128 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00019019 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91602 -0.00001 -0.00002 -0.00003 -0.00006 2.91596 R2 2.88978 -0.00000 0.00001 0.00001 0.00001 2.88980 R3 2.68739 -0.00000 -0.00001 -0.00001 -0.00002 2.68737 R4 2.06582 0.00000 0.00000 0.00000 0.00001 2.06583 R5 2.81621 0.00001 0.00001 0.00005 0.00007 2.81627 R6 2.30546 -0.00001 -0.00000 -0.00001 -0.00001 2.30544 R7 2.64538 -0.00000 -0.00000 -0.00001 -0.00001 2.64537 R8 2.64967 -0.00000 0.00000 -0.00000 -0.00000 2.64966 R9 2.62696 -0.00000 -0.00000 -0.00000 -0.00000 2.62696 R10 2.03895 0.00000 0.00000 0.00000 0.00000 2.03895 R11 2.62969 0.00000 0.00000 0.00000 0.00001 2.62970 R12 2.04681 0.00000 0.00000 0.00000 0.00000 2.04681 R13 2.63488 -0.00000 -0.00000 -0.00001 -0.00001 2.63487 R14 2.04750 -0.00000 -0.00000 -0.00000 -0.00000 2.04750 R15 2.61986 0.00000 0.00000 0.00001 0.00001 2.61987 R16 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R17 2.04489 0.00000 0.00000 -0.00000 -0.00000 2.04489 R18 2.64170 -0.00001 -0.00001 -0.00003 -0.00004 2.64166 R19 2.63359 0.00001 0.00001 0.00003 0.00004 2.63362 R20 2.62647 0.00001 0.00001 0.00003 0.00003 2.62650 R21 2.04810 0.00000 -0.00000 0.00000 0.00000 2.04810 R22 2.63307 -0.00001 -0.00001 -0.00002 -0.00003 2.63304 R23 2.04761 -0.00000 -0.00000 -0.00000 -0.00000 2.04761 R24 2.62755 0.00001 0.00001 0.00003 0.00003 2.62758 R25 2.04728 -0.00000 -0.00000 -0.00000 -0.00000 2.04728 R26 2.63301 -0.00001 -0.00001 -0.00003 -0.00003 2.63298 R27 2.04774 -0.00000 -0.00000 0.00000 -0.00000 2.04774 R28 2.04537 0.00000 0.00000 0.00000 0.00000 2.04538 R29 1.82409 -0.00000 0.00000 -0.00000 -0.00000 1.82409 A1 1.93561 0.00000 -0.00000 -0.00000 -0.00000 1.93561 A2 1.91347 0.00000 -0.00000 -0.00002 -0.00002 1.91345 A3 1.81325 0.00000 0.00002 0.00003 0.00005 1.81330 A4 1.98805 -0.00000 0.00000 -0.00001 -0.00000 1.98804 A5 1.88810 0.00000 -0.00002 -0.00001 -0.00003 1.88808 A6 1.91704 -0.00000 0.00001 0.00001 0.00001 1.91705 A7 2.13083 -0.00001 -0.00001 -0.00002 -0.00004 2.13079 A8 2.04306 0.00002 0.00003 0.00005 0.00007 2.04313 A9 2.10919 -0.00001 -0.00001 -0.00002 -0.00004 2.10916 A10 2.15163 0.00001 0.00002 0.00005 0.00007 2.15170 A11 2.05355 -0.00001 -0.00002 -0.00005 -0.00007 2.05348 A12 2.07766 0.00000 0.00000 0.00000 0.00000 2.07767 A13 2.09873 -0.00000 -0.00000 -0.00001 -0.00001 2.09872 A14 2.09899 -0.00000 -0.00000 0.00000 -0.00000 2.09899 A15 2.08546 0.00000 0.00000 0.00001 0.00001 2.08547 A16 2.09820 0.00000 0.00001 0.00001 0.00001 2.09822 A17 2.08916 -0.00000 -0.00000 -0.00001 -0.00001 2.08914 A18 2.09582 -0.00000 -0.00000 -0.00000 -0.00000 2.09582 A19 2.09367 -0.00000 -0.00000 -0.00001 -0.00001 2.09366 A20 2.09477 -0.00000 -0.00000 -0.00001 -0.00001 2.09476 A21 2.09474 0.00000 0.00001 0.00002 0.00002 2.09476 A22 2.09316 -0.00000 -0.00000 -0.00000 -0.00000 2.09316 A23 2.09628 0.00000 0.00001 0.00002 0.00002 2.09630 A24 2.09375 -0.00000 -0.00000 -0.00001 -0.00002 2.09373 A25 2.10481 -0.00000 0.00000 0.00000 0.00001 2.10482 A26 2.07422 0.00000 0.00000 0.00001 0.00001 2.07423 A27 2.10415 -0.00000 -0.00000 -0.00001 -0.00001 2.10413 A28 2.08537 0.00000 0.00001 0.00001 0.00002 2.08539 A29 2.12071 -0.00001 -0.00001 -0.00002 -0.00003 2.12068 A30 2.07695 0.00000 0.00000 0.00001 0.00001 2.07696 A31 2.10387 -0.00000 -0.00000 -0.00000 -0.00001 2.10386 A32 2.08961 0.00000 0.00001 0.00002 0.00003 2.08964 A33 2.08971 -0.00000 -0.00001 -0.00002 -0.00003 2.08968 A34 2.09766 -0.00000 0.00000 -0.00000 -0.00000 2.09766 A35 2.08923 -0.00000 -0.00000 -0.00001 -0.00002 2.08921 A36 2.09628 0.00000 0.00000 0.00002 0.00002 2.09630 A37 2.08617 0.00000 0.00000 0.00000 0.00001 2.08618 A38 2.09807 0.00000 0.00000 0.00001 0.00002 2.09809 A39 2.09893 -0.00000 -0.00000 -0.00002 -0.00002 2.09891 A40 2.09949 -0.00000 -0.00000 -0.00000 -0.00000 2.09948 A41 2.09648 -0.00000 -0.00000 -0.00002 -0.00002 2.09646 A42 2.08722 0.00000 0.00000 0.00002 0.00002 2.08724 A43 2.10220 -0.00000 -0.00000 -0.00000 -0.00001 2.10219 A44 2.09068 -0.00000 -0.00000 -0.00002 -0.00002 2.09065 A45 2.09028 0.00000 0.00000 0.00003 0.00003 2.09031 A46 1.89066 0.00000 0.00001 0.00001 0.00002 1.89068 D1 -1.52396 0.00000 -0.00004 0.00004 0.00000 -1.52395 D2 1.60185 0.00000 -0.00003 0.00006 0.00003 1.60188 D3 0.68637 -0.00000 -0.00004 0.00002 -0.00002 0.68635 D4 -2.47100 -0.00000 -0.00003 0.00004 0.00000 -2.47100 D5 2.73449 0.00000 -0.00003 0.00004 0.00001 2.73450 D6 -0.42288 0.00000 -0.00002 0.00005 0.00004 -0.42285 D7 -1.12631 -0.00000 -0.00005 -0.00004 -0.00009 -1.12640 D8 2.03440 -0.00000 -0.00004 -0.00006 -0.00009 2.03431 D9 2.98840 -0.00000 -0.00004 -0.00002 -0.00006 2.98834 D10 -0.13408 -0.00000 -0.00003 -0.00003 -0.00006 -0.13414 D11 0.85156 0.00000 -0.00004 -0.00001 -0.00005 0.85151 D12 -2.27091 0.00000 -0.00003 -0.00002 -0.00005 -2.27097 D13 2.82473 0.00000 0.00017 -0.00008 0.00009 2.82481 D14 -1.27812 -0.00000 0.00016 -0.00010 0.00006 -1.27806 D15 0.84274 -0.00000 0.00015 -0.00011 0.00003 0.84278 D16 0.26640 0.00000 0.00017 0.00001 0.00018 0.26658 D17 -2.90333 0.00000 0.00018 0.00010 0.00028 -2.90305 D18 -2.85882 -0.00000 0.00016 -0.00000 0.00015 -2.85866 D19 0.25464 0.00000 0.00017 0.00008 0.00025 0.25489 D20 3.10312 0.00000 0.00001 0.00007 0.00008 3.10320 D21 -0.03595 0.00000 0.00004 0.00014 0.00018 -0.03577 D22 -0.00997 0.00000 -0.00000 -0.00001 -0.00002 -0.00998 D23 3.13415 0.00000 0.00003 0.00006 0.00008 3.13423 D24 -3.11862 -0.00000 -0.00001 -0.00005 -0.00007 -3.11869 D25 0.02647 -0.00000 -0.00001 -0.00006 -0.00007 0.02640 D26 -0.00394 0.00000 0.00000 0.00003 0.00003 -0.00391 D27 3.14115 0.00000 0.00001 0.00002 0.00003 3.14118 D28 0.01575 -0.00000 0.00001 -0.00000 0.00000 0.01575 D29 -3.13022 -0.00000 0.00000 -0.00001 -0.00001 -3.13023 D30 -3.12835 -0.00000 -0.00003 -0.00007 -0.00010 -3.12844 D31 0.00887 -0.00000 -0.00003 -0.00008 -0.00010 0.00876 D32 -0.00757 -0.00000 -0.00000 -0.00000 -0.00000 -0.00757 D33 3.13259 -0.00000 -0.00000 -0.00001 -0.00002 3.13258 D34 3.13841 -0.00000 -0.00000 0.00000 0.00000 3.13842 D35 -0.00461 -0.00000 -0.00000 -0.00001 -0.00001 -0.00461 D36 -0.00631 0.00000 -0.00000 0.00002 0.00002 -0.00629 D37 3.13723 0.00000 0.00000 0.00002 0.00002 3.13725 D38 3.13671 0.00000 0.00000 0.00003 0.00003 3.13674 D39 -0.00294 0.00000 0.00000 0.00003 0.00003 -0.00291 D40 0.01206 -0.00000 0.00000 -0.00003 -0.00003 0.01203 D41 -3.13309 -0.00000 -0.00001 -0.00002 -0.00003 -3.13312 D42 -3.13147 -0.00000 -0.00000 -0.00003 -0.00004 -3.13151 D43 0.00657 -0.00000 -0.00001 -0.00003 -0.00004 0.00653 D44 -3.13098 0.00000 -0.00000 0.00002 0.00001 -3.13097 D45 0.00984 -0.00000 0.00000 -0.00002 -0.00002 0.00981 D46 -0.00802 0.00000 -0.00001 0.00003 0.00002 -0.00801 D47 3.13280 -0.00000 -0.00001 -0.00001 -0.00002 3.13277 D48 3.12571 -0.00000 -0.00001 0.00001 -0.00000 3.12571 D49 -0.00843 -0.00000 -0.00001 -0.00002 -0.00003 -0.00847 D50 0.00315 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D51 -3.13100 -0.00000 -0.00000 -0.00003 -0.00004 -3.13103 D52 0.00604 -0.00000 0.00001 -0.00002 -0.00001 0.00603 D53 -3.14135 -0.00000 0.00001 -0.00001 0.00000 -3.14134 D54 -3.13478 0.00000 0.00001 0.00001 0.00002 -3.13476 D55 0.00102 0.00000 0.00001 0.00003 0.00004 0.00106 D56 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D57 3.13782 0.00000 -0.00000 0.00002 0.00002 3.13784 D58 -3.13486 -0.00000 0.00000 -0.00002 -0.00002 -3.13488 D59 0.00204 0.00000 -0.00000 0.00001 0.00000 0.00205 D60 -0.00577 0.00000 -0.00001 0.00003 0.00002 -0.00576 D61 3.13563 0.00000 -0.00000 0.00001 0.00000 3.13563 D62 3.14051 -0.00000 -0.00001 -0.00000 -0.00001 3.14050 D63 -0.00128 -0.00000 0.00000 -0.00002 -0.00002 -0.00130 D64 0.00374 -0.00000 0.00001 -0.00002 -0.00001 0.00373 D65 3.13788 0.00000 0.00001 0.00001 0.00002 3.13790 D66 -3.13766 -0.00000 0.00000 -0.00001 -0.00000 -3.13767 D67 -0.00352 0.00000 0.00001 0.00003 0.00003 -0.00349 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000920 0.001800 YES RMS Displacement 0.000190 0.001200 YES Predicted change in Energy=-5.929949D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5431 -DE/DX = 0.0 ! ! R2 R(1,15) 1.5292 -DE/DX = 0.0 ! ! R3 R(1,26) 1.4221 -DE/DX = 0.0 ! ! R4 R(1,28) 1.0932 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4903 -DE/DX = 0.0 ! ! R6 R(2,14) 1.22 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3999 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4021 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3901 -DE/DX = 0.0 ! ! R10 R(4,13) 1.079 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3916 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0831 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3943 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0835 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3864 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0832 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0821 -DE/DX = 0.0 ! ! R18 R(15,16) 1.3979 -DE/DX = 0.0 ! ! R19 R(15,20) 1.3936 -DE/DX = 0.0 ! ! R20 R(16,17) 1.3899 -DE/DX = 0.0 ! ! R21 R(16,25) 1.0838 -DE/DX = 0.0 ! ! R22 R(17,18) 1.3934 -DE/DX = 0.0 ! ! R23 R(17,24) 1.0835 -DE/DX = 0.0 ! ! R24 R(18,19) 1.3904 -DE/DX = 0.0 ! ! R25 R(18,23) 1.0834 -DE/DX = 0.0 ! ! R26 R(19,20) 1.3933 -DE/DX = 0.0 ! ! R27 R(19,22) 1.0836 -DE/DX = 0.0 ! ! R28 R(20,21) 1.0824 -DE/DX = 0.0 ! ! R29 R(26,27) 0.9653 -DE/DX = 0.0 ! ! A1 A(2,1,15) 110.9024 -DE/DX = 0.0 ! ! A2 A(2,1,26) 109.6338 -DE/DX = 0.0 ! ! A3 A(2,1,28) 103.8917 -DE/DX = 0.0 ! ! A4 A(15,1,26) 113.9067 -DE/DX = 0.0 ! ! A5 A(15,1,28) 108.1804 -DE/DX = 0.0 ! ! A6 A(26,1,28) 109.8383 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.0875 -DE/DX = 0.0 ! ! A8 A(1,2,14) 117.0585 -DE/DX = 0.0 ! ! A9 A(3,2,14) 120.8478 -DE/DX = 0.0 ! ! A10 A(2,3,4) 123.2795 -DE/DX = 0.0 ! ! A11 A(2,3,8) 117.6598 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.0414 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.2483 -DE/DX = 0.0 ! ! A14 A(3,4,13) 120.2635 -DE/DX = 0.0 ! ! A15 A(5,4,13) 119.488 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.2183 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.6998 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.0814 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.9585 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.0217 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.0198 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.9292 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.108 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.9628 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.5969 -DE/DX = 0.0 ! ! A26 A(3,8,9) 118.8441 -DE/DX = 0.0 ! ! A27 A(7,8,9) 120.5587 -DE/DX = 0.0 ! ! A28 A(1,15,16) 119.483 -DE/DX = 0.0 ! ! A29 A(1,15,20) 121.5075 -DE/DX = 0.0 ! ! A30 A(16,15,20) 119.0007 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.5427 -DE/DX = 0.0 ! ! A32 A(15,16,25) 119.726 -DE/DX = 0.0 ! ! A33 A(17,16,25) 119.7313 -DE/DX = 0.0 ! ! A34 A(16,17,18) 120.1871 -DE/DX = 0.0 ! ! A35 A(16,17,24) 119.7038 -DE/DX = 0.0 ! ! A36 A(18,17,24) 120.1083 -DE/DX = 0.0 ! ! A37 A(17,18,19) 119.5287 -DE/DX = 0.0 ! ! A38 A(17,18,23) 120.2108 -DE/DX = 0.0 ! ! A39 A(19,18,23) 120.2599 -DE/DX = 0.0 ! ! A40 A(18,19,20) 120.2917 -DE/DX = 0.0 ! ! A41 A(18,19,22) 120.1192 -DE/DX = 0.0 ! ! A42 A(20,19,22) 119.589 -DE/DX = 0.0 ! ! A43 A(15,20,19) 120.4472 -DE/DX = 0.0 ! ! A44 A(15,20,21) 119.787 -DE/DX = 0.0 ! ! A45 A(19,20,21) 119.7644 -DE/DX = 0.0 ! ! A46 A(1,26,27) 108.3268 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -87.3164 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 91.7793 -DE/DX = 0.0 ! ! D3 D(26,1,2,3) 39.3262 -DE/DX = 0.0 ! ! D4 D(26,1,2,14) -141.5781 -DE/DX = 0.0 ! ! D5 D(28,1,2,3) 156.6749 -DE/DX = 0.0 ! ! D6 D(28,1,2,14) -24.2295 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) -64.5328 -DE/DX = 0.0 ! ! D8 D(2,1,15,20) 116.5624 -DE/DX = 0.0 ! ! D9 D(26,1,15,16) 171.2227 -DE/DX = 0.0 ! ! D10 D(26,1,15,20) -7.6821 -DE/DX = 0.0 ! ! D11 D(28,1,15,16) 48.7909 -DE/DX = 0.0 ! ! D12 D(28,1,15,20) -130.1138 -DE/DX = 0.0 ! ! D13 D(2,1,26,27) 161.8449 -DE/DX = 0.0 ! ! D14 D(15,1,26,27) -73.2311 -DE/DX = 0.0 ! ! D15 D(28,1,26,27) 48.2856 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 15.2638 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -166.3484 -DE/DX = 0.0 ! ! D18 D(14,2,3,4) -163.7981 -DE/DX = 0.0 ! ! D19 D(14,2,3,8) 14.5896 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 177.7956 -DE/DX = 0.0 ! ! D21 D(2,3,4,13) -2.06 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) -0.571 -DE/DX = 0.0 ! ! D23 D(8,3,4,13) 179.5734 -DE/DX = 0.0 ! ! D24 D(2,3,8,7) -178.6838 -DE/DX = 0.0 ! ! D25 D(2,3,8,9) 1.5165 -DE/DX = 0.0 ! ! D26 D(4,3,8,7) -0.2255 -DE/DX = 0.0 ! ! D27 D(4,3,8,9) 179.9748 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 0.9022 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) -179.3486 -DE/DX = 0.0 ! ! D30 D(13,4,5,6) -179.2412 -DE/DX = 0.0 ! ! D31 D(13,4,5,12) 0.5081 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -0.4338 -DE/DX = 0.0 ! ! D33 D(4,5,6,11) 179.4845 -DE/DX = 0.0 ! ! D34 D(12,5,6,7) 179.8179 -DE/DX = 0.0 ! ! D35 D(12,5,6,11) -0.2638 -DE/DX = 0.0 ! ! D36 D(5,6,7,8) -0.3615 -DE/DX = 0.0 ! ! D37 D(5,6,7,10) 179.7499 -DE/DX = 0.0 ! ! D38 D(11,6,7,8) 179.7203 -DE/DX = 0.0 ! ! D39 D(11,6,7,10) -0.1684 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) 0.6911 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) -179.5126 -DE/DX = 0.0 ! ! D42 D(10,7,8,3) -179.4201 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 0.3762 -DE/DX = 0.0 ! ! D44 D(1,15,16,17) -179.3921 -DE/DX = 0.0 ! ! D45 D(1,15,16,25) 0.5636 -DE/DX = 0.0 ! ! D46 D(20,15,16,17) -0.4598 -DE/DX = 0.0 ! ! D47 D(20,15,16,25) 179.4959 -DE/DX = 0.0 ! ! D48 D(1,15,20,19) 179.0902 -DE/DX = 0.0 ! ! D49 D(1,15,20,21) -0.4831 -DE/DX = 0.0 ! ! D50 D(16,15,20,19) 0.1802 -DE/DX = 0.0 ! ! D51 D(16,15,20,21) -179.393 -DE/DX = 0.0 ! ! D52 D(15,16,17,18) 0.3461 -DE/DX = 0.0 ! ! D53 D(15,16,17,24) -179.986 -DE/DX = 0.0 ! ! D54 D(25,16,17,18) -179.6096 -DE/DX = 0.0 ! ! D55 D(25,16,17,24) 0.0583 -DE/DX = 0.0 ! ! D56 D(16,17,18,19) 0.0522 -DE/DX = 0.0 ! ! D57 D(16,17,18,23) 179.7837 -DE/DX = 0.0 ! ! D58 D(24,17,18,19) -179.6144 -DE/DX = 0.0 ! ! D59 D(24,17,18,23) 0.1171 -DE/DX = 0.0 ! ! D60 D(17,18,19,20) -0.3309 -DE/DX = 0.0 ! ! D61 D(17,18,19,22) 179.6582 -DE/DX = 0.0 ! ! D62 D(23,18,19,20) 179.9378 -DE/DX = 0.0 ! ! D63 D(23,18,19,22) -0.0732 -DE/DX = 0.0 ! ! D64 D(18,19,20,15) 0.2142 -DE/DX = 0.0 ! ! D65 D(18,19,20,21) 179.7875 -DE/DX = 0.0 ! ! D66 D(22,19,20,15) -179.7749 -DE/DX = 0.0 ! ! D67 D(22,19,20,21) -0.2016 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097510 -0.460163 -0.209469 2 6 0 -0.058388 -0.591606 1.327514 3 6 0 1.115757 -0.147080 2.130442 4 6 0 2.120165 0.687119 1.625540 5 6 0 3.164699 1.100278 2.444507 6 6 0 3.229191 0.672210 3.767034 7 6 0 2.238750 -0.166621 4.276460 8 6 0 1.187205 -0.566729 3.466403 9 1 0 0.408876 -1.211187 3.853494 10 1 0 2.288722 -0.504553 5.304374 11 1 0 4.049239 0.989469 4.400136 12 1 0 3.931424 1.754286 2.047566 13 1 0 2.088394 1.016260 0.598494 14 8 0 -1.044197 -1.063750 1.869409 15 6 0 -0.627918 0.912186 -0.626359 16 6 0 -1.945603 1.263081 -0.318487 17 6 0 -2.454281 2.499616 -0.697901 18 6 0 -1.654885 3.401315 -1.397442 19 6 0 -0.346041 3.054571 -1.713697 20 6 0 0.165900 1.817313 -1.328365 21 1 0 1.184845 1.554810 -1.582052 22 1 0 0.282317 3.746278 -2.262272 23 1 0 -2.052096 4.363877 -1.696433 24 1 0 -3.477533 2.757621 -0.452003 25 1 0 -2.575895 0.564834 0.219868 26 8 0 1.181064 -0.771896 -0.748409 27 1 0 1.075268 -0.965971 -1.688029 28 1 0 -0.824765 -1.215357 -0.519044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543089 0.000000 3 C 2.654283 1.490273 0.000000 4 C 3.098645 2.543630 1.399874 0.000000 5 C 4.485596 3.807682 2.419236 1.390129 0.000000 6 C 5.306768 4.284468 2.795760 2.411671 1.391575 7 C 5.066344 3.762146 2.422167 2.787528 2.412150 8 C 3.895367 2.475271 1.402143 2.414814 2.780947 9 H 4.162707 2.642497 2.144974 3.390553 3.862988 10 H 6.008205 4.618649 3.402570 3.870699 3.394357 11 H 6.367529 5.367812 3.879249 3.392805 2.149227 12 H 5.121553 4.684046 3.398536 2.144204 1.083123 13 H 2.758769 2.779456 2.155515 1.078966 2.138517 14 O 2.362682 1.219995 2.360894 3.624665 4.767448 15 C 1.529207 2.530489 3.429635 3.560009 4.883599 16 C 2.529210 3.116210 4.166261 4.543285 5.811698 17 C 3.814870 4.404346 5.267798 5.441423 6.588309 18 C 4.329863 5.090934 5.719575 5.545836 6.579038 19 C 3.831165 4.756713 5.211988 4.778861 5.782320 20 C 2.551120 3.592616 4.089549 3.717801 4.872525 21 H 2.754730 3.823390 4.084582 3.452008 4.509945 22 H 4.696001 5.640912 5.928642 5.277426 6.120720 23 H 5.413210 6.138073 6.710365 6.477795 7.417103 24 H 4.673063 5.106325 6.017028 6.319604 7.433425 25 H 2.716126 2.983635 4.217275 4.903453 6.179818 26 O 1.422106 2.424500 2.946598 2.940454 4.199352 27 H 1.953815 3.243274 3.905501 3.847630 5.070795 28 H 1.093185 2.094320 3.453493 4.109899 5.482757 6 7 8 9 10 6 C 0.000000 7 C 1.394319 0.000000 8 C 2.407292 1.386372 0.000000 9 H 3.392468 2.149060 1.082110 0.000000 10 H 2.152363 1.083190 2.143675 2.477540 0.000000 11 H 1.083490 2.151676 3.388930 4.288817 2.479752 12 H 2.149556 3.394555 3.864059 4.946085 4.290411 13 H 3.385178 3.866426 3.397484 4.286878 4.949576 14 O 4.987623 4.168510 2.788651 2.463686 4.818717 15 C 5.851220 5.780938 4.715142 5.064853 6.759255 16 C 6.619600 6.377021 5.242908 5.391753 7.257451 17 C 7.454993 7.340139 6.324898 6.533217 8.218784 18 C 7.614068 7.751370 6.890562 7.287429 8.701850 19 C 6.963931 7.275933 6.503699 7.054091 8.298353 20 C 6.054593 6.296568 5.451286 6.006872 7.341026 21 H 5.794054 6.196467 5.476115 6.148010 7.272027 22 H 7.381497 7.867238 7.227626 7.873695 8.907826 23 H 8.448069 8.637837 7.839569 8.242537 9.568470 24 H 8.193251 7.974049 6.940101 7.028010 8.776523 25 H 6.803892 6.338121 5.097191 5.026565 7.117605 26 O 5.164251 5.170529 4.219807 4.686871 6.159103 27 H 6.089395 6.129257 5.171083 5.586832 7.111897 28 H 6.194185 5.786349 4.511378 4.543234 6.641629 11 12 13 14 15 11 H 0.000000 12 H 2.476573 0.000000 13 H 4.277629 2.457896 0.000000 14 O 6.046766 5.721003 3.969231 0.000000 15 C 6.866398 5.352253 2.981518 3.210370 0.000000 16 C 7.634029 6.354442 4.144262 3.318670 1.397929 17 C 8.400375 6.990733 4.951453 4.612700 2.420879 18 C 8.483275 6.766657 4.866661 5.566154 2.800892 19 C 7.807822 5.842478 3.927775 5.503330 2.419002 20 C 6.970033 5.057673 2.837332 4.471087 1.393634 21 H 6.656646 4.556053 2.420996 4.872173 2.147656 22 H 8.134948 5.988215 4.347286 6.478179 3.396589 23 H 9.261807 7.525292 5.798008 6.571928 3.884265 24 H 9.128084 7.883348 5.925827 5.090478 3.399461 25 H 7.845213 6.862980 4.701355 2.778377 2.152062 26 O 6.151126 4.665142 2.415553 3.448178 2.474559 27 H 7.052234 5.432504 3.191214 4.142109 2.748720 28 H 7.267428 6.166652 3.836078 2.403299 2.139323 16 17 18 19 20 16 C 0.000000 17 C 1.389866 0.000000 18 C 2.412614 1.393361 0.000000 19 C 2.777525 2.405097 1.390440 0.000000 20 C 2.405301 2.779995 2.414352 1.393331 0.000000 21 H 3.388422 3.862334 3.392305 2.147144 1.082365 22 H 3.861113 3.389748 2.149345 1.083618 2.146309 23 H 3.394851 2.152740 1.083373 2.150629 3.397054 24 H 2.144362 1.083548 2.151800 3.389144 3.863522 25 H 1.083810 2.144871 3.392577 3.861310 3.388683 26 O 3.755264 4.890917 5.087194 4.231510 2.840934 27 H 3.996246 5.044637 5.158621 4.264450 2.950081 28 H 2.727481 4.060583 4.772247 4.459669 3.291428 21 22 23 24 25 21 H 0.000000 22 H 2.465723 0.000000 23 H 4.287392 2.480139 0.000000 24 H 4.945861 4.288472 2.482043 0.000000 25 H 4.286040 4.944895 4.287109 2.464280 0.000000 26 O 2.471545 4.849064 6.142332 5.852168 4.103553 27 H 2.525385 4.812880 6.179624 6.010066 4.394819 28 H 3.583621 5.374225 5.832704 4.777680 2.604137 26 27 28 26 O 0.000000 27 H 0.965269 0.000000 28 H 2.067030 2.244737 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 0.629641 1.011123 -1.127609 2 6 0 -0.564613 1.328464 -0.203393 3 6 0 -1.673265 0.357741 0.019096 4 6 0 -1.586949 -0.997767 -0.319719 5 6 0 -2.643445 -1.857590 -0.042266 6 6 0 -3.801924 -1.372970 0.557359 7 6 0 -3.901310 -0.022513 0.889795 8 6 0 -2.842586 0.833742 0.629109 9 1 0 -2.905719 1.882023 0.890035 10 1 0 -4.803504 0.358095 1.352919 11 1 0 -4.626701 -2.044353 0.764573 12 1 0 -2.562952 -2.906847 -0.298655 13 1 0 -0.699095 -1.383736 -0.796070 14 8 0 -0.558899 2.411175 0.358827 15 6 0 1.734430 0.283019 -0.360941 16 6 0 2.399001 0.940688 0.678301 17 6 0 3.415055 0.304266 1.381386 18 6 0 3.786835 -0.997289 1.050951 19 6 0 3.135011 -1.653542 0.012789 20 6 0 2.112477 -1.017786 -0.688359 21 1 0 1.613168 -1.535358 -1.497261 22 1 0 3.420178 -2.663849 -0.255886 23 1 0 4.581149 -1.492471 1.596440 24 1 0 3.920945 0.826734 2.184617 25 1 0 2.120086 1.955443 0.937380 26 8 0 0.170838 0.313319 -2.278675 27 1 0 0.849958 0.375162 -2.961841 28 1 0 1.006839 1.995672 -1.416466 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9777318 0.3334497 0.3074536 ********************************************************************** 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.14572 -19.12986 -10.27877 -10.24814 -10.19692 Alpha occ. eigenvalues -- -10.19509 -10.19031 -10.19004 -10.18873 -10.18531 Alpha occ. eigenvalues -- -10.18513 -10.18168 -10.18157 -10.18111 -10.18096 Alpha occ. eigenvalues -- -10.17975 -1.06654 -1.04622 -0.87526 -0.87047 Alpha occ. eigenvalues -- -0.78991 -0.77336 -0.76323 -0.75729 -0.71448 Alpha occ. eigenvalues -- -0.64612 -0.62212 -0.61749 -0.60435 -0.56729 Alpha occ. eigenvalues -- -0.54246 -0.53451 -0.51210 -0.49066 -0.47780 Alpha occ. eigenvalues -- -0.46826 -0.46123 -0.44905 -0.44513 -0.44138 Alpha occ. eigenvalues -- -0.43466 -0.43036 -0.41107 -0.38654 -0.37889 Alpha occ. eigenvalues -- -0.37504 -0.36948 -0.36320 -0.35537 -0.35124 Alpha occ. eigenvalues -- -0.31107 -0.27974 -0.27295 -0.27004 -0.26627 Alpha occ. eigenvalues -- -0.25546 Alpha virt. eigenvalues -- -0.07941 -0.02839 -0.02283 -0.02164 -0.00318 Alpha virt. eigenvalues -- 0.01062 0.01135 0.01749 0.01925 0.03296 Alpha virt. eigenvalues -- 0.03345 0.04150 0.04389 0.04541 0.05479 Alpha virt. eigenvalues -- 0.05872 0.06330 0.07088 0.07257 0.07635 Alpha virt. eigenvalues -- 0.08711 0.08818 0.09303 0.10462 0.10634 Alpha virt. eigenvalues -- 0.11166 0.11857 0.12231 0.12478 0.12866 Alpha virt. eigenvalues -- 0.13125 0.13595 0.13938 0.14064 0.14395 Alpha virt. eigenvalues -- 0.14721 0.15473 0.15849 0.16413 0.16702 Alpha virt. eigenvalues -- 0.17338 0.17519 0.17745 0.17928 0.18194 Alpha virt. eigenvalues -- 0.18522 0.19003 0.19710 0.19746 0.19908 Alpha virt. eigenvalues -- 0.20246 0.20429 0.20689 0.21254 0.21903 Alpha virt. eigenvalues -- 0.22289 0.22553 0.22614 0.22680 0.23049 Alpha virt. eigenvalues -- 0.23554 0.23858 0.24180 0.24451 0.24637 Alpha virt. eigenvalues -- 0.25158 0.26018 0.26336 0.26708 0.27047 Alpha virt. eigenvalues -- 0.27406 0.27723 0.28466 0.28686 0.29201 Alpha virt. eigenvalues -- 0.29697 0.30384 0.30965 0.31271 0.31837 Alpha virt. eigenvalues -- 0.32370 0.32786 0.33287 0.33650 0.34022 Alpha virt. eigenvalues -- 0.34734 0.35465 0.36137 0.37268 0.38503 Alpha virt. eigenvalues -- 0.39292 0.40072 0.42481 0.43330 0.43803 Alpha virt. eigenvalues -- 0.44142 0.45781 0.47797 0.48552 0.49354 Alpha virt. eigenvalues -- 0.49530 0.50668 0.50699 0.51021 0.51206 Alpha virt. eigenvalues -- 0.52012 0.52217 0.53146 0.53303 0.53386 Alpha virt. eigenvalues -- 0.54238 0.54325 0.55387 0.55939 0.56944 Alpha virt. eigenvalues -- 0.57343 0.59179 0.59389 0.59814 0.60349 Alpha virt. eigenvalues -- 0.61195 0.62198 0.62655 0.63207 0.63407 Alpha virt. eigenvalues -- 0.64036 0.64247 0.64583 0.65235 0.65538 Alpha virt. eigenvalues -- 0.66232 0.67046 0.67151 0.67406 0.68431 Alpha virt. eigenvalues -- 0.69490 0.69594 0.70407 0.70909 0.71294 Alpha virt. eigenvalues -- 0.72083 0.72992 0.73642 0.74207 0.74883 Alpha virt. eigenvalues -- 0.75740 0.75961 0.76868 0.77178 0.78325 Alpha virt. eigenvalues -- 0.79277 0.79397 0.80229 0.80382 0.80603 Alpha virt. eigenvalues -- 0.81061 0.81293 0.81654 0.82305 0.82601 Alpha virt. eigenvalues -- 0.83627 0.83814 0.84085 0.85038 0.85455 Alpha virt. eigenvalues -- 0.86646 0.87771 0.88415 0.89603 0.91730 Alpha virt. eigenvalues -- 0.92939 0.94027 0.94795 0.98761 0.99585 Alpha virt. eigenvalues -- 1.01182 1.02330 1.02924 1.04089 1.05188 Alpha virt. eigenvalues -- 1.07508 1.08290 1.09853 1.10783 1.11163 Alpha virt. eigenvalues -- 1.13312 1.13866 1.14654 1.16273 1.16720 Alpha virt. eigenvalues -- 1.17821 1.18470 1.19318 1.20916 1.21173 Alpha virt. eigenvalues -- 1.22001 1.23179 1.23683 1.25344 1.26115 Alpha virt. eigenvalues -- 1.27108 1.27847 1.29243 1.29882 1.30849 Alpha virt. eigenvalues -- 1.31610 1.31890 1.32658 1.33272 1.33711 Alpha virt. eigenvalues -- 1.34355 1.35169 1.35392 1.36217 1.36803 Alpha virt. eigenvalues -- 1.37339 1.40667 1.41595 1.42130 1.43522 Alpha virt. eigenvalues -- 1.46516 1.47489 1.48056 1.49208 1.50222 Alpha virt. eigenvalues -- 1.50601 1.52267 1.54513 1.54691 1.56083 Alpha virt. eigenvalues -- 1.57015 1.57185 1.58956 1.60382 1.61211 Alpha virt. eigenvalues -- 1.63283 1.64096 1.66018 1.67027 1.68683 Alpha virt. eigenvalues -- 1.70724 1.71110 1.72310 1.74538 1.75610 Alpha virt. eigenvalues -- 1.77576 1.77918 1.79788 1.80543 1.82273 Alpha virt. eigenvalues -- 1.85820 1.86797 1.91548 1.92596 1.93742 Alpha virt. eigenvalues -- 1.96479 2.00171 2.00374 2.00927 2.02032 Alpha virt. eigenvalues -- 2.09857 2.11534 2.12444 2.13323 2.16060 Alpha virt. eigenvalues -- 2.20182 2.22460 2.23324 2.24324 2.32740 Alpha virt. eigenvalues -- 2.33939 2.34157 2.35220 2.35425 2.40616 Alpha virt. eigenvalues -- 2.40877 2.44415 2.46066 2.54973 2.59715 Alpha virt. eigenvalues -- 2.60789 2.61341 2.62171 2.64263 2.65646 Alpha virt. eigenvalues -- 2.66195 2.66722 2.67010 2.68287 2.70537 Alpha virt. eigenvalues -- 2.73539 2.73891 2.74984 2.75836 2.76601 Alpha virt. eigenvalues -- 2.77727 2.78674 2.82174 2.83022 2.83616 Alpha virt. eigenvalues -- 2.84191 2.84701 2.85444 2.87668 2.88103 Alpha virt. eigenvalues -- 2.90456 2.92906 2.94242 2.95088 2.97814 Alpha virt. eigenvalues -- 2.98648 3.01839 3.03828 3.04044 3.07379 Alpha virt. eigenvalues -- 3.09044 3.10142 3.11004 3.11560 3.12061 Alpha virt. eigenvalues -- 3.13905 3.15332 3.16400 3.18026 3.18993 Alpha virt. eigenvalues -- 3.20033 3.22212 3.23013 3.25876 3.28431 Alpha virt. eigenvalues -- 3.28656 3.29366 3.30150 3.30306 3.31437 Alpha virt. eigenvalues -- 3.31867 3.32917 3.33652 3.33981 3.36417 Alpha virt. eigenvalues -- 3.39446 3.39906 3.41219 3.42335 3.43434 Alpha virt. eigenvalues -- 3.44413 3.45758 3.46705 3.47670 3.48649 Alpha virt. eigenvalues -- 3.50153 3.50458 3.52945 3.54570 3.55067 Alpha virt. eigenvalues -- 3.56618 3.57180 3.57908 3.58752 3.59530 Alpha virt. eigenvalues -- 3.59993 3.61357 3.61515 3.62669 3.63502 Alpha virt. eigenvalues -- 3.64738 3.66306 3.66974 3.67209 3.68373 Alpha virt. eigenvalues -- 3.69410 3.72722 3.74285 3.75096 3.75468 Alpha virt. eigenvalues -- 3.75685 3.76074 3.76933 3.78640 3.79398 Alpha virt. eigenvalues -- 3.81468 3.85329 3.86538 3.87181 3.89499 Alpha virt. eigenvalues -- 3.90144 3.90832 3.91556 3.93108 3.94130 Alpha virt. eigenvalues -- 3.94401 3.95182 3.96883 3.97372 4.00504 Alpha virt. eigenvalues -- 4.03722 4.06430 4.09392 4.10326 4.12695 Alpha virt. eigenvalues -- 4.16464 4.17687 4.27284 4.33651 4.53113 Alpha virt. eigenvalues -- 4.53724 4.55713 4.58257 4.64819 4.65892 Alpha virt. eigenvalues -- 4.82406 4.83055 4.85882 4.91159 5.11920 Alpha virt. eigenvalues -- 5.18482 5.29161 5.29421 5.41922 5.50606 Alpha virt. eigenvalues -- 5.83897 6.05111 6.82447 6.87746 6.92606 Alpha virt. eigenvalues -- 7.00893 7.05120 7.09950 7.17156 7.25267 Alpha virt. eigenvalues -- 7.28381 7.37191 23.66795 23.68186 23.90413 Alpha virt. eigenvalues -- 23.97324 24.00131 24.00514 24.05237 24.07682 Alpha virt. eigenvalues -- 24.09484 24.10576 24.13226 24.13868 24.18860 Alpha virt. eigenvalues -- 24.20184 50.01507 50.04921 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.481914 -0.847195 -0.052605 -0.257671 -0.001714 0.024691 2 C -0.847195 7.123214 -1.332501 0.193901 0.181049 -0.046014 3 C -0.052605 -1.332501 8.664804 0.205588 0.183263 -0.801216 4 C -0.257671 0.193901 0.205588 8.415698 -1.505781 0.290225 5 C -0.001714 0.181049 0.183263 -1.505781 8.481741 -0.141553 6 C 0.024691 -0.046014 -0.801216 0.290225 -0.141553 5.530771 7 C -0.069521 -0.032075 0.300945 -0.424243 0.713082 0.058991 8 C 0.162477 0.022309 -1.996700 -0.955668 -1.586488 0.814083 9 H 0.006149 -0.004824 -0.146392 -0.001007 -0.014088 0.035981 10 H 0.000257 0.003309 0.014280 -0.008035 0.021320 -0.078293 11 H 0.000033 0.000866 -0.001717 0.022399 -0.071567 0.449580 12 H 0.000880 -0.002153 0.042364 -0.043537 0.409442 -0.085774 13 H 0.024209 0.017415 -0.106162 0.400120 -0.005856 0.015975 14 O -0.041996 0.457159 -0.021386 -0.051384 -0.026646 -0.004498 15 C -1.954641 0.265718 0.112792 0.303916 -0.049495 -0.036577 16 C -0.036336 -0.069935 0.096356 0.152112 0.044548 -0.000792 17 C -0.490367 0.097925 -0.052600 0.054931 -0.008386 -0.001086 18 C 0.055595 0.044294 -0.019194 0.022021 0.007489 0.000623 19 C -0.643235 -0.253671 0.182277 -0.030835 -0.243722 0.002191 20 C 0.961332 0.174509 -0.138195 -0.253966 0.150912 0.014172 21 H -0.008109 -0.012294 0.010710 -0.006556 -0.004690 0.000138 22 H 0.002087 0.000933 -0.000276 -0.000072 -0.000336 0.000014 23 H 0.001952 -0.000454 0.000082 -0.000070 -0.000067 -0.000002 24 H 0.003167 -0.001342 0.000760 -0.000460 -0.000090 0.000004 25 H -0.015775 0.011099 -0.000352 0.000995 -0.000755 0.000003 26 O 0.151888 -0.091270 0.064902 -0.038781 -0.017632 0.000149 27 H 0.014067 -0.000297 -0.012870 0.011034 -0.006670 0.000244 28 H 0.455673 -0.137088 0.013202 -0.004895 0.001244 -0.000233 7 8 9 10 11 12 1 C -0.069521 0.162477 0.006149 0.000257 0.000033 0.000880 2 C -0.032075 0.022309 -0.004824 0.003309 0.000866 -0.002153 3 C 0.300945 -1.996700 -0.146392 0.014280 -0.001717 0.042364 4 C -0.424243 -0.955668 -0.001007 -0.008035 0.022399 -0.043537 5 C 0.713082 -1.586488 -0.014088 0.021320 -0.071567 0.409442 6 C 0.058991 0.814083 0.035981 -0.078293 0.449580 -0.085774 7 C 5.907280 -0.542596 -0.051990 0.444928 -0.080433 0.017773 8 C -0.542596 9.723987 0.515133 -0.053666 0.023714 0.004577 9 H -0.051990 0.515133 0.533969 -0.005341 -0.000327 0.000086 10 H 0.444928 -0.053666 -0.005341 0.555610 -0.005008 -0.000342 11 H -0.080433 0.023714 -0.000327 -0.005008 0.554154 -0.005015 12 H 0.017773 0.004577 0.000086 -0.000342 -0.005015 0.555933 13 H -0.000106 0.004887 -0.000303 0.000097 -0.000378 -0.005030 14 O 0.020890 -0.049176 0.009581 0.000130 0.000001 0.000039 15 C 0.045865 -0.253564 -0.001612 -0.000130 -0.000023 -0.001150 16 C -0.041402 -0.236576 -0.000217 0.000074 -0.000029 -0.000147 17 C -0.006218 -0.052621 -0.000133 0.000011 -0.000008 -0.000034 18 C -0.000216 -0.005449 0.000003 0.000000 0.000003 0.000084 19 C -0.014216 0.046430 -0.000059 -0.000001 0.000003 0.000633 20 C 0.019585 0.309171 0.000311 -0.000060 0.000070 0.001069 21 H -0.000040 0.000125 -0.000000 -0.000000 0.000000 -0.000003 22 H -0.000000 0.000037 -0.000000 0.000000 0.000000 0.000000 23 H -0.000003 -0.000021 0.000000 -0.000000 -0.000000 -0.000000 24 H -0.000012 0.000006 -0.000000 0.000000 0.000000 -0.000000 25 H 0.000116 -0.000893 -0.000004 0.000000 -0.000000 0.000000 26 O -0.000135 0.021022 -0.000107 -0.000010 0.000010 0.000002 27 H -0.000984 -0.005314 -0.000004 0.000000 -0.000000 0.000006 28 H 0.000777 0.002178 -0.000027 -0.000001 0.000000 -0.000001 13 14 15 16 17 18 1 C 0.024209 -0.041996 -1.954641 -0.036336 -0.490367 0.055595 2 C 0.017415 0.457159 0.265718 -0.069935 0.097925 0.044294 3 C -0.106162 -0.021386 0.112792 0.096356 -0.052600 -0.019194 4 C 0.400120 -0.051384 0.303916 0.152112 0.054931 0.022021 5 C -0.005856 -0.026646 -0.049495 0.044548 -0.008386 0.007489 6 C 0.015975 -0.004498 -0.036577 -0.000792 -0.001086 0.000623 7 C -0.000106 0.020890 0.045865 -0.041402 -0.006218 -0.000216 8 C 0.004887 -0.049176 -0.253564 -0.236576 -0.052621 -0.005449 9 H -0.000303 0.009581 -0.001612 -0.000217 -0.000133 0.000003 10 H 0.000097 0.000130 -0.000130 0.000074 0.000011 0.000000 11 H -0.000378 0.000001 -0.000023 -0.000029 -0.000008 0.000003 12 H -0.005030 0.000039 -0.001150 -0.000147 -0.000034 0.000084 13 H 0.557131 0.000048 0.002272 0.004900 -0.000113 -0.002212 14 O 0.000048 8.215408 -0.026424 -0.021006 0.025929 -0.002963 15 C 0.002272 -0.026424 9.427492 -0.900826 0.561742 -0.814640 16 C 0.004900 -0.021006 -0.900826 9.665310 -0.221870 0.455497 17 C -0.000113 0.025929 0.561742 -0.221870 6.312530 0.010429 18 C -0.002212 -0.002963 -0.814640 0.455497 0.010429 5.566750 19 C -0.017444 0.010625 0.531385 -0.717103 0.969508 0.107028 20 C -0.004525 -0.022373 -1.680186 -2.193130 -1.287316 0.341783 21 H 0.001940 0.000045 -0.125824 0.003528 -0.007147 0.030204 22 H -0.000012 -0.000006 0.023984 -0.011681 0.027299 -0.082217 23 H 0.000001 0.000001 -0.008570 0.037759 -0.089683 0.460586 24 H 0.000001 -0.000005 0.015632 -0.066670 0.456188 -0.079899 25 H -0.000027 0.000751 -0.086126 0.464735 -0.071813 0.026754 26 O -0.012406 0.001222 -0.097508 0.135487 0.016315 0.002513 27 H -0.001243 -0.000738 0.030807 0.033097 0.000674 0.000994 28 H -0.000066 0.000663 0.021048 -0.112789 0.002240 -0.004553 19 20 21 22 23 24 1 C -0.643235 0.961332 -0.008109 0.002087 0.001952 0.003167 2 C -0.253671 0.174509 -0.012294 0.000933 -0.000454 -0.001342 3 C 0.182277 -0.138195 0.010710 -0.000276 0.000082 0.000760 4 C -0.030835 -0.253966 -0.006556 -0.000072 -0.000070 -0.000460 5 C -0.243722 0.150912 -0.004690 -0.000336 -0.000067 -0.000090 6 C 0.002191 0.014172 0.000138 0.000014 -0.000002 0.000004 7 C -0.014216 0.019585 -0.000040 -0.000000 -0.000003 -0.000012 8 C 0.046430 0.309171 0.000125 0.000037 -0.000021 0.000006 9 H -0.000059 0.000311 -0.000000 -0.000000 0.000000 -0.000000 10 H -0.000001 -0.000060 -0.000000 0.000000 -0.000000 0.000000 11 H 0.000003 0.000070 0.000000 0.000000 -0.000000 0.000000 12 H 0.000633 0.001069 -0.000003 0.000000 -0.000000 -0.000000 13 H -0.017444 -0.004525 0.001940 -0.000012 0.000001 0.000001 14 O 0.010625 -0.022373 0.000045 -0.000006 0.000001 -0.000005 15 C 0.531385 -1.680186 -0.125824 0.023984 -0.008570 0.015632 16 C -0.717103 -2.193130 0.003528 -0.011681 0.037759 -0.066670 17 C 0.969508 -1.287316 -0.007147 0.027299 -0.089683 0.456188 18 C 0.107028 0.341783 0.030204 -0.082217 0.460586 -0.079899 19 C 8.498177 -2.658676 -0.035070 0.458501 -0.087429 0.028633 20 C -2.658676 12.081783 0.493772 -0.075578 0.028462 -0.013742 21 H -0.035070 0.493772 0.533257 -0.005044 -0.000366 0.000083 22 H 0.458501 -0.075578 -0.005044 0.561496 -0.005165 -0.000362 23 H -0.087429 0.028462 -0.000366 -0.005165 0.562384 -0.005008 24 H 0.028633 -0.013742 0.000083 -0.000362 -0.005008 0.561100 25 H -0.005972 0.020310 -0.000314 0.000085 -0.000351 -0.005172 26 O 0.173717 -0.199514 0.009606 0.000011 -0.000012 0.000027 27 H 0.012098 -0.047310 -0.001093 0.000025 -0.000000 -0.000001 28 H 0.026841 0.062377 0.000040 0.000018 -0.000002 -0.000005 25 26 27 28 1 C -0.015775 0.151888 0.014067 0.455673 2 C 0.011099 -0.091270 -0.000297 -0.137088 3 C -0.000352 0.064902 -0.012870 0.013202 4 C 0.000995 -0.038781 0.011034 -0.004895 5 C -0.000755 -0.017632 -0.006670 0.001244 6 C 0.000003 0.000149 0.000244 -0.000233 7 C 0.000116 -0.000135 -0.000984 0.000777 8 C -0.000893 0.021022 -0.005314 0.002178 9 H -0.000004 -0.000107 -0.000004 -0.000027 10 H 0.000000 -0.000010 0.000000 -0.000001 11 H -0.000000 0.000010 -0.000000 0.000000 12 H 0.000000 0.000002 0.000006 -0.000001 13 H -0.000027 -0.012406 -0.001243 -0.000066 14 O 0.000751 0.001222 -0.000738 0.000663 15 C -0.086126 -0.097508 0.030807 0.021048 16 C 0.464735 0.135487 0.033097 -0.112789 17 C -0.071813 0.016315 0.000674 0.002240 18 C 0.026754 0.002513 0.000994 -0.004553 19 C -0.005972 0.173717 0.012098 0.026841 20 C 0.020310 -0.199514 -0.047310 0.062377 21 H -0.000314 0.009606 -0.001093 0.000040 22 H 0.000085 0.000011 0.000025 0.000018 23 H -0.000351 -0.000012 -0.000000 -0.000002 24 H -0.005172 0.000027 -0.000001 -0.000005 25 H 0.539053 0.000163 0.000109 0.002000 26 O 0.000163 8.153457 0.222276 -0.035725 27 H 0.000109 0.222276 0.444630 -0.008905 28 H 0.002000 -0.035725 -0.008905 0.569369 Mulliken charges: 1 1 C 0.072793 2 C 0.237413 3 C 0.789840 4 C -0.489981 5 C -0.508553 6 C -0.041796 7 C -0.266042 8 C 0.088596 9 H 0.125225 10 H 0.110869 11 H 0.113672 12 H 0.110300 13 H 0.126888 14 O -0.473889 15 C 0.694642 16 C -0.462894 17 C -0.246325 18 C -0.121308 19 C -0.340614 20 C -0.085046 21 H 0.123102 22 H 0.106260 23 H 0.105974 24 H 0.107168 25 H 0.121381 26 O -0.459666 27 H 0.315370 28 H 0.146621 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.219415 2 C 0.237413 3 C 0.789840 4 C -0.363093 5 C -0.398253 6 C 0.071876 7 C -0.155173 8 C 0.213820 14 O -0.473889 15 C 0.694642 16 C -0.341513 17 C -0.139157 18 C -0.015334 19 C -0.234354 20 C 0.038056 26 O -0.144296 Electronic spatial extent (au): = 3797.7325 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9410 Y= -3.0638 Z= -1.2609 Tot= 3.4442 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.6343 YY= -93.2201 ZZ= -89.9839 XY= 2.9358 XZ= -4.1924 YZ= -0.7586 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.9784 YY= -5.6073 ZZ= -2.3711 XY= 2.9358 XZ= -4.1924 YZ= -0.7586 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.7466 YYY= -29.9557 ZZZ= -28.8994 XYY= 2.8914 XXY= -16.6225 XXZ= 33.8424 XZZ= 23.8821 YZZ= 10.1708 YYZ= -12.5505 XYZ= -0.2859 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3458.7354 YYYY= -974.2532 ZZZZ= -535.7146 XXXY= -10.6492 XXXZ= -11.6578 YYYX= 20.5957 YYYZ= -1.1860 ZZZX= -31.3585 ZZZY= -2.5173 XXYY= -687.9955 XXZZ= -681.2553 YYZZ= -255.8207 XXYZ= -2.3189 YYXZ= -3.8076 ZZXY= 5.2652 N-N= 1.008559492718D+03 E-N=-3.627981301168D+03 KE= 6.885135411698D+02 B after Tr= -0.096972 0.146661 0.126977 Rot= 0.999651 0.012576 -0.020967 0.009957 Ang= 3.03 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,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,B9,8,A8,3,D7,0 H,6,B10,7,A9,8,D8,0 H,5,B11,4,A10,3,D9,0 H,4,B12,5,A11,6,D10,0 O,2,B13,1,A12,3,D11,0 C,1,B14,2,A13,3,D12,0 C,15,B15,1,A14,2,D13,0 C,16,B16,15,A15,1,D14,0 C,17,B17,16,A16,15,D15,0 C,18,B18,17,A17,16,D16,0 C,15,B19,16,A18,17,D17,0 H,20,B20,15,A19,16,D18,0 H,19,B21,20,A20,15,D19,0 H,18,B22,19,A21,20,D20,0 H,17,B23,18,A22,19,D21,0 H,16,B24,15,A23,20,D22,0 O,1,B25,2,A24,3,D23,0 H,26,B26,1,A25,2,D24,0 H,1,B27,2,A26,3,D25,0 Variables: B1=1.54308893 B2=1.4902729 B3=1.39987419 B4=1.39012897 B5=1.39157453 B6=1.39431914 B7=1.40214256 B8=1.0821096 B9=1.08319038 B10=1.08348976 B11=1.08312335 B12=1.07896583 B13=1.21999529 B14=1.52920684 B15=1.39792887 B16=1.38986606 B17=1.39336055 B18=1.39043972 B19=1.39363356 B20=1.08236476 B21=1.08361777 B22=1.08337319 B23=1.08354833 B24=1.08380977 B25=1.42210593 B26=0.96526914 B27=1.09318462 A1=122.08747288 A2=123.27951989 A3=120.24834485 A4=120.21826835 A5=119.95847262 A6=119.04142049 A7=118.84409234 A8=119.96277021 A9=120.0197904 A10=119.69983479 A11=119.48804515 A12=117.05848747 A13=110.90243726 A14=119.48296277 A15=120.5426976 A16=120.18707071 A17=119.52872266 A18=119.00066436 A19=119.78700974 A20=119.58904606 A21=120.25994956 A22=120.10827841 A23=119.72595892 A24=109.63380512 A25=108.32679912 A26=103.89172004 D1=15.26384062 D2=177.79557914 D3=0.90217092 D4=-0.43378631 D5=-0.5710126 D6=179.97478887 D7=-179.42009132 D8=179.72025196 D9=-179.34855729 D10=-179.24115334 D11=179.09563195 D12=-87.31637512 D13=-64.53282573 D14=-179.39213904 D15=0.34612589 D16=0.05216411 D17=-0.45976962 D18=-179.39296925 D19=-179.77492384 D20=179.93775846 D21=-179.61438596 D22=179.49594228 D23=39.32624848 D24=161.84486314 D25=156.67488975 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-13\FOpt\RB3LYP\6-311+G(2d,p)\C14H12O2\BESSELMAN\23- Jul-2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=ethanol) Geom=Connectivity\\C14H12O2 benzoin M (PCM=ethanol)\\0,1\C,-0.0975104 055,-0.460163444,-0.2094685047\C,-0.0583883757,-0.591606119,1.32751416 44\C,1.1157569747,-0.147079884,2.1304415907\C,2.120165002,0.6871185668 ,1.6255403931\C,3.1646994627,1.1002777329,2.4445067114\C,3.2291910513, 0.67221021,3.7670341046\C,2.2387502301,-0.1666210164,4.2764602572\C,1. 1872052305,-0.5667294424,3.4664030988\H,0.4088762746,-1.2111874753,3.8 534936097\H,2.2887222025,-0.504553078,5.3043737387\H,4.0492388899,0.98 94694861,4.4001361207\H,3.9314243767,1.7542861883,2.0475658723\H,2.088 3940365,1.016259632,0.5984941327\O,-1.0441965611,-1.0637504342,1.86940 94311\C,-0.6279180552,0.912186262,-0.6263588612\C,-1.945602747,1.26308 10147,-0.3184870634\C,-2.4542813797,2.4996159543,-0.6979011697\C,-1.65 48853866,3.4013153413,-1.3974423591\C,-0.3460410642,3.0545705056,-1.71 3697271\C,0.1659004334,1.8173129007,-1.3283648991\H,1.1848451252,1.554 8097455,-1.5820522666\H,0.2823169782,3.7462778773,-2.2622722894\H,-2.0 520964612,4.3638771956,-1.6964331736\H,-3.477533181,2.7576211706,-0.45 20027245\H,-2.5758954426,0.5648341035,0.2198678323\O,1.1810636713,-0.7 718956346,-0.7484087965\H,1.0752684058,-0.9659705174,-1.6880293607\H,- 0.8247647679,-1.215356547,-0.5190441722\\Version=ES64L-G16RevC.01\Stat e=1-A\HF=-691.3681874\RMSD=3.118e-09\RMSF=8.604e-06\Dipole=0.8167324,0 .7352729,-0.792743\Quadrupole=-0.6480257,-4.0360289,4.6840546,-0.76010 49,4.7544466,0.3565918\PG=C01 [X(C14H12O2)]\\@ The archive entry for this job was punched. THE HURRIEDER I GO, THE BEHINDER I GET. Job cpu time: 1 days 6 hours 50 minutes 40.8 seconds. Elapsed time: 0 days 2 hours 34 minutes 54.7 seconds. File lengths (MBytes): RWF= 258 Int= 0 D2E= 0 Chk= 22 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 23 07:20:02 2021. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=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-13362/632224/Gau-9355.chk" -------------------------------- C14H12O2 benzoin M (PCM=ethanol) -------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0975104055,-0.460163444,-0.2094685047 C,0,-0.0583883757,-0.591606119,1.3275141644 C,0,1.1157569747,-0.147079884,2.1304415907 C,0,2.120165002,0.6871185668,1.6255403931 C,0,3.1646994627,1.1002777329,2.4445067114 C,0,3.2291910513,0.67221021,3.7670341046 C,0,2.2387502301,-0.1666210164,4.2764602572 C,0,1.1872052305,-0.5667294424,3.4664030988 H,0,0.4088762746,-1.2111874753,3.8534936097 H,0,2.2887222025,-0.504553078,5.3043737387 H,0,4.0492388899,0.9894694861,4.4001361207 H,0,3.9314243767,1.7542861883,2.0475658723 H,0,2.0883940365,1.016259632,0.5984941327 O,0,-1.0441965611,-1.0637504342,1.8694094311 C,0,-0.6279180552,0.912186262,-0.6263588612 C,0,-1.945602747,1.2630810147,-0.3184870634 C,0,-2.4542813797,2.4996159543,-0.6979011697 C,0,-1.6548853866,3.4013153413,-1.3974423591 C,0,-0.3460410642,3.0545705056,-1.713697271 C,0,0.1659004334,1.8173129007,-1.3283648991 H,0,1.1848451252,1.5548097455,-1.5820522666 H,0,0.2823169782,3.7462778773,-2.2622722894 H,0,-2.0520964612,4.3638771956,-1.6964331736 H,0,-3.477533181,2.7576211706,-0.4520027245 H,0,-2.5758954426,0.5648341035,0.2198678323 O,0,1.1810636713,-0.7718956346,-0.7484087965 H,0,1.0752684058,-0.9659705174,-1.6880293607 H,0,-0.8247647679,-1.215356547,-0.5190441722 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5431 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.5292 calculate D2E/DX2 analytically ! ! R3 R(1,26) 1.4221 calculate D2E/DX2 analytically ! ! R4 R(1,28) 1.0932 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4903 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.22 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3999 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4021 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3901 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.079 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3916 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0831 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3943 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.0835 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3864 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.0832 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.0821 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.3979 calculate D2E/DX2 analytically ! ! R19 R(15,20) 1.3936 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.3899 calculate D2E/DX2 analytically ! ! R21 R(16,25) 1.0838 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.3934 calculate D2E/DX2 analytically ! ! R23 R(17,24) 1.0835 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.3904 calculate D2E/DX2 analytically ! ! R25 R(18,23) 1.0834 calculate D2E/DX2 analytically ! ! R26 R(19,20) 1.3933 calculate D2E/DX2 analytically ! ! R27 R(19,22) 1.0836 calculate D2E/DX2 analytically ! ! R28 R(20,21) 1.0824 calculate D2E/DX2 analytically ! ! R29 R(26,27) 0.9653 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 110.9024 calculate D2E/DX2 analytically ! ! A2 A(2,1,26) 109.6338 calculate D2E/DX2 analytically ! ! A3 A(2,1,28) 103.8917 calculate D2E/DX2 analytically ! ! A4 A(15,1,26) 113.9067 calculate D2E/DX2 analytically ! ! A5 A(15,1,28) 108.1804 calculate D2E/DX2 analytically ! ! A6 A(26,1,28) 109.8383 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.0875 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 117.0585 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 120.8478 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 123.2795 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 117.6598 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 119.0414 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.2483 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 120.2635 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 119.488 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.2183 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 119.6998 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 120.0814 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 119.9585 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 120.0217 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 120.0198 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 119.9292 calculate D2E/DX2 analytically ! ! A23 A(6,7,10) 120.108 calculate D2E/DX2 analytically ! ! A24 A(8,7,10) 119.9628 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 120.5969 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 118.8441 calculate D2E/DX2 analytically ! ! A27 A(7,8,9) 120.5587 calculate D2E/DX2 analytically ! ! A28 A(1,15,16) 119.483 calculate D2E/DX2 analytically ! ! A29 A(1,15,20) 121.5075 calculate D2E/DX2 analytically ! ! A30 A(16,15,20) 119.0007 calculate D2E/DX2 analytically ! ! A31 A(15,16,17) 120.5427 calculate D2E/DX2 analytically ! ! A32 A(15,16,25) 119.726 calculate D2E/DX2 analytically ! ! A33 A(17,16,25) 119.7313 calculate D2E/DX2 analytically ! ! A34 A(16,17,18) 120.1871 calculate D2E/DX2 analytically ! ! A35 A(16,17,24) 119.7038 calculate D2E/DX2 analytically ! ! A36 A(18,17,24) 120.1083 calculate D2E/DX2 analytically ! ! A37 A(17,18,19) 119.5287 calculate D2E/DX2 analytically ! ! A38 A(17,18,23) 120.2108 calculate D2E/DX2 analytically ! ! A39 A(19,18,23) 120.2599 calculate D2E/DX2 analytically ! ! A40 A(18,19,20) 120.2917 calculate D2E/DX2 analytically ! ! A41 A(18,19,22) 120.1192 calculate D2E/DX2 analytically ! ! A42 A(20,19,22) 119.589 calculate D2E/DX2 analytically ! ! A43 A(15,20,19) 120.4472 calculate D2E/DX2 analytically ! ! A44 A(15,20,21) 119.787 calculate D2E/DX2 analytically ! ! A45 A(19,20,21) 119.7644 calculate D2E/DX2 analytically ! ! A46 A(1,26,27) 108.3268 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) -87.3164 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,14) 91.7793 calculate D2E/DX2 analytically ! ! D3 D(26,1,2,3) 39.3262 calculate D2E/DX2 analytically ! ! D4 D(26,1,2,14) -141.5781 calculate D2E/DX2 analytically ! ! D5 D(28,1,2,3) 156.6749 calculate D2E/DX2 analytically ! ! D6 D(28,1,2,14) -24.2295 calculate D2E/DX2 analytically ! ! D7 D(2,1,15,16) -64.5328 calculate D2E/DX2 analytically ! ! D8 D(2,1,15,20) 116.5624 calculate D2E/DX2 analytically ! ! D9 D(26,1,15,16) 171.2227 calculate D2E/DX2 analytically ! ! D10 D(26,1,15,20) -7.6821 calculate D2E/DX2 analytically ! ! D11 D(28,1,15,16) 48.7909 calculate D2E/DX2 analytically ! ! D12 D(28,1,15,20) -130.1138 calculate D2E/DX2 analytically ! ! D13 D(2,1,26,27) 161.8449 calculate D2E/DX2 analytically ! ! D14 D(15,1,26,27) -73.2311 calculate D2E/DX2 analytically ! ! D15 D(28,1,26,27) 48.2856 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 15.2638 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) -166.3484 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,4) -163.7981 calculate D2E/DX2 analytically ! ! D19 D(14,2,3,8) 14.5896 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 177.7956 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,13) -2.06 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,5) -0.571 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,13) 179.5734 calculate D2E/DX2 analytically ! ! D24 D(2,3,8,7) -178.6838 calculate D2E/DX2 analytically ! ! D25 D(2,3,8,9) 1.5165 calculate D2E/DX2 analytically ! ! D26 D(4,3,8,7) -0.2255 calculate D2E/DX2 analytically ! ! D27 D(4,3,8,9) 179.9748 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 0.9022 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) -179.3486 calculate D2E/DX2 analytically ! ! D30 D(13,4,5,6) -179.2412 calculate D2E/DX2 analytically ! ! D31 D(13,4,5,12) 0.5081 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,7) -0.4338 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,11) 179.4845 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,7) 179.8179 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,11) -0.2638 calculate D2E/DX2 analytically ! ! D36 D(5,6,7,8) -0.3615 calculate D2E/DX2 analytically ! ! D37 D(5,6,7,10) 179.7499 calculate D2E/DX2 analytically ! ! D38 D(11,6,7,8) 179.7203 calculate D2E/DX2 analytically ! ! D39 D(11,6,7,10) -0.1684 calculate D2E/DX2 analytically ! ! D40 D(6,7,8,3) 0.6911 calculate D2E/DX2 analytically ! ! D41 D(6,7,8,9) -179.5126 calculate D2E/DX2 analytically ! ! D42 D(10,7,8,3) -179.4201 calculate D2E/DX2 analytically ! ! D43 D(10,7,8,9) 0.3762 calculate D2E/DX2 analytically ! ! D44 D(1,15,16,17) -179.3921 calculate D2E/DX2 analytically ! ! D45 D(1,15,16,25) 0.5636 calculate D2E/DX2 analytically ! ! D46 D(20,15,16,17) -0.4598 calculate D2E/DX2 analytically ! ! D47 D(20,15,16,25) 179.4959 calculate D2E/DX2 analytically ! ! D48 D(1,15,20,19) 179.0902 calculate D2E/DX2 analytically ! ! D49 D(1,15,20,21) -0.4831 calculate D2E/DX2 analytically ! ! D50 D(16,15,20,19) 0.1802 calculate D2E/DX2 analytically ! ! D51 D(16,15,20,21) -179.393 calculate D2E/DX2 analytically ! ! D52 D(15,16,17,18) 0.3461 calculate D2E/DX2 analytically ! ! D53 D(15,16,17,24) -179.986 calculate D2E/DX2 analytically ! ! D54 D(25,16,17,18) -179.6096 calculate D2E/DX2 analytically ! ! D55 D(25,16,17,24) 0.0583 calculate D2E/DX2 analytically ! ! D56 D(16,17,18,19) 0.0522 calculate D2E/DX2 analytically ! ! D57 D(16,17,18,23) 179.7837 calculate D2E/DX2 analytically ! ! D58 D(24,17,18,19) -179.6144 calculate D2E/DX2 analytically ! ! D59 D(24,17,18,23) 0.1171 calculate D2E/DX2 analytically ! ! D60 D(17,18,19,20) -0.3309 calculate D2E/DX2 analytically ! ! D61 D(17,18,19,22) 179.6582 calculate D2E/DX2 analytically ! ! D62 D(23,18,19,20) 179.9378 calculate D2E/DX2 analytically ! ! D63 D(23,18,19,22) -0.0732 calculate D2E/DX2 analytically ! ! D64 D(18,19,20,15) 0.2142 calculate D2E/DX2 analytically ! ! D65 D(18,19,20,21) 179.7875 calculate D2E/DX2 analytically ! ! D66 D(22,19,20,15) -179.7749 calculate D2E/DX2 analytically ! ! D67 D(22,19,20,21) -0.2016 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 -0.097510 -0.460163 -0.209469 2 6 0 -0.058388 -0.591606 1.327514 3 6 0 1.115757 -0.147080 2.130442 4 6 0 2.120165 0.687119 1.625540 5 6 0 3.164699 1.100278 2.444507 6 6 0 3.229191 0.672210 3.767034 7 6 0 2.238750 -0.166621 4.276460 8 6 0 1.187205 -0.566729 3.466403 9 1 0 0.408876 -1.211187 3.853494 10 1 0 2.288722 -0.504553 5.304374 11 1 0 4.049239 0.989469 4.400136 12 1 0 3.931424 1.754286 2.047566 13 1 0 2.088394 1.016260 0.598494 14 8 0 -1.044197 -1.063750 1.869409 15 6 0 -0.627918 0.912186 -0.626359 16 6 0 -1.945603 1.263081 -0.318487 17 6 0 -2.454281 2.499616 -0.697901 18 6 0 -1.654885 3.401315 -1.397442 19 6 0 -0.346041 3.054571 -1.713697 20 6 0 0.165900 1.817313 -1.328365 21 1 0 1.184845 1.554810 -1.582052 22 1 0 0.282317 3.746278 -2.262272 23 1 0 -2.052096 4.363877 -1.696433 24 1 0 -3.477533 2.757621 -0.452003 25 1 0 -2.575895 0.564834 0.219868 26 8 0 1.181064 -0.771896 -0.748409 27 1 0 1.075268 -0.965971 -1.688029 28 1 0 -0.824765 -1.215357 -0.519044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543089 0.000000 3 C 2.654283 1.490273 0.000000 4 C 3.098645 2.543630 1.399874 0.000000 5 C 4.485596 3.807682 2.419236 1.390129 0.000000 6 C 5.306768 4.284468 2.795760 2.411671 1.391575 7 C 5.066344 3.762146 2.422167 2.787528 2.412150 8 C 3.895367 2.475271 1.402143 2.414814 2.780947 9 H 4.162707 2.642497 2.144974 3.390553 3.862988 10 H 6.008205 4.618649 3.402570 3.870699 3.394357 11 H 6.367529 5.367812 3.879249 3.392805 2.149227 12 H 5.121553 4.684046 3.398536 2.144204 1.083123 13 H 2.758769 2.779456 2.155515 1.078966 2.138517 14 O 2.362682 1.219995 2.360894 3.624665 4.767448 15 C 1.529207 2.530489 3.429635 3.560009 4.883599 16 C 2.529210 3.116210 4.166261 4.543285 5.811698 17 C 3.814870 4.404346 5.267798 5.441423 6.588309 18 C 4.329863 5.090934 5.719575 5.545836 6.579038 19 C 3.831165 4.756713 5.211988 4.778861 5.782320 20 C 2.551120 3.592616 4.089549 3.717801 4.872525 21 H 2.754730 3.823390 4.084582 3.452008 4.509945 22 H 4.696001 5.640912 5.928642 5.277426 6.120720 23 H 5.413210 6.138073 6.710365 6.477795 7.417103 24 H 4.673063 5.106325 6.017028 6.319604 7.433425 25 H 2.716126 2.983635 4.217275 4.903453 6.179818 26 O 1.422106 2.424500 2.946598 2.940454 4.199352 27 H 1.953815 3.243274 3.905501 3.847630 5.070795 28 H 1.093185 2.094320 3.453493 4.109899 5.482757 6 7 8 9 10 6 C 0.000000 7 C 1.394319 0.000000 8 C 2.407292 1.386372 0.000000 9 H 3.392468 2.149060 1.082110 0.000000 10 H 2.152363 1.083190 2.143675 2.477540 0.000000 11 H 1.083490 2.151676 3.388930 4.288817 2.479752 12 H 2.149556 3.394555 3.864059 4.946085 4.290411 13 H 3.385178 3.866426 3.397484 4.286878 4.949576 14 O 4.987623 4.168510 2.788651 2.463686 4.818717 15 C 5.851220 5.780938 4.715142 5.064853 6.759255 16 C 6.619600 6.377021 5.242908 5.391753 7.257451 17 C 7.454993 7.340139 6.324898 6.533217 8.218784 18 C 7.614068 7.751370 6.890562 7.287429 8.701850 19 C 6.963931 7.275933 6.503699 7.054091 8.298353 20 C 6.054593 6.296568 5.451286 6.006872 7.341026 21 H 5.794054 6.196467 5.476115 6.148010 7.272027 22 H 7.381497 7.867238 7.227626 7.873695 8.907826 23 H 8.448069 8.637837 7.839569 8.242537 9.568470 24 H 8.193251 7.974049 6.940101 7.028010 8.776523 25 H 6.803892 6.338121 5.097191 5.026565 7.117605 26 O 5.164251 5.170529 4.219807 4.686871 6.159103 27 H 6.089395 6.129257 5.171083 5.586832 7.111897 28 H 6.194185 5.786349 4.511378 4.543234 6.641629 11 12 13 14 15 11 H 0.000000 12 H 2.476573 0.000000 13 H 4.277629 2.457896 0.000000 14 O 6.046766 5.721003 3.969231 0.000000 15 C 6.866398 5.352253 2.981518 3.210370 0.000000 16 C 7.634029 6.354442 4.144262 3.318670 1.397929 17 C 8.400375 6.990733 4.951453 4.612700 2.420879 18 C 8.483275 6.766657 4.866661 5.566154 2.800892 19 C 7.807822 5.842478 3.927775 5.503330 2.419002 20 C 6.970033 5.057673 2.837332 4.471087 1.393634 21 H 6.656646 4.556053 2.420996 4.872173 2.147656 22 H 8.134948 5.988215 4.347286 6.478179 3.396589 23 H 9.261807 7.525292 5.798008 6.571928 3.884265 24 H 9.128084 7.883348 5.925827 5.090478 3.399461 25 H 7.845213 6.862980 4.701355 2.778377 2.152062 26 O 6.151126 4.665142 2.415553 3.448178 2.474559 27 H 7.052234 5.432504 3.191214 4.142109 2.748720 28 H 7.267428 6.166652 3.836078 2.403299 2.139323 16 17 18 19 20 16 C 0.000000 17 C 1.389866 0.000000 18 C 2.412614 1.393361 0.000000 19 C 2.777525 2.405097 1.390440 0.000000 20 C 2.405301 2.779995 2.414352 1.393331 0.000000 21 H 3.388422 3.862334 3.392305 2.147144 1.082365 22 H 3.861113 3.389748 2.149345 1.083618 2.146309 23 H 3.394851 2.152740 1.083373 2.150629 3.397054 24 H 2.144362 1.083548 2.151800 3.389144 3.863522 25 H 1.083810 2.144871 3.392577 3.861310 3.388683 26 O 3.755264 4.890917 5.087194 4.231510 2.840934 27 H 3.996246 5.044637 5.158621 4.264450 2.950081 28 H 2.727481 4.060583 4.772247 4.459669 3.291428 21 22 23 24 25 21 H 0.000000 22 H 2.465723 0.000000 23 H 4.287392 2.480139 0.000000 24 H 4.945861 4.288472 2.482043 0.000000 25 H 4.286040 4.944895 4.287109 2.464280 0.000000 26 O 2.471545 4.849064 6.142332 5.852168 4.103553 27 H 2.525385 4.812880 6.179624 6.010066 4.394819 28 H 3.583621 5.374225 5.832704 4.777680 2.604137 26 27 28 26 O 0.000000 27 H 0.965269 0.000000 28 H 2.067030 2.244737 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 0.629641 1.011123 -1.127609 2 6 0 -0.564613 1.328464 -0.203393 3 6 0 -1.673265 0.357741 0.019096 4 6 0 -1.586949 -0.997767 -0.319719 5 6 0 -2.643445 -1.857590 -0.042266 6 6 0 -3.801924 -1.372970 0.557359 7 6 0 -3.901310 -0.022513 0.889795 8 6 0 -2.842586 0.833742 0.629109 9 1 0 -2.905719 1.882023 0.890035 10 1 0 -4.803504 0.358095 1.352919 11 1 0 -4.626701 -2.044353 0.764573 12 1 0 -2.562952 -2.906847 -0.298655 13 1 0 -0.699095 -1.383736 -0.796070 14 8 0 -0.558899 2.411175 0.358827 15 6 0 1.734430 0.283019 -0.360941 16 6 0 2.399001 0.940688 0.678301 17 6 0 3.415055 0.304266 1.381386 18 6 0 3.786835 -0.997289 1.050951 19 6 0 3.135011 -1.653542 0.012789 20 6 0 2.112477 -1.017786 -0.688359 21 1 0 1.613168 -1.535358 -1.497261 22 1 0 3.420178 -2.663849 -0.255886 23 1 0 4.581149 -1.492471 1.596440 24 1 0 3.920945 0.826734 2.184617 25 1 0 2.120086 1.955443 0.937380 26 8 0 0.170838 0.313319 -2.278675 27 1 0 0.849958 0.375162 -2.961841 28 1 0 1.006839 1.995672 -1.416466 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9777318 0.3334497 0.3074536 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1008.5594927180 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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= 504 RedAO= T EigKep= 1.02D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632224/Gau-9355.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= 13738800. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 169. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1816 485. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 169. Iteration 1 A^-1*A deviation from orthogonality is 4.43D-15 for 1250 1230. Error on total polarization charges = 0.01778 SCF Done: E(RB3LYP) = -691.368187363 A.U. after 1 cycles NFock= 1 Conv=0.24D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 504 NBasis= 504 NAE= 56 NBE= 56 NFC= 0 NFV= 0 NROrb= 504 NOA= 56 NOB= 56 NVA= 448 NVB= 448 **** Warning!!: The largest alpha MO coefficient is 0.16283158D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 29 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=1111111111111111111111111111 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.88D-14 1.15D-09 XBig12= 2.38D+02 6.89D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.88D-14 1.15D-09 XBig12= 4.99D+01 7.96D-01. 84 vectors produced by pass 2 Test12= 2.88D-14 1.15D-09 XBig12= 6.01D-01 7.86D-02. 84 vectors produced by pass 3 Test12= 2.88D-14 1.15D-09 XBig12= 2.32D-03 3.80D-03. 84 vectors produced by pass 4 Test12= 2.88D-14 1.15D-09 XBig12= 6.10D-06 1.68D-04. 82 vectors produced by pass 5 Test12= 2.88D-14 1.15D-09 XBig12= 1.01D-08 6.10D-06. 31 vectors produced by pass 6 Test12= 2.88D-14 1.15D-09 XBig12= 1.42D-11 2.54D-07. 3 vectors produced by pass 7 Test12= 2.88D-14 1.15D-09 XBig12= 2.15D-14 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 536 with 87 vectors. Isotropic polarizability for W= 0.000000 229.19 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.14572 -19.12986 -10.27877 -10.24814 -10.19692 Alpha occ. eigenvalues -- -10.19509 -10.19031 -10.19004 -10.18873 -10.18531 Alpha occ. eigenvalues -- -10.18513 -10.18168 -10.18156 -10.18111 -10.18096 Alpha occ. eigenvalues -- -10.17975 -1.06654 -1.04622 -0.87526 -0.87047 Alpha occ. eigenvalues -- -0.78991 -0.77336 -0.76323 -0.75729 -0.71448 Alpha occ. eigenvalues -- -0.64612 -0.62212 -0.61749 -0.60435 -0.56729 Alpha occ. eigenvalues -- -0.54246 -0.53451 -0.51210 -0.49066 -0.47780 Alpha occ. eigenvalues -- -0.46826 -0.46123 -0.44905 -0.44513 -0.44138 Alpha occ. eigenvalues -- -0.43466 -0.43036 -0.41107 -0.38654 -0.37889 Alpha occ. eigenvalues -- -0.37504 -0.36948 -0.36320 -0.35537 -0.35124 Alpha occ. eigenvalues -- -0.31107 -0.27974 -0.27295 -0.27004 -0.26627 Alpha occ. eigenvalues -- -0.25546 Alpha virt. eigenvalues -- -0.07941 -0.02839 -0.02283 -0.02164 -0.00318 Alpha virt. eigenvalues -- 0.01062 0.01135 0.01749 0.01925 0.03296 Alpha virt. eigenvalues -- 0.03345 0.04150 0.04389 0.04541 0.05479 Alpha virt. eigenvalues -- 0.05872 0.06330 0.07088 0.07257 0.07635 Alpha virt. eigenvalues -- 0.08711 0.08818 0.09303 0.10462 0.10634 Alpha virt. eigenvalues -- 0.11166 0.11857 0.12231 0.12478 0.12866 Alpha virt. eigenvalues -- 0.13125 0.13595 0.13938 0.14064 0.14395 Alpha virt. eigenvalues -- 0.14721 0.15473 0.15849 0.16413 0.16702 Alpha virt. eigenvalues -- 0.17338 0.17519 0.17745 0.17928 0.18194 Alpha virt. eigenvalues -- 0.18522 0.19003 0.19710 0.19746 0.19908 Alpha virt. eigenvalues -- 0.20246 0.20429 0.20689 0.21254 0.21903 Alpha virt. eigenvalues -- 0.22289 0.22553 0.22614 0.22680 0.23049 Alpha virt. eigenvalues -- 0.23554 0.23858 0.24180 0.24451 0.24637 Alpha virt. eigenvalues -- 0.25158 0.26018 0.26336 0.26708 0.27047 Alpha virt. eigenvalues -- 0.27406 0.27723 0.28466 0.28686 0.29201 Alpha virt. eigenvalues -- 0.29697 0.30384 0.30965 0.31271 0.31837 Alpha virt. eigenvalues -- 0.32370 0.32786 0.33287 0.33650 0.34022 Alpha virt. eigenvalues -- 0.34734 0.35465 0.36137 0.37268 0.38503 Alpha virt. eigenvalues -- 0.39292 0.40072 0.42481 0.43330 0.43803 Alpha virt. eigenvalues -- 0.44142 0.45781 0.47797 0.48552 0.49354 Alpha virt. eigenvalues -- 0.49530 0.50668 0.50699 0.51021 0.51206 Alpha virt. eigenvalues -- 0.52012 0.52217 0.53146 0.53303 0.53386 Alpha virt. eigenvalues -- 0.54238 0.54325 0.55387 0.55939 0.56944 Alpha virt. eigenvalues -- 0.57343 0.59179 0.59389 0.59814 0.60349 Alpha virt. eigenvalues -- 0.61195 0.62198 0.62655 0.63207 0.63407 Alpha virt. eigenvalues -- 0.64036 0.64247 0.64583 0.65235 0.65538 Alpha virt. eigenvalues -- 0.66232 0.67046 0.67151 0.67406 0.68431 Alpha virt. eigenvalues -- 0.69490 0.69594 0.70407 0.70909 0.71294 Alpha virt. eigenvalues -- 0.72083 0.72992 0.73642 0.74207 0.74883 Alpha virt. eigenvalues -- 0.75740 0.75961 0.76868 0.77178 0.78325 Alpha virt. eigenvalues -- 0.79277 0.79397 0.80229 0.80382 0.80603 Alpha virt. eigenvalues -- 0.81061 0.81293 0.81654 0.82305 0.82601 Alpha virt. eigenvalues -- 0.83627 0.83814 0.84085 0.85038 0.85455 Alpha virt. eigenvalues -- 0.86646 0.87771 0.88415 0.89603 0.91730 Alpha virt. eigenvalues -- 0.92939 0.94027 0.94795 0.98761 0.99585 Alpha virt. eigenvalues -- 1.01182 1.02330 1.02924 1.04089 1.05188 Alpha virt. eigenvalues -- 1.07508 1.08290 1.09853 1.10783 1.11163 Alpha virt. eigenvalues -- 1.13312 1.13866 1.14654 1.16272 1.16720 Alpha virt. eigenvalues -- 1.17821 1.18470 1.19318 1.20916 1.21173 Alpha virt. eigenvalues -- 1.22001 1.23179 1.23683 1.25344 1.26115 Alpha virt. eigenvalues -- 1.27108 1.27847 1.29243 1.29882 1.30849 Alpha virt. eigenvalues -- 1.31610 1.31890 1.32658 1.33272 1.33711 Alpha virt. eigenvalues -- 1.34355 1.35169 1.35392 1.36217 1.36803 Alpha virt. eigenvalues -- 1.37339 1.40667 1.41595 1.42130 1.43522 Alpha virt. eigenvalues -- 1.46516 1.47489 1.48056 1.49208 1.50222 Alpha virt. eigenvalues -- 1.50601 1.52267 1.54513 1.54691 1.56083 Alpha virt. eigenvalues -- 1.57015 1.57185 1.58956 1.60382 1.61211 Alpha virt. eigenvalues -- 1.63283 1.64096 1.66018 1.67027 1.68683 Alpha virt. eigenvalues -- 1.70724 1.71110 1.72310 1.74538 1.75610 Alpha virt. eigenvalues -- 1.77576 1.77918 1.79788 1.80543 1.82273 Alpha virt. eigenvalues -- 1.85820 1.86797 1.91548 1.92596 1.93742 Alpha virt. eigenvalues -- 1.96479 2.00171 2.00374 2.00927 2.02032 Alpha virt. eigenvalues -- 2.09857 2.11534 2.12444 2.13323 2.16060 Alpha virt. eigenvalues -- 2.20182 2.22460 2.23324 2.24324 2.32740 Alpha virt. eigenvalues -- 2.33939 2.34157 2.35220 2.35425 2.40616 Alpha virt. eigenvalues -- 2.40877 2.44415 2.46066 2.54973 2.59715 Alpha virt. eigenvalues -- 2.60789 2.61341 2.62171 2.64263 2.65646 Alpha virt. eigenvalues -- 2.66195 2.66722 2.67010 2.68287 2.70537 Alpha virt. eigenvalues -- 2.73539 2.73891 2.74984 2.75836 2.76601 Alpha virt. eigenvalues -- 2.77727 2.78674 2.82174 2.83022 2.83616 Alpha virt. eigenvalues -- 2.84191 2.84701 2.85444 2.87668 2.88103 Alpha virt. eigenvalues -- 2.90456 2.92906 2.94242 2.95088 2.97814 Alpha virt. eigenvalues -- 2.98648 3.01839 3.03828 3.04044 3.07379 Alpha virt. eigenvalues -- 3.09044 3.10142 3.11004 3.11560 3.12061 Alpha virt. eigenvalues -- 3.13905 3.15332 3.16400 3.18026 3.18993 Alpha virt. eigenvalues -- 3.20033 3.22212 3.23013 3.25876 3.28431 Alpha virt. eigenvalues -- 3.28656 3.29366 3.30150 3.30306 3.31437 Alpha virt. eigenvalues -- 3.31867 3.32917 3.33652 3.33981 3.36417 Alpha virt. eigenvalues -- 3.39446 3.39906 3.41219 3.42335 3.43434 Alpha virt. eigenvalues -- 3.44413 3.45758 3.46705 3.47670 3.48649 Alpha virt. eigenvalues -- 3.50153 3.50458 3.52945 3.54570 3.55067 Alpha virt. eigenvalues -- 3.56618 3.57180 3.57908 3.58752 3.59530 Alpha virt. eigenvalues -- 3.59993 3.61357 3.61515 3.62669 3.63502 Alpha virt. eigenvalues -- 3.64738 3.66306 3.66974 3.67209 3.68373 Alpha virt. eigenvalues -- 3.69410 3.72722 3.74285 3.75096 3.75468 Alpha virt. eigenvalues -- 3.75685 3.76074 3.76933 3.78640 3.79398 Alpha virt. eigenvalues -- 3.81468 3.85329 3.86538 3.87181 3.89499 Alpha virt. eigenvalues -- 3.90144 3.90832 3.91556 3.93108 3.94130 Alpha virt. eigenvalues -- 3.94401 3.95182 3.96883 3.97372 4.00504 Alpha virt. eigenvalues -- 4.03722 4.06430 4.09392 4.10326 4.12695 Alpha virt. eigenvalues -- 4.16464 4.17687 4.27284 4.33651 4.53113 Alpha virt. eigenvalues -- 4.53724 4.55713 4.58257 4.64819 4.65892 Alpha virt. eigenvalues -- 4.82406 4.83055 4.85882 4.91159 5.11920 Alpha virt. eigenvalues -- 5.18482 5.29161 5.29421 5.41922 5.50606 Alpha virt. eigenvalues -- 5.83897 6.05111 6.82447 6.87746 6.92606 Alpha virt. eigenvalues -- 7.00893 7.05120 7.09950 7.17156 7.25267 Alpha virt. eigenvalues -- 7.28381 7.37191 23.66795 23.68186 23.90413 Alpha virt. eigenvalues -- 23.97324 24.00131 24.00514 24.05237 24.07682 Alpha virt. eigenvalues -- 24.09484 24.10576 24.13226 24.13868 24.18860 Alpha virt. eigenvalues -- 24.20184 50.01507 50.04921 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.481914 -0.847195 -0.052605 -0.257671 -0.001714 0.024691 2 C -0.847195 7.123214 -1.332501 0.193900 0.181049 -0.046014 3 C -0.052605 -1.332501 8.664805 0.205588 0.183262 -0.801216 4 C -0.257671 0.193900 0.205588 8.415698 -1.505781 0.290225 5 C -0.001714 0.181049 0.183262 -1.505781 8.481742 -0.141553 6 C 0.024691 -0.046014 -0.801216 0.290225 -0.141553 5.530771 7 C -0.069521 -0.032075 0.300945 -0.424243 0.713082 0.058991 8 C 0.162477 0.022309 -1.996700 -0.955668 -1.586488 0.814083 9 H 0.006149 -0.004824 -0.146392 -0.001007 -0.014088 0.035981 10 H 0.000257 0.003309 0.014280 -0.008035 0.021320 -0.078293 11 H 0.000033 0.000866 -0.001717 0.022399 -0.071567 0.449580 12 H 0.000880 -0.002153 0.042364 -0.043537 0.409442 -0.085774 13 H 0.024209 0.017415 -0.106162 0.400120 -0.005856 0.015975 14 O -0.041996 0.457158 -0.021386 -0.051384 -0.026646 -0.004498 15 C -1.954640 0.265718 0.112792 0.303916 -0.049495 -0.036577 16 C -0.036336 -0.069935 0.096355 0.152112 0.044548 -0.000792 17 C -0.490367 0.097925 -0.052600 0.054931 -0.008386 -0.001086 18 C 0.055595 0.044294 -0.019194 0.022021 0.007489 0.000623 19 C -0.643235 -0.253671 0.182277 -0.030835 -0.243722 0.002191 20 C 0.961332 0.174509 -0.138195 -0.253966 0.150912 0.014172 21 H -0.008109 -0.012294 0.010710 -0.006556 -0.004690 0.000138 22 H 0.002087 0.000933 -0.000276 -0.000072 -0.000336 0.000014 23 H 0.001952 -0.000454 0.000082 -0.000070 -0.000067 -0.000002 24 H 0.003167 -0.001342 0.000760 -0.000460 -0.000090 0.000004 25 H -0.015775 0.011099 -0.000352 0.000995 -0.000755 0.000003 26 O 0.151888 -0.091270 0.064902 -0.038781 -0.017632 0.000149 27 H 0.014067 -0.000297 -0.012870 0.011034 -0.006670 0.000244 28 H 0.455673 -0.137088 0.013202 -0.004895 0.001244 -0.000233 7 8 9 10 11 12 1 C -0.069521 0.162477 0.006149 0.000257 0.000033 0.000880 2 C -0.032075 0.022309 -0.004824 0.003309 0.000866 -0.002153 3 C 0.300945 -1.996700 -0.146392 0.014280 -0.001717 0.042364 4 C -0.424243 -0.955668 -0.001007 -0.008035 0.022399 -0.043537 5 C 0.713082 -1.586488 -0.014088 0.021320 -0.071567 0.409442 6 C 0.058991 0.814083 0.035981 -0.078293 0.449580 -0.085774 7 C 5.907280 -0.542596 -0.051990 0.444928 -0.080433 0.017773 8 C -0.542596 9.723987 0.515133 -0.053666 0.023714 0.004577 9 H -0.051990 0.515133 0.533969 -0.005341 -0.000327 0.000086 10 H 0.444928 -0.053666 -0.005341 0.555610 -0.005008 -0.000342 11 H -0.080433 0.023714 -0.000327 -0.005008 0.554154 -0.005015 12 H 0.017773 0.004577 0.000086 -0.000342 -0.005015 0.555933 13 H -0.000106 0.004887 -0.000303 0.000097 -0.000378 -0.005030 14 O 0.020890 -0.049176 0.009581 0.000130 0.000001 0.000039 15 C 0.045865 -0.253564 -0.001612 -0.000130 -0.000023 -0.001150 16 C -0.041402 -0.236576 -0.000217 0.000074 -0.000029 -0.000147 17 C -0.006218 -0.052621 -0.000133 0.000011 -0.000008 -0.000034 18 C -0.000216 -0.005449 0.000003 0.000000 0.000003 0.000084 19 C -0.014216 0.046430 -0.000059 -0.000001 0.000003 0.000633 20 C 0.019585 0.309171 0.000311 -0.000060 0.000070 0.001069 21 H -0.000040 0.000125 -0.000000 -0.000000 0.000000 -0.000003 22 H -0.000000 0.000037 -0.000000 0.000000 0.000000 0.000000 23 H -0.000003 -0.000021 0.000000 -0.000000 -0.000000 -0.000000 24 H -0.000012 0.000006 -0.000000 0.000000 0.000000 -0.000000 25 H 0.000116 -0.000893 -0.000004 0.000000 -0.000000 0.000000 26 O -0.000135 0.021022 -0.000107 -0.000010 0.000010 0.000002 27 H -0.000984 -0.005314 -0.000004 0.000000 -0.000000 0.000006 28 H 0.000777 0.002178 -0.000027 -0.000001 0.000000 -0.000001 13 14 15 16 17 18 1 C 0.024209 -0.041996 -1.954640 -0.036336 -0.490367 0.055595 2 C 0.017415 0.457158 0.265718 -0.069935 0.097925 0.044294 3 C -0.106162 -0.021386 0.112792 0.096355 -0.052600 -0.019194 4 C 0.400120 -0.051384 0.303916 0.152112 0.054931 0.022021 5 C -0.005856 -0.026646 -0.049495 0.044548 -0.008386 0.007489 6 C 0.015975 -0.004498 -0.036577 -0.000792 -0.001086 0.000623 7 C -0.000106 0.020890 0.045865 -0.041402 -0.006218 -0.000216 8 C 0.004887 -0.049176 -0.253564 -0.236576 -0.052621 -0.005449 9 H -0.000303 0.009581 -0.001612 -0.000217 -0.000133 0.000003 10 H 0.000097 0.000130 -0.000130 0.000074 0.000011 0.000000 11 H -0.000378 0.000001 -0.000023 -0.000029 -0.000008 0.000003 12 H -0.005030 0.000039 -0.001150 -0.000147 -0.000034 0.000084 13 H 0.557131 0.000048 0.002272 0.004900 -0.000113 -0.002212 14 O 0.000048 8.215409 -0.026424 -0.021006 0.025929 -0.002963 15 C 0.002272 -0.026424 9.427493 -0.900826 0.561742 -0.814640 16 C 0.004900 -0.021006 -0.900826 9.665310 -0.221870 0.455497 17 C -0.000113 0.025929 0.561742 -0.221870 6.312530 0.010429 18 C -0.002212 -0.002963 -0.814640 0.455497 0.010429 5.566750 19 C -0.017444 0.010625 0.531384 -0.717103 0.969508 0.107028 20 C -0.004525 -0.022373 -1.680186 -2.193130 -1.287316 0.341783 21 H 0.001940 0.000045 -0.125824 0.003528 -0.007147 0.030204 22 H -0.000012 -0.000006 0.023984 -0.011681 0.027299 -0.082217 23 H 0.000001 0.000001 -0.008570 0.037759 -0.089683 0.460586 24 H 0.000001 -0.000005 0.015632 -0.066670 0.456188 -0.079899 25 H -0.000027 0.000751 -0.086126 0.464735 -0.071813 0.026754 26 O -0.012406 0.001222 -0.097508 0.135487 0.016315 0.002513 27 H -0.001243 -0.000738 0.030807 0.033097 0.000674 0.000994 28 H -0.000066 0.000663 0.021048 -0.112789 0.002240 -0.004553 19 20 21 22 23 24 1 C -0.643235 0.961332 -0.008109 0.002087 0.001952 0.003167 2 C -0.253671 0.174509 -0.012294 0.000933 -0.000454 -0.001342 3 C 0.182277 -0.138195 0.010710 -0.000276 0.000082 0.000760 4 C -0.030835 -0.253966 -0.006556 -0.000072 -0.000070 -0.000460 5 C -0.243722 0.150912 -0.004690 -0.000336 -0.000067 -0.000090 6 C 0.002191 0.014172 0.000138 0.000014 -0.000002 0.000004 7 C -0.014216 0.019585 -0.000040 -0.000000 -0.000003 -0.000012 8 C 0.046430 0.309171 0.000125 0.000037 -0.000021 0.000006 9 H -0.000059 0.000311 -0.000000 -0.000000 0.000000 -0.000000 10 H -0.000001 -0.000060 -0.000000 0.000000 -0.000000 0.000000 11 H 0.000003 0.000070 0.000000 0.000000 -0.000000 0.000000 12 H 0.000633 0.001069 -0.000003 0.000000 -0.000000 -0.000000 13 H -0.017444 -0.004525 0.001940 -0.000012 0.000001 0.000001 14 O 0.010625 -0.022373 0.000045 -0.000006 0.000001 -0.000005 15 C 0.531384 -1.680186 -0.125824 0.023984 -0.008570 0.015632 16 C -0.717103 -2.193130 0.003528 -0.011681 0.037759 -0.066670 17 C 0.969508 -1.287316 -0.007147 0.027299 -0.089683 0.456188 18 C 0.107028 0.341783 0.030204 -0.082217 0.460586 -0.079899 19 C 8.498177 -2.658676 -0.035070 0.458501 -0.087429 0.028633 20 C -2.658676 12.081783 0.493772 -0.075578 0.028462 -0.013742 21 H -0.035070 0.493772 0.533257 -0.005044 -0.000366 0.000083 22 H 0.458501 -0.075578 -0.005044 0.561496 -0.005165 -0.000362 23 H -0.087429 0.028462 -0.000366 -0.005165 0.562384 -0.005008 24 H 0.028633 -0.013742 0.000083 -0.000362 -0.005008 0.561100 25 H -0.005972 0.020310 -0.000314 0.000085 -0.000351 -0.005172 26 O 0.173717 -0.199514 0.009606 0.000011 -0.000012 0.000027 27 H 0.012098 -0.047310 -0.001093 0.000025 -0.000000 -0.000001 28 H 0.026841 0.062377 0.000040 0.000018 -0.000002 -0.000005 25 26 27 28 1 C -0.015775 0.151888 0.014067 0.455673 2 C 0.011099 -0.091270 -0.000297 -0.137088 3 C -0.000352 0.064902 -0.012870 0.013202 4 C 0.000995 -0.038781 0.011034 -0.004895 5 C -0.000755 -0.017632 -0.006670 0.001244 6 C 0.000003 0.000149 0.000244 -0.000233 7 C 0.000116 -0.000135 -0.000984 0.000777 8 C -0.000893 0.021022 -0.005314 0.002178 9 H -0.000004 -0.000107 -0.000004 -0.000027 10 H 0.000000 -0.000010 0.000000 -0.000001 11 H -0.000000 0.000010 -0.000000 0.000000 12 H 0.000000 0.000002 0.000006 -0.000001 13 H -0.000027 -0.012406 -0.001243 -0.000066 14 O 0.000751 0.001222 -0.000738 0.000663 15 C -0.086126 -0.097508 0.030807 0.021048 16 C 0.464735 0.135487 0.033097 -0.112789 17 C -0.071813 0.016315 0.000674 0.002240 18 C 0.026754 0.002513 0.000994 -0.004553 19 C -0.005972 0.173717 0.012098 0.026841 20 C 0.020310 -0.199514 -0.047310 0.062377 21 H -0.000314 0.009606 -0.001093 0.000040 22 H 0.000085 0.000011 0.000025 0.000018 23 H -0.000351 -0.000012 -0.000000 -0.000002 24 H -0.005172 0.000027 -0.000001 -0.000005 25 H 0.539053 0.000163 0.000109 0.002000 26 O 0.000163 8.153457 0.222276 -0.035725 27 H 0.000109 0.222276 0.444630 -0.008905 28 H 0.002000 -0.035725 -0.008905 0.569369 Mulliken charges: 1 1 C 0.072793 2 C 0.237413 3 C 0.789840 4 C -0.489981 5 C -0.508553 6 C -0.041796 7 C -0.266042 8 C 0.088596 9 H 0.125225 10 H 0.110869 11 H 0.113672 12 H 0.110300 13 H 0.126888 14 O -0.473890 15 C 0.694641 16 C -0.462894 17 C -0.246325 18 C -0.121308 19 C -0.340614 20 C -0.085046 21 H 0.123102 22 H 0.106260 23 H 0.105974 24 H 0.107168 25 H 0.121381 26 O -0.459666 27 H 0.315370 28 H 0.146621 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.219415 2 C 0.237413 3 C 0.789840 4 C -0.363093 5 C -0.398253 6 C 0.071876 7 C -0.155173 8 C 0.213821 14 O -0.473890 15 C 0.694641 16 C -0.341513 17 C -0.139157 18 C -0.015334 19 C -0.234354 20 C 0.038056 26 O -0.144296 APT charges: 1 1 C 0.468156 2 C 1.360633 3 C -0.409564 4 C 0.037982 5 C -0.123505 6 C 0.047167 7 C -0.131963 8 C 0.041882 9 H 0.088900 10 H 0.043257 11 H 0.048301 12 H 0.044659 13 H 0.104347 14 O -1.034649 15 C -0.025734 16 C -0.093626 17 C -0.019905 18 C -0.059569 19 C -0.013638 20 C -0.122742 21 H 0.080294 22 H 0.038272 23 H 0.043260 24 H 0.039302 25 H 0.068062 26 O -0.794846 27 H 0.333178 28 H -0.057909 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.410246 2 C 1.360633 3 C -0.409564 4 C 0.142329 5 C -0.078846 6 C 0.095467 7 C -0.088706 8 C 0.130782 14 O -1.034649 15 C -0.025734 16 C -0.025564 17 C 0.019397 18 C -0.016309 19 C 0.024633 20 C -0.042448 26 O -0.461668 Electronic spatial extent (au): = 3797.7325 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9410 Y= -3.0638 Z= -1.2609 Tot= 3.4442 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.6343 YY= -93.2201 ZZ= -89.9839 XY= 2.9358 XZ= -4.1924 YZ= -0.7586 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.9784 YY= -5.6073 ZZ= -2.3711 XY= 2.9358 XZ= -4.1924 YZ= -0.7586 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.7466 YYY= -29.9557 ZZZ= -28.8994 XYY= 2.8914 XXY= -16.6225 XXZ= 33.8424 XZZ= 23.8821 YZZ= 10.1708 YYZ= -12.5505 XYZ= -0.2859 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3458.7354 YYYY= -974.2532 ZZZZ= -535.7146 XXXY= -10.6493 XXXZ= -11.6578 YYYX= 20.5957 YYYZ= -1.1860 ZZZX= -31.3585 ZZZY= -2.5173 XXYY= -687.9955 XXZZ= -681.2553 YYZZ= -255.8207 XXYZ= -2.3189 YYXZ= -3.8075 ZZXY= 5.2652 N-N= 1.008559492718D+03 E-N=-3.627981301542D+03 KE= 6.885135413572D+02 Exact polarizability: 257.804 2.009 250.510 3.281 19.198 179.254 Approx polarizability: 280.353 1.549 311.278 4.312 30.308 215.064 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 --- -4.4514 -3.4280 0.0006 0.0007 0.0007 4.5857 Low frequencies --- 18.6519 27.2018 55.0802 Diagonal vibrational polarizability: 62.3149123 96.3600195 154.7266590 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 -- 18.3506 27.0562 55.0688 Red. masses -- 5.4890 3.7468 4.3294 Frc consts -- 0.0011 0.0016 0.0077 IR Inten -- 1.6705 0.0677 2.0463 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.06 -0.01 0.00 0.01 -0.01 -0.09 -0.02 2 6 0.01 -0.07 0.11 -0.00 0.03 0.01 0.00 -0.05 -0.01 3 6 -0.04 -0.03 0.03 0.01 0.02 0.02 -0.03 -0.01 -0.00 4 6 -0.04 -0.04 0.09 0.09 -0.01 0.18 -0.12 0.00 -0.08 5 6 -0.09 -0.00 0.01 0.10 -0.02 0.19 -0.16 0.05 -0.08 6 6 -0.15 0.05 -0.13 0.02 0.01 0.02 -0.10 0.08 0.00 7 6 -0.14 0.07 -0.19 -0.06 0.04 -0.15 -0.01 0.07 0.09 8 6 -0.09 0.03 -0.11 -0.07 0.05 -0.15 0.03 0.02 0.09 9 1 -0.09 0.04 -0.16 -0.13 0.08 -0.28 0.10 0.01 0.15 10 1 -0.19 0.11 -0.31 -0.12 0.06 -0.28 0.04 0.09 0.16 11 1 -0.19 0.08 -0.19 0.03 -0.00 0.03 -0.13 0.12 -0.00 12 1 -0.09 -0.02 0.07 0.16 -0.05 0.33 -0.24 0.06 -0.15 13 1 -0.00 -0.09 0.20 0.15 -0.04 0.32 -0.16 -0.02 -0.14 14 8 0.06 -0.12 0.20 -0.02 0.04 -0.02 0.05 -0.05 -0.01 15 6 0.04 0.00 0.01 -0.01 -0.01 -0.00 0.01 -0.03 0.01 16 6 0.13 0.06 -0.08 -0.09 -0.08 0.09 -0.12 -0.04 0.10 17 6 0.19 0.10 -0.13 -0.08 -0.10 0.07 -0.07 0.02 0.09 18 6 0.15 0.08 -0.08 0.01 -0.04 -0.05 0.10 0.09 -0.01 19 6 0.06 0.02 0.01 0.09 0.03 -0.14 0.22 0.10 -0.09 20 6 0.00 -0.02 0.06 0.08 0.04 -0.12 0.17 0.04 -0.08 21 1 -0.07 -0.07 0.13 0.13 0.09 -0.18 0.26 0.04 -0.13 22 1 0.03 -0.00 0.05 0.15 0.07 -0.23 0.35 0.16 -0.16 23 1 0.20 0.11 -0.12 0.01 -0.05 -0.07 0.14 0.14 -0.02 24 1 0.26 0.15 -0.21 -0.14 -0.15 0.14 -0.17 0.01 0.16 25 1 0.16 0.08 -0.12 -0.15 -0.12 0.19 -0.25 -0.10 0.17 26 8 -0.05 -0.06 0.09 -0.04 0.01 0.02 0.01 -0.14 0.01 27 1 -0.05 -0.10 0.08 -0.08 0.05 -0.01 -0.03 -0.08 -0.02 28 1 -0.07 -0.03 0.04 0.01 -0.00 0.00 -0.02 -0.09 -0.06 4 5 6 A A A Frequencies -- 97.8132 135.5751 173.9400 Red. masses -- 6.9948 5.1038 5.2801 Frc consts -- 0.0394 0.0553 0.0941 IR Inten -- 5.9676 1.3713 2.3080 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.15 0.04 0.04 0.01 -0.06 -0.07 0.01 2 6 0.10 -0.07 0.03 -0.04 -0.04 -0.07 -0.01 0.09 -0.00 3 6 0.06 -0.03 -0.02 -0.12 0.00 -0.22 -0.07 0.16 -0.10 4 6 0.04 -0.04 0.01 -0.13 -0.02 -0.14 0.04 0.18 -0.14 5 6 0.04 -0.02 0.04 -0.06 -0.03 0.12 0.16 0.06 -0.07 6 6 0.04 0.02 0.03 0.02 -0.02 0.26 0.17 -0.07 0.03 7 6 0.06 0.03 -0.02 -0.02 0.03 0.06 0.03 -0.07 -0.00 8 6 0.07 0.01 -0.04 -0.09 0.04 -0.19 -0.09 0.06 -0.07 9 1 0.09 0.01 -0.06 -0.09 0.06 -0.28 -0.19 0.05 -0.05 10 1 0.06 0.06 -0.04 0.02 0.05 0.12 0.01 -0.17 0.06 11 1 0.03 0.04 0.05 0.10 -0.04 0.51 0.27 -0.16 0.12 12 1 0.02 -0.03 0.09 -0.05 -0.06 0.24 0.27 0.07 -0.08 13 1 0.04 -0.06 0.03 -0.17 -0.03 -0.21 0.05 0.27 -0.18 14 8 0.27 -0.19 0.27 -0.01 -0.13 0.10 0.15 0.03 0.11 15 6 0.02 0.07 -0.16 0.02 0.02 0.04 -0.12 -0.10 0.07 16 6 -0.08 0.08 -0.11 0.03 -0.00 0.04 -0.12 -0.07 0.05 17 6 -0.21 0.06 0.05 0.05 -0.02 0.02 -0.01 0.02 -0.03 18 6 -0.22 0.03 0.14 0.04 -0.01 -0.02 0.08 0.06 -0.07 19 6 -0.09 0.04 0.05 0.02 0.01 -0.01 0.02 -0.01 0.02 20 6 0.03 0.06 -0.10 0.00 0.02 0.02 -0.08 -0.09 0.09 21 1 0.10 0.05 -0.15 -0.01 0.03 0.02 -0.10 -0.14 0.13 22 1 -0.09 0.03 0.11 0.01 0.01 -0.03 0.07 0.00 0.01 23 1 -0.34 0.01 0.28 0.06 -0.02 -0.05 0.19 0.14 -0.16 24 1 -0.30 0.06 0.11 0.06 -0.03 0.01 0.01 0.07 -0.07 25 1 -0.11 0.09 -0.15 0.04 -0.01 0.06 -0.17 -0.08 0.06 26 8 -0.09 -0.03 -0.09 0.18 0.12 -0.08 -0.11 -0.13 0.06 27 1 -0.16 -0.01 -0.15 0.29 0.08 0.03 -0.13 -0.19 0.04 28 1 -0.09 0.03 -0.19 0.05 0.08 0.13 0.04 -0.14 -0.08 7 8 9 A A A Frequencies -- 210.0963 234.7127 262.7524 Red. masses -- 5.2007 3.9580 1.1418 Frc consts -- 0.1353 0.1285 0.0464 IR Inten -- 12.0420 2.6336 197.5645 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.02 0.01 -0.04 0.03 -0.00 -0.01 -0.00 2 6 0.03 -0.04 -0.01 -0.02 0.01 0.04 0.00 -0.01 -0.00 3 6 0.07 -0.05 0.07 -0.07 0.06 0.01 0.01 -0.01 0.01 4 6 0.05 -0.06 0.08 -0.04 0.07 -0.01 0.00 -0.01 0.01 5 6 -0.00 -0.01 0.04 0.01 0.02 -0.01 0.00 -0.00 0.01 6 6 -0.02 0.05 -0.05 0.00 -0.04 0.03 -0.00 0.01 -0.00 7 6 0.02 0.05 -0.02 -0.06 -0.04 0.02 0.00 0.01 -0.00 8 6 0.08 -0.01 0.04 -0.10 0.02 0.00 0.01 0.00 0.00 9 1 0.12 -0.01 0.04 -0.15 0.01 0.01 0.01 0.00 0.00 10 1 0.02 0.09 -0.07 -0.07 -0.08 0.03 0.00 0.01 -0.01 11 1 -0.08 0.09 -0.12 0.04 -0.08 0.06 -0.00 0.01 -0.01 12 1 -0.04 -0.02 0.05 0.05 0.03 -0.02 -0.00 -0.00 0.01 13 1 0.05 -0.09 0.11 -0.03 0.11 -0.03 0.01 -0.01 0.01 14 8 0.04 -0.04 0.00 -0.03 0.04 -0.01 0.01 -0.01 -0.00 15 6 -0.14 -0.16 0.03 0.08 -0.12 -0.11 -0.01 0.00 0.02 16 6 -0.20 -0.09 0.02 0.07 -0.05 -0.14 -0.02 -0.00 0.03 17 6 -0.07 0.08 -0.04 0.01 0.02 0.00 0.01 0.01 -0.01 18 6 0.10 0.13 -0.07 0.01 -0.02 0.16 0.01 0.01 -0.02 19 6 0.04 -0.01 0.05 0.14 -0.05 0.09 -0.03 -0.00 0.01 20 6 -0.09 -0.17 0.10 0.18 -0.11 -0.05 -0.03 0.00 0.02 21 1 -0.08 -0.26 0.14 0.27 -0.17 -0.07 -0.03 0.04 -0.00 22 1 0.14 0.01 0.09 0.20 -0.06 0.16 -0.03 -0.00 0.01 23 1 0.25 0.27 -0.16 -0.07 -0.00 0.29 0.04 0.02 -0.05 24 1 -0.08 0.17 -0.09 -0.07 0.09 0.00 0.03 0.01 -0.02 25 1 -0.31 -0.11 -0.01 0.06 -0.03 -0.24 -0.03 -0.01 0.04 26 8 0.03 0.26 -0.19 -0.13 0.16 -0.04 0.05 -0.05 -0.02 27 1 0.29 -0.04 0.04 -0.31 0.45 -0.18 -0.37 0.85 -0.34 28 1 0.14 -0.00 0.18 0.04 -0.03 0.12 -0.02 -0.02 -0.01 10 11 12 A A A Frequencies -- 264.1094 365.7309 407.0653 Red. masses -- 5.3950 7.4347 3.9633 Frc consts -- 0.2217 0.5859 0.3869 IR Inten -- 10.8642 2.2965 0.4671 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.05 0.02 0.05 -0.11 -0.07 0.01 -0.09 2 6 -0.05 0.01 -0.01 0.10 0.03 -0.10 -0.09 -0.01 -0.10 3 6 -0.13 0.11 0.13 -0.00 -0.01 -0.01 -0.06 0.03 -0.08 4 6 -0.03 0.13 0.13 -0.11 -0.05 0.02 -0.00 0.05 -0.09 5 6 0.03 0.03 0.03 -0.11 -0.08 0.04 0.13 -0.01 0.18 6 6 -0.06 -0.08 -0.06 -0.13 -0.13 0.03 0.01 0.06 -0.11 7 6 -0.15 -0.11 0.03 -0.08 -0.12 -0.01 -0.03 0.06 -0.08 8 6 -0.19 0.00 0.16 -0.05 -0.09 -0.01 0.08 -0.00 0.20 9 1 -0.30 -0.02 0.23 -0.13 -0.10 0.02 0.21 -0.06 0.46 10 1 -0.21 -0.20 -0.00 -0.06 -0.07 -0.02 -0.08 0.05 -0.18 11 1 -0.04 -0.14 -0.19 -0.13 -0.12 0.05 -0.03 0.08 -0.23 12 1 0.15 0.04 -0.00 -0.06 -0.08 0.03 0.22 -0.06 0.41 13 1 0.03 0.22 0.16 -0.14 -0.10 -0.01 -0.04 0.12 -0.21 14 8 0.16 0.01 -0.01 0.36 0.07 -0.18 -0.10 -0.09 0.05 15 6 0.00 0.01 -0.03 0.05 0.12 0.05 -0.00 0.05 0.01 16 6 0.01 0.02 -0.04 0.05 0.01 0.17 0.03 -0.03 0.06 17 6 -0.01 0.00 -0.02 0.09 -0.06 0.10 0.08 -0.05 0.02 18 6 -0.04 -0.01 -0.00 0.11 -0.03 -0.02 0.08 -0.05 0.04 19 6 -0.01 0.00 -0.03 -0.03 0.02 0.05 0.01 -0.01 0.06 20 6 0.02 0.02 -0.04 -0.03 0.10 0.11 0.05 0.05 0.04 21 1 0.03 0.02 -0.05 -0.09 0.12 0.14 0.07 0.04 0.03 22 1 -0.01 -0.00 -0.03 -0.13 0.01 0.00 -0.07 -0.03 0.04 23 1 -0.07 -0.03 0.03 0.17 -0.06 -0.12 0.08 -0.07 0.02 24 1 -0.01 -0.01 -0.02 0.10 -0.12 0.13 0.09 -0.04 0.00 25 1 0.02 0.02 -0.05 0.08 -0.02 0.30 0.05 -0.05 0.16 26 8 0.29 -0.06 -0.16 -0.24 0.14 -0.06 -0.08 -0.01 -0.11 27 1 0.49 -0.07 0.04 -0.31 -0.07 -0.15 -0.05 -0.09 -0.09 28 1 -0.06 -0.00 0.01 0.03 0.04 -0.15 -0.08 0.00 -0.12 13 14 15 A A A Frequencies -- 411.7489 417.6969 458.3334 Red. masses -- 3.2759 3.0725 4.2600 Frc consts -- 0.3272 0.3158 0.5273 IR Inten -- 1.0183 1.0279 4.6051 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.07 -0.02 -0.00 -0.04 -0.11 -0.06 -0.04 2 6 -0.05 -0.01 -0.06 -0.03 -0.01 -0.04 -0.03 -0.13 0.09 3 6 -0.04 0.02 -0.05 -0.03 0.02 -0.04 0.06 -0.06 0.28 4 6 0.09 -0.01 0.17 0.04 -0.00 0.07 0.02 0.04 -0.05 5 6 -0.02 0.04 -0.11 0.01 0.02 -0.03 0.01 0.05 -0.14 6 6 0.00 0.04 -0.07 0.00 0.02 -0.05 0.15 0.02 0.15 7 6 0.07 -0.02 0.18 0.04 -0.00 0.08 -0.04 0.07 -0.10 8 6 -0.06 0.05 -0.10 -0.02 0.02 -0.02 -0.04 0.07 -0.02 9 1 -0.10 0.08 -0.23 -0.02 0.03 -0.05 -0.10 0.13 -0.25 10 1 0.15 -0.08 0.39 0.07 -0.04 0.17 -0.16 0.06 -0.33 11 1 -0.02 0.04 -0.15 -0.02 0.03 -0.11 0.24 -0.04 0.32 12 1 -0.07 0.07 -0.22 0.00 0.02 -0.05 -0.09 0.09 -0.34 13 1 0.22 -0.04 0.43 0.10 -0.01 0.19 -0.04 0.16 -0.25 14 8 -0.05 -0.06 0.04 -0.03 -0.04 0.02 -0.05 -0.06 -0.05 15 6 0.00 0.03 -0.00 0.00 0.02 0.01 0.00 0.06 0.00 16 6 -0.04 -0.05 0.09 0.14 0.06 -0.10 0.04 0.01 0.05 17 6 0.10 -0.00 -0.04 -0.10 -0.09 0.14 0.03 -0.04 0.04 18 6 0.05 -0.03 0.02 0.04 -0.02 0.00 0.05 -0.03 0.01 19 6 -0.05 -0.03 0.09 0.13 0.07 -0.10 -0.00 0.02 0.02 20 6 0.08 0.06 -0.02 -0.13 -0.05 0.16 -0.00 0.06 0.05 21 1 0.15 0.08 -0.08 -0.27 -0.13 0.29 -0.03 0.05 0.07 22 1 -0.17 -0.08 0.15 0.26 0.15 -0.28 -0.06 0.01 -0.02 23 1 0.05 -0.04 0.01 0.06 -0.01 -0.03 0.05 -0.05 -0.02 24 1 0.16 0.03 -0.10 -0.25 -0.17 0.29 0.02 -0.07 0.06 25 1 -0.09 -0.09 0.22 0.32 0.14 -0.22 0.06 0.00 0.12 26 8 -0.05 -0.00 -0.08 -0.03 -0.01 -0.05 -0.04 -0.01 -0.15 27 1 -0.00 -0.09 -0.05 -0.06 0.07 -0.08 0.08 -0.06 -0.04 28 1 -0.06 0.01 -0.08 -0.03 -0.00 -0.04 -0.22 -0.01 -0.01 16 17 18 A A A Frequencies -- 467.8701 508.3937 615.5258 Red. masses -- 4.2628 5.5711 4.4731 Frc consts -- 0.5498 0.8484 0.9985 IR Inten -- 1.8224 16.2158 113.4309 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.12 0.13 -0.09 0.09 -0.14 0.26 -0.02 -0.11 2 6 -0.05 -0.11 -0.03 -0.03 0.26 -0.02 0.15 -0.02 -0.11 3 6 -0.05 -0.02 -0.04 0.13 -0.02 0.05 0.07 0.08 0.04 4 6 0.03 -0.02 -0.01 -0.01 -0.06 0.00 -0.04 0.13 0.08 5 6 0.05 -0.01 0.00 -0.09 -0.01 -0.01 -0.03 0.08 -0.01 6 6 0.04 0.05 -0.05 -0.07 -0.05 0.08 -0.04 -0.08 0.05 7 6 0.03 0.03 0.02 0.01 -0.03 -0.05 -0.02 -0.05 -0.04 8 6 0.01 0.03 0.00 0.07 -0.09 -0.05 -0.01 0.00 0.04 9 1 0.07 0.03 0.02 0.01 -0.08 -0.14 -0.16 -0.00 0.02 10 1 0.04 -0.01 0.06 0.02 0.10 -0.13 -0.06 -0.01 -0.14 11 1 0.02 0.06 -0.07 -0.08 -0.03 0.12 -0.02 -0.11 0.02 12 1 0.03 -0.03 0.05 -0.13 0.00 -0.09 0.06 0.13 -0.16 13 1 0.06 0.01 0.03 -0.08 -0.17 -0.06 -0.08 0.12 0.01 14 8 0.12 -0.07 -0.11 -0.02 0.18 0.17 -0.14 -0.12 0.04 15 6 -0.17 -0.08 0.22 -0.21 -0.05 0.10 0.05 -0.08 0.12 16 6 0.04 0.06 0.01 0.01 -0.06 -0.03 0.00 0.05 0.10 17 6 0.09 0.06 -0.06 0.09 -0.03 -0.07 0.06 0.09 0.03 18 6 -0.16 -0.06 0.10 -0.01 -0.11 0.15 -0.14 0.03 -0.02 19 6 0.04 0.07 -0.11 0.12 0.04 -0.02 -0.01 -0.01 -0.08 20 6 0.01 0.06 -0.03 0.03 0.01 0.04 -0.05 -0.05 -0.01 21 1 0.12 0.19 -0.18 0.20 0.01 -0.06 -0.02 0.10 -0.13 22 1 0.19 0.15 -0.27 0.23 0.13 -0.21 0.20 0.07 -0.15 23 1 -0.28 -0.14 0.19 -0.07 -0.13 0.22 -0.11 0.02 -0.07 24 1 0.30 0.11 -0.22 0.20 0.11 -0.22 0.27 0.06 -0.09 25 1 0.20 0.15 -0.15 0.22 0.02 -0.11 0.04 0.11 -0.07 26 8 -0.04 0.07 0.00 0.03 -0.09 -0.14 -0.06 0.00 -0.02 27 1 0.05 0.08 0.09 0.08 -0.02 -0.09 -0.25 -0.18 -0.22 28 1 -0.02 -0.12 0.25 0.11 -0.02 -0.26 0.41 -0.10 -0.18 19 20 21 A A A Frequencies -- 631.9893 634.1956 652.9017 Red. masses -- 6.4218 6.4211 6.1951 Frc consts -- 1.5112 1.5216 1.5559 IR Inten -- 0.3946 0.0865 57.4547 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.01 -0.01 0.03 -0.00 0.05 0.27 -0.08 2 6 0.00 -0.00 0.01 -0.01 -0.01 -0.01 -0.03 -0.06 -0.23 3 6 0.08 -0.10 -0.06 0.02 -0.04 -0.01 -0.02 -0.03 0.05 4 6 0.27 -0.01 -0.13 0.09 -0.01 -0.04 0.04 0.01 0.06 5 6 0.06 0.33 0.04 0.03 0.10 0.01 0.01 0.04 -0.06 6 6 -0.08 0.10 0.05 -0.01 0.04 0.02 0.06 0.00 0.06 7 6 -0.30 0.02 0.13 -0.10 0.01 0.04 -0.08 0.02 -0.02 8 6 -0.06 -0.30 -0.04 -0.02 -0.09 -0.01 -0.03 0.01 0.08 9 1 0.09 -0.28 -0.09 0.02 -0.07 -0.04 -0.08 0.04 -0.05 10 1 -0.22 0.17 0.16 -0.09 0.05 0.03 -0.19 0.01 -0.22 11 1 0.13 -0.20 -0.09 0.05 -0.06 -0.04 0.07 -0.03 -0.02 12 1 -0.07 0.30 0.12 -0.03 0.09 0.02 -0.08 0.09 -0.25 13 1 0.21 -0.18 -0.12 0.06 -0.05 -0.05 0.01 0.10 -0.06 14 8 0.02 0.00 -0.01 0.02 -0.01 -0.01 0.04 -0.18 -0.07 15 6 0.03 0.02 0.04 -0.03 -0.10 -0.09 -0.14 0.05 -0.07 16 6 -0.03 0.10 0.02 0.14 -0.28 -0.02 -0.10 -0.11 -0.09 17 6 -0.06 -0.01 -0.06 0.20 0.06 0.24 -0.04 -0.08 -0.14 18 6 -0.02 -0.02 -0.04 0.03 0.11 0.09 0.08 -0.09 0.12 19 6 0.03 -0.10 -0.01 -0.15 0.31 0.02 0.08 0.05 0.04 20 6 0.06 0.01 0.06 -0.19 -0.06 -0.23 -0.01 0.03 0.08 21 1 0.02 0.08 0.04 -0.07 -0.21 -0.20 0.16 -0.07 0.04 22 1 0.01 -0.10 -0.03 -0.05 0.31 0.12 0.12 0.11 -0.17 23 1 -0.01 0.07 0.01 -0.01 -0.22 -0.14 0.13 0.00 0.14 24 1 -0.02 -0.08 -0.04 0.09 0.21 0.22 -0.03 0.14 -0.29 25 1 -0.01 0.10 0.04 0.04 -0.28 -0.12 0.06 -0.07 -0.08 26 8 -0.01 0.01 -0.02 0.01 -0.02 0.01 0.06 0.04 0.27 27 1 -0.00 -0.01 -0.01 0.01 -0.02 0.01 -0.21 0.02 0.01 28 1 0.01 -0.04 0.01 -0.01 0.03 0.01 0.02 0.30 -0.06 22 23 24 A A A Frequencies -- 696.6127 710.1872 717.5152 Red. masses -- 1.8731 2.8440 2.1976 Frc consts -- 0.5355 0.8451 0.6666 IR Inten -- 62.1125 59.3270 43.7983 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.00 -0.00 -0.01 -0.01 -0.02 0.01 2 6 -0.02 0.01 -0.01 0.12 -0.10 0.14 0.07 -0.06 0.06 3 6 -0.04 0.02 -0.09 0.04 0.03 -0.01 0.05 0.04 0.00 4 6 0.03 -0.02 0.07 -0.04 0.07 -0.04 -0.03 0.08 -0.01 5 6 -0.06 0.02 -0.13 -0.01 0.06 0.02 -0.01 0.06 0.03 6 6 0.03 -0.01 0.07 -0.06 -0.03 -0.05 -0.07 -0.04 -0.02 7 6 -0.05 0.03 -0.14 0.02 -0.03 -0.01 0.05 -0.04 -0.01 8 6 0.04 -0.02 0.08 0.00 -0.01 -0.06 0.02 -0.02 -0.05 9 1 0.21 -0.10 0.45 0.05 -0.07 0.18 -0.01 -0.04 0.04 10 1 0.05 -0.02 0.11 0.18 -0.05 0.31 0.13 0.00 0.12 11 1 0.23 -0.11 0.54 0.06 -0.10 0.21 -0.02 -0.07 0.07 12 1 0.05 -0.03 0.12 0.21 0.00 0.33 0.15 0.05 0.14 13 1 0.21 -0.11 0.47 0.05 -0.02 0.20 -0.01 0.01 0.08 14 8 0.01 0.00 0.00 -0.04 -0.00 -0.04 -0.03 -0.02 -0.03 15 6 -0.00 -0.01 0.01 0.02 0.06 -0.09 -0.09 -0.00 0.02 16 6 0.01 0.01 -0.00 -0.08 -0.07 0.02 0.01 -0.01 -0.06 17 6 -0.01 -0.00 0.02 0.06 0.01 -0.12 -0.10 -0.08 0.04 18 6 0.01 0.01 -0.01 -0.02 -0.07 0.10 0.08 -0.01 -0.00 19 6 -0.01 -0.01 0.01 0.08 0.10 -0.06 -0.09 0.01 0.10 20 6 0.01 -0.00 -0.01 -0.08 0.02 0.09 0.03 0.08 -0.02 21 1 0.01 0.01 -0.02 -0.19 -0.11 0.24 0.30 0.17 -0.24 22 1 -0.01 -0.01 0.02 -0.02 0.08 -0.08 0.06 0.12 -0.16 23 1 0.01 0.01 -0.02 -0.20 -0.17 0.27 0.41 0.17 -0.33 24 1 -0.01 -0.01 0.03 -0.03 0.04 -0.09 0.09 0.10 -0.19 25 1 0.02 0.01 -0.02 -0.21 -0.16 0.23 0.33 0.13 -0.29 26 8 -0.00 0.00 -0.00 0.01 -0.01 -0.02 0.00 -0.00 -0.00 27 1 0.01 0.01 0.01 0.03 0.01 0.01 0.03 -0.01 0.03 28 1 0.00 -0.01 0.01 -0.12 0.04 -0.01 -0.04 -0.00 0.04 25 26 27 A A A Frequencies -- 726.7558 778.8195 796.4178 Red. masses -- 2.4340 1.9888 3.2227 Frc consts -- 0.7574 0.7108 1.2044 IR Inten -- 36.2632 22.4098 4.9487 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.05 0.07 -0.06 -0.02 0.04 -0.15 0.12 -0.02 2 6 -0.04 -0.00 -0.09 -0.04 -0.01 0.04 -0.13 0.01 -0.11 3 6 0.07 0.07 -0.04 -0.03 0.03 -0.10 0.08 -0.02 0.15 4 6 -0.01 0.10 0.07 0.02 0.01 0.06 -0.04 0.06 -0.05 5 6 -0.03 0.11 0.03 -0.01 0.03 0.01 -0.01 0.06 0.01 6 6 -0.08 -0.08 0.07 -0.00 -0.03 0.07 -0.07 -0.01 -0.07 7 6 0.09 -0.06 -0.06 0.04 -0.01 -0.03 0.06 -0.03 -0.03 8 6 0.10 -0.06 -0.01 0.05 -0.03 0.03 0.02 -0.01 -0.07 9 1 -0.05 -0.05 -0.11 0.01 -0.02 -0.04 0.00 -0.02 -0.06 10 1 0.06 0.13 -0.27 -0.06 0.11 -0.31 0.24 -0.02 0.31 11 1 -0.15 -0.05 -0.11 -0.14 0.04 -0.23 0.10 -0.09 0.35 12 1 0.02 0.18 -0.24 -0.11 0.10 -0.32 0.24 -0.02 0.41 13 1 -0.10 0.03 -0.05 -0.04 0.01 -0.05 0.01 0.01 0.08 14 8 -0.00 -0.05 -0.00 0.01 0.02 -0.01 0.04 -0.05 -0.01 15 6 -0.03 -0.01 0.02 0.11 0.05 -0.10 0.06 0.01 -0.02 16 6 0.03 0.01 -0.05 -0.04 -0.02 0.06 0.02 0.03 0.06 17 6 0.00 -0.00 -0.02 0.01 0.01 0.01 0.05 0.06 0.09 18 6 0.05 0.02 -0.03 -0.08 -0.03 0.06 -0.08 0.03 -0.02 19 6 0.01 0.02 -0.00 0.01 -0.02 -0.01 0.04 -0.13 -0.02 20 6 0.03 0.03 -0.03 -0.04 -0.04 0.03 0.01 -0.12 -0.03 21 1 -0.14 -0.08 0.15 0.01 -0.01 -0.02 0.00 -0.09 -0.06 22 1 -0.29 -0.13 0.26 0.32 0.14 -0.26 0.27 -0.07 -0.01 23 1 -0.23 -0.14 0.24 0.26 0.15 -0.27 0.05 0.12 -0.13 24 1 -0.29 -0.14 0.26 0.31 0.14 -0.26 0.21 0.01 0.02 25 1 -0.15 -0.09 0.15 0.01 0.01 -0.01 -0.03 0.03 0.01 26 8 0.01 0.01 0.02 -0.00 -0.00 -0.01 0.01 0.00 0.05 27 1 0.08 0.10 0.10 0.08 0.04 0.07 0.04 0.06 0.08 28 1 -0.06 -0.05 0.12 -0.21 0.04 0.06 -0.24 0.16 -0.00 28 29 30 A A A Frequencies -- 856.5710 862.6559 870.4781 Red. masses -- 1.2570 1.2499 3.4222 Frc consts -- 0.5434 0.5480 1.5278 IR Inten -- 0.8217 0.3789 0.7389 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.09 0.22 -0.11 2 6 -0.01 0.00 -0.01 0.00 -0.00 0.01 0.12 -0.12 0.19 3 6 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.04 0.02 -0.11 4 6 0.03 -0.01 0.07 -0.00 0.00 -0.01 -0.01 0.02 0.00 5 6 0.02 -0.01 0.06 -0.00 0.00 -0.01 0.01 0.01 0.03 6 6 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.02 -0.02 0.05 7 6 -0.02 0.01 -0.07 0.00 -0.00 0.01 -0.00 -0.00 0.01 8 6 -0.03 0.01 -0.07 0.00 -0.00 0.01 -0.01 0.01 -0.01 9 1 0.19 -0.09 0.41 -0.02 0.01 -0.06 0.07 -0.03 0.19 10 1 0.21 -0.10 0.48 -0.03 0.01 -0.07 -0.07 0.02 -0.14 11 1 0.02 -0.01 0.05 -0.00 0.00 -0.01 -0.12 0.04 -0.30 12 1 -0.17 0.09 -0.41 0.03 -0.01 0.06 -0.08 0.07 -0.25 13 1 -0.20 0.12 -0.45 0.02 -0.02 0.06 0.04 0.00 0.11 14 8 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 -0.06 15 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.11 -0.02 0.07 16 6 -0.01 -0.00 0.01 -0.05 -0.03 0.06 0.02 0.02 0.03 17 6 -0.01 -0.00 0.01 -0.04 -0.02 0.05 0.05 0.05 0.07 18 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 0.06 -0.06 19 6 0.01 0.00 -0.01 0.05 0.02 -0.05 0.04 -0.12 -0.02 20 6 0.01 0.00 -0.01 0.04 0.02 -0.04 0.00 -0.09 -0.03 21 1 -0.05 -0.03 0.05 -0.30 -0.16 0.29 0.19 -0.00 -0.21 22 1 -0.04 -0.02 0.04 -0.34 -0.19 0.34 0.06 -0.17 0.16 23 1 0.00 0.00 -0.00 -0.04 -0.02 0.03 -0.25 -0.06 0.22 24 1 0.05 0.02 -0.05 0.32 0.17 -0.30 -0.05 -0.10 0.23 25 1 0.04 0.02 -0.04 0.35 0.18 -0.34 0.14 0.09 -0.09 26 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.03 -0.01 27 1 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.01 -0.00 28 1 -0.00 -0.00 0.00 -0.02 0.01 0.00 -0.27 0.28 -0.14 31 32 33 A A A Frequencies -- 943.0885 958.2458 994.1473 Red. masses -- 1.4720 1.5109 1.3712 Frc consts -- 0.7714 0.8174 0.7985 IR Inten -- 0.7636 1.2689 0.2642 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.02 0.01 -0.03 0.00 0.00 -0.00 0.00 2 6 0.05 -0.01 0.01 -0.05 0.02 -0.04 -0.00 -0.00 -0.00 3 6 0.01 0.00 -0.00 0.02 -0.02 0.07 0.00 0.00 -0.00 4 6 -0.01 0.00 -0.02 -0.05 0.02 -0.10 0.00 -0.00 -0.02 5 6 0.00 -0.01 0.00 0.01 0.00 0.02 0.01 -0.00 0.02 6 6 0.02 -0.00 0.02 0.04 -0.02 0.09 -0.01 -0.00 -0.00 7 6 -0.02 0.00 0.01 0.00 -0.00 -0.01 -0.01 0.00 -0.02 8 6 -0.02 0.01 -0.01 -0.03 0.01 -0.09 0.01 0.00 0.02 9 1 0.04 -0.01 0.11 0.23 -0.10 0.44 -0.06 0.03 -0.09 10 1 -0.04 -0.02 -0.00 0.03 -0.01 0.03 0.04 -0.02 0.08 11 1 -0.03 0.01 -0.13 -0.21 0.11 -0.49 0.01 -0.01 0.03 12 1 -0.01 -0.00 -0.04 -0.04 0.04 -0.13 -0.05 0.02 -0.10 13 1 0.04 -0.04 0.12 0.22 -0.13 0.53 0.04 -0.02 0.07 14 8 -0.01 -0.01 -0.01 0.01 -0.01 0.01 -0.00 0.00 0.00 15 6 -0.06 -0.02 0.05 0.03 0.00 -0.01 0.00 0.00 -0.00 16 6 0.07 0.04 -0.06 -0.01 -0.01 0.01 0.06 0.03 -0.06 17 6 -0.01 -0.00 0.02 -0.00 -0.00 -0.01 -0.07 -0.04 0.06 18 6 -0.07 -0.03 0.06 0.01 0.00 -0.01 0.01 0.00 -0.01 19 6 0.01 -0.01 -0.01 -0.01 0.01 0.00 0.05 0.03 -0.05 20 6 0.06 0.03 -0.07 -0.01 0.00 0.02 -0.06 -0.03 0.06 21 1 -0.37 -0.20 0.35 0.05 0.05 -0.05 0.34 0.18 -0.32 22 1 -0.03 -0.04 0.05 -0.01 0.02 -0.02 -0.28 -0.15 0.27 23 1 0.38 0.21 -0.36 -0.06 -0.04 0.05 -0.06 -0.03 0.06 24 1 0.07 0.03 -0.04 -0.00 0.00 -0.01 0.36 0.19 -0.35 25 1 -0.36 -0.18 0.34 0.05 0.03 -0.06 -0.32 -0.16 0.30 26 8 0.00 -0.00 0.00 0.00 0.01 0.01 -0.00 0.00 0.00 27 1 0.00 0.03 0.00 -0.02 -0.01 -0.01 0.01 -0.01 0.01 28 1 0.04 0.00 -0.03 0.04 -0.04 0.02 -0.00 -0.00 -0.00 34 35 36 A A A Frequencies -- 996.2830 1009.7627 1014.8389 Red. masses -- 1.3960 1.3644 3.3048 Frc consts -- 0.8164 0.8197 2.0054 IR Inten -- 0.3019 2.9365 10.7059 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.00 -0.03 -0.00 0.01 -0.08 -0.02 0.04 2 6 -0.02 0.00 0.00 0.04 0.01 -0.02 0.10 0.01 -0.06 3 6 -0.01 -0.01 0.01 0.03 0.01 -0.01 0.09 0.05 -0.02 4 6 0.04 -0.01 0.07 0.01 -0.00 -0.00 0.16 -0.07 -0.07 5 6 -0.04 0.02 -0.09 0.00 -0.02 -0.01 -0.02 -0.05 -0.07 6 6 -0.00 -0.01 0.02 -0.00 -0.01 0.01 -0.12 -0.15 0.10 7 6 0.04 -0.02 0.07 -0.03 0.01 0.01 -0.09 0.04 -0.02 8 6 -0.03 0.02 -0.09 -0.00 0.02 0.01 -0.02 0.20 0.07 9 1 0.24 -0.10 0.46 -0.00 0.02 0.01 -0.10 0.24 -0.05 10 1 -0.16 0.10 -0.40 -0.03 -0.01 0.03 0.04 -0.05 0.34 11 1 -0.06 0.02 -0.09 -0.01 -0.02 -0.04 -0.29 -0.09 -0.36 12 1 0.21 -0.09 0.46 0.02 -0.03 0.01 0.16 -0.12 0.26 13 1 -0.14 0.12 -0.37 -0.00 -0.02 -0.01 0.09 -0.09 -0.21 14 8 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.02 -0.02 0.01 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.02 16 6 0.01 0.00 -0.01 0.02 0.02 -0.02 -0.04 0.08 0.04 17 6 -0.02 -0.01 0.01 -0.05 -0.02 0.05 0.02 0.01 -0.01 18 6 0.00 0.00 -0.00 0.07 0.03 -0.06 0.05 -0.05 0.06 19 6 0.01 0.01 -0.01 -0.06 -0.04 0.06 0.02 0.01 -0.01 20 6 -0.01 -0.01 0.01 0.03 0.01 -0.04 -0.06 -0.06 -0.06 21 1 0.07 0.04 -0.06 -0.22 -0.12 0.20 0.06 -0.03 -0.16 22 1 -0.06 -0.03 0.05 0.36 0.19 -0.35 -0.10 -0.06 0.09 23 1 -0.02 -0.01 0.01 -0.36 -0.20 0.37 0.17 0.00 -0.05 24 1 0.08 0.04 -0.08 0.31 0.16 -0.29 -0.10 -0.05 0.11 25 1 -0.07 -0.04 0.07 -0.14 -0.06 0.13 0.08 0.15 -0.06 26 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 27 1 -0.02 -0.02 -0.02 0.04 0.05 0.05 0.15 0.13 0.17 28 1 0.01 0.00 -0.00 -0.01 -0.02 -0.01 -0.06 -0.04 -0.01 37 38 39 A A A Frequencies -- 1016.6213 1017.3500 1028.4801 Red. masses -- 1.8977 3.4786 4.5957 Frc consts -- 1.1556 2.1213 2.8641 IR Inten -- 3.1720 0.1753 53.8628 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.01 0.03 -0.00 -0.01 -0.17 -0.05 0.04 2 6 0.02 0.01 -0.02 -0.01 -0.00 0.02 0.20 0.04 -0.12 3 6 0.02 0.01 0.00 -0.03 -0.01 0.00 0.16 0.09 -0.03 4 6 -0.00 0.00 -0.03 -0.12 0.05 0.09 -0.15 0.09 0.09 5 6 0.03 -0.03 0.06 -0.03 0.02 -0.05 0.03 -0.18 -0.06 6 6 -0.05 0.00 -0.09 0.15 0.09 0.04 0.11 0.06 -0.03 7 6 0.01 -0.01 0.09 -0.01 0.00 -0.07 -0.19 0.09 0.11 8 6 -0.02 0.03 -0.04 0.03 -0.17 -0.01 0.02 -0.13 -0.05 9 1 0.14 -0.04 0.27 -0.08 -0.12 -0.25 0.16 -0.13 0.01 10 1 -0.22 0.10 -0.44 0.16 -0.08 0.33 -0.22 0.12 0.06 11 1 0.21 -0.13 0.49 -0.05 0.20 -0.41 0.16 -0.01 -0.06 12 1 -0.14 0.06 -0.39 0.11 -0.06 0.33 0.17 -0.17 -0.07 13 1 0.08 -0.06 0.17 -0.19 0.13 -0.09 -0.16 0.13 0.05 14 8 -0.01 -0.01 0.00 0.01 0.01 -0.00 -0.04 -0.03 0.01 15 6 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.02 0.03 -0.04 16 6 -0.04 0.12 0.04 -0.05 0.20 0.05 0.00 -0.08 -0.00 17 6 0.00 0.00 -0.01 -0.01 -0.00 -0.01 0.03 0.02 0.02 18 6 0.09 -0.06 0.07 0.15 -0.10 0.10 -0.06 0.03 -0.03 19 6 0.00 0.01 -0.00 -0.00 0.01 0.00 0.03 -0.02 -0.02 20 6 -0.06 -0.06 -0.09 -0.10 -0.09 -0.15 0.01 0.02 0.08 21 1 -0.03 -0.07 -0.11 -0.08 -0.11 -0.16 0.20 0.12 -0.11 22 1 -0.03 -0.01 0.00 -0.03 0.00 -0.01 -0.09 -0.08 0.09 23 1 0.11 -0.06 0.05 0.16 -0.11 0.11 0.00 0.07 -0.10 24 1 -0.02 -0.00 0.02 -0.00 0.02 -0.02 -0.04 -0.03 0.09 25 1 -0.01 0.14 0.01 -0.07 0.19 0.07 0.12 -0.02 -0.11 26 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 0.02 27 1 0.04 0.03 0.05 -0.03 -0.03 -0.04 0.29 0.27 0.34 28 1 -0.00 -0.03 -0.01 0.02 0.00 -0.01 -0.12 -0.09 -0.04 40 41 42 A A A Frequencies -- 1045.8497 1050.7211 1072.3139 Red. masses -- 2.3876 1.9818 3.5970 Frc consts -- 1.5387 1.2891 2.4369 IR Inten -- 25.5917 5.7008 114.0386 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.03 0.06 0.01 -0.01 0.08 0.19 0.25 2 6 -0.01 -0.01 0.00 -0.08 -0.02 0.05 0.00 0.00 -0.05 3 6 -0.00 -0.00 0.00 -0.05 -0.02 0.01 0.03 -0.00 0.01 4 6 -0.01 0.02 0.00 0.01 0.08 0.01 -0.02 -0.00 0.00 5 6 0.02 -0.03 -0.01 0.07 -0.10 -0.05 -0.01 0.01 0.01 6 6 -0.02 -0.02 0.01 -0.11 -0.08 0.03 0.02 0.00 -0.01 7 6 -0.02 0.03 0.01 -0.06 0.10 0.04 -0.02 -0.01 0.01 8 6 0.02 -0.01 -0.01 0.07 -0.04 -0.03 -0.01 0.01 -0.00 9 1 0.10 0.00 -0.06 0.38 0.03 -0.23 -0.00 0.00 0.05 10 1 0.02 0.12 0.03 0.11 0.46 0.09 -0.05 -0.07 -0.00 11 1 -0.03 -0.02 0.01 -0.13 -0.06 0.04 0.05 -0.04 -0.03 12 1 0.10 -0.02 -0.06 0.38 -0.05 -0.20 -0.02 0.01 -0.00 13 1 0.04 0.11 0.03 0.16 0.38 0.05 -0.02 -0.06 0.05 14 8 0.01 -0.00 -0.01 0.02 0.01 -0.01 0.01 -0.03 -0.01 15 6 0.02 -0.01 0.03 -0.01 -0.01 0.01 0.07 0.02 0.08 16 6 0.04 0.04 0.06 -0.01 -0.00 -0.02 0.04 -0.10 -0.01 17 6 -0.05 -0.15 -0.14 0.00 0.03 0.02 -0.07 0.01 -0.06 18 6 -0.08 0.06 -0.05 0.03 -0.02 0.02 0.05 0.04 0.07 19 6 0.00 0.16 0.09 -0.00 -0.03 -0.02 0.02 -0.07 -0.02 20 6 0.02 -0.09 -0.04 -0.00 0.02 -0.00 -0.07 0.02 -0.06 21 1 0.19 -0.36 0.03 -0.09 0.07 0.02 -0.31 0.38 -0.14 22 1 0.27 0.18 0.36 -0.06 -0.03 -0.10 0.04 -0.08 0.00 23 1 -0.09 0.11 -0.03 0.03 -0.02 0.02 0.09 0.35 0.29 24 1 0.14 -0.43 -0.09 -0.04 0.11 0.00 -0.28 0.29 -0.12 25 1 0.28 0.04 0.32 -0.10 -0.02 -0.05 0.10 -0.10 0.04 26 8 -0.02 -0.02 -0.03 0.00 -0.00 -0.01 -0.09 -0.12 -0.16 27 1 0.00 0.01 -0.01 -0.12 -0.12 -0.14 0.12 0.03 0.04 28 1 -0.04 0.07 0.02 0.03 0.04 0.04 0.01 0.19 0.18 43 44 45 A A A Frequencies -- 1105.8700 1110.4350 1178.4615 Red. masses -- 1.5981 1.9175 1.1427 Frc consts -- 1.1515 1.3930 0.9350 IR Inten -- 6.9353 20.9411 0.4714 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 -0.03 -0.12 -0.11 -0.01 -0.00 -0.01 2 6 -0.02 0.01 0.01 -0.00 0.00 0.02 0.00 -0.00 0.00 3 6 -0.01 -0.07 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 4 6 -0.10 -0.03 0.04 0.01 -0.00 0.00 0.00 0.00 -0.00 5 6 0.01 0.10 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 6 6 0.04 -0.07 -0.03 -0.01 -0.00 0.00 -0.00 0.00 0.00 7 6 -0.05 0.00 0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 8 6 0.06 0.09 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 9 1 0.50 0.18 -0.22 0.03 0.01 -0.02 0.02 0.00 -0.01 10 1 -0.15 -0.21 0.03 0.01 0.02 0.00 -0.00 -0.01 -0.00 11 1 0.29 -0.43 -0.21 -0.01 -0.00 0.00 -0.00 0.00 0.00 12 1 0.23 0.15 -0.06 0.02 0.00 -0.00 -0.01 0.00 0.00 13 1 -0.24 -0.31 0.01 -0.01 -0.02 -0.02 0.01 0.01 0.00 14 8 0.01 0.02 0.01 -0.01 0.01 0.01 -0.00 0.00 0.00 15 6 0.00 -0.00 -0.00 -0.02 0.04 0.01 0.02 -0.00 0.02 16 6 -0.00 0.00 -0.00 0.07 -0.06 0.04 -0.01 -0.01 -0.01 17 6 0.00 -0.00 0.00 -0.04 -0.02 -0.05 0.03 -0.04 0.00 18 6 -0.00 -0.00 -0.00 0.00 0.07 0.04 0.01 0.06 0.04 19 6 -0.00 0.01 0.00 0.04 -0.07 0.00 -0.04 0.00 -0.04 20 6 0.00 -0.00 0.01 -0.08 0.02 -0.07 0.01 -0.02 -0.00 21 1 0.02 0.00 -0.01 -0.31 0.32 -0.14 0.10 -0.14 0.03 22 1 -0.01 0.01 0.00 0.22 -0.07 0.19 -0.36 0.00 -0.38 23 1 -0.00 -0.02 -0.02 0.06 0.43 0.29 0.08 0.54 0.38 24 1 0.01 -0.02 0.01 -0.13 0.10 -0.08 0.25 -0.36 0.06 25 1 -0.01 0.01 -0.01 0.37 -0.07 0.35 -0.13 -0.01 -0.14 26 8 0.00 0.00 0.00 0.04 0.06 0.06 0.00 0.00 0.00 27 1 -0.00 -0.00 -0.00 -0.06 -0.05 -0.03 0.00 0.01 0.01 28 1 0.03 -0.02 -0.01 -0.02 -0.12 -0.12 -0.02 -0.01 -0.03 46 47 48 A A A Frequencies -- 1181.4480 1186.3647 1194.0913 Red. masses -- 1.1497 2.2211 1.2759 Frc consts -- 0.9455 1.8418 1.0719 IR Inten -- 16.0076 14.0901 165.0780 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 -0.10 0.04 -0.09 -0.01 0.00 0.01 2 6 -0.02 -0.00 0.00 0.03 -0.01 0.01 0.06 0.02 -0.02 3 6 0.02 0.01 -0.00 -0.05 -0.03 0.01 -0.08 -0.06 0.02 4 6 -0.01 -0.00 0.00 0.01 0.01 -0.00 0.02 0.04 -0.01 5 6 -0.04 -0.01 0.01 -0.01 0.01 0.01 -0.03 0.02 0.02 6 6 0.04 -0.05 -0.03 0.00 -0.02 -0.00 -0.00 -0.02 -0.00 7 6 0.01 0.06 0.01 0.02 0.01 -0.01 0.02 -0.02 -0.02 8 6 -0.02 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.00 -0.00 9 1 -0.27 -0.04 0.12 0.00 -0.00 -0.01 0.30 0.05 -0.14 10 1 0.21 0.51 0.02 0.08 0.14 -0.00 0.00 -0.09 -0.01 11 1 0.35 -0.50 -0.26 0.07 -0.12 -0.06 0.05 -0.09 -0.04 12 1 -0.33 -0.06 0.13 -0.12 -0.01 0.05 -0.36 -0.04 0.14 13 1 0.00 0.02 0.01 0.06 0.13 -0.00 0.21 0.44 0.03 14 8 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 15 6 -0.02 0.01 -0.01 0.19 -0.11 0.15 -0.01 0.01 -0.02 16 6 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.02 -0.00 0.02 17 6 0.00 0.00 0.01 -0.04 -0.04 -0.06 -0.01 0.02 0.00 18 6 -0.00 0.00 -0.00 0.02 -0.02 0.02 -0.00 -0.00 -0.00 19 6 0.00 -0.01 -0.00 -0.03 0.08 0.02 -0.01 -0.01 -0.02 20 6 -0.00 0.00 -0.00 0.01 0.00 0.01 0.01 -0.01 0.00 21 1 0.02 -0.04 0.01 -0.30 0.43 -0.07 0.14 -0.19 0.04 22 1 -0.00 -0.01 -0.01 0.06 0.08 0.11 -0.13 -0.01 -0.14 23 1 0.00 0.02 0.01 0.01 -0.11 -0.06 -0.00 -0.00 -0.01 24 1 0.02 -0.01 0.01 -0.05 -0.03 -0.06 -0.13 0.20 -0.03 25 1 0.03 0.00 0.03 -0.36 -0.02 -0.41 0.19 0.00 0.19 26 8 0.00 -0.00 -0.00 -0.00 0.02 0.03 -0.02 -0.01 0.00 27 1 -0.06 -0.06 -0.07 0.15 0.13 0.18 0.20 0.20 0.24 28 1 -0.02 0.03 0.07 -0.07 -0.04 -0.32 0.17 -0.13 -0.19 49 50 51 A A A Frequencies -- 1202.2185 1207.2122 1294.9321 Red. masses -- 1.3749 1.3798 1.8552 Frc consts -- 1.1708 1.1848 1.8329 IR Inten -- 18.9245 74.4669 27.7001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.04 0.01 0.01 0.02 -0.11 0.08 -0.03 2 6 -0.02 -0.01 0.01 0.04 0.01 -0.01 -0.03 -0.03 0.04 3 6 0.02 0.01 -0.01 -0.08 -0.08 0.02 0.04 0.01 -0.02 4 6 -0.01 -0.02 0.00 -0.03 -0.04 0.00 0.00 0.02 0.00 5 6 0.02 0.00 -0.01 0.05 0.04 -0.01 -0.01 -0.01 0.00 6 6 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 7 6 -0.00 0.01 0.01 0.04 0.03 -0.01 -0.01 0.01 0.01 8 6 -0.01 0.00 0.00 -0.05 -0.01 0.02 0.00 0.00 -0.00 9 1 -0.17 -0.03 0.08 -0.28 -0.05 0.11 -0.04 -0.00 0.02 10 1 0.04 0.11 0.00 0.19 0.37 -0.00 -0.04 -0.06 0.00 11 1 -0.01 0.03 0.01 -0.03 0.04 0.02 -0.00 0.00 0.00 12 1 0.22 0.03 -0.08 0.45 0.12 -0.17 -0.02 -0.01 0.01 13 1 -0.11 -0.22 -0.01 -0.09 -0.19 -0.00 -0.01 -0.00 -0.01 14 8 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.02 15 6 0.07 -0.04 0.07 -0.03 0.02 -0.04 0.04 -0.13 -0.09 16 6 0.04 -0.01 0.03 -0.01 0.00 0.00 0.04 0.02 0.06 17 6 -0.05 0.03 -0.03 0.01 0.00 0.01 -0.05 0.06 -0.01 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.05 -0.03 19 6 -0.05 0.03 -0.04 0.01 -0.01 0.01 0.04 0.02 0.05 20 6 0.04 -0.05 0.01 -0.01 0.01 -0.00 -0.02 0.05 0.01 21 1 0.19 -0.26 0.06 0.02 -0.01 -0.01 -0.08 0.17 -0.03 22 1 -0.33 0.03 -0.33 0.04 -0.02 0.03 -0.18 0.03 -0.18 23 1 -0.00 -0.04 -0.03 -0.00 0.02 0.01 0.01 0.07 0.05 24 1 -0.35 0.44 -0.12 0.07 -0.07 0.03 0.09 -0.12 0.02 25 1 0.23 -0.01 0.23 0.03 0.01 0.02 0.12 0.03 0.12 26 8 0.01 0.01 0.01 -0.03 -0.01 -0.00 0.01 -0.02 0.00 27 1 -0.04 -0.03 -0.04 0.26 0.25 0.30 -0.07 -0.07 -0.08 28 1 -0.15 0.06 -0.03 0.30 -0.18 -0.24 0.78 -0.16 0.32 52 53 54 A A A Frequencies -- 1300.3136 1326.4285 1331.3149 Red. masses -- 2.0734 3.0344 3.4255 Frc consts -- 2.0655 3.1455 3.5771 IR Inten -- 170.3742 22.9356 5.7289 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.02 0.02 -0.08 0.01 0.02 -0.09 0.03 0.02 2 6 0.19 0.05 -0.10 -0.03 -0.02 0.03 0.03 -0.01 0.02 3 6 -0.10 -0.11 0.02 0.10 -0.14 -0.08 -0.10 0.18 0.08 4 6 -0.02 -0.03 -0.00 0.03 0.10 0.01 -0.04 -0.12 -0.01 5 6 0.01 0.05 0.01 -0.11 -0.01 0.05 0.14 0.01 -0.06 6 6 -0.00 0.00 0.00 0.05 -0.07 -0.04 -0.07 0.10 0.05 7 6 0.04 -0.00 -0.02 0.03 0.11 0.01 -0.06 -0.14 -0.01 8 6 -0.04 -0.00 0.02 -0.08 -0.00 0.03 0.12 0.01 -0.05 9 1 0.01 0.00 -0.01 -0.13 -0.01 0.06 0.06 0.01 -0.03 10 1 0.10 0.12 -0.01 -0.12 -0.24 -0.00 0.11 0.24 0.01 11 1 -0.01 0.02 0.01 -0.05 0.07 0.04 0.07 -0.11 -0.05 12 1 0.15 0.08 -0.05 0.20 0.05 -0.08 -0.26 -0.07 0.10 13 1 0.10 0.22 0.02 0.04 0.14 0.01 -0.04 -0.13 -0.02 14 8 -0.02 0.03 0.03 0.01 0.01 -0.01 -0.01 -0.03 -0.02 15 6 0.02 -0.01 -0.00 0.03 0.14 0.06 0.03 0.11 0.05 16 6 -0.00 0.00 0.00 -0.08 -0.00 -0.07 -0.07 0.00 -0.07 17 6 -0.00 0.00 -0.00 0.06 -0.09 0.02 0.06 -0.08 0.02 18 6 0.00 -0.00 -0.00 0.01 0.08 0.06 0.01 0.08 0.05 19 6 0.00 0.00 0.00 -0.08 -0.01 -0.08 -0.07 -0.01 -0.07 20 6 -0.00 0.00 0.00 0.05 -0.08 0.01 0.05 -0.08 0.01 21 1 -0.00 0.02 -0.01 0.03 -0.04 -0.01 0.01 0.01 -0.02 22 1 -0.01 0.00 -0.01 0.15 -0.01 0.15 0.11 -0.01 0.11 23 1 0.00 -0.00 -0.00 -0.01 -0.10 -0.07 -0.01 -0.10 -0.07 24 1 0.00 -0.01 0.00 -0.11 0.15 -0.04 -0.08 0.11 -0.03 25 1 0.00 0.00 -0.01 0.02 0.00 0.00 0.05 0.01 0.04 26 8 0.04 -0.01 -0.01 0.02 0.01 -0.00 0.02 -0.00 -0.01 27 1 -0.30 -0.31 -0.36 -0.17 -0.16 -0.20 -0.13 -0.13 -0.16 28 1 -0.17 0.20 0.64 0.60 -0.28 -0.05 0.63 -0.23 0.10 55 56 57 A A A Frequencies -- 1355.1026 1360.2320 1409.7926 Red. masses -- 1.4685 1.4228 1.3706 Frc consts -- 1.5888 1.5510 1.6050 IR Inten -- 4.1546 6.7693 1.5238 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 0.02 -0.00 -0.00 0.05 -0.02 -0.13 2 6 0.01 0.01 -0.01 -0.02 0.00 0.00 -0.03 -0.01 0.01 3 6 -0.02 0.02 0.02 0.03 -0.05 -0.03 0.01 0.00 -0.00 4 6 0.03 0.04 -0.01 -0.05 -0.06 0.01 0.00 -0.00 0.00 5 6 -0.01 -0.01 0.00 0.02 0.01 -0.00 -0.01 -0.00 0.00 6 6 0.03 -0.04 -0.02 -0.05 0.06 0.03 -0.01 0.00 0.00 7 6 0.02 0.01 -0.01 -0.02 -0.01 0.01 0.00 0.01 0.00 8 6 -0.06 -0.02 0.02 0.09 0.04 -0.03 0.01 -0.00 -0.00 9 1 0.26 0.03 -0.11 -0.43 -0.05 0.18 -0.05 -0.01 0.02 10 1 0.08 0.14 -0.00 -0.14 -0.26 -0.00 -0.03 -0.06 -0.00 11 1 -0.08 0.12 0.06 0.13 -0.20 -0.10 0.02 -0.04 -0.02 12 1 -0.10 -0.03 0.04 0.18 0.04 -0.07 0.03 0.00 -0.01 13 1 -0.11 -0.28 -0.02 0.19 0.49 0.03 0.01 0.03 -0.01 14 8 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.01 15 6 -0.02 -0.05 -0.03 -0.01 -0.03 -0.02 0.00 0.02 0.02 16 6 -0.06 0.02 -0.06 -0.03 0.01 -0.03 -0.00 0.01 0.00 17 6 0.02 -0.01 0.01 0.01 0.00 0.01 0.03 -0.04 0.01 18 6 0.01 0.07 0.05 0.01 0.04 0.03 0.00 -0.00 0.00 19 6 -0.02 0.01 -0.01 -0.00 0.01 -0.00 -0.04 0.00 -0.04 20 6 0.07 -0.07 0.03 0.03 -0.03 0.02 0.01 0.00 0.01 21 1 -0.28 0.40 -0.06 -0.17 0.24 -0.03 0.04 -0.05 0.02 22 1 -0.18 0.02 -0.17 -0.12 0.01 -0.11 0.13 0.00 0.13 23 1 -0.03 -0.21 -0.14 -0.02 -0.12 -0.08 0.02 0.11 0.08 24 1 0.14 -0.17 0.05 0.09 -0.12 0.03 -0.10 0.14 -0.03 25 1 0.33 0.02 0.37 0.19 0.01 0.21 -0.07 0.01 -0.05 26 8 -0.01 -0.01 0.00 -0.00 0.00 0.00 -0.05 -0.04 0.01 27 1 0.08 0.06 0.10 0.04 0.03 0.05 0.27 0.28 0.34 28 1 -0.12 0.11 0.13 -0.13 0.04 -0.05 0.11 0.23 0.73 58 59 60 A A A Frequencies -- 1480.3000 1483.2902 1524.7525 Red. masses -- 2.1615 2.1279 2.1053 Frc consts -- 2.7906 2.7584 2.8838 IR Inten -- 25.8150 13.8496 1.6348 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 0.03 0.05 -0.00 -0.00 0.01 2 6 -0.03 -0.02 -0.00 0.02 0.01 -0.00 0.03 0.03 -0.00 3 6 0.08 -0.11 -0.06 -0.02 0.03 0.02 -0.11 -0.07 0.03 4 6 -0.09 0.00 0.04 0.02 -0.00 -0.01 0.01 0.11 0.02 5 6 0.11 0.08 -0.03 -0.03 -0.02 0.01 0.12 -0.01 -0.05 6 6 0.06 -0.09 -0.04 -0.01 0.03 0.01 -0.06 -0.07 0.01 7 6 -0.10 -0.09 0.02 0.03 0.02 -0.01 0.02 0.15 0.02 8 6 0.02 0.09 0.01 -0.01 -0.02 -0.00 0.11 -0.03 -0.05 9 1 -0.11 0.08 0.07 0.04 -0.02 -0.02 -0.40 -0.12 0.14 10 1 0.10 0.41 0.04 -0.02 -0.10 -0.01 -0.23 -0.41 0.01 11 1 -0.33 0.47 0.24 0.09 -0.12 -0.06 -0.11 -0.04 0.04 12 1 -0.42 0.01 0.18 0.12 0.00 -0.05 -0.42 -0.11 0.16 13 1 -0.02 0.19 0.05 0.01 -0.04 -0.01 -0.24 -0.42 0.01 14 8 0.01 0.03 0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 15 6 -0.01 -0.03 -0.02 -0.03 -0.12 -0.09 -0.01 0.01 -0.01 16 6 -0.01 0.02 0.00 -0.04 0.08 0.00 0.01 0.01 0.01 17 6 0.03 -0.02 0.02 0.10 -0.06 0.07 0.01 -0.02 -0.00 18 6 -0.01 -0.03 -0.02 -0.02 -0.10 -0.07 -0.01 0.01 -0.01 19 6 -0.03 0.02 -0.02 -0.09 0.07 -0.06 0.01 0.01 0.02 20 6 0.02 -0.00 0.02 0.07 -0.01 0.07 0.01 -0.02 -0.00 21 1 -0.02 0.06 0.01 -0.08 0.21 0.04 -0.04 0.04 -0.02 22 1 0.06 0.02 0.08 0.22 0.09 0.28 -0.05 0.01 -0.05 23 1 0.02 0.14 0.10 0.07 0.50 0.35 -0.01 0.01 -0.01 24 1 -0.06 0.11 -0.00 -0.21 0.37 -0.01 -0.05 0.06 -0.02 25 1 0.01 0.03 0.03 0.06 0.10 0.12 -0.06 0.01 -0.05 26 8 0.00 0.00 0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 27 1 0.00 0.00 0.01 -0.06 -0.07 -0.07 -0.01 -0.02 -0.02 28 1 -0.04 0.01 -0.03 -0.12 -0.01 -0.21 -0.02 0.01 0.01 61 62 63 A A A Frequencies -- 1526.0031 1612.0672 1618.7288 Red. masses -- 2.1032 5.1149 5.3655 Frc consts -- 2.8856 7.8317 8.2834 IR Inten -- 19.4477 30.4472 0.8385 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.03 0.03 2 6 0.00 -0.00 -0.00 -0.02 -0.07 -0.03 0.00 0.00 -0.01 3 6 -0.02 -0.01 0.00 0.14 -0.18 -0.10 0.00 -0.00 -0.00 4 6 0.00 0.02 0.00 -0.03 0.18 0.05 -0.00 0.00 0.00 5 6 0.02 -0.00 -0.01 0.19 -0.11 -0.10 0.01 -0.00 -0.00 6 6 -0.01 -0.01 0.00 -0.21 0.25 0.14 -0.01 0.00 0.00 7 6 0.00 0.02 0.00 0.09 -0.13 -0.07 0.00 0.00 -0.00 8 6 0.02 -0.00 -0.01 -0.19 0.04 0.09 -0.01 -0.00 0.00 9 1 -0.06 -0.02 0.02 0.27 0.12 -0.09 0.01 0.00 -0.00 10 1 -0.04 -0.06 0.00 0.17 -0.01 -0.07 0.00 -0.01 -0.00 11 1 -0.02 -0.00 0.01 0.26 -0.44 -0.20 0.00 -0.01 -0.00 12 1 -0.07 -0.02 0.03 -0.22 -0.20 0.05 -0.01 -0.01 0.00 13 1 -0.04 -0.07 0.00 -0.23 -0.24 0.04 -0.01 -0.01 0.01 14 8 0.00 0.00 0.00 0.01 0.06 0.03 0.00 -0.00 -0.00 15 6 0.09 -0.07 0.06 0.00 0.01 0.00 -0.03 -0.24 -0.16 16 6 -0.07 -0.04 -0.10 -0.00 -0.00 -0.00 0.10 0.10 0.15 17 6 -0.06 0.13 0.01 0.00 0.00 0.00 0.02 -0.19 -0.08 18 6 0.07 -0.06 0.04 -0.00 -0.01 -0.01 0.05 0.29 0.21 19 6 -0.09 -0.03 -0.11 0.00 0.00 0.01 -0.08 -0.14 -0.16 20 6 -0.03 0.11 0.02 -0.00 -0.00 -0.00 -0.05 0.20 0.06 21 1 0.27 -0.30 0.11 0.00 -0.00 -0.00 0.23 -0.18 0.14 22 1 0.34 -0.03 0.34 -0.01 0.00 -0.00 0.19 -0.15 0.11 23 1 0.09 -0.01 0.09 0.00 0.01 0.01 -0.05 -0.41 -0.28 24 1 0.29 -0.34 0.11 0.00 0.00 0.00 -0.17 0.05 -0.15 25 1 0.35 -0.05 0.34 0.01 -0.00 0.01 -0.22 0.10 -0.17 26 8 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 27 1 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.02 -0.02 -0.03 28 1 -0.05 0.02 -0.03 0.01 -0.01 -0.01 -0.11 0.02 -0.12 64 65 66 A A A Frequencies -- 1630.3911 1635.2300 1698.7217 Red. masses -- 5.3407 5.3335 11.2469 Frc consts -- 8.3644 8.4027 19.1217 IR Inten -- 87.7872 10.4380 401.3792 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.00 0.00 -0.01 0.01 -0.01 -0.03 -0.03 2 6 0.01 0.10 0.04 0.01 0.02 0.01 -0.01 0.65 0.34 3 6 -0.10 -0.16 0.01 0.02 0.03 -0.00 0.10 -0.07 -0.07 4 6 0.16 0.25 -0.02 -0.04 -0.05 0.00 -0.08 -0.05 0.02 5 6 -0.20 -0.13 0.06 0.05 0.03 -0.02 0.10 0.02 -0.04 6 6 0.08 0.12 -0.01 -0.02 -0.02 0.00 -0.05 0.02 0.02 7 6 -0.16 -0.25 0.01 0.04 0.05 -0.00 0.06 0.02 -0.02 8 6 0.21 0.13 -0.06 -0.05 -0.03 0.02 -0.12 0.01 0.05 9 1 -0.30 0.06 0.14 0.07 -0.01 -0.03 0.14 0.07 -0.06 10 1 0.10 0.37 0.04 -0.02 -0.08 -0.01 0.05 -0.00 -0.02 11 1 0.15 0.05 -0.06 -0.03 -0.02 0.01 -0.00 -0.06 -0.02 12 1 0.28 -0.05 -0.13 -0.06 0.01 0.03 -0.10 -0.01 0.04 13 1 -0.14 -0.41 -0.03 0.03 0.09 0.01 -0.00 0.14 0.02 14 8 0.00 -0.05 -0.03 -0.00 -0.02 -0.01 0.00 -0.43 -0.23 15 6 -0.02 0.02 -0.02 -0.14 0.10 -0.09 0.04 -0.02 0.03 16 6 0.05 -0.01 0.04 0.22 -0.07 0.18 -0.03 0.00 -0.03 17 6 -0.04 0.04 -0.02 -0.19 0.18 -0.10 0.02 -0.02 0.01 18 6 0.02 -0.01 0.02 0.10 -0.06 0.07 -0.01 0.01 -0.01 19 6 -0.04 0.01 -0.04 -0.20 0.06 -0.17 0.02 -0.01 0.02 20 6 0.04 -0.04 0.02 0.19 -0.19 0.09 -0.03 0.03 -0.01 21 1 -0.03 0.06 -0.00 -0.18 0.33 -0.01 0.03 -0.06 -0.00 22 1 0.04 0.01 0.05 0.20 0.07 0.25 -0.02 -0.01 -0.03 23 1 0.02 -0.02 0.01 0.11 -0.08 0.07 -0.01 0.00 -0.01 24 1 0.03 -0.07 -0.00 0.16 -0.32 -0.01 -0.01 0.03 0.00 25 1 -0.06 -0.02 -0.07 -0.26 -0.08 -0.32 0.00 -0.00 0.03 26 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.01 27 1 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 0.00 -0.01 -0.01 28 1 -0.03 0.02 0.04 0.05 -0.02 0.01 -0.16 0.12 0.20 67 68 69 A A A Frequencies -- 3041.0040 3163.0177 3168.7329 Red. masses -- 1.0847 1.0858 1.0866 Frc consts -- 5.9099 6.4003 6.4283 IR Inten -- 25.0751 1.0781 0.2923 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 3 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.04 0.01 6 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.05 -0.04 0.01 7 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.04 -0.01 -0.02 8 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 9 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.14 -0.03 10 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.44 0.18 0.23 11 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.53 0.43 -0.13 12 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.03 -0.43 -0.11 13 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.04 0.02 0.02 14 8 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 0.00 -0.00 16 6 -0.00 0.00 -0.00 0.01 -0.03 -0.01 -0.00 0.00 0.00 17 6 0.00 -0.00 0.00 0.02 0.02 0.04 -0.00 -0.00 -0.00 18 6 0.00 0.00 0.00 -0.03 0.02 -0.02 0.00 -0.00 0.00 19 6 -0.00 -0.00 -0.00 0.01 -0.04 -0.01 -0.00 0.00 -0.00 20 6 -0.00 0.00 -0.00 0.01 0.01 0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.07 -0.07 -0.11 -0.00 -0.00 -0.00 22 1 -0.00 0.00 0.00 -0.12 0.42 0.11 0.00 -0.00 -0.00 23 1 -0.00 0.00 -0.00 0.38 -0.24 0.26 -0.00 0.00 -0.00 24 1 0.00 0.00 0.00 -0.26 -0.27 -0.42 0.00 0.00 0.00 25 1 0.00 -0.01 -0.00 -0.11 0.40 0.10 0.00 -0.00 -0.00 26 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 27 1 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 28 1 0.35 0.89 -0.28 0.00 0.01 -0.00 0.00 0.00 -0.00 70 71 72 A A A Frequencies -- 3169.2038 3177.3362 3178.7069 Red. masses -- 1.0879 1.0918 1.0899 Frc consts -- 6.4380 6.4940 6.4886 IR Inten -- 4.3897 20.7689 15.9710 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 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 4 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 5 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.06 -0.01 6 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 7 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.05 -0.02 -0.03 8 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.02 0.01 9 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.24 -0.06 10 1 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.56 0.24 0.29 11 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.09 -0.08 0.02 12 1 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.05 0.65 0.16 13 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.06 -0.03 -0.03 14 8 -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 0.00 0.00 16 6 -0.01 0.05 0.01 0.01 -0.05 -0.01 0.00 -0.00 -0.00 17 6 -0.01 -0.02 -0.02 -0.02 -0.01 -0.03 -0.00 -0.00 -0.00 18 6 -0.02 0.01 -0.01 0.03 -0.02 0.02 0.00 -0.00 0.00 19 6 0.01 -0.05 -0.01 0.01 -0.03 -0.01 0.00 -0.00 -0.00 20 6 0.01 0.01 0.01 0.01 0.01 0.02 -0.00 -0.00 -0.00 21 1 -0.11 -0.11 -0.17 -0.13 -0.13 -0.21 0.00 0.00 0.00 22 1 -0.17 0.59 0.16 -0.10 0.37 0.10 -0.00 0.01 0.00 23 1 0.19 -0.12 0.13 -0.36 0.22 -0.25 -0.00 0.00 -0.00 24 1 0.17 0.18 0.27 0.19 0.19 0.30 0.00 0.00 0.01 25 1 0.15 -0.54 -0.14 -0.15 0.56 0.14 -0.00 0.01 0.00 26 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 27 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 28 1 -0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 73 74 75 A A A Frequencies -- 3185.9511 3188.2326 3191.8764 Red. masses -- 1.0938 1.0943 1.0955 Frc consts -- 6.5414 6.5540 6.5759 IR Inten -- 27.2302 21.2778 12.0181 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 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 4 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 5 6 0.00 -0.00 -0.00 0.01 -0.05 -0.01 -0.00 0.00 0.00 6 6 -0.00 -0.00 0.00 -0.05 -0.04 0.01 0.00 0.00 -0.00 7 6 -0.00 0.00 0.00 -0.02 0.01 0.01 0.00 -0.00 -0.00 8 6 0.00 -0.00 -0.00 0.00 -0.03 -0.01 -0.00 0.00 0.00 9 1 -0.00 0.01 0.00 -0.02 0.34 0.08 -0.00 -0.00 -0.00 10 1 0.01 -0.00 -0.01 0.26 -0.12 -0.14 -0.00 0.00 0.00 11 1 0.02 0.01 -0.00 0.51 0.42 -0.13 -0.01 -0.00 0.00 12 1 -0.00 0.01 0.00 -0.04 0.54 0.13 0.00 -0.01 -0.00 13 1 0.00 -0.00 -0.00 0.07 -0.03 -0.04 0.00 -0.00 -0.00 14 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 15 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 6 0.01 -0.03 -0.01 -0.00 0.00 0.00 -0.00 0.01 0.00 17 6 -0.02 -0.02 -0.04 0.00 0.00 0.00 0.01 0.01 0.02 18 6 -0.03 0.02 -0.02 0.00 -0.00 0.00 0.03 -0.02 0.02 19 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.04 -0.01 20 6 -0.02 -0.02 -0.04 0.00 0.00 0.00 -0.03 -0.03 -0.05 21 1 0.26 0.27 0.42 -0.00 -0.00 -0.01 0.33 0.35 0.54 22 1 0.00 -0.02 -0.01 -0.00 0.01 0.00 -0.12 0.44 0.12 23 1 0.38 -0.24 0.26 -0.01 0.01 -0.01 -0.29 0.18 -0.20 24 1 0.26 0.27 0.41 -0.01 -0.01 -0.01 -0.13 -0.13 -0.20 25 1 -0.08 0.30 0.08 0.00 -0.01 -0.00 0.03 -0.11 -0.03 26 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 27 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 28 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 76 77 78 A A A Frequencies -- 3198.4743 3232.3503 3808.5397 Red. masses -- 1.0938 1.0912 1.0666 Frc consts -- 6.5927 6.7174 9.1157 IR Inten -- 12.6032 3.1163 83.0096 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 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 3 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 4 6 0.00 -0.00 -0.00 -0.07 0.03 0.04 -0.00 0.00 0.00 5 6 -0.00 0.01 0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 6 6 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 7 6 0.03 -0.01 -0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 8 6 0.00 -0.08 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 1 -0.06 0.86 0.22 -0.00 -0.00 -0.00 0.00 0.00 -0.00 10 1 -0.33 0.14 0.17 -0.01 0.00 0.01 -0.00 -0.00 0.00 11 1 -0.14 -0.11 0.03 -0.01 -0.01 0.00 -0.00 -0.00 0.00 12 1 0.01 -0.10 -0.02 0.01 -0.12 -0.03 0.00 -0.00 -0.00 13 1 -0.02 0.01 0.01 0.81 -0.35 -0.44 0.00 -0.00 -0.00 14 8 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 15 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 16 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 17 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 18 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 19 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 21 1 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 22 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 23 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 26 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.04 0.00 -0.05 27 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.69 -0.06 0.71 28 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 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 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 8 and mass 15.99491 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Molecular mass: 212.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1845.844842 5412.334773 5869.963546 X 0.999998 0.001932 -0.000549 Y -0.001919 0.999754 0.022103 Z 0.000592 -0.022102 0.999756 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04692 0.01600 0.01476 Rotational constants (GHZ): 0.97773 0.33345 0.30745 Zero-point vibrational energy 585403.2 (Joules/Mol) 139.91472 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 26.40 38.93 79.23 140.73 195.06 (Kelvin) 250.26 302.28 337.70 378.04 379.99 526.21 585.68 592.41 600.97 659.44 673.16 731.47 885.60 909.29 912.47 939.38 1002.27 1021.80 1032.34 1045.64 1120.55 1145.87 1232.41 1241.17 1252.42 1356.89 1378.70 1430.36 1433.43 1452.82 1460.13 1462.69 1463.74 1479.75 1504.74 1511.75 1542.82 1591.10 1597.67 1695.54 1699.84 1706.91 1718.03 1729.72 1736.91 1863.12 1870.86 1908.43 1915.47 1949.69 1957.07 2028.38 2129.82 2134.12 2193.78 2195.58 2319.41 2328.99 2345.77 2352.73 2444.08 4375.33 4550.88 4559.10 4559.78 4571.48 4573.45 4583.87 4587.16 4592.40 4601.89 4650.63 5479.64 Zero-point correction= 0.222968 (Hartree/Particle) Thermal correction to Energy= 0.236402 Thermal correction to Enthalpy= 0.237346 Thermal correction to Gibbs Free Energy= 0.180730 Sum of electronic and zero-point Energies= -691.145219 Sum of electronic and thermal Energies= -691.131785 Sum of electronic and thermal Enthalpies= -691.130841 Sum of electronic and thermal Free Energies= -691.187457 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 148.344 52.216 119.159 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.959 Rotational 0.889 2.981 32.439 Vibrational 146.567 46.254 44.761 Vibration 1 0.593 1.986 6.805 Vibration 2 0.593 1.984 6.034 Vibration 3 0.596 1.976 4.627 Vibration 4 0.603 1.951 3.497 Vibration 5 0.613 1.918 2.865 Vibration 6 0.627 1.875 2.392 Vibration 7 0.642 1.825 2.043 Vibration 8 0.655 1.788 1.843 Vibration 9 0.670 1.741 1.643 Vibration 10 0.671 1.739 1.634 Vibration 11 0.739 1.543 1.098 Vibration 12 0.772 1.455 0.937 Vibration 13 0.776 1.445 0.920 Vibration 14 0.781 1.432 0.900 Vibration 15 0.816 1.342 0.771 Vibration 16 0.825 1.321 0.744 Vibration 17 0.864 1.231 0.637 Vibration 18 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.741384D-83 -83.129957 -191.413799 Total V=0 0.268071D+20 19.428250 44.735199 Vib (Bot) 0.222780D-97 -97.652125 -224.852327 Vib (Bot) 1 0.112889D+02 1.052650 2.423816 Vib (Bot) 2 0.765361D+01 0.883866 2.035177 Vib (Bot) 3 0.375196D+01 0.574258 1.322278 Vib (Bot) 4 0.209904D+01 0.322020 0.741478 Vib (Bot) 5 0.150156D+01 0.176543 0.406506 Vib (Bot) 6 0.115709D+01 0.063367 0.145907 Vib (Bot) 7 0.945321D+00 -0.024421 -0.056231 Vib (Bot) 8 0.837400D+00 -0.077067 -0.177453 Vib (Bot) 9 0.738214D+00 -0.131818 -0.303522 Vib (Bot) 10 0.733925D+00 -0.134349 -0.309349 Vib (Bot) 11 0.499239D+00 -0.301691 -0.694669 Vib (Bot) 12 0.435580D+00 -0.360932 -0.831076 Vib (Bot) 13 0.429121D+00 -0.367420 -0.846016 Vib (Bot) 14 0.421113D+00 -0.375601 -0.864854 Vib (Bot) 15 0.371612D+00 -0.429911 -0.989906 Vib (Bot) 16 0.361161D+00 -0.442300 -1.018432 Vib (Bot) 17 0.320863D+00 -0.493681 -1.136742 Vib (Bot) 18 0.238707D+00 -0.622134 -1.432518 Vib (V=0) 0.805530D+05 4.906082 11.296671 Vib (V=0) 1 0.117999D+02 1.071879 2.468093 Vib (V=0) 2 0.816992D+01 0.912218 2.100460 Vib (V=0) 3 0.428513D+01 0.631964 1.455151 Vib (V=0) 4 0.265776D+01 0.424517 0.977485 Vib (V=0) 5 0.208262D+01 0.318610 0.733627 Vib (V=0) 6 0.176050D+01 0.245635 0.565596 Vib (V=0) 7 0.156941D+01 0.195736 0.450698 Vib (V=0) 8 0.147532D+01 0.168885 0.388872 Vib (V=0) 9 0.139160D+01 0.143516 0.330458 Vib (V=0) 10 0.138806D+01 0.142407 0.327905 Vib (V=0) 11 0.120657D+01 0.081552 0.187781 Vib (V=0) 12 0.116312D+01 0.065625 0.151107 Vib (V=0) 13 0.115890D+01 0.064045 0.147469 Vib (V=0) 14 0.115371D+01 0.062097 0.142983 Vib (V=0) 15 0.112297D+01 0.050369 0.115980 Vib (V=0) 16 0.111680D+01 0.047974 0.110464 Vib (V=0) 17 0.109410D+01 0.039056 0.089931 Vib (V=0) 18 0.105406D+01 0.022865 0.052648 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.121399D+09 8.084215 18.614593 Rotational 0.274128D+07 6.437953 14.823935 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011705 0.000000300 0.000008151 2 6 -0.000028819 -0.000016135 -0.000016311 3 6 0.000016446 0.000018791 0.000002364 4 6 0.000005765 -0.000005204 0.000002144 5 6 -0.000005200 -0.000000852 0.000003848 6 6 -0.000005057 -0.000002326 0.000008740 7 6 0.000004782 0.000002363 0.000000757 8 6 -0.000008811 -0.000005450 -0.000006510 9 1 -0.000000928 -0.000002276 -0.000000066 10 1 -0.000006439 -0.000001790 0.000001251 11 1 -0.000002166 0.000000069 0.000001543 12 1 -0.000001374 0.000000618 0.000002286 13 1 -0.000004761 0.000005018 0.000000836 14 8 0.000012256 0.000001975 0.000001815 15 6 -0.000019893 -0.000001443 0.000008617 16 6 0.000021102 -0.000017002 0.000001262 17 6 0.000001124 0.000017651 -0.000012565 18 6 -0.000018296 -0.000006101 0.000007772 19 6 0.000017688 -0.000013496 0.000002477 20 6 0.000003946 0.000020367 -0.000012279 21 1 0.000004309 -0.000001065 0.000004201 22 1 -0.000000792 0.000003137 0.000001349 23 1 0.000002412 0.000000840 -0.000000285 24 1 0.000000213 -0.000003327 -0.000001053 25 1 -0.000002120 0.000000030 -0.000003841 26 8 -0.000003566 0.000003439 -0.000001585 27 1 0.000005092 0.000001888 -0.000000037 28 1 0.000001382 -0.000000018 -0.000004884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028819 RMS 0.000008605 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015601 RMS 0.000003960 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 --- 0.00078 0.00144 0.00322 0.00933 0.01465 Eigenvalues --- 0.01635 0.01695 0.01736 0.01754 0.01769 Eigenvalues --- 0.02103 0.02170 0.02320 0.02374 0.02477 Eigenvalues --- 0.02491 0.02657 0.02708 0.02830 0.02848 Eigenvalues --- 0.02859 0.02911 0.03771 0.06280 0.06476 Eigenvalues --- 0.06994 0.10795 0.10824 0.11303 0.11348 Eigenvalues --- 0.11765 0.11847 0.12353 0.12409 0.12721 Eigenvalues --- 0.12751 0.15306 0.16544 0.17233 0.18300 Eigenvalues --- 0.18693 0.19161 0.19327 0.19557 0.19616 Eigenvalues --- 0.20049 0.20546 0.21233 0.24927 0.27493 Eigenvalues --- 0.27852 0.28525 0.31752 0.33607 0.34891 Eigenvalues --- 0.35326 0.35485 0.35600 0.35631 0.35657 Eigenvalues --- 0.35777 0.35827 0.36159 0.36353 0.37048 Eigenvalues --- 0.39658 0.40600 0.40960 0.41037 0.43425 Eigenvalues --- 0.45257 0.45684 0.45698 0.45843 0.50076 Eigenvalues --- 0.50158 0.52184 0.78020 Angle between quadratic step and forces= 58.56 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014815 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91602 -0.00001 0.00000 -0.00005 -0.00005 2.91596 R2 2.88978 -0.00000 0.00000 0.00000 0.00000 2.88979 R3 2.68739 -0.00000 0.00000 -0.00002 -0.00002 2.68738 R4 2.06582 0.00000 0.00000 0.00001 0.00001 2.06583 R5 2.81621 0.00001 0.00000 0.00008 0.00008 2.81629 R6 2.30546 -0.00001 0.00000 -0.00002 -0.00002 2.30544 R7 2.64538 -0.00000 0.00000 -0.00001 -0.00001 2.64537 R8 2.64967 -0.00000 0.00000 -0.00001 -0.00001 2.64966 R9 2.62696 -0.00000 0.00000 -0.00000 -0.00000 2.62696 R10 2.03895 0.00000 0.00000 0.00000 0.00000 2.03895 R11 2.62969 0.00000 0.00000 0.00001 0.00001 2.62970 R12 2.04681 0.00000 0.00000 0.00000 0.00000 2.04681 R13 2.63488 -0.00000 0.00000 -0.00001 -0.00001 2.63487 R14 2.04750 -0.00000 0.00000 -0.00000 -0.00000 2.04750 R15 2.61986 0.00000 0.00000 0.00001 0.00001 2.61988 R16 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R17 2.04489 0.00000 0.00000 -0.00000 -0.00000 2.04489 R18 2.64170 -0.00001 0.00000 -0.00006 -0.00006 2.64164 R19 2.63359 0.00001 0.00000 0.00005 0.00005 2.63364 R20 2.62647 0.00001 0.00000 0.00005 0.00005 2.62652 R21 2.04810 0.00000 0.00000 0.00000 0.00000 2.04811 R22 2.63307 -0.00001 0.00000 -0.00005 -0.00005 2.63302 R23 2.04761 -0.00000 0.00000 -0.00000 -0.00000 2.04761 R24 2.62755 0.00001 0.00000 0.00005 0.00005 2.62760 R25 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R26 2.63301 -0.00001 0.00000 -0.00005 -0.00005 2.63296 R27 2.04774 -0.00000 0.00000 -0.00000 -0.00000 2.04774 R28 2.04537 0.00000 0.00000 0.00001 0.00001 2.04538 R29 1.82409 -0.00000 0.00000 -0.00000 -0.00000 1.82409 A1 1.93561 0.00000 0.00000 0.00000 0.00000 1.93562 A2 1.91347 0.00000 0.00000 -0.00003 -0.00003 1.91344 A3 1.81325 0.00000 0.00000 0.00004 0.00004 1.81330 A4 1.98805 -0.00000 0.00000 -0.00001 -0.00001 1.98804 A5 1.88810 0.00000 0.00000 -0.00001 -0.00001 1.88809 A6 1.91704 -0.00000 0.00000 0.00001 0.00001 1.91705 A7 2.13083 -0.00001 0.00000 -0.00005 -0.00005 2.13078 A8 2.04306 0.00002 0.00000 0.00008 0.00008 2.04314 A9 2.10919 -0.00001 0.00000 -0.00003 -0.00003 2.10916 A10 2.15163 0.00001 0.00000 0.00007 0.00007 2.15170 A11 2.05355 -0.00001 0.00000 -0.00007 -0.00007 2.05348 A12 2.07766 0.00000 0.00000 0.00001 0.00001 2.07767 A13 2.09873 -0.00000 0.00000 -0.00001 -0.00001 2.09872 A14 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A15 2.08546 0.00000 0.00000 0.00002 0.00002 2.08548 A16 2.09820 0.00000 0.00000 0.00002 0.00002 2.09822 A17 2.08916 -0.00000 0.00000 -0.00002 -0.00002 2.08914 A18 2.09582 -0.00000 0.00000 -0.00000 -0.00000 2.09582 A19 2.09367 -0.00000 0.00000 -0.00001 -0.00001 2.09366 A20 2.09477 -0.00000 0.00000 -0.00002 -0.00002 2.09476 A21 2.09474 0.00000 0.00000 0.00003 0.00003 2.09477 A22 2.09316 -0.00000 0.00000 -0.00000 -0.00000 2.09316 A23 2.09628 0.00000 0.00000 0.00003 0.00003 2.09631 A24 2.09375 -0.00000 0.00000 -0.00002 -0.00002 2.09372 A25 2.10481 -0.00000 0.00000 0.00000 0.00000 2.10482 A26 2.07422 0.00000 0.00000 0.00001 0.00001 2.07423 A27 2.10415 -0.00000 0.00000 -0.00002 -0.00002 2.10413 A28 2.08537 0.00000 0.00000 0.00002 0.00002 2.08539 A29 2.12071 -0.00001 0.00000 -0.00003 -0.00003 2.12067 A30 2.07695 0.00000 0.00000 0.00001 0.00001 2.07697 A31 2.10387 -0.00000 0.00000 -0.00001 -0.00001 2.10386 A32 2.08961 0.00000 0.00000 0.00004 0.00004 2.08965 A33 2.08971 -0.00000 0.00000 -0.00004 -0.00004 2.08967 A34 2.09766 -0.00000 0.00000 -0.00000 -0.00000 2.09766 A35 2.08923 -0.00000 0.00000 -0.00002 -0.00002 2.08920 A36 2.09628 0.00000 0.00000 0.00003 0.00003 2.09631 A37 2.08617 0.00000 0.00000 0.00001 0.00001 2.08618 A38 2.09807 0.00000 0.00000 0.00003 0.00003 2.09810 A39 2.09893 -0.00000 0.00000 -0.00003 -0.00003 2.09890 A40 2.09949 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A41 2.09648 -0.00000 0.00000 -0.00003 -0.00003 2.09644 A42 2.08722 0.00000 0.00000 0.00003 0.00003 2.08726 A43 2.10220 -0.00000 0.00000 -0.00001 -0.00001 2.10219 A44 2.09068 -0.00000 0.00000 -0.00004 -0.00004 2.09064 A45 2.09028 0.00000 0.00000 0.00005 0.00005 2.09033 A46 1.89066 0.00000 0.00000 0.00002 0.00002 1.89068 D1 -1.52396 0.00000 0.00000 0.00014 0.00014 -1.52381 D2 1.60185 0.00000 0.00000 0.00017 0.00017 1.60202 D3 0.68637 -0.00000 0.00000 0.00011 0.00011 0.68649 D4 -2.47100 -0.00000 0.00000 0.00014 0.00014 -2.47086 D5 2.73449 0.00000 0.00000 0.00013 0.00013 2.73463 D6 -0.42288 0.00000 0.00000 0.00016 0.00016 -0.42273 D7 -1.12631 -0.00000 0.00000 -0.00008 -0.00008 -1.12639 D8 2.03440 -0.00000 0.00000 -0.00007 -0.00007 2.03433 D9 2.98840 -0.00000 0.00000 -0.00004 -0.00004 2.98836 D10 -0.13408 -0.00000 0.00000 -0.00003 -0.00003 -0.13410 D11 0.85156 0.00000 0.00000 -0.00003 -0.00003 0.85153 D12 -2.27091 0.00000 0.00000 -0.00002 -0.00002 -2.27094 D13 2.82473 0.00000 0.00000 0.00002 0.00002 2.82474 D14 -1.27812 -0.00000 0.00000 -0.00000 -0.00000 -1.27813 D15 0.84274 -0.00000 0.00000 -0.00002 -0.00002 0.84272 D16 0.26640 0.00000 0.00000 0.00000 0.00000 0.26641 D17 -2.90333 0.00000 0.00000 0.00012 0.00012 -2.90321 D18 -2.85882 -0.00000 0.00000 -0.00003 -0.00003 -2.85884 D19 0.25464 0.00000 0.00000 0.00009 0.00009 0.25473 D20 3.10312 0.00000 0.00000 0.00012 0.00012 3.10324 D21 -0.03595 0.00000 0.00000 0.00023 0.00023 -0.03572 D22 -0.00997 0.00000 0.00000 0.00001 0.00001 -0.00996 D23 3.13415 0.00000 0.00000 0.00012 0.00012 3.13426 D24 -3.11862 -0.00000 0.00000 -0.00009 -0.00009 -3.11871 D25 0.02647 -0.00000 0.00000 -0.00009 -0.00009 0.02637 D26 -0.00394 0.00000 0.00000 0.00002 0.00002 -0.00392 D27 3.14115 0.00000 0.00000 0.00002 0.00002 3.14117 D28 0.01575 -0.00000 0.00000 -0.00001 -0.00001 0.01573 D29 -3.13022 -0.00000 0.00000 -0.00002 -0.00002 -3.13025 D30 -3.12835 -0.00000 0.00000 -0.00012 -0.00012 -3.12847 D31 0.00887 -0.00000 0.00000 -0.00013 -0.00013 0.00874 D32 -0.00757 -0.00000 0.00000 -0.00001 -0.00001 -0.00758 D33 3.13259 -0.00000 0.00000 -0.00002 -0.00002 3.13258 D34 3.13841 -0.00000 0.00000 0.00000 0.00000 3.13842 D35 -0.00461 -0.00000 0.00000 -0.00001 -0.00001 -0.00461 D36 -0.00631 0.00000 0.00000 0.00003 0.00003 -0.00628 D37 3.13723 0.00000 0.00000 0.00004 0.00004 3.13727 D38 3.13671 0.00000 0.00000 0.00004 0.00004 3.13675 D39 -0.00294 0.00000 0.00000 0.00005 0.00005 -0.00289 D40 0.01206 -0.00000 0.00000 -0.00004 -0.00004 0.01202 D41 -3.13309 -0.00000 0.00000 -0.00004 -0.00004 -3.13313 D42 -3.13147 -0.00000 0.00000 -0.00005 -0.00005 -3.13152 D43 0.00657 -0.00000 0.00000 -0.00005 -0.00005 0.00652 D44 -3.13098 0.00000 0.00000 0.00003 0.00003 -3.13096 D45 0.00984 -0.00000 0.00000 -0.00001 -0.00001 0.00983 D46 -0.00802 0.00000 0.00000 0.00001 0.00001 -0.00801 D47 3.13280 -0.00000 0.00000 -0.00002 -0.00002 3.13277 D48 3.12571 -0.00000 0.00000 -0.00001 -0.00001 3.12570 D49 -0.00843 -0.00000 0.00000 -0.00005 -0.00005 -0.00848 D50 0.00315 -0.00000 0.00000 -0.00000 -0.00000 0.00315 D51 -3.13100 -0.00000 0.00000 -0.00004 -0.00004 -3.13103 D52 0.00604 -0.00000 0.00000 -0.00001 -0.00001 0.00603 D53 -3.14135 -0.00000 0.00000 0.00001 0.00001 -3.14134 D54 -3.13478 0.00000 0.00000 0.00002 0.00002 -3.13476 D55 0.00102 0.00000 0.00000 0.00004 0.00004 0.00106 D56 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D57 3.13782 0.00000 0.00000 0.00003 0.00003 3.13784 D58 -3.13486 -0.00000 0.00000 -0.00002 -0.00002 -3.13488 D59 0.00204 0.00000 0.00000 0.00001 0.00001 0.00205 D60 -0.00577 0.00000 0.00000 0.00001 0.00001 -0.00577 D61 3.13563 0.00000 0.00000 0.00000 0.00000 3.13563 D62 3.14051 -0.00000 0.00000 -0.00001 -0.00001 3.14049 D63 -0.00128 -0.00000 0.00000 -0.00002 -0.00002 -0.00130 D64 0.00374 -0.00000 0.00000 -0.00001 -0.00001 0.00373 D65 3.13788 0.00000 0.00000 0.00003 0.00003 3.13791 D66 -3.13766 -0.00000 0.00000 -0.00000 -0.00000 -3.13767 D67 -0.00352 0.00000 0.00000 0.00003 0.00003 -0.00349 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000720 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-7.704238D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5431 -DE/DX = 0.0 ! ! R2 R(1,15) 1.5292 -DE/DX = 0.0 ! ! R3 R(1,26) 1.4221 -DE/DX = 0.0 ! ! R4 R(1,28) 1.0932 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4903 -DE/DX = 0.0 ! ! R6 R(2,14) 1.22 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3999 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4021 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3901 -DE/DX = 0.0 ! ! R10 R(4,13) 1.079 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3916 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0831 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3943 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0835 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3864 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0832 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0821 -DE/DX = 0.0 ! ! R18 R(15,16) 1.3979 -DE/DX = 0.0 ! ! R19 R(15,20) 1.3936 -DE/DX = 0.0 ! ! R20 R(16,17) 1.3899 -DE/DX = 0.0 ! ! R21 R(16,25) 1.0838 -DE/DX = 0.0 ! ! R22 R(17,18) 1.3934 -DE/DX = 0.0 ! ! R23 R(17,24) 1.0835 -DE/DX = 0.0 ! ! R24 R(18,19) 1.3904 -DE/DX = 0.0 ! ! R25 R(18,23) 1.0834 -DE/DX = 0.0 ! ! R26 R(19,20) 1.3933 -DE/DX = 0.0 ! ! R27 R(19,22) 1.0836 -DE/DX = 0.0 ! ! R28 R(20,21) 1.0824 -DE/DX = 0.0 ! ! R29 R(26,27) 0.9653 -DE/DX = 0.0 ! ! A1 A(2,1,15) 110.9024 -DE/DX = 0.0 ! ! A2 A(2,1,26) 109.6338 -DE/DX = 0.0 ! ! A3 A(2,1,28) 103.8917 -DE/DX = 0.0 ! ! A4 A(15,1,26) 113.9067 -DE/DX = 0.0 ! ! A5 A(15,1,28) 108.1804 -DE/DX = 0.0 ! ! A6 A(26,1,28) 109.8383 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.0875 -DE/DX = 0.0 ! ! A8 A(1,2,14) 117.0585 -DE/DX = 0.0 ! ! A9 A(3,2,14) 120.8478 -DE/DX = 0.0 ! ! A10 A(2,3,4) 123.2795 -DE/DX = 0.0 ! ! A11 A(2,3,8) 117.6598 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.0414 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.2483 -DE/DX = 0.0 ! ! A14 A(3,4,13) 120.2635 -DE/DX = 0.0 ! ! A15 A(5,4,13) 119.488 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.2183 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.6998 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.0814 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.9585 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.0217 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.0198 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.9292 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.108 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.9628 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.5969 -DE/DX = 0.0 ! ! A26 A(3,8,9) 118.8441 -DE/DX = 0.0 ! ! A27 A(7,8,9) 120.5587 -DE/DX = 0.0 ! ! A28 A(1,15,16) 119.483 -DE/DX = 0.0 ! ! A29 A(1,15,20) 121.5075 -DE/DX = 0.0 ! ! A30 A(16,15,20) 119.0007 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.5427 -DE/DX = 0.0 ! ! A32 A(15,16,25) 119.726 -DE/DX = 0.0 ! ! A33 A(17,16,25) 119.7313 -DE/DX = 0.0 ! ! A34 A(16,17,18) 120.1871 -DE/DX = 0.0 ! ! A35 A(16,17,24) 119.7038 -DE/DX = 0.0 ! ! A36 A(18,17,24) 120.1083 -DE/DX = 0.0 ! ! A37 A(17,18,19) 119.5287 -DE/DX = 0.0 ! ! A38 A(17,18,23) 120.2108 -DE/DX = 0.0 ! ! A39 A(19,18,23) 120.2599 -DE/DX = 0.0 ! ! A40 A(18,19,20) 120.2917 -DE/DX = 0.0 ! ! A41 A(18,19,22) 120.1192 -DE/DX = 0.0 ! ! A42 A(20,19,22) 119.589 -DE/DX = 0.0 ! ! A43 A(15,20,19) 120.4472 -DE/DX = 0.0 ! ! A44 A(15,20,21) 119.787 -DE/DX = 0.0 ! ! A45 A(19,20,21) 119.7644 -DE/DX = 0.0 ! ! A46 A(1,26,27) 108.3268 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -87.3164 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 91.7793 -DE/DX = 0.0 ! ! D3 D(26,1,2,3) 39.3262 -DE/DX = 0.0 ! ! D4 D(26,1,2,14) -141.5781 -DE/DX = 0.0 ! ! D5 D(28,1,2,3) 156.6749 -DE/DX = 0.0 ! ! D6 D(28,1,2,14) -24.2295 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) -64.5328 -DE/DX = 0.0 ! ! D8 D(2,1,15,20) 116.5624 -DE/DX = 0.0 ! ! D9 D(26,1,15,16) 171.2227 -DE/DX = 0.0 ! ! D10 D(26,1,15,20) -7.6821 -DE/DX = 0.0 ! ! D11 D(28,1,15,16) 48.7909 -DE/DX = 0.0 ! ! D12 D(28,1,15,20) -130.1138 -DE/DX = 0.0 ! ! D13 D(2,1,26,27) 161.8449 -DE/DX = 0.0 ! ! D14 D(15,1,26,27) -73.2311 -DE/DX = 0.0 ! ! D15 D(28,1,26,27) 48.2856 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 15.2638 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -166.3484 -DE/DX = 0.0 ! ! D18 D(14,2,3,4) -163.7981 -DE/DX = 0.0 ! ! D19 D(14,2,3,8) 14.5896 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 177.7956 -DE/DX = 0.0 ! ! D21 D(2,3,4,13) -2.06 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) -0.571 -DE/DX = 0.0 ! ! D23 D(8,3,4,13) 179.5734 -DE/DX = 0.0 ! ! D24 D(2,3,8,7) -178.6838 -DE/DX = 0.0 ! ! D25 D(2,3,8,9) 1.5165 -DE/DX = 0.0 ! ! D26 D(4,3,8,7) -0.2255 -DE/DX = 0.0 ! ! D27 D(4,3,8,9) 179.9748 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 0.9022 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) -179.3486 -DE/DX = 0.0 ! ! D30 D(13,4,5,6) -179.2412 -DE/DX = 0.0 ! ! D31 D(13,4,5,12) 0.5081 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -0.4338 -DE/DX = 0.0 ! ! D33 D(4,5,6,11) 179.4845 -DE/DX = 0.0 ! ! D34 D(12,5,6,7) 179.8179 -DE/DX = 0.0 ! ! D35 D(12,5,6,11) -0.2638 -DE/DX = 0.0 ! ! D36 D(5,6,7,8) -0.3615 -DE/DX = 0.0 ! ! D37 D(5,6,7,10) 179.7499 -DE/DX = 0.0 ! ! D38 D(11,6,7,8) 179.7203 -DE/DX = 0.0 ! ! D39 D(11,6,7,10) -0.1684 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) 0.6911 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) -179.5126 -DE/DX = 0.0 ! ! D42 D(10,7,8,3) -179.4201 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 0.3762 -DE/DX = 0.0 ! ! D44 D(1,15,16,17) -179.3921 -DE/DX = 0.0 ! ! D45 D(1,15,16,25) 0.5636 -DE/DX = 0.0 ! ! D46 D(20,15,16,17) -0.4598 -DE/DX = 0.0 ! ! D47 D(20,15,16,25) 179.4959 -DE/DX = 0.0 ! ! D48 D(1,15,20,19) 179.0902 -DE/DX = 0.0 ! ! D49 D(1,15,20,21) -0.4831 -DE/DX = 0.0 ! ! D50 D(16,15,20,19) 0.1802 -DE/DX = 0.0 ! ! D51 D(16,15,20,21) -179.393 -DE/DX = 0.0 ! ! D52 D(15,16,17,18) 0.3461 -DE/DX = 0.0 ! ! D53 D(15,16,17,24) -179.986 -DE/DX = 0.0 ! ! D54 D(25,16,17,18) -179.6096 -DE/DX = 0.0 ! ! D55 D(25,16,17,24) 0.0583 -DE/DX = 0.0 ! ! D56 D(16,17,18,19) 0.0522 -DE/DX = 0.0 ! ! D57 D(16,17,18,23) 179.7837 -DE/DX = 0.0 ! ! D58 D(24,17,18,19) -179.6144 -DE/DX = 0.0 ! ! D59 D(24,17,18,23) 0.1171 -DE/DX = 0.0 ! ! D60 D(17,18,19,20) -0.3309 -DE/DX = 0.0 ! ! D61 D(17,18,19,22) 179.6582 -DE/DX = 0.0 ! ! D62 D(23,18,19,20) 179.9378 -DE/DX = 0.0 ! ! D63 D(23,18,19,22) -0.0732 -DE/DX = 0.0 ! ! D64 D(18,19,20,15) 0.2142 -DE/DX = 0.0 ! ! D65 D(18,19,20,21) 179.7875 -DE/DX = 0.0 ! ! D66 D(22,19,20,15) -179.7749 -DE/DX = 0.0 ! ! D67 D(22,19,20,21) -0.2016 -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 0.135504D+01 0.344416D+01 0.114885D+02 x 0.816732D+00 0.207593D+01 0.692455D+01 y 0.735273D+00 0.186888D+01 0.623391D+01 z -0.792743D+00 -0.201495D+01 -0.672116D+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 0.229189D+03 0.339623D+02 0.377882D+02 aniso 0.824651D+02 0.122201D+02 0.135967D+02 xx 0.251984D+03 0.373402D+02 0.415466D+02 yx 0.164321D+02 0.243498D+01 0.270928D+01 yy 0.212033D+03 0.314201D+02 0.349595D+02 zx 0.166325D+02 0.246468D+01 0.274232D+01 zy -0.360182D+02 -0.533735D+01 -0.593860D+01 zz 0.223550D+03 0.331267D+02 0.368585D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.20118849 0.88481579 -0.35134183 6 1.65769064 -0.47371576 -2.14078491 6 4.10915526 -1.52319592 -1.23528057 6 4.67180447 -1.89738626 1.32234267 6 6.96497783 -2.96558800 2.03032277 6 8.73220626 -3.63791024 0.20270659 6 8.19686206 -3.25578520 -2.34876092 6 5.89853593 -2.21953361 -3.06119335 1 5.45701933 -1.92833502 -5.03650213 1 9.57222614 -3.77035961 -3.77477712 1 10.52408603 -4.45549943 0.76214079 1 7.37464839 -3.26590585 4.01309760 1 3.32736756 -1.36307739 2.75911689 8 1.02309457 -0.68729459 -4.34686827 6 -1.98374211 -1.00613918 0.91263308 6 -3.68923165 -2.37555611 -0.56878375 6 -5.34449067 -4.08749041 0.53924299 6 -5.32847901 -4.44589844 3.14775675 6 -3.64703296 -3.07771793 4.63262767 6 -1.97999850 -1.36946803 3.52103336 1 -0.68240239 -0.30810708 4.69291553 1 -3.62632004 -3.33450905 6.66409800 1 -6.62294131 -5.77527622 4.01289942 1 -6.65547829 -5.13562309 -0.63354616 1 -3.72185345 -2.09897727 -2.59786446 8 1.16887238 2.41566306 1.38114446 1 0.02020870 3.63652579 2.10043992 1 -1.31864170 2.08068407 -1.61182101 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.135504D+01 0.344416D+01 0.114885D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.135504D+01 0.344416D+01 0.114885D+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 0.229189D+03 0.339623D+02 0.377882D+02 aniso 0.824651D+02 0.122201D+02 0.135967D+02 xx 0.259140D+03 0.384006D+02 0.427264D+02 yx 0.330648D+00 0.489969D-01 0.545164D-01 yy 0.176052D+03 0.260882D+02 0.290270D+02 zx 0.174265D+01 0.258234D+00 0.287325D+00 zy -0.115997D+02 -0.171890D+01 -0.191253D+01 zz 0.252376D+03 0.373982D+02 0.416111D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-13\Freq\RB3LYP\6-311+G(2d,p)\C14H12O2\BESSELMAN\23- Jul-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\C14H12O2 benzoin M (PCM=ethanol)\\0,1\C,-0.0975104055 ,-0.460163444,-0.2094685047\C,-0.0583883757,-0.591606119,1.3275141644\ C,1.1157569747,-0.147079884,2.1304415907\C,2.120165002,0.6871185668,1. 6255403931\C,3.1646994627,1.1002777329,2.4445067114\C,3.2291910513,0.6 7221021,3.7670341046\C,2.2387502301,-0.1666210164,4.2764602572\C,1.187 2052305,-0.5667294424,3.4664030988\H,0.4088762746,-1.2111874753,3.8534 936097\H,2.2887222025,-0.504553078,5.3043737387\H,4.0492388899,0.98946 94861,4.4001361207\H,3.9314243767,1.7542861883,2.0475658723\H,2.088394 0365,1.016259632,0.5984941327\O,-1.0441965611,-1.0637504342,1.86940943 11\C,-0.6279180552,0.912186262,-0.6263588612\C,-1.945602747,1.26308101 47,-0.3184870634\C,-2.4542813797,2.4996159543,-0.6979011697\C,-1.65488 53866,3.4013153413,-1.3974423591\C,-0.3460410642,3.0545705056,-1.71369 7271\C,0.1659004334,1.8173129007,-1.3283648991\H,1.1848451252,1.554809 7455,-1.5820522666\H,0.2823169782,3.7462778773,-2.2622722894\H,-2.0520 964612,4.3638771956,-1.6964331736\H,-3.477533181,2.7576211706,-0.45200 27245\H,-2.5758954426,0.5648341035,0.2198678323\O,1.1810636713,-0.7718 956346,-0.7484087965\H,1.0752684058,-0.9659705174,-1.6880293607\H,-0.8 247647679,-1.215356547,-0.5190441722\\Version=ES64L-G16RevC.01\State=1 -A\HF=-691.3681874\RMSD=2.373e-09\RMSF=8.605e-06\ZeroPoint=0.2229683\T hermal=0.236402\ETot=-691.1317854\HTot=-691.1308412\GTot=-691.1874574\ Dipole=0.8167323,0.7352732,-0.7927434\DipoleDeriv=0.7757143,-0.3595099 ,-0.2859915,-0.1339405,0.429354,0.2640819,-0.2535646,0.3166967,0.19939 82,1.8686389,0.7999079,0.4834117,0.7746309,0.5815918,0.122679,0.493831 5,-0.3840547,1.6316697,-0.6249812,-0.2207765,-0.3480013,-0.2437638,-0. 0737337,-0.1712134,-0.5913252,-0.136011,-0.5299773,0.1230364,0.0716991 ,0.2450035,0.1007235,-0.0614081,0.1119807,-0.0323014,-0.0526089,0.0523 185,-0.0338072,0.1489619,-0.1655418,0.1590344,-0.0661329,-0.0536609,-0 .1340463,-0.0452821,-0.2705758,0.0658562,0.1149824,0.0429075,0.1226053 ,-0.0251348,-0.0580077,0.0121283,-0.0482144,0.1007782,-0.3152782,-0.06 59867,0.0093472,-0.0830335,-0.181197,-0.0827113,-0.0232767,-0.1031799, 0.1005864,0.0561259,0.1410601,-0.0769851,0.0548172,-0.0293206,-0.07968 2,0.2894403,0.0767255,0.09884,0.0801302,-0.0902634,0.063515,-0.0785137 ,0.0877588,0.0486989,0.0334151,0.0403291,0.0988105,0.1097599,-0.025823 4,-0.0265828,-0.0312112,0.1184199,0.0809434,-0.0385617,0.0766611,-0.09 84093,-0.0061493,-0.0719433,-0.1051614,-0.0766027,0.1214721,-0.025903, -0.1102767,-0.0207371,0.0295795,-0.0036706,-0.1176895,0.0274564,-0.127 5695,0.0666189,0.0574885,0.0459489,0.0655832,0.07103,0.1594861,-0.0379 134,0.0225589,-0.0167825,0.1357579,0.0632631,0.0190782,0.0656811,0.017 7965,-1.5054773,-0.5898717,-0.0875798,-0.5529685,-0.7338328,-0.023092, 0.1980785,0.3038283,-0.8646375,-0.0358283,-0.0752287,0.1371167,-0.0982 72,0.1317837,-0.2698043,-0.0097927,-0.0597159,-0.1731565,-0.0658708,0. 074377,-0.0762584,0.0852095,-0.0954299,-0.0337728,-0.085293,-0.0574301 ,-0.1195774,0.0995416,-0.0396917,-0.0622655,-0.0532729,-0.0478218,-0.0 270885,-0.0624002,-0.046512,-0.1114362,-0.0592334,-0.0406284,-0.028377 5,-0.0339295,0.0195629,-0.0402463,-0.0228519,-0.0685059,-0.1390374,0.0 157577,0.0136314,-0.0734991,0.0497863,0.0249129,-0.0960382,-0.080814,- 0.1046102,-0.0815857,-0.0349315,0.0299821,-0.1087419,-0.0142411,-0.149 2658,0.0295604,-0.0670053,0.0370573,-0.1840291,-0.0500875,0.0414425,0. 0522001,0.0378548,0.1327794,-0.0086822,0.0530503,0.0042657,0.1581912,0 .0267496,-0.0730307,0.0859817,-0.058121,-0.0000491,0.1111858,0.0824121 ,0.0979511,0.088115,0.0700836,0.0851535,-0.0066533,0.0848361,-0.069649 1,0.0848813,-0.0054427,0.0839864,0.1293458,-0.10291,0.0667455,0.057166 3,0.0640159,0.0828379,0.0223807,0.0663465,0.0130602,0.1379792,0.068199 3,-0.0544974,0.0739555,-0.0733986,0.0318288,0.0677013,0.0679132,0.0757 494,0.1041569,-0.8845844,0.3310476,0.2217374,0.2214009,-0.8031927,-0.1 005229,0.2641117,-0.1217192,-0.6967601,0.2930759,-0.0296563,-0.0764362 ,-0.0392216,0.4678433,0.0188546,-0.0674633,0.0076558,0.2386142,-0.0893 458,-0.0264799,0.0057177,-0.0400723,-0.0963539,-0.0132741,-0.0413387,- 0.0166496,0.0119724\Polar=251.9840612,16.4320794,212.0331537,16.632465 7,-36.0182101,223.550368\Quadrupole=-0.6480328,-4.0360247,4.6840575,-0 .7601093,4.7544448,0.3565858\PG=C01 [X(C14H12O2)]\NImag=0\\0.51643372, 0.08643845,0.46631693,0.00555640,0.03800062,0.45071618,-0.08048224,0.0 0069807,-0.04174892,0.68221572,-0.00218029,-0.07582879,0.00005106,0.20 505999,0.32231597,-0.01770379,-0.02065524,-0.14484948,-0.11795996,-0.0 8982205,0.55228318,0.00601630,-0.00252852,0.00108540,-0.11712738,-0.01 550684,-0.04745832,0.50061034,0.00078206,0.01583350,0.00193411,-0.0178 7946,-0.08649181,-0.00839389,0.21143937,0.31675754,-0.02230951,-0.0071 3958,-0.00946358,-0.03550751,-0.00053294,-0.14883265,0.03257947,-0.128 33199,0.59571767,0.00117587,0.00160155,-0.00050328,-0.02602822,-0.0165 6878,0.00588697,-0.19331457,-0.09471534,0.02355335,0.50125202,0.002028 93,-0.00007483,-0.00061074,-0.01116843,-0.00730407,-0.00064397,-0.1092 7656,-0.15134127,0.04344439,0.21062462,0.32988228,-0.00141205,0.000196 31,-0.00007034,-0.00421563,-0.00998249,0.01592421,0.06046160,0.0681486 0,-0.15275950,0.08351615,-0.13563740,0.70118532,-0.00072310,0.00055518 ,0.00001223,0.00379453,-0.00507073,0.00386754,-0.03916908,-0.03557742, 0.01066928,-0.22336066,-0.06365595,-0.12314727,0.54669220,-0.00012933, -0.00099774,0.00000398,-0.00471919,0.00353388,0.00465422,-0.02247443,- 0.00264400,-0.00883352,-0.08171648,-0.10721393,-0.03651016,0.25674090, 0.35471092,0.00091357,0.00003396,0.00005683,0.00486653,0.00494193,0.00 341532,-0.02492108,-0.02938546,0.05095578,-0.06982761,-0.00291636,-0.1 9355151,0.05495187,-0.13645364,0.62229248,0.00026699,-0.00015177,0.000 04127,-0.00045632,-0.00016623,0.00260265,-0.01098253,-0.00874765,0.019 39993,0.02292466,0.01883877,-0.02380799,-0.11381641,-0.01704403,-0.044 49496,0.55517270,-0.00003432,0.00013070,-0.00007475,-0.00064940,-0.002 09719,0.00194784,-0.00934589,-0.02100296,0.02390512,0.03192867,0.02794 271,-0.00010623,-0.03543472,-0.10803065,0.05536280,0.23354070,0.331181 77,-0.00000513,0.00042499,0.00027469,0.00224992,0.00192206,-0.00158864 ,0.01934718,0.02197333,-0.03744707,-0.06054628,-0.02411022,-0.03811284 ,0.00763485,0.09026631,-0.30225452,0.11657034,-0.10097374,0.63972343,0 .00004128,0.00127433,0.00064714,0.00941813,0.00109683,-0.00020077,0.01 657294,0.02434559,-0.05899868,-0.04936861,-0.02659775,-0.00668071,0.03 139627,-0.00626170,0.06273672,-0.20791141,-0.09974931,0.01295383,0.507 92781,0.00090443,0.00019877,0.00039152,0.00098229,0.00627878,0.0052364 9,0.01419431,0.02502899,-0.02455782,-0.02580867,-0.02137721,-0.0058616 4,0.00558705,-0.00489837,0.04749878,-0.11867083,-0.15754473,0.04059484 ,0.21543864,0.32822615,-0.00111064,-0.00079164,-0.00033028,0.00211419, 0.00522938,-0.00542097,-0.02373890,0.00022365,-0.03494529,-0.00732990, -0.00610858,-0.00146783,0.02756140,0.02454951,-0.00992045,0.06519131,0 .07483654,-0.15258371,0.08711957,-0.14247188,0.68912856,-0.00428471,-0 .00348986,-0.00058616,-0.00502545,0.00624529,-0.03038257,-0.10854443,- 0.02785884,0.01006835,0.02849571,0.00432694,0.02748939,-0.01587702,0.0 0246218,-0.02570785,-0.04052691,-0.03626700,0.01358890,-0.23076612,-0. 06392885,-0.12815791,0.57022715,-0.00258922,0.00024026,-0.00082983,0.0 0323968,0.00778815,-0.01134321,-0.01531462,-0.10391124,0.08015813,-0.0 0750603,-0.00537271,0.02464173,0.00285639,-0.00421366,-0.00084057,-0.0 2381322,-0.00544046,-0.00885985,-0.08064309,-0.10474779,-0.03629353,0. 25548819,0.35167196,-0.00132520,-0.00120263,0.00018070,-0.02771225,-0. 00664794,-0.02289189,-0.02703794,0.05442711,-0.27058692,0.05844408,0.0 4635831,-0.01157384,-0.02706094,-0.00196270,-0.05227435,-0.02227445,-0 .03326627,0.05908315,-0.07583304,-0.00184114,-0.19759101,0.06609253,-0 .12344357,0.60766098,0.00018727,-0.00009612,0.00004448,-0.00300500,0.0 0085041,0.00046034,0.00572205,0.00061069,0.00161568,0.00220111,-0.0018 3720,-0.00159568,-0.00021737,0.00064643,-0.00044718,-0.00001327,-0.003 37351,-0.00434254,-0.01154584,-0.01386350,0.00936910,-0.19582529,-0.12 796908,0.06996414,0.20381820,-0.00000929,0.00012916,0.00014260,0.00033 838,-0.00287077,-0.00111643,-0.00785322,-0.00208670,0.00302886,-0.0013 9655,0.00403488,0.00290548,0.00061664,-0.00048040,-0.00039376,-0.00371 038,0.00529811,0.00034368,-0.00566708,-0.00017506,0.00402858,-0.127110 09,-0.14595681,0.06586033,0.14265907,0.14470182,0.00008332,-0.00000729 ,0.00007834,0.00329117,0.00040492,-0.00074028,0.02151347,0.01789367,-0 .00633262,-0.00223894,0.00227692,-0.00501129,-0.00041157,-0.00037675,- 0.00066745,-0.00409256,0.00053242,-0.00120259,-0.01459185,-0.01166494, 0.01110883,0.06998178,0.06473059,-0.09474513,-0.07417479,-0.07207017,0 .09503706,-0.00038892,-0.00003830,-0.00007368,0.00064237,0.00050112,-0 .00115718,-0.00123164,-0.00455046,-0.00320949,-0.00110383,-0.00015993, 0.00006855,-0.00102244,-0.00547270,0.00021524,0.00507885,-0.00701114,0 .02267587,-0.05395202,-0.00561183,-0.01521731,0.00257461,0.00810729,-0 .02410620,-0.00023572,0.00220712,0.00134745,0.05014627,-0.00011078,-0. 00026152,-0.00000919,-0.00000866,0.00044135,-0.00053089,-0.00449067,0. 00475844,0.00040769,-0.00016823,-0.00082575,-0.00047217,-0.00565125,0. 00261064,0.00208141,0.00191544,-0.00209386,0.01849453,-0.00569506,-0.0 7251399,0.08709190,-0.00065229,0.00647168,-0.00986913,0.00231932,-0.00 253445,-0.00090311,0.00971169,0.06669005,-0.00029096,-0.00015482,0.000 08846,0.00107691,0.00082820,-0.00052318,-0.00418504,-0.00003437,0.0005 9847,0.00012706,-0.00038465,0.00040185,0.00084982,0.00252996,0.0016935 4,-0.00200798,0.00220801,-0.00649491,-0.01529049,0.08706846,-0.3066793 6,0.00051681,0.00632982,-0.01327840,0.00081665,-0.00126340,0.00055034, 0.01799870,-0.09570468,0.32393229,-0.00002101,-0.00006793,0.00000156,- 0.00024377,0.00065218,0.00034584,-0.00012538,0.00039031,0.00063199,0.0 0332289,-0.00248936,-0.00069001,0.00326726,-0.00112084,0.00070346,-0.2 1240611,-0.07002494,-0.12496798,-0.01190275,-0.00562112,-0.01462537,0. 00008712,-0.00540863,0.00163916,-0.00063164,-0.00005789,-0.00065758,-0 .00027181,0.00206704,0.00083787,0.21978332,-0.00009072,0.00007906,0.00 002349,0.00065964,-0.00082940,-0.00033135,0.00017937,-0.00103755,0.000 43918,-0.00265934,0.00444032,0.00359307,0.00759439,0.00731587,0.006371 55,-0.07001392,-0.07084287,-0.04219171,-0.01444390,-0.00082544,-0.0119 4453,-0.00506407,0.00268782,0.00351946,-0.00051756,-0.00032862,-0.0006 6503,0.00229265,-0.00195301,-0.00098015,0.07980780,0.06322437,0.000088 80,0.00010059,0.00003319,0.00049663,-0.00020850,0.00000101,0.00066822, 0.00026086,-0.00065053,-0.00032382,0.00400215,-0.00423534,-0.02381846, -0.00974060,-0.01227183,-0.12494147,-0.04218751,-0.15291007,0.00980534 ,0.00416415,0.01099534,0.00121258,0.00319925,0.00063498,0.00051869,0.0 0015988,0.00030018,0.00021985,-0.00137683,0.00040907,0.13648090,0.0434 0651,0.15743016,-0.00008271,0.00007144,0.00007803,0.00068944,-0.000389 77,0.00111477,-0.00013371,-0.00348049,-0.00488478,-0.01291665,-0.01440 861,0.00991953,-0.19176247,-0.12770008,0.06837581,0.00504088,0.0018505 0,-0.00202124,0.00299795,-0.00220628,-0.00156888,-0.00020398,0.0005744 5,-0.00039679,-0.00031196,0.00040885,0.00023592,0.00012184,0.00004376, -0.00019200,-0.00061052,0.00186221,0.00104394,0.19850706,-0.00005078,0 .00002740,0.00001052,0.00024191,0.00042090,0.00064578,-0.00366037,0.00 488431,-0.00016369,-0.00572000,-0.00186781,0.00400270,-0.12768118,-0.1 4617970,0.06654646,-0.00690800,-0.00201272,0.00212511,-0.00198776,0.00 470973,0.00305424,0.00071326,-0.00028957,-0.00028447,0.00038683,-0.000 71090,-0.00022645,-0.00039005,-0.00014196,0.00008108,0.00206483,-0.002 20277,-0.00105265,0.14125723,0.14629769,-0.00005527,0.00001261,0.00001 529,-0.00038278,-0.00039428,0.00066308,-0.00378883,0.00033581,-0.00119 186,-0.01462810,-0.01236533,0.01056291,0.06849441,0.06657955,-0.095241 03,0.02269230,0.01866327,-0.00655134,-0.00219556,0.00269915,-0.0044883 9,-0.00049089,-0.00030185,-0.00102314,0.00022203,-0.00023429,0.0000329 8,0.00106359,0.00090419,-0.00042291,0.00043328,-0.00144691,0.00089002, -0.07219543,-0.07339994,0.09629787,-0.00109909,-0.00113790,-0.00033524 ,-0.00001875,0.00227655,0.00171513,0.00495553,-0.00614202,0.02203392,- 0.05507391,-0.00680520,-0.01002256,0.00369337,0.00742892,-0.02439532,- 0.00128364,-0.00475812,-0.00338564,-0.00091387,0.00002286,0.00000757,- 0.00148955,-0.00545287,0.00018579,0.00029164,-0.00060733,0.00103855,-0 .00021232,0.00058325,0.00019042,-0.00008514,0.00049000,-0.00107652,-0. 00032772,0.00220198,0.00126629,0.05193427,-0.00223578,0.00040409,0.000 04717,0.00229013,-0.00243820,-0.00073589,0.00240525,-0.00202308,0.0185 5093,-0.00743788,-0.07260786,0.08780116,-0.00104401,0.00776355,-0.0095 5993,-0.00449138,0.00450616,0.00014973,-0.00007689,-0.00081428,-0.0004 5971,-0.00568549,0.00206830,0.00189293,-0.00004028,0.00015764,0.001060 31,0.00057192,-0.00070429,-0.00023483,0.00003091,0.00001809,-0.0005490 6,0.00235710,-0.00237909,-0.00085694,0.01206442,0.06537949,-0.00007993 ,0.00029469,0.00058119,-0.00015900,-0.00117899,0.00005689,-0.00070918, 0.00231835,-0.00575970,-0.00978935,0.09009825,-0.31714837,0.00038914,0 .00623223,-0.01193627,-0.00345701,-0.00005687,0.00038657,-0.00016410,- 0.00054535,0.00044096,0.00087840,0.00196919,0.00170249,-0.00033411,0.0 0011580,-0.00026332,0.00015638,-0.00021179,-0.00014517,0.00018176,0.00 023978,-0.00059215,0.00074933,-0.00104876,0.00060671,0.01475760,-0.096 64158,0.33698767,-0.00162152,-0.01830500,0.02636988,-0.44786678,-0.180 84939,0.20657486,-0.06501010,-0.03700954,0.00311944,0.00375516,0.00330 528,-0.01004732,-0.00362011,-0.00134064,-0.00257247,-0.00099297,-0.000 80484,0.00045883,-0.00185714,-0.00161128,0.00045929,0.00000398,-0.0015 8453,0.00938514,-0.00034513,0.00008094,-0.00101693,-0.00018548,0.00006 112,-0.00052127,-0.00019006,-0.00010744,-0.00023348,-0.00105678,-0.000 44121,-0.00047738,0.00009504,0.00015388,0.00045981,0.51802077,-0.01453 470,0.01007066,0.01040034,-0.18086552,-0.15308432,0.10481978,-0.037418 57,0.00276465,-0.00022791,0.00086686,0.00450981,-0.00226711,-0.0001351 0,-0.00174034,-0.00226026,-0.00023530,-0.00000444,-0.00005657,-0.00097 458,-0.00148588,-0.00071093,0.00099735,-0.00103549,0.00593887,0.000143 89,0.00076787,-0.00092156,-0.00016067,0.00010420,-0.00021145,-0.000176 15,0.00021421,-0.00004706,-0.00019989,-0.00045982,-0.00019788,-0.00029 762,0.00066921,0.00034123,0.23191887,0.13547935,0.03731975,0.02449093, -0.02569731,0.19873624,0.09902681,-0.22028170,-0.00204825,-0.00146373, 0.02625819,-0.00420475,-0.00064930,-0.00131505,-0.00060438,-0.00116839 ,0.00015343,-0.00122993,-0.00121933,0.00060187,0.00194938,-0.00018130, 0.00232640,-0.00362500,0.00171373,-0.00710657,-0.00239616,-0.00147557, 0.00165222,0.00013551,0.00016292,0.00013334,-0.00021459,-0.00002207,0. 00012045,-0.00006317,-0.00013599,-0.00014730,-0.00035818,-0.00019426,- 0.00023996,-0.23467134,-0.12007276,0.23826028,-0.08728250,0.00984586,0 .00831494,0.00188443,0.00383698,-0.01319059,0.00032633,-0.00020020,0.0 0116733,-0.00085375,-0.00024611,0.00024984,0.00009384,0.00020818,0.000 18066,0.00006630,0.00002856,-0.00006083,0.00001272,0.00003369,0.000101 33,0.00037008,0.00014409,-0.00016387,-0.00006262,0.00000860,-0.0000603 1,0.00003653,0.00002181,0.00005729,0.00004336,-0.00002160,-0.00000749, 0.00004853,0.00003335,0.00002196,-0.00050687,0.00006834,-0.00060330,-0 .00284520,0.00031694,0.00286632,0.60065064,0.01636606,-0.14787481,0.01 492609,-0.00289025,-0.00735618,0.02277661,-0.00005803,0.00007873,-0.00 228680,0.00065032,0.00036739,-0.00048683,-0.00019189,-0.00002910,-0.00 018919,-0.00007856,0.00000758,-0.00008711,-0.00022362,-0.00006669,-0.0 0025672,-0.00069081,-0.00045215,0.00059721,0.00013106,0.00001067,0.000 07575,-0.00008451,-0.00003587,-0.00011420,-0.00004262,-0.00001307,-0.0 0002561,-0.00010205,-0.00005908,-0.00002644,0.00000365,0.00014468,0.00 002369,0.00532023,0.00201376,-0.00414714,-0.02866482,0.53009660,-0.008 18504,0.03882556,-0.08386780,-0.00798241,0.03020592,-0.00601266,0.0001 3858,-0.00328689,-0.00095431,-0.00065340,0.00050415,-0.00068876,-0.000 12412,0.00026787,0.00023939,0.00011533,0.00006202,-0.00028102,-0.00056 957,-0.00004877,0.00008369,0.00051724,-0.00030763,0.00045445,0.0000838 6,-0.00006046,0.00004105,-0.00002900,0.00005276,-0.00000390,0.00002886 ,-0.00005825,-0.00002485,-0.00003076,-0.00000523,0.00000131,-0.0002620 1,-0.00033677,-0.00036505,0.00293354,-0.00226380,-0.00295569,-0.142468 13,-0.15527036,0.29220890,-0.00958659,0.01257248,-0.00281944,0.0004837 4,0.00058337,0.00129058,-0.00015607,-0.00018683,-0.00005681,0.00042662 ,0.00008539,-0.00025923,-0.00012641,-0.00014616,-0.00005254,-0.0000303 0,-0.00003277,0.00011703,0.00008550,0.00001776,0.00004000,-0.00011783, -0.00004848,-0.00005055,0.00000738,-0.00000288,0.00003398,-0.00000236, -0.00000633,-0.00000476,-0.00001306,0.00001068,0.00002433,-0.00000084, -0.00000771,-0.00000985,-0.00017409,-0.00008969,0.00027664,-0.00145553 ,0.00075027,-0.00041338,-0.27835316,0.06947689,0.04310573,0.61600820,0 .02596033,-0.00762735,-0.00326319,0.00201330,-0.00021272,-0.00233182,- 0.00007788,-0.00017906,0.00050803,-0.00035247,-0.00012829,0.00011885,0 .00005949,0.00014565,0.00009329,0.00003883,0.00001310,-0.00008501,-0.0 0005164,-0.00005085,0.00004565,0.00024911,0.00012714,0.00002878,-0.000 03407,0.00000833,-0.00002359,0.00002057,0.00001012,0.00002666,0.000017 30,-0.00000761,-0.00000808,0.00001583,0.00001313,0.00000902,0.00007018 ,-0.00003475,-0.00020472,-0.00030848,-0.00040983,0.00111633,0.01824941 ,-0.12722257,0.01974858,-0.03390504,0.61724926,-0.00763376,-0.00019057 ,0.00449560,0.00009456,0.00048025,0.00068040,-0.00022192,0.00002555,0. 00007582,-0.00008395,-0.00005900,0.00001470,0.00001525,0.00010553,-0.0 0000148,0.00000117,0.00000955,-0.00008602,-0.00010595,-0.00004043,-0.0 0000760,0.00005763,-0.00002419,0.00013066,0.00000573,-0.00000394,0.000 00358,-0.00000412,0.00000278,-0.00000967,-0.00000120,-0.00000717,-0.00 001492,-0.00001035,-0.00000857,0.00000017,0.00009322,0.00007400,-0.000 13837,-0.00039685,0.00054511,-0.00041815,0.06569657,0.00122664,-0.0920 8681,-0.15374208,-0.20523863,0.28436895,-0.00331339,-0.00231631,0.0037 8544,-0.00017712,-0.00039720,0.00020709,0.00001711,0.00025163,0.000061 66,-0.00000098,-0.00002295,0.00012756,0.00003358,-0.00002099,-0.000051 40,-0.00000837,-0.00000444,0.00003152,0.00005333,0.00001893,-0.0000160 4,-0.00001081,0.00002836,-0.00005796,-0.00000478,0.00000307,-0.0000139 0,0.00000355,-0.00000300,0.00000238,-0.00000200,0.00000705,-0.00000222 ,0.00000361,0.00000393,0.00000288,0.00006071,0.00003161,0.00005509,0.0 0051465,-0.00025333,0.00003483,-0.01142873,0.03472257,-0.00898831,-0.1 5027738,0.10141045,-0.01547052,0.67660060,0.00130223,0.00440850,-0.000 35742,0.00011055,-0.00052918,0.00027371,-0.00006187,0.00029500,-0.0000 1481,0.00042670,0.00016565,-0.00016825,-0.00004373,-0.00019029,-0.0000 0058,-0.00000725,0.00000339,0.00010744,0.00008700,0.00002618,0.0000146 9,-0.00012674,-0.00001231,-0.00005076,0.00000993,-0.00001868,0.0000136 7,0.00000255,-0.00001261,-0.00000159,-0.00001080,0.00001303,0.00002641 ,0.00000965,-0.00000293,-0.00000736,-0.00019196,-0.00004873,0.00023393 ,-0.00048938,0.00009402,0.00031129,0.07530626,0.00199701,-0.02439827,0 .04529641,-0.27884526,0.08190474,-0.08261679,0.57667466,0.00330893,-0. 00073274,0.00609296,0.00058201,-0.00017039,-0.00121037,0.00004730,0.00 014708,0.00012833,-0.00016437,-0.00005225,0.00008101,0.00003297,0.0000 2384,-0.00000925,-0.00000189,0.00000711,-0.00001218,0.00001455,-0.0000 1207,-0.00000823,0.00001468,0.00001334,-0.00003411,-0.00001191,0.00000 477,-0.00000090,0.00000164,0.00000238,0.00000405,0.00000419,-0.0000029 7,-0.00000688,0.00000142,0.00000293,0.00000215,0.00004827,0.00004072,- 0.00007454,-0.00083955,-0.00010189,0.00030620,-0.02818830,-0.00894528, 0.02157227,0.01050474,0.06189721,-0.09493168,-0.15504167,-0.17124425,0 .27036399,-0.00089177,-0.00153492,0.00054239,-0.00041281,0.00027824,0. 00050227,0.00009380,-0.00002281,-0.00012887,-0.00037361,-0.00011361,0. 00017389,0.00004458,0.00015272,-0.00004118,0.00000266,-0.00000296,-0.0 0008181,-0.00006263,-0.00002072,-0.00004582,0.00006062,-0.00005909,0.0 0004557,-0.00000689,0.00002223,-0.00000887,-0.00001104,0.00001239,-0.0 0000289,0.00000616,-0.00001109,-0.00002667,-0.00001477,-0.00000060,0.0 0000475,0.00020583,0.00005367,-0.00018360,0.00043827,-0.00015039,-0.00 027715,-0.05454568,-0.01475712,0.02378941,0.05752864,-0.03981530,0.000 43630,-0.18769667,-0.03572235,0.06040888,0.61272283,-0.00095172,-0.001 63500,0.00096204,0.00029606,0.00001901,-0.00154939,0.00001536,0.000090 22,0.00038328,-0.00006251,-0.00004265,0.00003494,0.00001642,-0.0000213 5,0.00004757,0.00001982,0.00000160,0.00004231,0.00007153,0.00001715,0. 00003572,0.00007218,0.00009461,-0.00009731,-0.00002187,0.00000179,-0.0 0001419,0.00001830,-0.00000228,0.00001984,0.00000792,0.00000325,0.0000 1015,0.00002176,0.00001182,0.00000326,-0.00004878,-0.00002147,-0.00008 608,-0.00006212,-0.00026775,0.00050233,-0.01556041,-0.00229961,0.00356 980,0.00025923,-0.04144246,0.02229920,-0.09084307,-0.20073308,0.094967 97,-0.09439052,0.63828995,0.00025557,0.00087761,-0.00173414,-0.0001997 2,-0.00002591,0.00063375,-0.00002094,-0.00005398,-0.00013813,0.0002457 1,0.00003781,-0.00013036,-0.00004258,-0.00006163,0.00001859,-0.0000044 4,-0.00000067,0.00002543,-0.00000735,0.00001587,0.00001025,-0.00006995 ,-0.00002597,0.00001655,0.00001469,-0.00001115,0.00001246,-0.00000227, -0.00000656,-0.00000780,-0.00000524,0.00000114,0.00001075,-0.00000106, -0.00000480,-0.00000533,-0.00009237,-0.00000665,0.00010743,0.00005774, 0.00012411,-0.00018741,0.02427933,0.00350537,-0.01690667,-0.01776618,0 .03678494,-0.00213719,0.08567814,0.07551534,-0.13009418,-0.12916019,-0 .19642649,0.27233506,-0.00180223,-0.00051761,0.00481167,0.00011469,-0. 00106033,-0.00122334,-0.00002882,0.00001292,0.00011534,0.00022739,-0.0 0000951,-0.00001723,-0.00000709,-0.00005569,-0.00003788,-0.00002942,-0 .00001378,0.00004900,0.00004497,0.00003167,0.00003452,-0.00003240,0.00 007620,-0.00004699,0.00000470,-0.00001607,-0.00000926,0.00001065,-0.00 001033,-0.00000225,-0.00000454,0.00000815,0.00000721,0.00000830,-0.000 00082,0.00000124,-0.00002564,-0.00002664,0.00035203,-0.00051784,0.0002 6217,0.00053496,0.05702799,-0.00142082,-0.01717391,-0.03949711,0.03283 403,-0.00270950,-0.03628989,-0.05235595,0.03980194,-0.30005421,0.08238 606,0.04777564,0.63226062,-0.00182504,0.00078071,0.00358490,-0.0002334 2,-0.00078886,-0.00023373,0.00008748,0.00027510,0.00007864,-0.00050523 ,-0.00007115,0.00032906,0.00008214,0.00016125,-0.00011142,-0.00000590, -0.00003391,-0.00002691,0.00003508,0.00001283,-0.00004772,0.00008728,- 0.00003574,-0.00007121,-0.00002248,0.00003054,-0.00002751,-0.00000505, 0.00001412,0.00000604,0.00000457,-0.00000252,-0.00003066,-0.00000585,0 .00000432,0.00000969,0.00029733,-0.00000367,-0.00016803,0.00021062,-0. 00004557,0.00022682,-0.04195774,-0.04094290,0.03695746,0.03255295,-0.0 2989576,-0.00104143,-0.01218080,0.04933233,-0.01424320,0.02777641,-0.1 3275977,0.02131399,-0.03339723,0.60013365,0.00507038,0.00239542,0.0042 7419,0.00072562,-0.00087870,-0.00028357,0.00002169,0.00018854,0.000128 99,-0.00007577,0.00001990,0.00007462,0.00000911,-0.00004831,-0.0000563 7,-0.00002309,-0.00000887,0.00005492,0.00008469,0.00000766,0.00000126, -0.00005514,0.00004494,-0.00007647,-0.00000774,0.00000310,0.00000347,0 .00000456,-0.00000526,0.00000095,-0.00000030,0.00000378,0.00000160,0.0 0000540,0.00000387,0.00000220,0.00001031,0.00004756,-0.00014084,-0.000 35406,0.00004331,0.00010697,0.00053718,0.02265123,-0.00410814,-0.00299 230,-0.00080482,-0.00484075,0.02171526,-0.00026275,0.00069905,0.073259 64,0.00160398,-0.09194376,-0.16511362,-0.20158932,0.28987678,0.0144002 7,0.00565218,-0.00795081,-0.00062047,0.00179852,0.00318650,0.00003970, -0.00046285,-0.00067752,-0.00048840,0.00023690,-0.00019229,-0.00002016 ,0.00013912,0.00009181,0.00003636,0.00002895,-0.00017804,-0.00024668,- 0.00008718,-0.00005877,-0.00002027,-0.00016335,0.00026388,0.00002420,- 0.00000360,0.00004057,-0.00003006,0.00001191,-0.00002711,0.00000300,-0 .00003016,-0.00002132,-0.00003597,-0.00001486,-0.00000546,-0.00028961, 0.00022609,-0.00125473,0.00116824,-0.00015143,-0.00159118,-0.18390335, -0.08416199,0.08162424,-0.03549241,-0.01290013,0.02162717,-0.00177004, -0.00767777,0.00179705,-0.01114481,0.03390146,-0.00866015,-0.14891372, 0.09987130,-0.01524513,0.66951828,-0.01092984,-0.02343983,0.01804298,0 .00110636,-0.00200364,-0.00454916,-0.00012111,-0.00017412,0.00062925,0 .00006554,0.00008294,-0.00001089,0.00004640,-0.00000885,0.00015884,0.0 0003200,0.00003622,-0.00003821,-0.00003244,-0.00002653,0.00006322,0.00 015130,0.00019171,0.00001423,-0.00002463,-0.00001227,-0.00001833,0.000 02943,-0.00000553,0.00002007,0.00001118,-0.00000389,0.00000990,0.00002 248,0.00001027,0.00000647,0.00010579,-0.00019860,0.00027516,-0.0015330 4,0.00036794,0.00169271,-0.03389120,-0.19017956,0.07012477,-0.05032506 ,0.04784010,0.00096529,-0.00821331,-0.05447333,0.02449907,0.07438473,0 .00252244,-0.02433827,0.04322991,-0.27138967,0.07994550,-0.08917083,0. 57471132,0.00217483,0.00956184,-0.00187089,-0.00037999,0.00001021,0.00 133558,-0.00016194,0.00000426,-0.00034816,-0.00053349,0.00004102,0.000 33248,0.00006485,0.00024305,-0.00021514,-0.00002682,-0.00008997,-0.000 07513,-0.00006615,0.00001740,-0.00003666,0.00013931,-0.00008436,0.0000 1519,0.00000214,0.00000957,-0.00003232,-0.00001438,0.00002447,-0.00000 802,-0.00000727,0.00000184,-0.00004266,-0.00002709,-0.00001125,0.00001 000,-0.00017954,0.00015490,-0.00040225,0.00050389,0.00021054,-0.000471 63,0.05914571,0.08930946,-0.12790202,0.03857881,-0.01295198,0.00088090 ,0.00218218,0.02440254,-0.01845275,-0.02679236,-0.00958770,0.02222370, 0.01008881,0.06022918,-0.09532808,-0.15279402,-0.17054678,0.27102292,- 0.00239636,0.00141128,-0.00080182,-0.00022018,0.00009762,-0.00014590,- 0.00005744,0.00000955,0.00000841,-0.00006611,0.00002657,0.00011840,0.0 0004104,0.00003445,-0.00010309,-0.00002716,-0.00003341,0.00000428,0.00 001580,0.00001644,-0.00000322,0.00003326,0.00001934,-0.00001805,0.0000 0242,-0.00000239,-0.00001801,0.00000114,0.00000194,-0.00000207,-0.0000 0543,0.00000859,-0.00001060,-0.00000950,-0.00000082,0.00000492,0.00012 281,0.00007056,-0.00034174,0.00006316,-0.00001230,0.00007334,-0.013589 00,0.00360900,0.00472770,0.00024876,-0.00211658,0.00323733,0.00041587, -0.00039561,-0.00031441,0.00194779,0.00258656,0.00078014,-0.00638685,0 .00108511,0.00314919,-0.30226710,0.06421364,0.06765796,0.32127368,-0.0 0089823,-0.00032522,-0.00126560,-0.00004449,0.00031983,0.00055381,-0.0 0003714,-0.00005490,-0.00005223,0.00008301,-0.00010612,-0.00002640,0.0 0000882,0.00000518,-0.00002985,-0.00001743,0.00001132,-0.00001600,-0.0 0002759,-0.00000905,-0.00001150,-0.00002243,-0.00001775,0.00004646,0.0 0000869,-0.00000161,0.00000220,-0.00000302,-0.00000232,-0.00000770,-0. 00000480,0.00000231,-0.00000413,-0.00000822,-0.00000723,-0.00000520,0. 00008203,0.00028385,0.00026540,0.00022455,0.00001948,-0.00036165,-0.01 836929,0.01032210,0.00371655,-0.00144129,-0.00177981,0.00436178,-0.000 29259,-0.00098063,0.00012043,0.00197545,-0.00319475,0.00415047,0.02713 715,-0.00260262,-0.00702138,0.06422981,-0.07088201,-0.00823986,-0.0719 5536,0.07073701,-0.00034408,-0.00149451,-0.00287778,0.00009360,0.00075 650,0.00004677,0.00000992,-0.00011953,0.00002870,0.00015365,0.00016058 ,-0.00043459,-0.00006677,-0.00013174,0.00024220,0.00007032,0.00005492, -0.00000581,-0.00004478,-0.00002912,0.00003119,-0.00004271,-0.00003036 ,0.00006997,0.00000758,-0.00001715,0.00003016,0.00000167,-0.00000613,0 .00000916,0.00000658,-0.00000438,0.00003612,0.00000944,0.00000820,-0.0 0000535,-0.00057289,0.00014064,-0.00087171,-0.00008910,-0.00012257,-0. 00005616,0.01483411,-0.00476075,0.00056037,0.00285044,0.00443545,0.003 37560,-0.00034865,0.00031054,-0.00094690,0.00091432,0.00393141,0.00513 716,-0.00905149,0.00225786,0.00558486,0.06806648,-0.00794310,-0.058606 70,-0.07482823,0.00630712,0.05153596,0.00036282,0.00043248,-0.00036472 ,-0.00000805,0.00007427,0.00009133,-0.00000106,0.00000483,0.00000033,0 .00001068,0.00000271,-0.00000949,0.00000024,-0.00000639,0.00000426,0.0 0000028,0.00000204,0.00000236,0.00000167,-0.00000112,0.00000042,-0.000 00049,-0.00000093,-0.00000124,-0.00000056,0.00000035,0.00000095,0.0000 0009,-0.00000036,0.00000076,0.00000030,0.00000030,0.00000123,-0.000000 29,0.00000004,-0.00000124,-0.00001012,0.00000320,-0.00000127,0.0000450 7,-0.00004227,-0.00002441,0.00080774,0.00331284,0.00071658,-0.00057630 ,0.00063225,-0.00044983,-0.00394106,0.00343455,0.00252755,-0.01234156, -0.02064276,0.01535386,-0.15007360,-0.09887052,0.08696334,0.01026871,0 .00884393,-0.00656483,0.00038607,-0.00111232,-0.00113400,0.15508653,-0 .00122050,-0.00015687,0.00089635,0.00007735,-0.00016686,-0.00071960,0. 00001236,0.00005989,0.00012834,-0.00000931,-0.00001511,0.00001512,0.00 000296,-0.00001092,0.00002051,0.00000842,0.00000175,0.00001793,0.00002 915,0.00000713,0.00001186,0.00002653,0.00002396,-0.00003986,-0.0000089 7,0.00000176,-0.00000540,0.00000538,0.00000050,0.00000833,0.00000326,0 .00000140,0.00000480,0.00000916,0.00000505,0.00000196,-0.00004505,-0.0 0001671,-0.00001033,-0.00019088,-0.00003156,0.00032557,0.00380256,-0.0 0273866,0.00330721,0.00071092,-0.00042820,-0.00052118,0.00268850,0.001 74506,0.00158555,0.00581781,0.00899125,-0.00461329,-0.09877342,-0.1680 6193,0.09645262,-0.01740213,-0.01373231,0.01427923,-0.00055627,0.00049 864,-0.00193939,0.10561460,0.17413494,0.00046858,0.00011585,-0.0001090 9,0.00000281,0.00008119,0.00029147,0.00000262,0.00000336,-0.00006491,- 0.00001117,0.00000123,0.00001038,0.00000523,0.00001108,-0.00001126,-0. 00000304,-0.00000048,-0.00001336,-0.00001398,-0.00000596,-0.00000931,- 0.00000613,-0.00001460,0.00001738,0.00000122,0.00000228,0.00000141,-0. 00000339,0.00000090,-0.00000252,-0.00000088,-0.00000054,-0.00000351,-0 .00000696,-0.00000071,-0.00000061,0.00002632,0.00000291,0.00001782,0.0 0004154,-0.00003786,-0.00009886,0.00053148,0.00318128,0.00540177,-0.00 046356,-0.00052468,-0.00058906,0.00283133,0.00128085,0.00569892,0.0030 9260,0.00505176,0.00014882,0.08701471,0.09642609,-0.11322852,0.0055424 6,0.00490045,-0.00083278,-0.00141949,-0.00174469,-0.00283919,-0.096055 57,-0.10712291,0.10996463,-0.00010476,0.00001646,-0.00034503,-0.000106 71,0.00002076,0.00019166,-0.00000304,-0.00002561,-0.00003291,-0.000006 50,-0.00000558,0.00001504,0.00000472,0.00001321,-0.00001269,-0.0000034 2,-0.00000192,-0.00000824,-0.00000952,-0.00000141,-0.00000474,0.000002 75,-0.00000317,0.00001141,0.00000212,0.00000035,-0.00000177,-0.0000013 5,0.00000074,-0.00000206,-0.00000115,0.00000025,-0.00000314,-0.0000028 9,-0.00000104,0.00000065,0.00003054,-0.00000022,0.00003120,0.00013630, 0.00000293,-0.00006881,-0.00096539,-0.00061558,0.00027549,-0.00096262, -0.00169800,0.00362526,0.01078183,-0.01740357,0.00530362,-0.09483791,0 .09252416,-0.02152001,-0.00600802,0.02743260,-0.00924844,-0.00421942,0 .00132498,0.00360578,-0.00037645,0.00125040,-0.00039688,0.00080431,-0. 00109517,-0.00127071,0.09497720,-0.00018553,0.00008261,-0.00034672,-0. 00011404,0.00002448,-0.00014661,0.00001286,-0.00000599,0.00004158,0.00 000635,-0.00000113,-0.00001834,-0.00000057,-0.00000979,0.00002186,0.00 000658,0.00000533,0.00000431,0.00000594,0.00000090,0.00000650,0.000012 14,0.00000938,-0.00000925,-0.00000246,-0.00000043,-0.00000182,0.000002 18,-0.00000011,0.00000405,0.00000184,0.00000050,0.00000370,0.00000372, 0.00000178,-0.00000042,-0.00003380,-0.00000229,-0.00001056,0.00008537, -0.00004118,0.00008251,-0.00051587,0.00017342,-0.00029092,-0.00236725, 0.00026939,0.00393751,0.00919780,-0.01353435,0.00441667,0.09247952,-0. 27367779,0.07545231,0.00093411,-0.00285884,0.00252689,0.00198612,0.002 54244,0.00148867,-0.00003910,-0.00024422,0.00020500,-0.00038866,-0.000 00223,-0.00173441,-0.10100550,0.28798413,-0.00031305,-0.00003280,-0.00 082575,-0.00004055,0.00006948,0.00022866,-0.00000677,-0.00008468,-0.00 003642,0.00001648,0.00001210,-0.00003164,-0.00000506,0.00000051,0.0000 0828,0.00000025,0.00000325,-0.00001162,-0.00001783,-0.00000802,-0.0000 0010,-0.00000307,-0.00000242,0.00002707,0.00000415,-0.00000140,0.00000 257,-0.00000149,0.00000038,-0.00000219,-0.00000107,-0.00000029,0.00000 013,-0.00000292,-0.00000129,-0.00000052,-0.00000695,-0.00000356,0.0000 0480,0.00008203,0.00004231,-0.00009670,0.00040616,-0.00045371,-0.00086 076,0.00393375,0.00366660,0.00394051,-0.00698117,0.01391276,-0.0006673 4,-0.02157443,0.07559472,-0.06362572,0.00307365,-0.00718706,0.00548708 ,0.00328259,0.00185782,0.00527583,0.00020554,-0.00029613,0.00023130,-0 .00160714,-0.00147824,-0.00280574,0.02127311,-0.08419836,0.05636062,-0 .00008693,-0.00041258,0.00017956,-0.00000070,0.00002582,0.00039132,-0. 00000563,-0.00003149,-0.00008712,0.00000323,0.00000609,0.00000130,-0.0 0000210,0.00001080,-0.00001780,-0.00000674,-0.00000248,-0.00001205,-0. 00001750,-0.00000539,-0.00001079,-0.00001869,-0.00001624,0.00002497,0. 00000523,0.00000070,0.00000302,-0.00000437,0.00000070,-0.00000606,-0.0 0000247,-0.00000082,-0.00000392,-0.00000533,-0.00000267,0.00000023,0.0 0003181,0.00000352,0.00001513,0.00004756,0.00006009,-0.00018119,0.0019 7263,0.00266221,0.00074406,-0.00692092,0.00106516,0.00320590,-0.303003 59,0.06439717,0.06507507,-0.01256228,0.00615938,0.00287757,0.00051458, -0.00224887,0.00335120,0.00039776,-0.00037518,-0.00029674,-0.00019030, -0.00008349,-0.00027905,-0.00071647,0.00037308,0.00014830,0.00047791,- 0.00068137,-0.00123630,0.32009662,0.00079828,0.00062776,-0.00021206,-0 .00000017,0.00002235,-0.00045838,0.00000174,0.00001676,0.00006862,-0.0 0000007,0.00000088,-0.00000022,0.00000040,-0.00001001,0.00001214,0.000 00542,-0.00000097,0.00001156,0.00001684,0.00000496,0.00001008,0.000018 81,0.00001438,-0.00002567,-0.00000447,-0.00000045,-0.00000227,0.000003 38,0.00000036,0.00000533,0.00000161,0.00000122,0.00000345,0.00000453,0 .00000306,0.00000089,-0.00002107,-0.00001779,0.00000426,-0.00011893,-0 .00002018,0.00018916,0.00213805,-0.00340590,0.00427335,0.02749536,-0.0 0265956,-0.00687565,0.06425372,-0.07208415,-0.00705066,-0.02040208,0.0 0919148,0.00464079,-0.00156221,-0.00120291,0.00435773,-0.00036856,-0.0 0110144,0.00021650,-0.00008055,-0.00007223,-0.00043367,-0.00100040,0.0 0028019,0.00030701,0.00003280,0.00024299,-0.00190939,-0.07068776,0.070 28788,-0.00024190,-0.00002293,0.00033329,0.00000706,0.00003960,-0.0000 0131,-0.00000272,0.00000573,-0.00000928,0.00000547,0.00000317,-0.00000 140,0.00000008,-0.00000335,-0.00000253,-0.00000137,-0.00000105,0.00000 147,0.00000283,-0.00000124,-0.00000183,-0.00000262,0.00000005,-0.00000 224,-0.00000025,0.00000095,0.00000051,-0.00000071,0.00000039,-0.000000 04,-0.00000048,0.00000079,0.00000031,-0.00000060,0.00000049,0.00000030 ,0.00000368,-0.00000148,0.00001069,-0.00001476,0.00001732,-0.00002301, 0.00117377,0.00404671,0.00529478,-0.00893147,0.00252751,0.00548270,0.0 6503936,-0.00725151,-0.05704135,0.01520767,-0.00469712,0.00023812,0.00 298265,0.00465488,0.00386169,-0.00028915,0.00010232,-0.00081459,-0.000 28965,-0.00043909,-0.00077132,0.00074801,-0.00019004,-0.00006466,-0.00 158371,-0.00165509,-0.00258159,-0.07241462,0.00476611,0.04920490,0.000 03735,-0.00114867,-0.00100373,-0.00199230,-0.00018064,0.00048274,0.000 14460,0.00009978,0.00002330,-0.00006337,-0.00003728,0.00009683,0.00003 565,0.00001581,0.00003035,0.00002541,0.00001382,0.00000224,0.00001369, 0.00002719,-0.00000620,0.00006633,0.00002096,-0.00004484,-0.00000773,0 .00000463,-0.00002918,0.00000478,0.00000187,0.00001172,0.00000693,0.00 000129,0.00000051,0.00001307,0.00000700,0.00000396,0.00002793,-0.00001 391,0.00001598,0.00167278,-0.00030289,-0.00001837,-0.01260616,-0.02046 227,0.01480554,-0.15164231,-0.09964492,0.08525880,0.01083247,0.0088712 2,-0.00650911,0.00067750,0.00329248,0.00090821,-0.00044107,0.00070800, -0.00047965,-0.00426812,0.00347355,0.00221405,-0.00062770,-0.00106157, 0.00081207,-0.00003938,-0.00025372,-0.00026957,0.00032964,0.00049688,- 0.00031931,0.00037718,-0.00107760,-0.00114895,0.15720576,0.00018964,0. 00003980,-0.00146333,0.00037191,0.00009575,0.00043726,-0.00006761,-0.0 0005037,-0.00010830,0.00000395,0.00000722,-0.00002832,-0.00000639,0.00 001266,-0.00000782,-0.00000398,-0.00000042,-0.00001686,-0.00002728,-0. 00000812,-0.00000862,-0.00001430,-0.00001795,0.00003979,0.00000534,0.0 0000095,0.00000427,-0.00000450,0.00000144,-0.00000529,-0.00000143,-0.0 0000160,-0.00000283,-0.00000536,-0.00000329,-0.00000055,0.00000950,0.0 0000721,-0.00001058,0.00032770,-0.00036310,0.00008663,0.00460945,0.008 87375,-0.00411593,-0.09981754,-0.16977649,0.09404853,-0.01778780,-0.01 361501,0.01438535,0.00398963,-0.00251267,0.00320020,0.00063858,-0.0004 4562,-0.00047935,0.00272522,0.00140491,0.00141618,0.00047105,0.0003355 5,-0.00012748,-0.00026550,-0.00016067,-0.00036076,-0.00085141,-0.00074 273,0.00065528,-0.00052728,0.00046393,-0.00199722,0.10670230,0.1763375 1,-0.00151454,0.00079704,-0.00286313,-0.00074770,0.00009889,0.00071151 ,0.00009861,-0.00022027,-0.00007036,-0.00003071,-0.00000406,-0.0000250 1,-0.00001104,0.00001393,0.00002200,0.00000415,0.00000115,-0.00001285, -0.00001934,0.00000137,0.00000362,0.00001022,-0.00000291,0.00001782,0. 00000171,0.00000505,0.00000072,-0.00000186,0.00000154,-0.00000035,0.00 000158,-0.00000143,0.00000044,-0.00000118,-0.00000085,-0.00000139,-0.0 0002137,-0.00000879,-0.00002968,0.00045944,0.00027597,-0.00049736,0.00 430345,0.00420045,0.00002364,0.08575508,0.09431488,-0.10989975,0.00536 175,0.00479026,-0.00039901,0.00054816,0.00329689,0.00578038,-0.0002927 0,-0.00056754,-0.00056459,0.00250608,0.00133778,0.00495718,0.00013901, 0.00033231,0.00007405,-0.00028237,-0.00035052,-0.00086817,0.00028366,0 .00019414,-0.00005915,-0.00141647,-0.00175563,-0.00296278,-0.09487013, -0.10568185,0.10638601,-0.19227102,0.01399598,0.00855166,-0.00673494,0 .00107133,0.00573442,0.00068126,-0.00102165,0.00118152,-0.00058092,-0. 00180865,-0.00035155,0.00032904,0.00028188,-0.00030961,-0.00008626,0.0 0001861,0.00007173,0.00007019,0.00013808,0.00005779,0.00076058,0.00008 342,-0.00011701,-0.00005341,0.00004271,-0.00014234,0.00003805,0.000055 80,0.00007002,0.00001749,0.00001318,-0.00005534,0.00005323,-0.00001339 ,0.00001729,-0.00013058,0.00017173,-0.00100441,0.00077090,0.00080218,0 .00428119,-0.02539383,0.01047279,0.01152089,0.00114165,0.00665845,-0.0 0202654,-0.00180799,-0.00085067,0.00066607,0.00023556,0.00036130,-0.00 018940,0.00060182,0.00039711,-0.00048438,-0.00173890,-0.00322222,0.001 37169,0.00138220,0.00014258,-0.00076307,-0.00001004,0.00030266,-0.0001 1098,0.00006769,0.00013962,-0.00009793,-0.00039781,0.00058756,-0.00030 895,0.00041757,-0.00043373,0.00010298,0.30863850,0.02250154,-0.0632967 9,-0.01227813,0.00217362,-0.00095396,-0.00074830,-0.00022622,0.0000968 3,-0.00014363,-0.00122956,-0.00255384,-0.00034633,0.00024156,0.0003944 8,-0.00084977,-0.00030374,-0.00005316,-0.00001989,0.00001655,0.0000494 6,-0.00008336,-0.00006156,0.00004204,0.00008900,0.00006034,0.00002572, -0.00003066,0.00000991,-0.00001803,-0.00005079,-0.00002511,0.00002179, -0.00010465,-0.00001476,-0.00006235,0.00001172,-0.00022874,-0.00025752 ,-0.00178014,0.00149556,0.00121419,-0.00024173,0.03606814,-0.00551017, -0.01418269,-0.00065355,-0.00625432,0.00264309,0.00226193,-0.00000883, -0.00027468,0.00041243,-0.00054172,0.00012857,0.00178922,0.00066639,-0 .00106952,-0.00147099,-0.00042868,0.00067400,0.00243186,-0.00058571,-0 .00086471,-0.00015461,-0.00006064,0.00003434,0.00016828,-0.00019779,-0 .00001601,0.00034073,-0.00058051,0.00018163,0.00010115,0.00008597,-0.0 0032118,-0.03828405,0.09116082,0.06020381,-0.02422294,-0.10588420,0.04 323005,-0.01077755,-0.00579804,-0.00321514,0.00118882,-0.00039806,-0.0 0137330,-0.00360627,-0.00225273,0.00063848,0.00000304,-0.00076479,-0.0 0034103,0.00031254,-0.00043052,-0.00051709,-0.00056507,-0.00021671,-0. 00001343,0.00000764,0.00136512,0.00014158,0.00002156,0.00015637,0.0000 1621,-0.00005001,-0.00012375,-0.00009415,0.00005040,-0.00011405,-0.000 08453,-0.00012198,0.00000370,-0.00046983,-0.00023151,-0.00241804,0.000 84226,0.00573879,-0.01328927,-0.00289054,-0.00047182,0.00522657,0.0006 0675,-0.00023979,0.00136415,0.00010909,0.00106385,-0.00060411,-0.00082 525,-0.00011528,0.00033487,-0.00054565,-0.00089053,0.00109347,0.001666 10,0.00243925,-0.00073046,-0.00190774,-0.00015406,-0.00011737,0.000096 33,-0.00020207,0.00006920,-0.00012454,-0.00004834,-0.00003635,0.000008 45,-0.00019765,-0.00015359,-0.00007334,0.00025304,-0.00003317,-0.00606 250,0.12478279,0.60242862,-0.00390770,0.01094207,0.04566042,-0.0061180 3,0.00223206,-0.00142289,0.00046026,-0.00031330,0.00010832,-0.00027078 ,-0.00070202,0.00001468,0.00022949,0.00008867,-0.00003191,-0.00002162, 0.00009541,-0.00013106,-0.00011012,-0.00002381,-0.00009245,0.00014537, -0.00003401,0.00010441,-0.00002701,0.00002239,-0.00005095,-0.00000005, 0.00000592,-0.00000317,-0.00001512,0.00001902,-0.00003302,-0.00000362, -0.00002501,0.00000023,0.00012667,0.00039913,-0.00031394,-0.00042075,- 0.00141012,0.00249940,0.00020685,0.00034919,-0.00003136,-0.00044068,-0 .00000100,-0.00021912,-0.00001068,-0.00031076,0.00011012,0.00028046,0. 00000576,-0.00010174,-0.00022192,0.00021483,-0.00008176,0.00035163,0.0 0011917,-0.00012075,0.00013072,-0.00002747,-0.00001200,0.00000124,-0.0 0000943,0.00003812,0.00001078,-0.00000918,0.00000951,0.00002626,-0.000 00101,0.00003162,0.00000533,-0.00000101,0.00003754,-0.04788193,-0.0128 3097,-0.09033259,0.05654598,-0.00130516,-0.00268987,-0.00853691,-0.000 17559,0.00030890,0.00029133,0.00019782,-0.00009375,0.00044108,-0.00046 156,-0.00058193,0.00010312,0.00006916,0.00001434,-0.00019040,-0.000056 39,0.00000071,0.00004006,0.00007989,0.00002703,0.00000675,0.00002657,0 .00012513,-0.00015953,-0.00002031,-0.00000337,-0.00001320,0.00001340,- 0.00000018,0.00000968,-0.00000750,0.00002185,-0.00001081,0.00001241,-0 .00001006,-0.00000138,0.00001536,0.00017690,-0.00051142,-0.00008952,-0 .00030051,0.00043882,0.00022365,-0.00016381,-0.00121375,0.00046805,-0. 00002131,0.00021759,-0.00013393,0.00047417,-0.00010366,-0.00049038,0.0 0009530,0.00002190,-0.00003321,-0.00035217,0.00043932,0.00072404,0.000 36989,-0.00008511,-0.00058515,-0.00165313,-0.00012583,0.00002962,0.000 09330,-0.00002624,-0.00009314,0.00004726,-0.00000889,-0.00007207,0.000 03420,-0.00003775,-0.00010342,0.00000299,0.00000797,-0.00058203,-0.023 02052,-0.09696200,0.00205518,0.02612451,-0.00348176,-0.00242415,-0.015 73659,0.00311120,0.00018611,0.00120307,-0.00035725,-0.00012384,0.00038 686,-0.00005027,-0.00004349,-0.00006177,0.00013402,-0.00012216,0.00005 747,0.00002841,0.00006860,-0.00005467,-0.00007829,-0.00008608,0.000024 79,0.00012178,0.00007773,0.00012198,-0.00000006,-0.00001154,-0.0000001 9,0.00001515,-0.00000336,0.00000664,-0.00000425,0.00001410,0.00000901, -0.00000161,0.00000603,0.00000224,-0.00025860,-0.00007779,-0.00034302, 0.00012817,0.00010990,-0.00077294,-0.00128185,-0.00053998,0.00127222,- 0.00014785,0.00067061,-0.00025475,-0.00022179,-0.00010891,0.00007496,0 .00006598,0.00008532,-0.00006029,-0.00016663,0.00003397,-0.00013189,0. 00006961,0.00003699,-0.00006600,-0.00006740,-0.00008371,0.00030679,0.0 0000388,0.00005086,-0.00002228,-0.00000712,0.00003905,0.00001419,-0.00 005197,0.00006366,-0.00001996,0.00004496,-0.00002812,0.00002361,-0.039 88309,-0.10387365,-0.48235578,0.04419596,0.10489789,0.49455949,-0.1485 7529,-0.11376235,-0.04914965,-0.00259780,-0.00433115,-0.00380069,0.000 25069,0.00027922,-0.00044441,0.00007552,-0.00013746,0.00019626,0.00006 859,-0.00001460,-0.00004572,-0.00001220,0.00003772,-0.00001702,0.00001 197,0.00004862,-0.00006954,-0.00008362,-0.00003181,0.00008623,0.000027 93,0.00002072,-0.00005136,-0.00000530,-0.00001775,-0.00001832,-0.00000 586,0.00000605,-0.00001078,-0.00000417,-0.00000408,0.00000078,0.000064 73,0.00024071,0.00007718,0.00125353,0.00119927,0.00355932,0.00878828,0 .00736813,0.00137097,-0.00010451,0.00161084,-0.00027919,0.00042618,-0. 00098904,0.00082020,0.00071196,0.00056803,-0.00038301,-0.00048132,0.00 041529,-0.00074619,-0.00073868,0.00067848,0.00023538,0.00015486,0.0002 6425,0.00014353,-0.00005677,0.00008014,-0.00011190,-0.00001663,-0.0000 2769,-0.00007218,-0.00000894,-0.00003362,0.00002971,-0.00020579,-0.000 22915,-0.00040401,-0.03811809,-0.01458897,0.00131152,0.00092898,0.0002 9421,-0.00185935,0.17825177,-0.11799068,-0.17516128,-0.06016990,-0.000 91061,0.00138660,0.00267310,-0.00002636,0.00015683,0.00018011,0.000060 42,0.00005158,0.00003262,0.00001504,0.00001069,-0.00000212,0.00001998, 0.00001789,-0.00003613,-0.00003766,-0.00004407,-0.00001956,0.00009520, -0.00005289,0.00015893,0.00000451,0.00001126,-0.00002249,-0.00000473,0 .00000284,0.00000237,-0.00000163,0.00000326,-0.00000283,-0.00000371,-0 .00000016,0.00000121,0.00011864,-0.00001084,0.00005324,0.00166211,0.00 100061,0.00096669,-0.01551669,-0.02573555,-0.00577629,-0.00124918,0.00 130000,0.00116361,0.00020695,-0.00013964,0.00081964,0.00013870,-0.0001 7754,-0.00019506,-0.00008658,0.00008236,0.00143292,0.00253419,-0.00201 989,-0.00069786,-0.00031602,-0.00001596,-0.00041780,0.00009783,-0.0002 6214,0.00017329,0.00001339,-0.00006573,-0.00013296,0.00004226,-0.00003 631,-0.00004978,0.00044897,0.00002840,-0.00075456,0.01047942,0.0106268 6,0.00299517,-0.00084973,0.00097415,0.00118596,0.12105597,0.18806866,- 0.04943735,-0.05705615,-0.07104057,-0.02364208,-0.02371279,-0.01904015 ,0.00190015,0.00241980,-0.00428948,0.00041955,0.00023161,0.00028470,-0 .00003833,-0.00007164,0.00002291,-0.00000941,0.00001060,-0.00002266,0. 00008149,0.00022512,-0.00044715,-0.00154617,-0.00048130,-0.00031441,0. 00003663,0.00002676,-0.00001620,-0.00009930,-0.00007914,-0.00012597,-0 .00002665,-0.00000830,-0.00000597,-0.00004424,-0.00002078,-0.00001176, 0.00005994,-0.00006421,-0.00003477,-0.00064135,0.00089201,0.00373571,0 .00504776,0.01154149,0.00463802,0.00059216,-0.00031610,0.00060249,-0.0 0003195,-0.00029554,-0.00053012,0.00015726,0.00013108,-0.00006235,-0.0 0025293,0.00012766,-0.00054916,-0.00081886,0.00032265,0.00018248,0.000 16519,-0.00009734,0.00023254,-0.00001507,0.00008659,-0.00005798,0.0000 1394,0.00003613,0.00006054,-0.00001198,-0.00000941,0.00002272,0.000061 11,-0.00008334,0.00028576,0.01827984,0.00873468,0.00367894,0.00016837, 0.00107136,0.00181682,0.04963227,0.05643846,0.08098509\\-0.00001170,-0 .00000030,-0.00000815,0.00002882,0.00001613,0.00001631,-0.00001645,-0. 00001879,-0.00000236,-0.00000576,0.00000520,-0.00000214,0.00000520,0.0 0000085,-0.00000385,0.00000506,0.00000233,-0.00000874,-0.00000478,-0.0 0000236,-0.00000076,0.00000881,0.00000545,0.00000651,0.00000093,0.0000 0228,0.00000007,0.00000644,0.00000179,-0.00000125,0.00000217,-0.000000 07,-0.00000154,0.00000137,-0.00000062,-0.00000229,0.00000476,-0.000005 02,-0.00000084,-0.00001226,-0.00000197,-0.00000181,0.00001989,0.000001 44,-0.00000862,-0.00002110,0.00001700,-0.00000126,-0.00000112,-0.00001 765,0.00001256,0.00001830,0.00000610,-0.00000777,-0.00001769,0.0000135 0,-0.00000248,-0.00000395,-0.00002037,0.00001228,-0.00000431,0.0000010 6,-0.00000420,0.00000079,-0.00000314,-0.00000135,-0.00000241,-0.000000 84,0.00000029,-0.00000021,0.00000333,0.00000105,0.00000212,-0.00000003 ,0.00000384,0.00000357,-0.00000344,0.00000158,-0.00000509,-0.00000189, 0.00000004,-0.00000138,0.00000002,0.00000488\\\@ The archive entry for this job was punched. THE FIRST MORNING OF CREATION WROTE WHAT THE LAST DAWN OF RECKONING SHALL READ. -- OMAR KHAYYAM Job cpu time: 0 days 9 hours 59 minutes 7.0 seconds. Elapsed time: 0 days 0 hours 49 minutes 59.5 seconds. File lengths (MBytes): RWF= 661 Int= 0 D2E= 0 Chk= 30 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 23 08:10:02 2021.