Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/630952/Gau-19896.inp" -scrdir="/scratch/webmo-13362/630952/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 19897. 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 21-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 B (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 1.54674 B2 1.48735 B3 1.40374 B4 1.39374 B5 1.39622 B6 1.39822 B7 1.40554 B8 1.08486 B9 1.08642 B10 1.08676 B11 1.08629 B12 1.08399 B13 1.2275 B14 1.52746 B15 1.39781 B16 1.3967 B17 1.39484 B18 1.39768 B19 1.40128 B20 1.08695 B21 1.08681 B22 1.0867 B23 1.08685 B24 1.08832 B25 1.40914 B26 0.97914 B27 1.09913 A1 121.91216 A2 122.92583 A3 120.25068 A4 120.10454 A5 120.04346 A6 119.19073 A7 118.39074 A8 119.94847 A9 120.01802 A10 119.76065 A11 119.32097 A12 116.88496 A13 110.57352 A14 120.98772 A15 120.65119 A16 119.97946 A17 119.72385 A18 119.00631 A19 119.50018 A20 119.7805 A21 120.11969 A22 120.18749 A23 119.57641 A24 108.53161 A25 104.72084 A26 108.87577 D1 2.37253 D2 178.95158 D3 -0.04864 D4 0.01719 D5 0.09632 D6 179.76829 D7 -179.96945 D8 179.96161 D9 179.87009 D10 -179.32005 D11 -179.59916 D12 71.48325 D13 -126.27506 D14 -178.25431 D15 0.17271 D16 0.2964 D17 -0.65725 D18 -178.95378 D19 179.82694 D20 -179.93011 D21 -179.1842 D22 178.40788 D23 -166.10459 D24 -11.97743 D25 -47.87157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5467 estimate D2E/DX2 ! ! R2 R(1,15) 1.5275 estimate D2E/DX2 ! ! R3 R(1,26) 1.4091 estimate D2E/DX2 ! ! R4 R(1,28) 1.0991 estimate D2E/DX2 ! ! R5 R(2,3) 1.4874 estimate D2E/DX2 ! ! R6 R(2,14) 1.2275 estimate D2E/DX2 ! ! R7 R(3,4) 1.4037 estimate D2E/DX2 ! ! R8 R(3,8) 1.4055 estimate D2E/DX2 ! ! R9 R(4,5) 1.3937 estimate D2E/DX2 ! ! R10 R(4,13) 1.084 estimate D2E/DX2 ! ! R11 R(5,6) 1.3962 estimate D2E/DX2 ! ! R12 R(5,12) 1.0863 estimate D2E/DX2 ! ! R13 R(6,7) 1.3982 estimate D2E/DX2 ! ! R14 R(6,11) 1.0868 estimate D2E/DX2 ! ! R15 R(7,8) 1.3907 estimate D2E/DX2 ! ! R16 R(7,10) 1.0864 estimate D2E/DX2 ! ! R17 R(8,9) 1.0849 estimate D2E/DX2 ! ! R18 R(15,16) 1.3978 estimate D2E/DX2 ! ! R19 R(15,20) 1.4013 estimate D2E/DX2 ! ! R20 R(16,17) 1.3967 estimate D2E/DX2 ! ! R21 R(16,25) 1.0883 estimate D2E/DX2 ! ! R22 R(17,18) 1.3948 estimate D2E/DX2 ! ! R23 R(17,24) 1.0868 estimate D2E/DX2 ! ! R24 R(18,19) 1.3977 estimate D2E/DX2 ! ! R25 R(18,23) 1.0867 estimate D2E/DX2 ! ! R26 R(19,20) 1.3934 estimate D2E/DX2 ! ! R27 R(19,22) 1.0868 estimate D2E/DX2 ! ! R28 R(20,21) 1.087 estimate D2E/DX2 ! ! R29 R(26,27) 0.9791 estimate D2E/DX2 ! ! A1 A(2,1,15) 110.5735 estimate D2E/DX2 ! ! A2 A(2,1,26) 108.5316 estimate D2E/DX2 ! ! A3 A(2,1,28) 108.8758 estimate D2E/DX2 ! ! A4 A(15,1,26) 111.353 estimate D2E/DX2 ! ! A5 A(15,1,28) 108.6982 estimate D2E/DX2 ! ! A6 A(26,1,28) 108.7589 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.9122 estimate D2E/DX2 ! ! A8 A(1,2,14) 116.885 estimate D2E/DX2 ! ! A9 A(3,2,14) 121.2016 estimate D2E/DX2 ! ! A10 A(2,3,4) 122.9258 estimate D2E/DX2 ! ! A11 A(2,3,8) 117.874 estimate D2E/DX2 ! ! A12 A(4,3,8) 119.1907 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.2507 estimate D2E/DX2 ! ! A14 A(3,4,13) 120.4243 estimate D2E/DX2 ! ! A15 A(5,4,13) 119.321 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.1045 estimate D2E/DX2 ! ! A17 A(4,5,12) 119.7606 estimate D2E/DX2 ! ! A18 A(6,5,12) 120.1348 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.0435 estimate D2E/DX2 ! ! A20 A(5,6,11) 119.9385 estimate D2E/DX2 ! ! A21 A(7,6,11) 120.018 estimate D2E/DX2 ! ! A22 A(6,7,8) 119.9481 estimate D2E/DX2 ! ! A23 A(6,7,10) 120.1034 estimate D2E/DX2 ! ! A24 A(8,7,10) 119.9485 estimate D2E/DX2 ! ! A25 A(3,8,7) 120.4624 estimate D2E/DX2 ! ! A26 A(3,8,9) 118.3907 estimate D2E/DX2 ! ! A27 A(7,8,9) 121.1467 estimate D2E/DX2 ! ! A28 A(1,15,16) 120.9877 estimate D2E/DX2 ! ! A29 A(1,15,20) 119.9624 estimate D2E/DX2 ! ! A30 A(16,15,20) 119.0063 estimate D2E/DX2 ! ! A31 A(15,16,17) 120.6512 estimate D2E/DX2 ! ! A32 A(15,16,25) 119.5764 estimate D2E/DX2 ! ! A33 A(17,16,25) 119.7658 estimate D2E/DX2 ! ! A34 A(16,17,18) 119.9795 estimate D2E/DX2 ! ! A35 A(16,17,24) 119.831 estimate D2E/DX2 ! ! A36 A(18,17,24) 120.1875 estimate D2E/DX2 ! ! A37 A(17,18,19) 119.7239 estimate D2E/DX2 ! ! A38 A(17,18,23) 120.1556 estimate D2E/DX2 ! ! A39 A(19,18,23) 120.1197 estimate D2E/DX2 ! ! A40 A(18,19,20) 120.1663 estimate D2E/DX2 ! ! A41 A(18,19,22) 120.0532 estimate D2E/DX2 ! ! A42 A(20,19,22) 119.7805 estimate D2E/DX2 ! ! A43 A(15,20,19) 120.4688 estimate D2E/DX2 ! ! A44 A(15,20,21) 119.5002 estimate D2E/DX2 ! ! A45 A(19,20,21) 120.03 estimate D2E/DX2 ! ! A46 A(1,26,27) 104.7208 estimate D2E/DX2 ! ! D1 D(15,1,2,3) 71.4833 estimate D2E/DX2 ! ! D2 D(15,1,2,14) -108.1159 estimate D2E/DX2 ! ! D3 D(26,1,2,3) -166.1046 estimate D2E/DX2 ! ! D4 D(26,1,2,14) 14.2962 estimate D2E/DX2 ! ! D5 D(28,1,2,3) -47.8716 estimate D2E/DX2 ! ! D6 D(28,1,2,14) 132.5293 estimate D2E/DX2 ! ! D7 D(2,1,15,16) -126.2751 estimate D2E/DX2 ! ! D8 D(2,1,15,20) 56.1507 estimate D2E/DX2 ! ! D9 D(26,1,15,16) 112.9783 estimate D2E/DX2 ! ! D10 D(26,1,15,20) -64.5959 estimate D2E/DX2 ! ! D11 D(28,1,15,16) -6.8131 estimate D2E/DX2 ! ! D12 D(28,1,15,20) 175.6127 estimate D2E/DX2 ! ! D13 D(2,1,26,27) -11.9774 estimate D2E/DX2 ! ! D14 D(15,1,26,27) 109.96 estimate D2E/DX2 ! ! D15 D(28,1,26,27) -130.2845 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 2.3725 estimate D2E/DX2 ! ! D17 D(1,2,3,8) -178.758 estimate D2E/DX2 ! ! D18 D(14,2,3,4) -178.0454 estimate D2E/DX2 ! ! D19 D(14,2,3,8) 0.824 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 178.9516 estimate D2E/DX2 ! ! D21 D(2,3,4,13) -1.7851 estimate D2E/DX2 ! ! D22 D(8,3,4,5) 0.0963 estimate D2E/DX2 ! ! D23 D(8,3,4,13) 179.3596 estimate D2E/DX2 ! ! D24 D(2,3,8,7) -179.0272 estimate D2E/DX2 ! ! D25 D(2,3,8,9) 0.8553 estimate D2E/DX2 ! ! D26 D(4,3,8,7) -0.1142 estimate D2E/DX2 ! ! D27 D(4,3,8,9) 179.7683 estimate D2E/DX2 ! ! D28 D(3,4,5,6) -0.0486 estimate D2E/DX2 ! ! D29 D(3,4,5,12) 179.8701 estimate D2E/DX2 ! ! D30 D(13,4,5,6) -179.3201 estimate D2E/DX2 ! ! D31 D(13,4,5,12) 0.5987 estimate D2E/DX2 ! ! D32 D(4,5,6,7) 0.0172 estimate D2E/DX2 ! ! D33 D(4,5,6,11) -179.9791 estimate D2E/DX2 ! ! D34 D(12,5,6,7) -179.9012 estimate D2E/DX2 ! ! D35 D(12,5,6,11) 0.1024 estimate D2E/DX2 ! ! D36 D(5,6,7,8) -0.0347 estimate D2E/DX2 ! ! D37 D(5,6,7,10) -179.9814 estimate D2E/DX2 ! ! D38 D(11,6,7,8) 179.9616 estimate D2E/DX2 ! ! D39 D(11,6,7,10) 0.015 estimate D2E/DX2 ! ! D40 D(6,7,8,3) 0.0838 estimate D2E/DX2 ! ! D41 D(6,7,8,9) -179.7953 estimate D2E/DX2 ! ! D42 D(10,7,8,3) -179.9695 estimate D2E/DX2 ! ! D43 D(10,7,8,9) 0.1514 estimate D2E/DX2 ! ! D44 D(1,15,16,17) -178.2543 estimate D2E/DX2 ! ! D45 D(1,15,16,25) 0.8108 estimate D2E/DX2 ! ! D46 D(20,15,16,17) -0.6573 estimate D2E/DX2 ! ! D47 D(20,15,16,25) 178.4079 estimate D2E/DX2 ! ! D48 D(1,15,20,19) 178.303 estimate D2E/DX2 ! ! D49 D(1,15,20,21) -1.3315 estimate D2E/DX2 ! ! D50 D(16,15,20,19) 0.6807 estimate D2E/DX2 ! ! D51 D(16,15,20,21) -178.9538 estimate D2E/DX2 ! ! D52 D(15,16,17,18) 0.1727 estimate D2E/DX2 ! ! D53 D(15,16,17,24) 179.6552 estimate D2E/DX2 ! ! D54 D(25,16,17,18) -178.8907 estimate D2E/DX2 ! ! D55 D(25,16,17,24) 0.5918 estimate D2E/DX2 ! ! D56 D(16,17,18,19) 0.2964 estimate D2E/DX2 ! ! D57 D(16,17,18,23) 179.954 estimate D2E/DX2 ! ! D58 D(24,17,18,19) -179.1842 estimate D2E/DX2 ! ! D59 D(24,17,18,23) 0.4734 estimate D2E/DX2 ! ! D60 D(17,18,19,20) -0.2724 estimate D2E/DX2 ! ! D61 D(17,18,19,22) 179.6798 estimate D2E/DX2 ! ! D62 D(23,18,19,20) -179.9301 estimate D2E/DX2 ! ! D63 D(23,18,19,22) 0.0221 estimate D2E/DX2 ! ! D64 D(18,19,20,15) -0.2207 estimate D2E/DX2 ! ! D65 D(18,19,20,21) 179.4118 estimate D2E/DX2 ! ! D66 D(22,19,20,15) 179.8269 estimate D2E/DX2 ! ! D67 D(22,19,20,21) -0.5405 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 1.546741 3 6 0 1.262554 0.000000 2.332983 4 6 0 2.532557 0.048776 1.737000 5 6 0 3.679429 0.068098 2.528714 6 6 0 3.570260 0.040011 3.920378 7 6 0 2.309392 -0.007948 4.522825 8 6 0 1.163727 -0.026931 3.734789 9 1 0 0.175772 -0.060727 4.181697 10 1 0 2.223304 -0.029529 5.605617 11 1 0 4.466303 0.055518 4.535128 12 1 0 4.658305 0.103745 2.059079 13 1 0 2.632368 0.059780 0.657666 14 8 0 -1.094799 -0.007659 2.101817 15 6 0 0.454155 -1.356010 -0.536763 16 6 0 1.505059 -1.451846 -1.453441 17 6 0 1.890829 -2.691961 -1.967320 18 6 0 1.222857 -3.849837 -1.568917 19 6 0 0.164602 -3.761483 -0.660182 20 6 0 -0.218339 -2.522823 -0.149608 21 1 0 -1.047802 -2.455551 0.549627 22 1 0 -0.362962 -4.659639 -0.350094 23 1 0 1.520137 -4.816106 -1.967497 24 1 0 2.706109 -2.750423 -2.683656 25 1 0 2.016724 -0.548663 -1.780407 26 8 0 -1.296978 0.320859 -0.447865 27 1 0 -1.858993 0.257444 0.351407 28 1 0 0.697639 0.771322 -0.355587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546741 0.000000 3 C 2.652707 1.487353 0.000000 4 C 3.071383 2.540162 1.403740 0.000000 5 C 4.465113 3.808819 2.425744 1.393736 0.000000 6 C 5.302615 4.287483 2.801238 2.417446 1.396222 7 C 5.078317 3.767019 2.427208 2.795325 2.420591 8 C 3.911986 2.478415 1.405543 2.422930 2.791487 9 H 4.185830 2.641510 2.145349 3.397495 3.876152 10 H 6.030497 4.628004 3.410871 3.881748 3.405460 11 H 6.365401 5.374142 3.887999 3.401315 2.155232 12 H 5.094151 4.687542 3.408359 2.150711 1.086290 13 H 2.713938 2.779098 2.164868 1.083995 2.144115 14 O 2.369869 1.227499 2.368673 3.646093 4.793875 15 C 1.527460 2.527056 3.275319 3.385731 4.672004 16 C 2.546674 3.657069 4.062471 3.672401 4.784942 17 C 3.833046 4.813576 5.112142 4.652466 5.570578 18 C 4.333374 5.101368 5.481574 5.276703 6.178636 19 C 3.822524 4.364213 4.930851 5.086429 6.098258 20 C 2.536669 3.047935 3.836788 4.211869 5.392483 21 H 2.725749 2.849887 3.814163 4.527746 5.712469 22 H 4.686848 5.044002 5.617245 5.908398 6.854193 23 H 5.420032 6.152688 6.461839 6.198014 6.980968 24 H 4.699985 5.725741 5.900453 5.235249 6.005016 25 H 2.745552 3.929138 4.217794 3.604881 4.659776 26 O 1.409143 2.400740 3.793055 4.417352 5.804182 27 H 1.909350 2.225074 3.706342 4.609677 5.954043 28 H 1.099126 2.168061 2.853502 2.875399 4.207706 6 7 8 9 10 6 C 0.000000 7 C 1.398223 0.000000 8 C 2.414606 1.390650 0.000000 9 H 3.406021 2.161363 1.084861 0.000000 10 H 2.158508 1.086423 2.150048 2.494174 0.000000 11 H 1.086762 2.157879 3.399168 4.306632 2.486810 12 H 2.156928 3.405863 3.877776 4.962424 4.304058 13 H 3.394897 3.879220 3.410734 4.297462 4.965634 14 O 5.007217 4.177296 2.787098 2.437842 4.825650 15 C 5.614721 5.555052 4.529471 4.900931 6.528267 16 C 5.947152 6.200608 5.391161 5.954578 7.236653 17 C 6.704413 7.035702 6.336017 6.904725 8.034205 18 C 7.125559 7.283543 6.538151 6.965867 8.189602 19 C 6.857943 6.749274 5.853281 6.094219 7.577992 20 C 6.122613 5.877555 4.819557 4.997744 6.730583 21 H 6.238293 5.748723 4.575404 4.519320 6.492207 22 H 7.469530 7.247417 6.362314 6.478993 7.974784 23 H 7.902655 8.115762 7.455153 7.888824 8.986536 24 H 7.221256 7.720875 7.140923 7.795520 8.737757 25 H 5.937926 6.333148 5.605105 6.258904 7.407127 26 O 6.546024 6.149941 4.865246 4.873135 7.011404 27 H 6.500894 5.903100 4.545875 4.348865 6.659896 28 H 5.202946 5.196528 4.193521 4.642369 6.205237 11 12 13 14 15 11 H 0.000000 12 H 2.483950 0.000000 13 H 4.289295 2.463800 0.000000 14 O 6.070491 5.754341 3.997736 0.000000 15 C 6.619201 5.152102 2.859323 3.343563 0.000000 16 C 6.848654 4.969971 2.830655 4.635169 1.397813 17 C 7.514223 5.629102 3.874598 5.716409 2.428022 18 C 7.939214 6.371457 4.714817 5.797254 2.806318 19 C 7.750185 6.521328 4.735888 4.827620 2.425979 20 C 7.109182 5.963121 3.930402 3.487570 1.401282 21 H 7.252244 6.433358 4.458947 2.898909 2.155252 22 H 8.331860 7.328510 5.679832 5.309272 3.408297 23 H 8.642728 7.089876 5.648257 6.820438 3.893018 24 H 7.942445 5.869487 4.366590 6.698537 3.409521 25 H 6.800842 4.705873 2.587165 5.004591 2.154085 26 O 7.623387 6.465083 4.090246 2.578697 2.426161 27 H 7.586413 6.739060 4.506128 1.928265 2.956811 28 H 6.215650 4.686486 2.296987 3.139821 2.148872 16 17 18 19 20 16 C 0.000000 17 C 1.396702 0.000000 18 C 2.417299 1.394843 0.000000 19 C 2.785769 2.415025 1.397681 0.000000 20 C 2.411861 2.789494 2.419184 1.393416 0.000000 21 H 3.396587 3.876399 3.404139 2.153838 1.086952 22 H 3.872571 3.400992 2.157807 1.086813 2.151067 23 H 3.403341 2.156248 1.086700 2.158421 3.403846 24 H 2.154589 1.086847 2.156708 3.402344 3.876286 25 H 1.088324 2.155114 3.401868 3.873949 3.398871 26 O 3.464834 4.641976 5.000104 4.341291 3.055969 27 H 4.182822 5.304399 5.482263 4.611943 3.266902 28 H 2.607621 4.001965 4.806573 4.574191 3.425323 21 22 23 24 25 21 H 0.000000 22 H 2.477198 0.000000 23 H 4.301447 2.487275 0.000000 24 H 4.963156 4.302303 2.487259 0.000000 25 H 4.296115 4.960728 4.300311 2.477672 0.000000 26 O 2.960664 5.068264 6.052589 5.518717 3.675916 27 H 2.838602 5.187284 6.522020 6.252921 4.496179 28 H 3.778715 5.533556 5.873169 4.675099 2.347863 26 27 28 26 O 0.000000 27 H 0.979142 0.000000 28 H 2.046931 2.701902 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 -0.678967 1.241310 -0.933425 2 6 0 0.606455 1.381575 -0.084647 3 6 0 1.642477 0.315144 -0.044624 4 6 0 1.554804 -0.862668 -0.803279 5 6 0 2.569328 -1.816166 -0.739389 6 6 0 3.679690 -1.603496 0.079942 7 6 0 3.775884 -0.432984 0.838676 8 6 0 2.764941 0.519904 0.776168 9 1 0 2.821185 1.436384 1.353944 10 1 0 4.639586 -0.266363 1.476306 11 1 0 4.469355 -2.348629 0.127448 12 1 0 2.492308 -2.725741 -1.328258 13 1 0 0.693201 -1.045824 -1.435053 14 8 0 0.732403 2.415226 0.565319 15 6 0 -1.619837 0.208500 -0.316010 16 6 0 -2.107866 -0.862264 -1.070446 17 6 0 -2.996391 -1.782241 -0.509249 18 6 0 -3.407741 -1.635060 0.815408 19 6 0 -2.932029 -0.561564 1.573574 20 6 0 -2.046073 0.354947 1.010816 21 1 0 -1.684965 1.194335 1.599453 22 1 0 -3.253094 -0.438810 2.604598 23 1 0 -4.099545 -2.348743 1.254704 24 1 0 -3.371900 -2.606663 -1.109713 25 1 0 -1.803302 -0.970091 -2.109707 26 8 0 -1.294568 2.505475 -1.026196 27 1 0 -0.830225 3.057523 -0.364119 28 1 0 -0.403327 0.907399 -1.943675 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8331013 0.3720889 0.3068900 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 1008.2769061600 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= 1.41D-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= 14204928. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 245. Iteration 1 A*A^-1 deviation from orthogonality is 5.41D-15 for 1741 163. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 245. Iteration 1 A^-1*A deviation from orthogonality is 1.26D-15 for 1673 140. Error on total polarization charges = 0.01789 SCF Done: E(RB3LYP) = -691.374607830 A.U. after 14 cycles NFock= 14 Conv=0.63D-08 -V/T= 2.0044 ********************************************************************** 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 -- -19.14181 -19.13437 -10.28558 -10.24782 -10.20366 Alpha occ. eigenvalues -- -10.19865 -10.19607 -10.19569 -10.19435 -10.19118 Alpha occ. eigenvalues -- -10.19066 -10.18579 -10.18483 -10.18437 -10.18408 Alpha occ. eigenvalues -- -10.18341 -1.08090 -1.03210 -0.87896 -0.87001 Alpha occ. eigenvalues -- -0.79551 -0.77287 -0.76640 -0.75829 -0.71065 Alpha occ. eigenvalues -- -0.64792 -0.62562 -0.62035 -0.60247 -0.57453 Alpha occ. eigenvalues -- -0.54893 -0.53229 -0.51300 -0.49199 -0.48016 Alpha occ. eigenvalues -- -0.47241 -0.46121 -0.45587 -0.44773 -0.44053 Alpha occ. eigenvalues -- -0.43253 -0.42681 -0.41634 -0.38460 -0.38151 Alpha occ. eigenvalues -- -0.37821 -0.36867 -0.36701 -0.35903 -0.35373 Alpha occ. eigenvalues -- -0.30673 -0.29067 -0.27763 -0.27499 -0.26725 Alpha occ. eigenvalues -- -0.25944 Alpha virt. eigenvalues -- -0.08649 -0.03435 -0.02723 -0.02421 -0.00133 Alpha virt. eigenvalues -- 0.01078 0.01286 0.01608 0.01985 0.03346 Alpha virt. eigenvalues -- 0.03669 0.03904 0.04181 0.04351 0.05425 Alpha virt. eigenvalues -- 0.05806 0.06411 0.07118 0.07514 0.07940 Alpha virt. eigenvalues -- 0.08035 0.08868 0.09558 0.10641 0.10873 Alpha virt. eigenvalues -- 0.11038 0.11338 0.11831 0.12261 0.12561 Alpha virt. eigenvalues -- 0.12875 0.13305 0.14086 0.14351 0.14799 Alpha virt. eigenvalues -- 0.15031 0.15570 0.15706 0.16161 0.16254 Alpha virt. eigenvalues -- 0.16451 0.17079 0.17540 0.17670 0.18291 Alpha virt. eigenvalues -- 0.18723 0.19108 0.19414 0.19924 0.20334 Alpha virt. eigenvalues -- 0.20512 0.20690 0.21055 0.21378 0.21547 Alpha virt. eigenvalues -- 0.21860 0.22284 0.22482 0.22995 0.23036 Alpha virt. eigenvalues -- 0.23306 0.23580 0.23879 0.24628 0.25038 Alpha virt. eigenvalues -- 0.25140 0.25296 0.26158 0.26750 0.26873 Alpha virt. eigenvalues -- 0.26963 0.27228 0.27559 0.28528 0.29113 Alpha virt. eigenvalues -- 0.29330 0.29755 0.30859 0.31035 0.31480 Alpha virt. eigenvalues -- 0.32072 0.32600 0.33097 0.33564 0.33981 Alpha virt. eigenvalues -- 0.34512 0.35360 0.36003 0.36457 0.37360 Alpha virt. eigenvalues -- 0.38730 0.39972 0.41486 0.43077 0.44782 Alpha virt. eigenvalues -- 0.45541 0.45976 0.47002 0.48202 0.48613 Alpha virt. eigenvalues -- 0.49559 0.50438 0.50702 0.50922 0.51340 Alpha virt. eigenvalues -- 0.51463 0.51686 0.52323 0.52878 0.53211 Alpha virt. eigenvalues -- 0.53725 0.54959 0.55422 0.55834 0.56234 Alpha virt. eigenvalues -- 0.57468 0.57738 0.58694 0.60126 0.60457 Alpha virt. eigenvalues -- 0.60784 0.61328 0.62063 0.62650 0.63152 Alpha virt. eigenvalues -- 0.63606 0.63912 0.64142 0.64653 0.65012 Alpha virt. eigenvalues -- 0.65664 0.66609 0.66908 0.67229 0.67868 Alpha virt. eigenvalues -- 0.68472 0.69339 0.69939 0.70399 0.70693 Alpha virt. eigenvalues -- 0.71590 0.72434 0.73534 0.74198 0.74343 Alpha virt. eigenvalues -- 0.75520 0.75864 0.76875 0.77386 0.77871 Alpha virt. eigenvalues -- 0.78624 0.79218 0.79476 0.79929 0.80530 Alpha virt. eigenvalues -- 0.80822 0.81652 0.81999 0.82201 0.82512 Alpha virt. eigenvalues -- 0.82931 0.83552 0.83935 0.84316 0.85212 Alpha virt. eigenvalues -- 0.85854 0.86704 0.88182 0.89544 0.90929 Alpha virt. eigenvalues -- 0.92274 0.94376 0.96376 0.97660 0.99575 Alpha virt. eigenvalues -- 0.99837 1.02056 1.02837 1.04428 1.05226 Alpha virt. eigenvalues -- 1.07658 1.08574 1.09662 1.10668 1.12100 Alpha virt. eigenvalues -- 1.13293 1.13710 1.15144 1.15397 1.16094 Alpha virt. eigenvalues -- 1.16481 1.18635 1.18941 1.19239 1.20650 Alpha virt. eigenvalues -- 1.21427 1.22483 1.22638 1.23657 1.24383 Alpha virt. eigenvalues -- 1.24849 1.26391 1.27579 1.28383 1.30768 Alpha virt. eigenvalues -- 1.31322 1.31673 1.32594 1.32849 1.32930 Alpha virt. eigenvalues -- 1.33646 1.33958 1.34311 1.35752 1.36828 Alpha virt. eigenvalues -- 1.37425 1.38086 1.40225 1.40481 1.43439 Alpha virt. eigenvalues -- 1.44201 1.46130 1.47944 1.49080 1.49497 Alpha virt. eigenvalues -- 1.51844 1.53505 1.54422 1.55055 1.56591 Alpha virt. eigenvalues -- 1.56937 1.57771 1.59803 1.59970 1.61135 Alpha virt. eigenvalues -- 1.62874 1.63017 1.65242 1.65683 1.67958 Alpha virt. eigenvalues -- 1.68876 1.70679 1.72060 1.74045 1.74829 Alpha virt. eigenvalues -- 1.75593 1.77009 1.78159 1.79222 1.80900 Alpha virt. eigenvalues -- 1.83281 1.88027 1.89865 1.93147 1.94312 Alpha virt. eigenvalues -- 1.94821 1.98876 1.99558 2.02246 2.04079 Alpha virt. eigenvalues -- 2.08027 2.10806 2.12511 2.15841 2.18043 Alpha virt. eigenvalues -- 2.19278 2.22053 2.23023 2.25769 2.31278 Alpha virt. eigenvalues -- 2.32710 2.33552 2.33805 2.35734 2.40028 Alpha virt. eigenvalues -- 2.43798 2.46793 2.48788 2.55309 2.58461 Alpha virt. eigenvalues -- 2.60291 2.63113 2.63588 2.64332 2.65101 Alpha virt. eigenvalues -- 2.65499 2.66101 2.67702 2.68450 2.73145 Alpha virt. eigenvalues -- 2.73936 2.74668 2.75165 2.76437 2.76621 Alpha virt. eigenvalues -- 2.76931 2.77938 2.81172 2.81850 2.82480 Alpha virt. eigenvalues -- 2.83656 2.84075 2.84194 2.86722 2.88644 Alpha virt. eigenvalues -- 2.89954 2.90804 2.92981 2.95598 2.96970 Alpha virt. eigenvalues -- 2.98651 2.99993 3.02209 3.03873 3.06026 Alpha virt. eigenvalues -- 3.07852 3.09543 3.10432 3.11759 3.12483 Alpha virt. eigenvalues -- 3.12953 3.13562 3.15588 3.16596 3.18182 Alpha virt. eigenvalues -- 3.18585 3.22051 3.23403 3.25871 3.28309 Alpha virt. eigenvalues -- 3.28956 3.29154 3.29413 3.29985 3.31210 Alpha virt. eigenvalues -- 3.32256 3.32343 3.33479 3.34658 3.35885 Alpha virt. eigenvalues -- 3.36833 3.37587 3.40481 3.41629 3.43703 Alpha virt. eigenvalues -- 3.44470 3.45420 3.46374 3.47866 3.48464 Alpha virt. eigenvalues -- 3.48741 3.51766 3.52437 3.54891 3.55748 Alpha virt. eigenvalues -- 3.56200 3.56763 3.57578 3.57840 3.58530 Alpha virt. eigenvalues -- 3.60100 3.60506 3.61636 3.62138 3.62965 Alpha virt. eigenvalues -- 3.64200 3.64720 3.66234 3.67954 3.68626 Alpha virt. eigenvalues -- 3.69425 3.71351 3.73868 3.74600 3.75060 Alpha virt. eigenvalues -- 3.75619 3.75696 3.76214 3.77067 3.79250 Alpha virt. eigenvalues -- 3.82655 3.84238 3.85439 3.85929 3.88362 Alpha virt. eigenvalues -- 3.89021 3.90478 3.92073 3.92688 3.93270 Alpha virt. eigenvalues -- 3.94150 3.94385 3.96064 3.97626 3.99051 Alpha virt. eigenvalues -- 4.03748 4.06946 4.09671 4.11087 4.12134 Alpha virt. eigenvalues -- 4.15490 4.18781 4.28392 4.36858 4.51777 Alpha virt. eigenvalues -- 4.52166 4.55931 4.57272 4.63263 4.65169 Alpha virt. eigenvalues -- 4.80672 4.81749 4.86215 4.91291 5.10628 Alpha virt. eigenvalues -- 5.15299 5.26832 5.27831 5.35567 5.61259 Alpha virt. eigenvalues -- 5.78224 6.04407 6.80900 6.87984 6.91536 Alpha virt. eigenvalues -- 7.02669 7.03455 7.09429 7.21375 7.24885 Alpha virt. eigenvalues -- 7.27433 7.40215 23.66640 23.68276 23.88980 Alpha virt. eigenvalues -- 23.97271 23.98620 23.99031 24.03001 24.07189 Alpha virt. eigenvalues -- 24.08382 24.10013 24.12203 24.13417 24.16766 Alpha virt. eigenvalues -- 24.18967 50.02136 50.03872 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.422957 -2.007538 -0.537821 0.972579 0.053697 0.027097 2 C -2.007538 9.754036 -2.905363 -0.463913 0.091499 0.028971 3 C -0.537821 -2.905363 10.205574 -0.193594 0.128516 -0.773384 4 C 0.972579 -0.463913 -0.193594 9.253680 -1.660272 0.394580 5 C 0.053697 0.091499 0.128516 -1.660272 7.837037 -0.064407 6 C 0.027097 0.028971 -0.773384 0.394580 -0.064407 5.474006 7 C -0.306466 -0.511587 0.601067 -0.587056 0.593445 0.129046 8 C -0.900620 1.302816 -1.697951 -1.451522 -0.887570 0.497886 9 H 0.006280 0.008149 -0.123836 0.002946 -0.009693 0.029532 10 H 0.000519 0.005281 0.022733 -0.009307 0.023238 -0.082886 11 H 0.000251 0.000355 -0.002791 0.031839 -0.076899 0.449147 12 H 0.000720 0.000509 0.036365 -0.065823 0.436763 -0.082175 13 H -0.000023 -0.004644 -0.086610 0.404086 -0.005412 0.014667 14 O -0.086107 0.402089 0.086608 0.006510 0.000379 -0.008111 15 C -2.553702 0.227348 0.301062 0.106121 -0.126878 -0.021633 16 C 1.610556 -0.562172 -0.314808 0.201534 0.252488 0.024269 17 C -0.181269 -0.110594 0.050960 -0.074352 -0.001206 0.007443 18 C -0.054336 0.052509 0.028021 -0.010963 -0.002257 -0.002201 19 C 0.266714 -0.182902 0.011699 -0.024557 -0.018157 0.003451 20 C -1.560799 0.909711 0.461716 -0.314821 -0.150493 -0.026067 21 H 0.014655 0.021454 -0.017108 -0.002792 -0.000700 0.000037 22 H 0.003489 0.000823 -0.000459 0.000220 -0.000028 0.000002 23 H 0.001341 -0.000631 0.000268 -0.000205 -0.000049 0.000001 24 H 0.004536 0.001672 -0.000583 0.000316 -0.000257 -0.000014 25 H 0.006160 0.007928 -0.021272 0.006136 0.008255 0.000172 26 O 0.451415 -0.109049 -0.004033 -0.015319 -0.007792 -0.001079 27 H 0.015994 -0.072788 0.022091 -0.004404 0.001228 0.000232 28 H 0.549934 -0.064736 0.006680 -0.030175 0.016135 -0.000399 7 8 9 10 11 12 1 C -0.306466 -0.900620 0.006280 0.000519 0.000251 0.000720 2 C -0.511587 1.302816 0.008149 0.005281 0.000355 0.000509 3 C 0.601067 -1.697951 -0.123836 0.022733 -0.002791 0.036365 4 C -0.587056 -1.451522 0.002946 -0.009307 0.031839 -0.065823 5 C 0.593445 -0.887570 -0.009693 0.023238 -0.076899 0.436763 6 C 0.129046 0.497886 0.029532 -0.082886 0.449147 -0.082175 7 C 7.000968 -1.027836 -0.074915 0.437296 -0.078650 0.019227 8 C -1.027836 9.692152 0.500551 -0.052547 0.020246 -0.000710 9 H -0.074915 0.500551 0.526983 -0.005012 -0.000306 0.000081 10 H 0.437296 -0.052547 -0.005012 0.550315 -0.004904 -0.000328 11 H -0.078650 0.020246 -0.000306 -0.004904 0.548708 -0.004834 12 H 0.019227 -0.000710 0.000081 -0.000328 -0.004834 0.549458 13 H 0.003190 -0.001656 -0.000317 0.000094 -0.000360 -0.005183 14 O 0.060384 -0.189122 0.007159 0.000063 -0.000000 0.000019 15 C -0.068007 -0.219797 0.001029 -0.000007 -0.000119 0.000088 16 C -0.019368 -0.093612 -0.000024 -0.000031 0.000092 0.000064 17 C -0.012203 0.056493 0.000051 0.000004 -0.000044 0.000098 18 C 0.009508 0.010344 -0.000040 -0.000006 0.000009 0.000062 19 C 0.005244 0.043241 0.000054 0.000021 -0.000022 -0.000053 20 C 0.115471 0.245414 -0.001161 -0.000084 -0.000003 -0.000209 21 H -0.000185 0.003725 0.000011 0.000000 -0.000000 0.000000 22 H 0.000004 -0.000210 -0.000000 -0.000000 0.000000 -0.000000 23 H -0.000007 -0.000002 0.000000 -0.000000 -0.000000 0.000000 24 H 0.000019 0.000023 -0.000000 0.000000 0.000000 0.000000 25 H 0.000052 -0.003243 0.000001 -0.000000 0.000000 -0.000005 26 O 0.009658 0.014745 0.000071 -0.000001 -0.000000 -0.000001 27 H 0.000468 0.021206 -0.000040 -0.000000 -0.000000 -0.000000 28 H 0.001296 0.024589 0.000027 -0.000001 -0.000000 0.000004 13 14 15 16 17 18 1 C -0.000023 -0.086107 -2.553702 1.610556 -0.181269 -0.054336 2 C -0.004644 0.402089 0.227348 -0.562172 -0.110594 0.052509 3 C -0.086610 0.086608 0.301062 -0.314808 0.050960 0.028021 4 C 0.404086 0.006510 0.106121 0.201534 -0.074352 -0.010963 5 C -0.005412 0.000379 -0.126878 0.252488 -0.001206 -0.002257 6 C 0.014667 -0.008111 -0.021633 0.024269 0.007443 -0.002201 7 C 0.003190 0.060384 -0.068007 -0.019368 -0.012203 0.009508 8 C -0.001656 -0.189122 -0.219797 -0.093612 0.056493 0.010344 9 H -0.000317 0.007159 0.001029 -0.000024 0.000051 -0.000040 10 H 0.000094 0.000063 -0.000007 -0.000031 0.000004 -0.000006 11 H -0.000360 -0.000000 -0.000119 0.000092 -0.000044 0.000009 12 H -0.005183 0.000019 0.000088 0.000064 0.000098 0.000062 13 H 0.557290 0.000202 0.002981 0.008072 0.002797 -0.002132 14 O 0.000202 8.220198 0.037179 0.016554 0.004297 -0.000358 15 C 0.002981 0.037179 10.897140 -2.358566 0.498613 -0.807905 16 C 0.008072 0.016554 -2.358566 9.709645 -0.586371 0.392286 17 C 0.002797 0.004297 0.498613 -0.586371 6.062015 0.072309 18 C -0.002132 -0.000358 -0.807905 0.392286 0.072309 5.556231 19 C 0.002625 0.015108 -0.608324 -0.308204 0.628278 0.218636 20 C -0.010663 -0.077594 -0.106321 -2.172640 -0.536571 0.333654 21 H 0.000015 0.001054 -0.045577 0.043510 -0.011525 0.020241 22 H 0.000001 -0.000000 0.032521 -0.009537 0.026097 -0.086105 23 H -0.000001 0.000000 -0.009956 0.028385 -0.085545 0.460185 24 H 0.000008 -0.000004 0.007351 -0.036999 0.436993 -0.077175 25 H 0.002047 -0.000122 -0.081090 0.458733 -0.057855 0.015111 26 O 0.000539 -0.049164 -0.045241 0.031415 -0.023385 0.004371 27 H -0.000164 0.061673 -0.043179 0.038051 0.005136 0.000254 28 H -0.000350 0.002658 -0.241370 0.070251 0.007994 -0.000785 19 20 21 22 23 24 1 C 0.266714 -1.560799 0.014655 0.003489 0.001341 0.004536 2 C -0.182902 0.909711 0.021454 0.000823 -0.000631 0.001672 3 C 0.011699 0.461716 -0.017108 -0.000459 0.000268 -0.000583 4 C -0.024557 -0.314821 -0.002792 0.000220 -0.000205 0.000316 5 C -0.018157 -0.150493 -0.000700 -0.000028 -0.000049 -0.000257 6 C 0.003451 -0.026067 0.000037 0.000002 0.000001 -0.000014 7 C 0.005244 0.115471 -0.000185 0.000004 -0.000007 0.000019 8 C 0.043241 0.245414 0.003725 -0.000210 -0.000002 0.000023 9 H 0.000054 -0.001161 0.000011 -0.000000 0.000000 -0.000000 10 H 0.000021 -0.000084 0.000000 -0.000000 -0.000000 0.000000 11 H -0.000022 -0.000003 -0.000000 0.000000 -0.000000 0.000000 12 H -0.000053 -0.000209 0.000000 -0.000000 0.000000 0.000000 13 H 0.002625 -0.010663 0.000015 0.000001 -0.000001 0.000008 14 O 0.015108 -0.077594 0.001054 -0.000000 0.000000 -0.000004 15 C -0.608324 -0.106321 -0.045577 0.032521 -0.009956 0.007351 16 C -0.308204 -2.172640 0.043510 -0.009537 0.028385 -0.036999 17 C 0.628278 -0.536571 -0.011525 0.026097 -0.085545 0.436993 18 C 0.218636 0.333654 0.020241 -0.086105 0.460185 -0.077175 19 C 7.521930 -1.646471 -0.080355 0.449444 -0.088218 0.028265 20 C -1.646471 10.751388 0.398856 -0.074486 0.036790 -0.021004 21 H -0.080355 0.398856 0.541859 -0.005285 -0.000343 0.000080 22 H 0.449444 -0.074486 -0.005285 0.559096 -0.004902 -0.000353 23 H -0.088218 0.036790 -0.000343 -0.004902 0.559195 -0.004958 24 H 0.028265 -0.021004 0.000080 -0.000353 -0.004958 0.557683 25 H -0.000416 -0.002770 -0.000320 0.000089 -0.000377 -0.005188 26 O 0.060366 -0.126341 -0.000945 0.000061 -0.000010 0.000036 27 H 0.000978 -0.011278 -0.001212 -0.000001 0.000000 -0.000001 28 H 0.012496 -0.012576 -0.000163 0.000020 -0.000004 -0.000044 25 26 27 28 1 C 0.006160 0.451415 0.015994 0.549934 2 C 0.007928 -0.109049 -0.072788 -0.064736 3 C -0.021272 -0.004033 0.022091 0.006680 4 C 0.006136 -0.015319 -0.004404 -0.030175 5 C 0.008255 -0.007792 0.001228 0.016135 6 C 0.000172 -0.001079 0.000232 -0.000399 7 C 0.000052 0.009658 0.000468 0.001296 8 C -0.003243 0.014745 0.021206 0.024589 9 H 0.000001 0.000071 -0.000040 0.000027 10 H -0.000000 -0.000001 -0.000000 -0.000001 11 H 0.000000 -0.000000 -0.000000 -0.000000 12 H -0.000005 -0.000001 -0.000000 0.000004 13 H 0.002047 0.000539 -0.000164 -0.000350 14 O -0.000122 -0.049164 0.061673 0.002658 15 C -0.081090 -0.045241 -0.043179 -0.241370 16 C 0.458733 0.031415 0.038051 0.070251 17 C -0.057855 -0.023385 0.005136 0.007994 18 C 0.015111 0.004371 0.000254 -0.000785 19 C -0.000416 0.060366 0.000978 0.012496 20 C -0.002770 -0.126341 -0.011278 -0.012576 21 H -0.000320 -0.000945 -0.001212 -0.000163 22 H 0.000089 0.000061 -0.000001 0.000020 23 H -0.000377 -0.000010 0.000000 -0.000004 24 H -0.005188 0.000036 -0.000001 -0.000044 25 H 0.547535 0.000644 -0.000011 0.006493 26 O 0.000644 8.002159 0.272672 -0.065909 27 H -0.000011 0.272672 0.405094 0.008245 28 H 0.006493 -0.065909 0.008245 0.573955 Mulliken charges: 1 1 C -0.220215 2 C 0.180765 3 C 0.716254 4 C -0.471473 5 C -0.430612 6 C -0.018186 7 C -0.300062 8 C 0.092967 9 H 0.132421 10 H 0.115548 11 H 0.118284 12 H 0.115861 13 H 0.118900 14 O -0.511551 15 C 1.226240 16 C -0.423573 17 C -0.178658 18 C -0.129467 19 C -0.310870 20 C -0.400651 21 H 0.121013 22 H 0.109502 23 H 0.109043 24 H 0.109598 25 H 0.113312 26 O -0.399881 27 H 0.279755 28 H 0.135735 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.084480 2 C 0.180765 3 C 0.716254 4 C -0.352573 5 C -0.314750 6 C 0.100098 7 C -0.184514 8 C 0.225388 14 O -0.511551 15 C 1.226240 16 C -0.310261 17 C -0.069059 18 C -0.020424 19 C -0.201367 20 C -0.279638 26 O -0.120126 Electronic spatial extent (au): = 3730.3578 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3487 Y= -4.9437 Z= -0.0546 Tot= 5.4735 Quadrupole moment (field-independent basis, Debye-Ang): XX= -84.9243 YY= -97.0216 ZZ= -89.5726 XY= 2.1963 XZ= -2.2911 YZ= 5.8457 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.5819 YY= -6.5155 ZZ= 0.9336 XY= 2.1963 XZ= -2.2911 YZ= 5.8457 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 52.0312 YYY= -17.9391 ZZZ= 0.3363 XYY= 5.6205 XXY= -43.3110 XXZ= 32.1689 XZZ= -8.3119 YZZ= -3.7383 YYZ= -2.4299 XYZ= -5.1504 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3182.3927 YYYY= -1233.7875 ZZZZ= -528.0865 XXXY= 3.1365 XXXZ= 46.4127 YYYX= -10.4651 YYYZ= 37.9067 ZZZX= -9.8551 ZZZY= 17.5053 XXYY= -689.8276 XXZZ= -616.7128 YYZZ= -309.8169 XXYZ= 14.2181 YYXZ= -30.5021 ZZXY= 22.5029 N-N= 1.008276906160D+03 E-N=-3.626763057276D+03 KE= 6.883232860199D+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 0.009403053 -0.000968073 0.001574460 2 6 -0.003122340 -0.000587329 0.003032924 3 6 0.000613470 0.000335900 0.000518861 4 6 -0.000497013 -0.000381976 0.001262439 5 6 -0.001504977 -0.000103486 0.000262216 6 6 -0.001321172 -0.000005699 -0.001314883 7 6 -0.000766685 0.000002107 -0.001423459 8 6 0.001909912 -0.000037529 -0.000758770 9 1 0.002402949 0.000033783 0.000124083 10 1 0.000211194 0.000055320 -0.002344105 11 1 -0.001981528 -0.000032633 -0.001322863 12 1 -0.002154633 -0.000043180 0.001041734 13 1 0.000531976 0.000654054 0.002459556 14 8 0.005207210 0.001178448 -0.003964359 15 6 -0.000402548 -0.003099704 -0.001702081 16 6 -0.000887736 0.000176242 0.000314924 17 6 -0.001392076 0.000161963 0.000912781 18 6 -0.000398123 0.001347988 0.000594849 19 6 0.000305774 0.000886199 -0.000417485 20 6 0.001926714 0.000543326 -0.000851258 21 1 0.001542398 -0.001160700 -0.001212678 22 1 0.001139873 0.001853145 -0.000674821 23 1 -0.000618729 0.002039914 0.000901117 24 1 -0.001743482 0.000175605 0.001598428 25 1 -0.000731095 -0.002283820 0.000715570 26 8 -0.005657068 0.000763849 0.003110916 27 1 0.000514514 0.000600671 -0.003714708 28 1 -0.002529831 -0.002104385 0.001276612 ------------------------------------------------------------------- Cartesian Forces: Max 0.009403053 RMS 0.001956439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006445720 RMS 0.001628109 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 0.00403 0.00526 0.00933 0.01413 Eigenvalues --- 0.01571 0.01695 0.02043 0.02097 0.02098 Eigenvalues --- 0.02114 0.02123 0.02125 0.02126 0.02134 Eigenvalues --- 0.02138 0.02140 0.02144 0.02147 0.02148 Eigenvalues --- 0.02155 0.02156 0.02171 0.05814 0.06204 Eigenvalues --- 0.08099 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18244 0.20141 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.23470 0.23474 Eigenvalues --- 0.24977 0.24995 0.25000 0.25000 0.27930 Eigenvalues --- 0.29659 0.33741 0.33779 0.35007 0.35167 Eigenvalues --- 0.35180 0.35184 0.35190 0.35197 0.35229 Eigenvalues --- 0.35245 0.35413 0.35516 0.41444 0.41895 Eigenvalues --- 0.41946 0.41955 0.44138 0.45274 0.45532 Eigenvalues --- 0.45741 0.45996 0.46286 0.46293 0.46564 Eigenvalues --- 0.46987 0.51552 0.92137 RFO step: Lambda=-1.21579232D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03532976 RMS(Int)= 0.00044209 Iteration 2 RMS(Cart)= 0.00092052 RMS(Int)= 0.00009364 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00009364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92292 -0.00243 0.00000 -0.00866 -0.00866 2.91426 R2 2.88648 -0.00101 0.00000 -0.00340 -0.00340 2.88309 R3 2.66289 0.00523 0.00000 0.01183 0.01183 2.67472 R4 2.07705 -0.00349 0.00000 -0.01031 -0.01031 2.06674 R5 2.81069 -0.00295 0.00000 -0.00872 -0.00872 2.80197 R6 2.31964 -0.00645 0.00000 -0.00699 -0.00699 2.31265 R7 2.65268 -0.00350 0.00000 -0.00768 -0.00768 2.64500 R8 2.65609 -0.00294 0.00000 -0.00646 -0.00646 2.64963 R9 2.63378 -0.00446 0.00000 -0.00956 -0.00956 2.62422 R10 2.04845 -0.00239 0.00000 -0.00672 -0.00672 2.04174 R11 2.63848 -0.00411 0.00000 -0.00896 -0.00896 2.62951 R12 2.05279 -0.00239 0.00000 -0.00676 -0.00676 2.04603 R13 2.64226 -0.00377 0.00000 -0.00826 -0.00827 2.63399 R14 2.05368 -0.00238 0.00000 -0.00675 -0.00675 2.04694 R15 2.62795 -0.00462 0.00000 -0.00974 -0.00974 2.61821 R16 2.05304 -0.00235 0.00000 -0.00666 -0.00666 2.04638 R17 2.05009 -0.00214 0.00000 -0.00602 -0.00602 2.04407 R18 2.64148 -0.00386 0.00000 -0.00834 -0.00834 2.63314 R19 2.64804 -0.00318 0.00000 -0.00693 -0.00693 2.64110 R20 2.63938 -0.00386 0.00000 -0.00836 -0.00836 2.63102 R21 2.05663 -0.00246 0.00000 -0.00699 -0.00699 2.04965 R22 2.63587 -0.00373 0.00000 -0.00806 -0.00805 2.62782 R23 2.05384 -0.00237 0.00000 -0.00672 -0.00672 2.04712 R24 2.64123 -0.00391 0.00000 -0.00849 -0.00849 2.63274 R25 2.05357 -0.00231 0.00000 -0.00655 -0.00655 2.04701 R26 2.63317 -0.00370 0.00000 -0.00788 -0.00788 2.62530 R27 2.05378 -0.00228 0.00000 -0.00645 -0.00645 2.04733 R28 2.05404 -0.00203 0.00000 -0.00575 -0.00575 2.04830 R29 1.85031 -0.00337 0.00000 -0.00652 -0.00652 1.84379 A1 1.92987 0.00170 0.00000 0.01060 0.01059 1.94046 A2 1.89423 -0.00074 0.00000 -0.00323 -0.00324 1.89099 A3 1.90024 -0.00040 0.00000 -0.00202 -0.00205 1.89819 A4 1.94348 -0.00040 0.00000 -0.00104 -0.00104 1.94244 A5 1.89714 -0.00016 0.00000 0.00141 0.00140 1.89854 A6 1.89820 -0.00002 0.00000 -0.00603 -0.00604 1.89216 A7 2.12777 -0.00059 0.00000 -0.00224 -0.00285 2.12492 A8 2.04003 -0.00107 0.00000 -0.00415 -0.00476 2.03527 A9 2.11537 0.00167 0.00000 0.00678 0.00616 2.12153 A10 2.14546 -0.00115 0.00000 -0.00472 -0.00473 2.14073 A11 2.05729 0.00133 0.00000 0.00512 0.00511 2.06240 A12 2.08027 -0.00018 0.00000 -0.00043 -0.00042 2.07985 A13 2.09877 0.00003 0.00000 0.00026 0.00024 2.09901 A14 2.10180 0.00078 0.00000 0.00488 0.00485 2.10665 A15 2.08254 -0.00081 0.00000 -0.00499 -0.00502 2.07752 A16 2.09622 -0.00001 0.00000 -0.00032 -0.00031 2.09591 A17 2.09022 0.00001 0.00000 0.00021 0.00020 2.09042 A18 2.09675 -0.00000 0.00000 0.00011 0.00011 2.09685 A19 2.09515 0.00028 0.00000 0.00088 0.00089 2.09604 A20 2.09332 -0.00011 0.00000 -0.00025 -0.00025 2.09307 A21 2.09471 -0.00017 0.00000 -0.00063 -0.00064 2.09407 A22 2.09349 -0.00001 0.00000 -0.00019 -0.00019 2.09330 A23 2.09620 -0.00002 0.00000 -0.00007 -0.00007 2.09613 A24 2.09350 0.00003 0.00000 0.00026 0.00026 2.09375 A25 2.10247 -0.00010 0.00000 -0.00021 -0.00022 2.10225 A26 2.06631 0.00118 0.00000 0.00712 0.00712 2.07343 A27 2.11441 -0.00108 0.00000 -0.00691 -0.00691 2.10750 A28 2.11163 -0.00174 0.00000 -0.00698 -0.00698 2.10465 A29 2.09374 0.00167 0.00000 0.00660 0.00660 2.10034 A30 2.07705 0.00008 0.00000 0.00052 0.00051 2.07756 A31 2.10576 -0.00026 0.00000 -0.00116 -0.00117 2.10459 A32 2.08700 0.00054 0.00000 0.00316 0.00316 2.09017 A33 2.09031 -0.00028 0.00000 -0.00196 -0.00196 2.08835 A34 2.09404 0.00027 0.00000 0.00107 0.00107 2.09510 A35 2.09145 -0.00019 0.00000 -0.00084 -0.00084 2.09060 A36 2.09767 -0.00008 0.00000 -0.00020 -0.00020 2.09747 A37 2.08958 0.00007 0.00000 0.00016 0.00016 2.08974 A38 2.09711 -0.00000 0.00000 0.00012 0.00012 2.09723 A39 2.09648 -0.00007 0.00000 -0.00027 -0.00027 2.09621 A40 2.09730 -0.00014 0.00000 -0.00062 -0.00062 2.09667 A41 2.09532 0.00002 0.00000 0.00001 0.00001 2.09534 A42 2.09056 0.00012 0.00000 0.00061 0.00061 2.09117 A43 2.10258 -0.00002 0.00000 0.00010 0.00010 2.10268 A44 2.08567 0.00106 0.00000 0.00644 0.00645 2.09212 A45 2.09492 -0.00104 0.00000 -0.00655 -0.00655 2.08837 A46 1.82772 0.00325 0.00000 0.02017 0.02017 1.84789 D1 1.24762 0.00034 0.00000 0.02370 0.02361 1.27123 D2 -1.88698 -0.00008 0.00000 -0.04079 -0.04070 -1.92768 D3 -2.89907 0.00043 0.00000 0.02702 0.02693 -2.87215 D4 0.24952 0.00001 0.00000 -0.03747 -0.03738 0.21213 D5 -0.83552 -0.00024 0.00000 0.01683 0.01674 -0.81877 D6 2.31307 -0.00066 0.00000 -0.04766 -0.04757 2.26551 D7 -2.20392 -0.00034 0.00000 -0.03891 -0.03891 -2.24283 D8 0.98001 -0.00040 0.00000 -0.04269 -0.04270 0.93732 D9 1.97184 -0.00029 0.00000 -0.04132 -0.04132 1.93052 D10 -1.12741 -0.00035 0.00000 -0.04510 -0.04510 -1.17251 D11 -0.11891 0.00009 0.00000 -0.03414 -0.03413 -0.15304 D12 3.06502 0.00003 0.00000 -0.03792 -0.03791 3.02711 D13 -0.20905 -0.00080 0.00000 -0.00811 -0.00810 -0.21714 D14 1.91916 0.00057 0.00000 0.00231 0.00230 1.92146 D15 -2.27389 0.00012 0.00000 -0.00047 -0.00047 -2.27437 D16 0.04141 0.00037 0.00000 0.02099 0.02088 0.06228 D17 -3.11992 0.00033 0.00000 0.01886 0.01874 -3.10117 D18 -3.10748 0.00080 0.00000 0.08819 0.08831 -3.01917 D19 0.01438 0.00076 0.00000 0.08606 0.08618 0.10056 D20 3.12329 0.00003 0.00000 0.00079 0.00079 3.12408 D21 -0.03116 0.00032 0.00000 0.01397 0.01400 -0.01715 D22 0.00168 0.00006 0.00000 0.00288 0.00288 0.00456 D23 3.13042 0.00034 0.00000 0.01607 0.01610 -3.13667 D24 -3.12461 -0.00003 0.00000 -0.00187 -0.00186 -3.12647 D25 0.01493 0.00002 0.00000 0.00085 0.00087 0.01580 D26 -0.00199 -0.00008 0.00000 -0.00397 -0.00396 -0.00596 D27 3.13755 -0.00003 0.00000 -0.00125 -0.00124 3.13631 D28 -0.00085 0.00001 0.00000 0.00028 0.00028 -0.00057 D29 3.13933 0.00008 0.00000 0.00353 0.00352 -3.14034 D30 -3.12973 -0.00029 0.00000 -0.01283 -0.01279 3.14067 D31 0.01045 -0.00021 0.00000 -0.00958 -0.00955 0.00090 D32 0.00030 -0.00005 0.00000 -0.00241 -0.00241 -0.00211 D33 -3.14123 0.00001 0.00000 0.00038 0.00038 -3.14085 D34 -3.13987 -0.00012 0.00000 -0.00568 -0.00567 3.13765 D35 0.00179 -0.00006 0.00000 -0.00289 -0.00288 -0.00109 D36 -0.00061 0.00003 0.00000 0.00133 0.00133 0.00073 D37 -3.14127 0.00004 0.00000 0.00177 0.00177 -3.13950 D38 3.14092 -0.00003 0.00000 -0.00146 -0.00146 3.13946 D39 0.00026 -0.00002 0.00000 -0.00103 -0.00102 -0.00076 D40 0.00146 0.00004 0.00000 0.00188 0.00187 0.00334 D41 -3.13802 -0.00002 0.00000 -0.00094 -0.00092 -3.13894 D42 -3.14106 0.00003 0.00000 0.00145 0.00144 -3.13962 D43 0.00264 -0.00003 0.00000 -0.00137 -0.00136 0.00129 D44 -3.11112 0.00003 0.00000 0.00223 0.00224 -3.10888 D45 0.01415 0.00011 0.00000 0.00541 0.00542 0.01957 D46 -0.01147 0.00013 0.00000 0.00613 0.00613 -0.00535 D47 3.11380 0.00020 0.00000 0.00930 0.00930 3.12311 D48 3.11197 -0.00013 0.00000 -0.00352 -0.00351 3.10847 D49 -0.02324 -0.00011 0.00000 -0.00319 -0.00318 -0.02642 D50 0.01188 -0.00014 0.00000 -0.00704 -0.00705 0.00483 D51 -3.12333 -0.00013 0.00000 -0.00672 -0.00672 -3.13005 D52 0.00301 -0.00005 0.00000 -0.00238 -0.00238 0.00063 D53 3.13557 0.00002 0.00000 0.00086 0.00086 3.13643 D54 -3.12223 -0.00014 0.00000 -0.00561 -0.00561 -3.12784 D55 0.01033 -0.00006 0.00000 -0.00237 -0.00236 0.00797 D56 0.00517 -0.00001 0.00000 -0.00052 -0.00052 0.00465 D57 3.14079 0.00005 0.00000 0.00207 0.00207 -3.14032 D58 -3.12735 -0.00008 0.00000 -0.00378 -0.00378 -3.13113 D59 0.00826 -0.00003 0.00000 -0.00118 -0.00118 0.00708 D60 -0.00475 -0.00001 0.00000 -0.00040 -0.00040 -0.00516 D61 3.13600 0.00005 0.00000 0.00260 0.00260 3.13860 D62 -3.14037 -0.00006 0.00000 -0.00300 -0.00300 3.13981 D63 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D64 -0.00385 0.00008 0.00000 0.00424 0.00424 0.00039 D65 3.13133 0.00008 0.00000 0.00396 0.00397 3.13529 D66 3.13857 0.00002 0.00000 0.00125 0.00125 3.13982 D67 -0.00943 0.00002 0.00000 0.00097 0.00097 -0.00846 Item Value Threshold Converged? Maximum Force 0.006446 0.000450 NO RMS Force 0.001628 0.000300 NO Maximum Displacement 0.111003 0.001800 NO RMS Displacement 0.034914 0.001200 NO Predicted change in Energy=-6.299609D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031450 -0.013599 0.004314 2 6 0 0.013012 -0.008626 1.546353 3 6 0 1.264447 -0.000647 2.341565 4 6 0 2.532348 0.076224 1.753680 5 6 0 3.671520 0.101078 2.547468 6 6 0 3.557300 0.050266 3.933320 7 6 0 2.299138 -0.023175 4.528677 8 6 0 1.160878 -0.046465 3.739107 9 1 0 0.177915 -0.100823 4.187272 10 1 0 2.210061 -0.060764 5.607251 11 1 0 4.447592 0.070511 4.549984 12 1 0 4.648290 0.161822 2.084335 13 1 0 2.640761 0.117374 0.679480 14 8 0 -1.086075 0.051081 2.081267 15 6 0 0.463662 -1.372782 -0.537408 16 6 0 1.487747 -1.468353 -1.477450 17 6 0 1.855922 -2.704925 -2.000684 18 6 0 1.199946 -3.859125 -1.586881 19 6 0 0.170687 -3.771483 -0.652047 20 6 0 -0.194671 -2.536649 -0.130795 21 1 0 -1.000456 -2.476686 0.591687 22 1 0 -0.345760 -4.667076 -0.328081 23 1 0 1.485581 -4.822372 -1.991803 24 1 0 2.650702 -2.763650 -2.734437 25 1 0 1.994925 -0.570682 -1.814152 26 8 0 -1.259643 0.336976 -0.457788 27 1 0 -1.844842 0.286349 0.321285 28 1 0 0.739774 0.744615 -0.341388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542158 0.000000 3 C 2.642574 1.482739 0.000000 4 C 3.053334 2.529277 1.399676 0.000000 5 C 4.441947 3.794595 2.418004 1.388679 0.000000 6 C 5.279469 4.273530 2.791675 2.408740 1.391479 7 C 5.060866 3.757770 2.419617 2.786552 2.413309 8 C 3.901970 2.475318 1.402123 2.416175 2.783001 9 H 4.186430 2.647667 2.144112 3.390733 3.864582 10 H 6.011778 4.617427 3.400368 3.869450 3.394750 11 H 6.338179 5.356637 3.874867 3.389322 2.147858 12 H 5.066801 4.669505 3.397492 2.143331 1.082710 13 H 2.698427 2.769912 2.161180 1.080441 2.133567 14 O 2.359403 1.223802 2.365457 3.633309 4.780644 15 C 1.525663 2.531021 3.288237 3.410010 4.688185 16 C 2.536284 3.667293 4.097427 3.730565 4.840656 17 C 3.819941 4.821599 5.149572 4.720974 5.644089 18 C 4.322656 5.104147 5.506788 5.331194 6.235763 19 C 3.817314 4.360839 4.937331 5.115645 6.122864 20 C 2.536762 3.040864 3.830522 4.220781 5.392414 21 H 2.734343 2.833694 3.784525 4.510907 5.683072 22 H 4.680558 5.034220 5.612071 5.925887 6.866048 23 H 5.405856 6.152980 6.486603 6.254647 7.044407 24 H 4.682309 5.733474 5.943206 5.312447 6.094855 25 H 2.733568 3.941686 4.257761 3.665616 4.720801 26 O 1.415401 2.399098 3.784362 4.397475 5.779583 27 H 1.926372 2.244866 3.719083 4.610391 5.951509 28 H 1.093673 2.158500 2.833538 2.837143 4.165905 6 7 8 9 10 6 C 0.000000 7 C 1.393849 0.000000 8 C 2.406224 1.385495 0.000000 9 H 3.392279 2.149924 1.081676 0.000000 10 H 2.151610 1.082899 2.142650 2.479428 0.000000 11 H 1.083192 2.150601 3.387284 4.288480 2.478224 12 H 2.149756 3.395224 3.865708 4.947280 4.290157 13 H 3.381127 3.866882 3.402678 4.291599 4.949764 14 O 4.999103 4.177918 2.794056 2.460895 4.828000 15 C 5.619882 5.554784 4.531425 4.901237 6.521360 16 C 5.988797 6.230607 5.416741 5.972845 7.259204 17 C 6.760042 7.072537 6.363623 6.920104 8.062113 18 C 7.163315 7.302246 6.550119 6.964928 8.197769 19 C 6.862981 6.739438 5.842814 6.073945 7.556937 20 C 6.106263 5.852121 4.797362 4.971697 6.696112 21 H 6.190730 5.692708 4.525880 4.467831 6.426506 22 H 7.459674 7.221454 6.337352 6.443083 7.935899 23 H 7.946176 8.137004 7.467132 7.885682 8.996855 24 H 7.293767 7.770883 7.177008 7.817632 8.779722 25 H 5.988324 6.373679 5.639958 6.288035 7.442011 26 O 6.524337 6.136730 4.860028 4.882091 6.998695 27 H 6.502743 5.913587 4.563620 4.380331 6.671144 28 H 5.166595 5.170943 4.177748 4.641035 6.180347 11 12 13 14 15 11 H 0.000000 12 H 2.475489 0.000000 13 H 4.271725 2.450666 0.000000 14 O 6.059408 5.735435 3.982300 0.000000 15 C 6.620903 5.171040 2.905365 3.359543 0.000000 16 C 6.889031 5.033171 2.914845 4.647334 1.393400 17 C 7.571727 5.718648 3.970469 5.737006 2.419539 18 C 7.978118 6.444914 4.798426 5.828458 2.797394 19 C 7.753320 6.558018 4.795565 4.864407 2.419244 20 C 7.089259 5.970160 3.967375 3.519115 1.397613 21 H 7.199830 6.410776 4.471612 2.935266 2.153392 22 H 8.319644 7.353811 5.729350 5.349209 3.398728 23 H 8.689580 7.173550 5.733349 6.852289 3.880626 24 H 8.020230 5.980745 4.467128 6.713957 3.397734 25 H 6.850470 4.772327 2.666220 5.005342 2.149002 26 O 7.597455 6.434029 4.068754 2.560988 2.428866 27 H 7.584405 6.729384 4.503053 1.930962 2.969724 28 H 6.174776 4.636839 2.247077 3.111908 2.144302 16 17 18 19 20 16 C 0.000000 17 C 1.392277 0.000000 18 C 2.410518 1.390581 0.000000 19 C 2.778551 2.407568 1.393187 0.000000 20 C 2.405258 2.780239 2.411242 1.389247 0.000000 21 H 3.389574 3.864113 3.391027 2.143583 1.083912 22 H 3.861945 3.390433 2.150945 1.083401 2.144871 23 H 3.393230 2.149608 1.083233 2.151339 3.392806 24 H 2.147155 1.083290 2.149801 3.391541 3.863499 25 H 1.084626 2.146884 3.390798 3.863090 3.390140 26 O 3.441958 4.619571 4.993165 4.354654 3.082013 27 H 4.173797 5.294800 5.486054 4.634192 3.301023 28 H 2.597562 3.987277 4.791392 4.562402 3.418220 21 22 23 24 25 21 H 0.000000 22 H 2.464226 0.000000 23 H 4.284512 2.479091 0.000000 24 H 4.947363 4.288631 2.479385 0.000000 25 H 4.288732 4.946480 4.285775 2.466997 0.000000 26 O 3.014177 5.088471 6.042212 5.485235 3.640849 27 H 2.901804 5.215874 6.522356 6.232964 4.476428 28 H 3.778334 5.519507 5.854182 4.656850 2.339753 26 27 28 26 O 0.000000 27 H 0.975692 0.000000 28 H 2.043866 2.707283 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 -0.666442 1.222392 -0.914242 2 6 0 0.612481 1.364840 -0.064350 3 6 0 1.650893 0.306875 -0.033911 4 6 0 1.576560 -0.847231 -0.822330 5 6 0 2.588189 -1.797110 -0.769754 6 6 0 3.682522 -1.605075 0.067966 7 6 0 3.767581 -0.457651 0.854729 8 6 0 2.760464 0.492420 0.802973 9 1 0 2.814224 1.388805 1.405988 10 1 0 4.620135 -0.307189 1.505254 11 1 0 4.470443 -2.347374 0.106387 12 1 0 2.523128 -2.686380 -1.383943 13 1 0 0.735082 -1.013195 -1.479387 14 8 0 0.757166 2.421674 0.535531 15 6 0 -1.624843 0.205506 -0.301821 16 6 0 -2.145558 -0.831829 -1.072766 17 6 0 -3.050237 -1.736898 -0.524277 18 6 0 -3.442907 -1.610494 0.803709 19 6 0 -2.931783 -0.572337 1.579564 20 6 0 -2.028725 0.329293 1.030424 21 1 0 -1.640429 1.137570 1.639341 22 1 0 -3.236302 -0.467328 2.613972 23 1 0 -4.145756 -2.314256 1.232797 24 1 0 -3.450608 -2.535652 -1.136823 25 1 0 -1.853421 -0.928632 -2.112813 26 8 0 -1.271692 2.497014 -1.025468 27 1 0 -0.822337 3.063914 -0.370731 28 1 0 -0.387111 0.884007 -1.916036 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8403727 0.3688646 0.3063782 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 1009.1615524394 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= 1.39D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/630952/Gau-19897.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999991 -0.003422 -0.000036 0.002456 Ang= -0.48 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= 14414592. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 536. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 1701 180. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 536. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1822 459. Error on total polarization charges = 0.01786 SCF Done: E(RB3LYP) = -691.375062078 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 0.002520846 -0.004010838 0.001286379 2 6 -0.001896388 0.007678366 -0.000197579 3 6 -0.000512938 -0.001896527 0.000047161 4 6 -0.000522952 -0.000379384 -0.000291962 5 6 0.000404800 0.000233007 0.000012630 6 6 0.000417806 0.000076637 0.000076663 7 6 -0.000146236 0.000082808 0.000354006 8 6 -0.000112735 -0.000463023 -0.000515465 9 1 -0.000034677 -0.000062633 0.000281361 10 1 0.000006900 -0.000008313 0.000085000 11 1 0.000095694 -0.000065247 0.000081089 12 1 0.000086666 0.000025755 -0.000022572 13 1 0.000224048 0.000004431 -0.000272001 14 8 0.001018190 -0.002447496 0.001062030 15 6 -0.000988085 0.000498239 0.000083770 16 6 -0.000025520 0.000690906 -0.000247289 17 6 0.000207404 -0.000149291 -0.000177480 18 6 0.000104948 -0.000241754 -0.000171668 19 6 -0.000066311 -0.000367808 0.000090703 20 6 0.000226432 0.000666565 0.000120142 21 1 -0.000143268 -0.000248628 0.000119116 22 1 -0.000035678 -0.000043231 0.000042645 23 1 0.000020836 -0.000081066 -0.000076411 24 1 0.000106398 -0.000027468 -0.000066768 25 1 0.000107292 -0.000045853 0.000091712 26 8 -0.001911366 0.000390042 -0.001384841 27 1 0.001539590 0.000111858 -0.000577089 28 1 -0.000691696 0.000079947 0.000166720 ------------------------------------------------------------------- Cartesian Forces: Max 0.007678366 RMS 0.001155901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002606957 RMS 0.000517225 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.54D-04 DEPred=-6.30D-04 R= 7.21D-01 TightC=F SS= 1.41D+00 RLast= 1.91D-01 DXNew= 5.0454D-01 5.7420D-01 Trust test= 7.21D-01 RLast= 1.91D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00368 0.00692 0.01167 0.01413 Eigenvalues --- 0.01578 0.01699 0.02053 0.02097 0.02109 Eigenvalues --- 0.02113 0.02122 0.02124 0.02125 0.02134 Eigenvalues --- 0.02138 0.02142 0.02145 0.02148 0.02149 Eigenvalues --- 0.02155 0.02157 0.02172 0.05716 0.06004 Eigenvalues --- 0.08190 0.15497 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16474 0.18359 0.19915 0.21993 Eigenvalues --- 0.22000 0.22000 0.22005 0.23428 0.23474 Eigenvalues --- 0.23616 0.24985 0.24991 0.25645 0.28222 Eigenvalues --- 0.29512 0.33092 0.33758 0.34925 0.35140 Eigenvalues --- 0.35176 0.35183 0.35192 0.35195 0.35220 Eigenvalues --- 0.35240 0.35415 0.35568 0.41416 0.41864 Eigenvalues --- 0.41921 0.41938 0.42395 0.45265 0.45612 Eigenvalues --- 0.45681 0.46053 0.46289 0.46301 0.46719 Eigenvalues --- 0.47196 0.51532 0.91056 RFO step: Lambda=-1.25047945D-03 EMin= 2.27865926D-03 Quartic linear search produced a step of -0.20328. Iteration 1 RMS(Cart)= 0.11531423 RMS(Int)= 0.00260392 Iteration 2 RMS(Cart)= 0.00573957 RMS(Int)= 0.00088540 Iteration 3 RMS(Cart)= 0.00000861 RMS(Int)= 0.00088539 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91426 0.00072 0.00176 -0.00887 -0.00711 2.90715 R2 2.88309 -0.00065 0.00069 -0.00602 -0.00533 2.87775 R3 2.67472 0.00110 -0.00240 0.01690 0.01450 2.68922 R4 2.06674 -0.00044 0.00209 -0.01403 -0.01194 2.05480 R5 2.80197 -0.00018 0.00177 -0.01141 -0.00963 2.79234 R6 2.31265 -0.00057 0.00142 -0.00932 -0.00790 2.30475 R7 2.64500 0.00036 0.00156 -0.00908 -0.00751 2.63749 R8 2.64963 0.00011 0.00131 -0.00799 -0.00667 2.64296 R9 2.62422 0.00060 0.00194 -0.01103 -0.00909 2.61514 R10 2.04174 0.00029 0.00137 -0.00782 -0.00645 2.03529 R11 2.62951 0.00025 0.00182 -0.01086 -0.00904 2.62048 R12 2.04603 0.00009 0.00138 -0.00833 -0.00696 2.03907 R13 2.63399 0.00045 0.00168 -0.00964 -0.00796 2.62603 R14 2.04694 0.00012 0.00137 -0.00823 -0.00686 2.04008 R15 2.61821 0.00046 0.00198 -0.01154 -0.00956 2.60864 R16 2.04638 0.00008 0.00135 -0.00821 -0.00686 2.03953 R17 2.04407 0.00015 0.00122 -0.00725 -0.00603 2.03804 R18 2.63314 0.00042 0.00170 -0.00981 -0.00812 2.62503 R19 2.64110 -0.00001 0.00141 -0.00879 -0.00738 2.63373 R20 2.63102 0.00049 0.00170 -0.00971 -0.00801 2.62301 R21 2.04965 -0.00002 0.00142 -0.00885 -0.00743 2.04221 R22 2.62782 0.00026 0.00164 -0.00970 -0.00806 2.61975 R23 2.04712 0.00012 0.00137 -0.00820 -0.00683 2.04029 R24 2.63274 0.00038 0.00173 -0.01004 -0.00832 2.62442 R25 2.04701 0.00011 0.00133 -0.00803 -0.00669 2.04032 R26 2.62530 0.00054 0.00160 -0.00902 -0.00742 2.61787 R27 2.04733 0.00007 0.00131 -0.00798 -0.00667 2.04066 R28 2.04830 0.00017 0.00117 -0.00686 -0.00569 2.04261 R29 1.84379 -0.00139 0.00133 -0.01037 -0.00905 1.83475 A1 1.94046 0.00058 -0.00215 0.01797 0.01579 1.95625 A2 1.89099 0.00090 0.00066 0.00198 0.00260 1.89359 A3 1.89819 -0.00046 0.00042 -0.00517 -0.00477 1.89342 A4 1.94244 -0.00072 0.00021 -0.00255 -0.00241 1.94003 A5 1.89854 0.00010 -0.00028 0.00066 0.00036 1.89890 A6 1.89216 -0.00042 0.00123 -0.01380 -0.01259 1.87957 A7 2.12492 -0.00188 0.00058 -0.00581 -0.01128 2.11364 A8 2.03527 0.00261 0.00097 0.00587 0.00076 2.03603 A9 2.12153 -0.00062 -0.00125 0.00971 0.00234 2.12387 A10 2.14073 -0.00044 0.00096 -0.00729 -0.00633 2.13440 A11 2.06240 0.00051 -0.00104 0.00811 0.00707 2.06947 A12 2.07985 -0.00007 0.00009 -0.00078 -0.00069 2.07916 A13 2.09901 0.00006 -0.00005 0.00051 0.00044 2.09945 A14 2.10665 0.00017 -0.00099 0.00693 0.00590 2.11255 A15 2.07752 -0.00023 0.00102 -0.00745 -0.00647 2.07105 A16 2.09591 -0.00001 0.00006 -0.00035 -0.00027 2.09564 A17 2.09042 0.00002 -0.00004 0.00032 0.00028 2.09070 A18 2.09685 -0.00002 -0.00002 0.00002 -0.00001 2.09685 A19 2.09604 -0.00012 -0.00018 0.00074 0.00056 2.09660 A20 2.09307 0.00008 0.00005 -0.00005 0.00000 2.09307 A21 2.09407 0.00004 0.00013 -0.00070 -0.00057 2.09351 A22 2.09330 0.00007 0.00004 -0.00000 0.00003 2.09333 A23 2.09613 -0.00005 0.00001 -0.00027 -0.00025 2.09588 A24 2.09375 -0.00002 -0.00005 0.00027 0.00022 2.09397 A25 2.10225 0.00006 0.00004 -0.00012 -0.00008 2.10217 A26 2.07343 0.00022 -0.00145 0.01009 0.00865 2.08208 A27 2.10750 -0.00028 0.00140 -0.00998 -0.00857 2.09893 A28 2.10465 -0.00067 0.00142 -0.01089 -0.00947 2.09518 A29 2.10034 0.00065 -0.00134 0.01042 0.00908 2.10942 A30 2.07756 0.00002 -0.00010 0.00067 0.00056 2.07812 A31 2.10459 0.00003 0.00024 -0.00135 -0.00112 2.10347 A32 2.09017 0.00002 -0.00064 0.00410 0.00345 2.09362 A33 2.08835 -0.00005 0.00040 -0.00267 -0.00228 2.08607 A34 2.09510 -0.00003 -0.00022 0.00127 0.00105 2.09616 A35 2.09060 0.00004 0.00017 -0.00093 -0.00076 2.08984 A36 2.09747 -0.00001 0.00004 -0.00032 -0.00028 2.09718 A37 2.08974 -0.00007 -0.00003 0.00000 -0.00003 2.08971 A38 2.09723 0.00002 -0.00002 0.00015 0.00013 2.09736 A39 2.09621 0.00005 0.00005 -0.00015 -0.00009 2.09612 A40 2.09667 0.00007 0.00013 -0.00054 -0.00041 2.09626 A41 2.09534 -0.00001 -0.00000 0.00002 0.00002 2.09535 A42 2.09117 -0.00006 -0.00012 0.00051 0.00039 2.09156 A43 2.10268 -0.00002 -0.00002 -0.00000 -0.00003 2.10265 A44 2.09212 0.00027 -0.00131 0.00946 0.00815 2.10027 A45 2.08837 -0.00025 0.00133 -0.00946 -0.00812 2.08025 A46 1.84789 -0.00155 -0.00410 0.01772 0.01362 1.86151 D1 1.27123 -0.00111 -0.00480 -0.12422 -0.12882 1.14241 D2 -1.92768 0.00101 0.00827 0.06689 0.07490 -1.85277 D3 -2.87215 -0.00104 -0.00547 -0.11454 -0.11976 -2.99190 D4 0.21213 0.00108 0.00760 0.07657 0.08396 0.29610 D5 -0.81877 -0.00129 -0.00340 -0.13274 -0.13591 -0.95468 D6 2.26551 0.00083 0.00967 0.05837 0.06782 2.33332 D7 -2.24283 0.00033 0.00791 -0.04767 -0.03976 -2.28259 D8 0.93732 0.00030 0.00868 -0.05390 -0.04523 0.89209 D9 1.93052 -0.00071 0.00840 -0.06077 -0.05238 1.87814 D10 -1.17251 -0.00075 0.00917 -0.06701 -0.05785 -1.23036 D11 -0.15304 0.00019 0.00694 -0.04261 -0.03566 -0.18870 D12 3.02711 0.00015 0.00771 -0.04885 -0.04113 2.98598 D13 -0.21714 -0.00021 0.00165 -0.00627 -0.00461 -0.22176 D14 1.92146 0.00065 -0.00047 0.01590 0.01540 1.93687 D15 -2.27437 0.00006 0.00010 0.00638 0.00650 -2.26787 D16 0.06228 0.00129 -0.00424 0.17400 0.16970 0.23199 D17 -3.10117 0.00140 -0.00381 0.17639 0.17252 -2.92865 D18 -3.01917 -0.00104 -0.01795 -0.02637 -0.04426 -3.06343 D19 0.10056 -0.00092 -0.01752 -0.02398 -0.04144 0.05911 D20 3.12408 -0.00006 -0.00016 -0.00109 -0.00127 3.12281 D21 -0.01715 0.00004 -0.00285 0.01875 0.01594 -0.00121 D22 0.00456 -0.00019 -0.00059 -0.00361 -0.00420 0.00036 D23 -3.13667 -0.00008 -0.00327 0.01624 0.01301 -3.12366 D24 -3.12647 0.00004 0.00038 -0.00122 -0.00084 -3.12731 D25 0.01580 0.00000 -0.00018 0.00053 0.00036 0.01616 D26 -0.00596 0.00015 0.00081 0.00099 0.00181 -0.00415 D27 3.13631 0.00011 0.00025 0.00275 0.00301 3.13932 D28 -0.00057 0.00012 -0.00006 0.00467 0.00460 0.00403 D29 -3.14034 0.00007 -0.00072 0.00702 0.00629 -3.13405 D30 3.14067 0.00002 0.00260 -0.01485 -0.01220 3.12847 D31 0.00090 -0.00003 0.00194 -0.01250 -0.01052 -0.00961 D32 -0.00211 -0.00001 0.00049 -0.00308 -0.00258 -0.00469 D33 -3.14085 -0.00006 -0.00008 -0.00181 -0.00188 3.14045 D34 3.13765 0.00003 0.00115 -0.00544 -0.00427 3.13338 D35 -0.00109 -0.00002 0.00059 -0.00416 -0.00357 -0.00466 D36 0.00073 -0.00003 -0.00027 0.00046 0.00019 0.00091 D37 -3.13950 -0.00004 -0.00036 0.00049 0.00012 -3.13938 D38 3.13946 0.00003 0.00030 -0.00081 -0.00051 3.13895 D39 -0.00076 0.00001 0.00021 -0.00079 -0.00058 -0.00134 D40 0.00334 -0.00004 -0.00038 0.00057 0.00018 0.00352 D41 -3.13894 0.00000 0.00019 -0.00121 -0.00102 -3.13996 D42 -3.13962 -0.00003 -0.00029 0.00055 0.00025 -3.13937 D43 0.00129 0.00001 0.00028 -0.00124 -0.00096 0.00033 D44 -3.10888 -0.00002 -0.00046 0.00219 0.00175 -3.10713 D45 0.01957 0.00005 -0.00110 0.00834 0.00726 0.02683 D46 -0.00535 0.00003 -0.00125 0.00856 0.00731 0.00197 D47 3.12311 0.00010 -0.00189 0.01471 0.01282 3.13593 D48 3.10847 -0.00001 0.00071 -0.00382 -0.00308 3.10539 D49 -0.02642 -0.00001 0.00065 -0.00354 -0.00287 -0.02929 D50 0.00483 -0.00003 0.00143 -0.00970 -0.00827 -0.00344 D51 -3.13005 -0.00003 0.00137 -0.00942 -0.00806 -3.13811 D52 0.00063 0.00000 0.00048 -0.00275 -0.00227 -0.00163 D53 3.13643 0.00002 -0.00017 0.00159 0.00141 3.13785 D54 -3.12784 -0.00006 0.00114 -0.00895 -0.00779 -3.13563 D55 0.00797 -0.00005 0.00048 -0.00460 -0.00411 0.00385 D56 0.00465 -0.00004 0.00011 -0.00204 -0.00193 0.00272 D57 -3.14032 -0.00001 -0.00042 0.00199 0.00156 -3.13876 D58 -3.13113 -0.00005 0.00077 -0.00640 -0.00562 -3.13675 D59 0.00708 -0.00003 0.00024 -0.00237 -0.00213 0.00495 D60 -0.00516 0.00004 0.00008 0.00090 0.00097 -0.00418 D61 3.13860 0.00003 -0.00053 0.00420 0.00368 -3.14091 D62 3.13981 0.00002 0.00061 -0.00313 -0.00252 3.13730 D63 0.00039 0.00000 0.00000 0.00018 0.00019 0.00057 D64 0.00039 -0.00001 -0.00086 0.00504 0.00418 0.00457 D65 3.13529 -0.00000 -0.00081 0.00483 0.00403 3.13933 D66 3.13982 0.00000 -0.00025 0.00174 0.00148 3.14131 D67 -0.00846 0.00001 -0.00020 0.00153 0.00134 -0.00712 Item Value Threshold Converged? Maximum Force 0.002607 0.000450 NO RMS Force 0.000517 0.000300 NO Maximum Displacement 0.486396 0.001800 NO RMS Displacement 0.116877 0.001200 NO Predicted change in Energy=-7.513686D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019939 0.037488 -0.033067 2 6 0 -0.007313 0.135186 1.501981 3 6 0 1.236588 0.046848 2.294654 4 6 0 2.500864 0.144815 1.711568 5 6 0 3.638600 0.078555 2.496594 6 6 0 3.527351 -0.090631 3.868428 7 6 0 2.273603 -0.188538 4.459711 8 6 0 1.136718 -0.118330 3.679863 9 1 0 0.161077 -0.192209 4.133509 10 1 0 2.187752 -0.318154 5.527726 11 1 0 4.416502 -0.143064 4.478444 12 1 0 4.611813 0.162212 2.038160 13 1 0 2.613267 0.288885 0.650154 14 8 0 -1.106095 0.128778 2.031241 15 6 0 0.472150 -1.335719 -0.511452 16 6 0 1.463562 -1.443654 -1.478440 17 6 0 1.854571 -2.688753 -1.951185 18 6 0 1.257302 -3.838582 -1.458205 19 6 0 0.264422 -3.739106 -0.492276 20 6 0 -0.123634 -2.495902 -0.020087 21 1 0 -0.899352 -2.435604 0.730230 22 1 0 -0.203887 -4.631396 -0.104170 23 1 0 1.562429 -4.807797 -1.823245 24 1 0 2.624008 -2.757802 -2.705439 25 1 0 1.931497 -0.553121 -1.873265 26 8 0 -1.276291 0.352796 -0.528559 27 1 0 -1.875657 0.345069 0.235220 28 1 0 0.710425 0.786147 -0.413961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538396 0.000000 3 C 2.626521 1.477642 0.000000 4 C 3.034841 2.516937 1.395702 0.000000 5 C 4.415380 3.779569 2.410694 1.383871 0.000000 6 C 5.247859 4.259685 2.782671 2.400241 1.386697 7 C 5.031416 3.749072 2.412110 2.777601 2.405906 8 C 3.880377 2.473105 1.398592 2.409217 2.774581 9 H 4.175289 2.657156 2.143655 3.384374 3.853046 10 H 5.978990 4.607651 3.389792 3.856870 3.383799 11 H 6.302071 5.339185 3.862235 3.377595 2.140555 12 H 5.038933 4.650220 3.386922 2.136134 1.079030 13 H 2.693575 2.759832 2.158288 1.077028 2.122471 14 O 2.353222 1.219622 2.358869 3.621133 4.767725 15 C 1.522841 2.539164 3.220262 3.354024 4.590742 16 C 2.523278 3.679554 4.063170 3.711519 4.780042 17 C 3.804924 4.833798 5.088475 4.675742 5.533850 18 C 4.311149 5.113980 5.401940 5.240359 6.054336 19 C 3.812258 4.365895 4.800577 4.994341 5.907026 20 C 2.537488 3.041849 3.697811 4.106093 5.207294 21 H 2.746616 2.828479 3.629357 4.379846 5.480332 22 H 4.674787 5.033753 5.451174 5.781416 6.611529 23 H 5.390807 6.160706 6.374233 6.156616 6.844555 24 H 4.662231 5.744181 5.898469 5.286804 6.011279 25 H 2.718309 3.952852 4.267835 3.696257 4.733802 26 O 1.423075 2.404319 3.791925 4.396399 5.777794 27 H 1.939037 2.267034 3.743831 4.623163 5.965892 28 H 1.087355 2.147029 2.856573 2.852166 4.188821 6 7 8 9 10 6 C 0.000000 7 C 1.389635 0.000000 8 C 2.398218 1.380434 0.000000 9 H 3.378222 2.137565 1.078484 0.000000 10 H 2.144659 1.079271 2.135228 2.463151 0.000000 11 H 1.079564 2.143463 3.375696 4.269664 2.469610 12 H 2.142399 3.384400 3.853592 4.932053 4.275967 13 H 3.367027 3.854352 3.394871 4.287009 4.933585 14 O 4.989210 4.173789 2.794499 2.475538 4.824373 15 C 5.483416 5.410519 4.414839 4.793750 6.360062 16 C 5.888879 6.123162 5.335859 5.895468 7.132850 17 C 6.589107 6.893929 6.231460 6.791477 7.852698 18 C 6.897339 7.026907 6.344648 6.764984 7.877968 19 C 6.555442 6.416035 5.592643 5.830012 7.186273 20 C 5.851117 5.580256 4.575037 4.758195 6.392442 21 H 5.911250 5.387576 4.267982 4.211845 6.085209 22 H 7.093816 6.834175 6.040190 6.147967 7.486137 23 H 7.649034 7.830636 7.242687 7.664878 8.636243 24 H 7.151613 7.619927 7.067597 7.708405 8.598093 25 H 5.977265 6.352680 5.626539 6.272637 7.409153 26 O 6.527258 6.146350 4.873950 4.908964 7.009162 27 H 6.525529 5.945369 4.599424 4.430982 6.705354 28 H 5.200257 5.210203 4.214166 4.683849 6.221384 11 12 13 14 15 11 H 0.000000 12 H 2.467049 0.000000 13 H 4.253709 2.436553 0.000000 14 O 6.046633 5.718010 3.970729 0.000000 15 C 6.471429 5.087349 2.927977 3.331800 0.000000 16 C 6.774647 4.985655 2.975638 4.625315 1.389106 17 C 7.374561 5.625412 4.026030 5.706465 2.411353 18 C 7.673409 6.283603 4.829058 5.788076 2.788751 19 C 7.408059 6.365783 4.800722 4.817363 2.412424 20 C 6.810687 5.807443 3.961677 3.473056 1.393708 21 H 6.896604 6.231553 4.446092 2.882954 2.152333 22 H 7.905281 7.124550 5.719661 5.294640 3.388863 23 H 8.343665 6.993581 5.761782 6.807925 3.868441 24 H 7.852265 5.914354 4.532375 6.684471 3.386207 25 H 6.832833 4.795314 2.746167 4.993708 2.143989 26 O 7.597621 6.426051 4.064740 2.575214 2.430724 27 H 7.604899 6.735821 4.508410 1.965884 2.982409 28 H 6.207581 4.650056 2.236162 3.116230 2.137427 16 17 18 19 20 16 C 0.000000 17 C 1.388038 0.000000 18 C 2.403879 1.386314 0.000000 19 C 2.771202 2.400049 1.388786 0.000000 20 C 2.398585 2.771214 2.403738 1.385318 0.000000 21 H 3.383127 3.852034 3.377684 2.132606 1.080902 22 H 3.851065 3.379730 2.144070 1.079870 2.138655 23 H 3.383212 2.142910 1.079691 2.144388 3.382165 24 H 2.139895 1.079676 2.142794 3.380636 3.850876 25 H 1.080693 2.138437 3.379507 3.851853 3.381158 26 O 3.411202 4.590989 4.985076 4.372502 3.114842 27 H 4.157709 5.281955 5.494184 4.667941 3.347519 28 H 2.583088 3.968257 4.772593 4.547853 3.409199 21 22 23 24 25 21 H 0.000000 22 H 2.449775 0.000000 23 H 4.267071 2.471074 0.000000 24 H 4.931703 4.274804 2.471375 0.000000 25 H 4.282012 4.931722 4.270946 2.456156 0.000000 26 O 3.082499 5.115889 6.030444 5.443065 3.594276 27 H 2.988368 5.260723 6.527613 6.206631 4.443745 28 H 3.778919 5.502882 5.831312 4.633816 2.326849 26 27 28 26 O 0.000000 27 H 0.970905 0.000000 28 H 2.036655 2.702555 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 -0.692479 1.301362 -0.872552 2 6 0 0.629832 1.447241 -0.099975 3 6 0 1.623858 0.354211 -0.074991 4 6 0 1.557006 -0.734498 -0.945753 5 6 0 2.523110 -1.724320 -0.901124 6 6 0 3.561467 -1.641027 0.014194 7 6 0 3.638347 -0.561109 0.885372 8 6 0 2.678642 0.430118 0.840284 9 1 0 2.734101 1.271281 1.512964 10 1 0 4.447928 -0.495919 1.596115 11 1 0 4.313266 -2.415066 0.047660 12 1 0 2.467395 -2.558896 -1.582802 13 1 0 0.767484 -0.815677 -1.673800 14 8 0 0.742837 2.432348 0.610147 15 6 0 -1.587339 0.222476 -0.277343 16 6 0 -2.151319 -0.744923 -1.099341 17 6 0 -3.001019 -1.708413 -0.573655 18 6 0 -3.292663 -1.713393 0.781627 19 6 0 -2.733880 -0.748823 1.609933 20 6 0 -1.884635 0.211144 1.084240 21 1 0 -1.459687 0.956166 1.742048 22 1 0 -2.956994 -0.748197 2.666503 23 1 0 -3.951387 -2.463914 1.192154 24 1 0 -3.435144 -2.452329 -1.224673 25 1 0 -1.934751 -0.746393 -2.158111 26 8 0 -1.349239 2.563754 -0.885740 27 1 0 -0.891633 3.122321 -0.236697 28 1 0 -0.462916 1.037536 -1.902133 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8127297 0.3872227 0.3183765 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 1015.0842485704 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= 1.46D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/630952/Gau-19897.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999597 -0.027548 -0.006228 -0.002912 Ang= -3.25 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= 14126700. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 178. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1698 159. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1794 518. Error on total polarization charges = 0.01763 SCF Done: E(RB3LYP) = -691.373906033 A.U. after 12 cycles NFock= 12 Conv=0.67D-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 -0.003169462 0.004607240 0.000111445 2 6 -0.000518185 -0.018638553 -0.002844601 3 6 -0.000370679 0.005009439 -0.000428792 4 6 -0.000071577 0.001574482 -0.001357821 5 6 0.002233339 -0.000248502 -0.000398793 6 6 0.002010268 -0.000040671 0.001562935 7 6 0.000728103 -0.000584204 0.001916431 8 6 -0.002287472 0.000161011 -0.000060467 9 1 -0.002581181 -0.000016770 0.000303544 10 1 -0.000222160 -0.000407452 0.002616211 11 1 0.002250212 -0.000110231 0.001542169 12 1 0.002458492 0.000100751 -0.001145233 13 1 -0.000487561 0.000104904 -0.002935201 14 8 -0.004869333 0.007111392 0.003987282 15 6 -0.001729595 0.003254088 0.003465840 16 6 0.000756441 0.001068239 -0.000973719 17 6 0.001489470 -0.000300271 -0.001378055 18 6 0.000613469 -0.001816767 -0.000733951 19 6 -0.000380592 -0.001396386 0.000486596 20 6 -0.001791215 0.000450511 0.001010253 21 1 -0.001567961 0.000908473 0.001547517 22 1 -0.001158184 -0.002027677 0.000973153 23 1 0.000727599 -0.002331531 -0.000980033 24 1 0.001898948 -0.000209249 -0.001896648 25 1 0.000940496 0.002414226 -0.000752757 26 8 0.002325862 0.000123350 -0.003910786 27 1 0.000469265 -0.001083398 0.002902551 28 1 0.002303192 0.002323556 -0.002629068 ------------------------------------------------------------------- Cartesian Forces: Max 0.018638553 RMS 0.002868320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006081227 RMS 0.001904685 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 3 2 DE= 1.16D-03 DEPred=-7.51D-04 R=-1.54D+00 Trust test=-1.54D+00 RLast= 3.83D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00395 0.00830 0.01413 0.01564 Eigenvalues --- 0.01694 0.02027 0.02086 0.02098 0.02111 Eigenvalues --- 0.02120 0.02123 0.02125 0.02133 0.02138 Eigenvalues --- 0.02140 0.02144 0.02147 0.02148 0.02155 Eigenvalues --- 0.02156 0.02171 0.03638 0.05711 0.05952 Eigenvalues --- 0.08359 0.15689 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16427 0.18425 0.20061 0.21994 Eigenvalues --- 0.22000 0.22000 0.22008 0.23383 0.23473 Eigenvalues --- 0.23589 0.24923 0.24993 0.25290 0.28093 Eigenvalues --- 0.29536 0.33748 0.33816 0.35013 0.35170 Eigenvalues --- 0.35181 0.35186 0.35194 0.35219 0.35239 Eigenvalues --- 0.35355 0.35457 0.35940 0.41397 0.41843 Eigenvalues --- 0.41908 0.41917 0.43080 0.45270 0.45660 Eigenvalues --- 0.45801 0.46211 0.46288 0.46298 0.46778 Eigenvalues --- 0.49869 0.51334 0.91795 RFO step: Lambda=-2.08981213D-04 EMin= 2.27053835D-03 Quartic linear search produced a step of -0.73147. Iteration 1 RMS(Cart)= 0.05654426 RMS(Int)= 0.00081569 Iteration 2 RMS(Cart)= 0.00178091 RMS(Int)= 0.00023756 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00023756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90715 0.00239 0.00520 0.00317 0.00837 2.91551 R2 2.87775 -0.00030 0.00390 -0.00217 0.00173 2.87948 R3 2.68922 -0.00241 -0.01061 0.00154 -0.00907 2.68015 R4 2.05480 0.00398 0.00873 0.00114 0.00987 2.06468 R5 2.79234 0.00361 0.00705 0.00157 0.00862 2.80096 R6 2.30475 0.00608 0.00578 0.00059 0.00637 2.31112 R7 2.63749 0.00415 0.00549 0.00216 0.00765 2.64514 R8 2.64296 0.00317 0.00488 0.00132 0.00620 2.64916 R9 2.61514 0.00557 0.00665 0.00309 0.00973 2.62487 R10 2.03529 0.00286 0.00472 0.00201 0.00673 2.04202 R11 2.62048 0.00475 0.00661 0.00223 0.00884 2.62932 R12 2.03907 0.00271 0.00509 0.00152 0.00660 2.04568 R13 2.62603 0.00470 0.00582 0.00259 0.00842 2.63445 R14 2.04008 0.00273 0.00502 0.00160 0.00662 2.04670 R15 2.60864 0.00573 0.00700 0.00287 0.00987 2.61851 R16 2.03953 0.00265 0.00501 0.00147 0.00649 2.04602 R17 2.03804 0.00246 0.00441 0.00152 0.00593 2.04397 R18 2.62503 0.00465 0.00594 0.00244 0.00837 2.63340 R19 2.63373 0.00313 0.00540 0.00105 0.00645 2.64018 R20 2.62301 0.00465 0.00586 0.00256 0.00842 2.63143 R21 2.04221 0.00267 0.00544 0.00126 0.00670 2.04891 R22 2.61975 0.00438 0.00590 0.00210 0.00799 2.62775 R23 2.04029 0.00269 0.00500 0.00158 0.00657 2.04687 R24 2.62442 0.00470 0.00608 0.00243 0.00852 2.63294 R25 2.04032 0.00263 0.00490 0.00151 0.00641 2.04673 R26 2.61787 0.00470 0.00543 0.00265 0.00808 2.62596 R27 2.04066 0.00253 0.00488 0.00137 0.00625 2.04691 R28 2.04261 0.00225 0.00416 0.00144 0.00560 2.04821 R29 1.83475 0.00201 0.00662 -0.00153 0.00508 1.83983 A1 1.95625 -0.00139 -0.01155 0.00297 -0.00856 1.94769 A2 1.89359 0.00080 -0.00190 0.00555 0.00366 1.89725 A3 1.89342 0.00111 0.00349 0.00110 0.00459 1.89801 A4 1.94003 -0.00029 0.00176 -0.00276 -0.00094 1.93909 A5 1.89890 0.00010 -0.00026 -0.00092 -0.00116 1.89774 A6 1.87957 -0.00025 0.00921 -0.00625 0.00296 1.88253 A7 2.11364 -0.00105 0.00825 -0.00735 0.00250 2.11613 A8 2.03603 0.00263 -0.00056 0.00884 0.00987 2.04591 A9 2.12387 -0.00089 -0.00171 -0.00261 -0.00273 2.12113 A10 2.13440 0.00026 0.00463 -0.00132 0.00331 2.13771 A11 2.06947 -0.00028 -0.00517 0.00179 -0.00337 2.06610 A12 2.07916 0.00002 0.00050 -0.00039 0.00011 2.07927 A13 2.09945 0.00029 -0.00032 0.00050 0.00019 2.09964 A14 2.11255 -0.00096 -0.00432 -0.00021 -0.00452 2.10803 A15 2.07105 0.00067 0.00473 -0.00030 0.00445 2.07550 A16 2.09564 -0.00012 0.00020 -0.00005 0.00015 2.09579 A17 2.09070 0.00008 -0.00020 0.00014 -0.00006 2.09064 A18 2.09685 0.00004 0.00000 -0.00009 -0.00008 2.09676 A19 2.09660 -0.00052 -0.00041 -0.00072 -0.00113 2.09547 A20 2.09307 0.00025 -0.00000 0.00044 0.00044 2.09351 A21 2.09351 0.00027 0.00041 0.00028 0.00070 2.09420 A22 2.09333 0.00019 -0.00002 0.00047 0.00045 2.09378 A23 2.09588 -0.00008 0.00019 -0.00030 -0.00011 2.09577 A24 2.09397 -0.00010 -0.00016 -0.00018 -0.00034 2.09363 A25 2.10217 0.00014 0.00005 0.00019 0.00024 2.10242 A26 2.08208 -0.00091 -0.00632 0.00033 -0.00599 2.07609 A27 2.09893 0.00077 0.00627 -0.00052 0.00575 2.10468 A28 2.09518 0.00012 0.00693 -0.00246 0.00447 2.09965 A29 2.10942 -0.00027 -0.00664 0.00227 -0.00438 2.10504 A30 2.07812 0.00014 -0.00041 0.00014 -0.00026 2.07785 A31 2.10347 0.00022 0.00082 0.00025 0.00107 2.10455 A32 2.09362 -0.00050 -0.00252 -0.00034 -0.00286 2.09075 A33 2.08607 0.00028 0.00167 0.00011 0.00178 2.08785 A34 2.09616 -0.00032 -0.00077 -0.00026 -0.00103 2.09513 A35 2.08984 0.00020 0.00055 0.00025 0.00080 2.09065 A36 2.09718 0.00012 0.00021 0.00001 0.00022 2.09740 A37 2.08971 -0.00019 0.00002 -0.00031 -0.00029 2.08942 A38 2.09736 0.00004 -0.00009 -0.00000 -0.00010 2.09726 A39 2.09612 0.00015 0.00007 0.00032 0.00039 2.09651 A40 2.09626 0.00024 0.00030 0.00046 0.00077 2.09703 A41 2.09535 -0.00001 -0.00001 0.00003 0.00002 2.09537 A42 2.09156 -0.00023 -0.00028 -0.00049 -0.00078 2.09078 A43 2.10265 -0.00010 0.00002 -0.00028 -0.00026 2.10239 A44 2.10027 -0.00075 -0.00596 0.00064 -0.00532 2.09495 A45 2.08025 0.00085 0.00594 -0.00036 0.00558 2.08583 A46 1.86151 -0.00431 -0.00996 -0.01180 -0.02176 1.83975 D1 1.14241 0.00273 0.09423 -0.03737 0.05704 1.19945 D2 -1.85277 -0.00239 -0.05479 -0.02870 -0.08363 -1.93640 D3 -2.99190 0.00201 0.08760 -0.03500 0.05274 -2.93917 D4 0.29610 -0.00312 -0.06142 -0.02633 -0.08794 0.20816 D5 -0.95468 0.00274 0.09941 -0.03880 0.06078 -0.89390 D6 2.33332 -0.00238 -0.04961 -0.03013 -0.07989 2.25343 D7 -2.28259 -0.00028 0.02908 -0.01476 0.01433 -2.26826 D8 0.89209 -0.00009 0.03308 -0.01309 0.02000 0.91209 D9 1.87814 -0.00013 0.03831 -0.02203 0.01628 1.89443 D10 -1.23036 0.00007 0.04231 -0.02036 0.02195 -1.20841 D11 -0.18870 0.00029 0.02609 -0.01214 0.01394 -0.17476 D12 2.98598 0.00049 0.03008 -0.01047 0.01961 3.00560 D13 -0.22176 0.00068 0.00338 0.00016 0.00353 -0.21822 D14 1.93687 -0.00071 -0.01127 0.00589 -0.00535 1.93152 D15 -2.26787 -0.00092 -0.00475 -0.00071 -0.00548 -2.27334 D16 0.23199 -0.00248 -0.12413 0.03188 -0.09202 0.13997 D17 -2.92865 -0.00245 -0.12619 0.03668 -0.08927 -3.01792 D18 -3.06343 0.00320 0.03238 0.02370 0.05583 -3.00760 D19 0.05911 0.00323 0.03031 0.02850 0.05857 0.11769 D20 3.12281 0.00030 0.00093 0.00204 0.00298 3.12579 D21 -0.00121 -0.00007 -0.01166 0.00256 -0.00910 -0.01031 D22 0.00036 0.00027 0.00307 -0.00281 0.00026 0.00062 D23 -3.12366 -0.00010 -0.00952 -0.00229 -0.01183 -3.13548 D24 -3.12731 -0.00029 0.00062 -0.00297 -0.00234 -3.12966 D25 0.01616 -0.00011 -0.00026 -0.00194 -0.00219 0.01396 D26 -0.00415 -0.00026 -0.00132 0.00167 0.00034 -0.00381 D27 3.13932 -0.00008 -0.00220 0.00270 0.00049 3.13981 D28 0.00403 -0.00017 -0.00337 0.00191 -0.00145 0.00258 D29 -3.13405 -0.00020 -0.00460 0.00041 -0.00419 -3.13824 D30 3.12847 0.00017 0.00892 0.00140 0.01032 3.13879 D31 -0.00961 0.00014 0.00769 -0.00010 0.00758 -0.00203 D32 -0.00469 0.00005 0.00189 0.00017 0.00206 -0.00263 D33 3.14045 0.00001 0.00138 -0.00192 -0.00054 3.13991 D34 3.13338 0.00008 0.00312 0.00169 0.00480 3.13818 D35 -0.00466 0.00004 0.00261 -0.00040 0.00221 -0.00245 D36 0.00091 -0.00003 -0.00014 -0.00132 -0.00146 -0.00054 D37 -3.13938 -0.00004 -0.00009 -0.00179 -0.00188 -3.14125 D38 3.13895 0.00001 0.00037 0.00077 0.00114 3.14009 D39 -0.00134 -0.00000 0.00042 0.00030 0.00072 -0.00062 D40 0.00352 0.00014 -0.00014 0.00039 0.00026 0.00378 D41 -3.13996 -0.00004 0.00075 -0.00066 0.00009 -3.13987 D42 -3.13937 0.00015 -0.00018 0.00086 0.00068 -3.13869 D43 0.00033 -0.00003 0.00070 -0.00019 0.00051 0.00084 D44 -3.10713 0.00011 -0.00128 0.00174 0.00046 -3.10667 D45 0.02683 0.00011 -0.00531 0.00424 -0.00108 0.02575 D46 0.00197 -0.00009 -0.00535 0.00014 -0.00521 -0.00324 D47 3.13593 -0.00009 -0.00938 0.00264 -0.00674 3.12919 D48 3.10539 -0.00007 0.00225 -0.00149 0.00076 3.10614 D49 -0.02929 -0.00011 0.00210 -0.00214 -0.00004 -0.02933 D50 -0.00344 0.00013 0.00605 0.00022 0.00627 0.00283 D51 -3.13811 0.00008 0.00590 -0.00043 0.00547 -3.13265 D52 -0.00163 0.00002 0.00166 0.00034 0.00200 0.00036 D53 3.13785 -0.00001 -0.00103 0.00063 -0.00040 3.13745 D54 -3.13563 0.00003 0.00570 -0.00215 0.00355 -3.13208 D55 0.00385 -0.00000 0.00301 -0.00185 0.00115 0.00500 D56 0.00272 0.00001 0.00141 -0.00117 0.00024 0.00296 D57 -3.13876 -0.00004 -0.00114 -0.00075 -0.00190 -3.14066 D58 -3.13675 0.00004 0.00411 -0.00147 0.00264 -3.13411 D59 0.00495 -0.00001 0.00156 -0.00105 0.00051 0.00546 D60 -0.00418 0.00003 -0.00071 0.00153 0.00082 -0.00336 D61 -3.14091 -0.00003 -0.00269 0.00069 -0.00200 3.14028 D62 3.13730 0.00008 0.00184 0.00111 0.00295 3.14025 D63 0.00057 0.00001 -0.00014 0.00027 0.00014 0.00071 D64 0.00457 -0.00010 -0.00306 -0.00106 -0.00412 0.00045 D65 3.13933 -0.00006 -0.00295 -0.00041 -0.00336 3.13596 D66 3.14131 -0.00003 -0.00108 -0.00022 -0.00130 3.14000 D67 -0.00712 0.00000 -0.00098 0.00043 -0.00055 -0.00767 Item Value Threshold Converged? Maximum Force 0.006081 0.000450 NO RMS Force 0.001905 0.000300 NO Maximum Displacement 0.248623 0.001800 NO RMS Displacement 0.056133 0.001200 NO Predicted change in Energy=-2.955700D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017293 0.014245 -0.015469 2 6 0 -0.009188 0.067136 1.526220 3 6 0 1.242688 0.023917 2.318598 4 6 0 2.509350 0.098823 1.727618 5 6 0 3.652958 0.072902 2.515567 6 6 0 3.544552 -0.030964 3.898819 7 6 0 2.287619 -0.106076 4.497117 8 6 0 1.145228 -0.076609 3.713462 9 1 0 0.164948 -0.132629 4.167132 10 1 0 2.202933 -0.186589 5.573498 11 1 0 4.437700 -0.052561 4.511072 12 1 0 4.628291 0.134487 2.049957 13 1 0 2.615294 0.182594 0.655502 14 8 0 -1.104819 0.139799 2.064761 15 6 0 0.466868 -1.350677 -0.522133 16 6 0 1.474789 -1.448239 -1.479484 17 6 0 1.861522 -2.689987 -1.977012 18 6 0 1.240820 -3.847211 -1.519653 19 6 0 0.229497 -3.757535 -0.565480 20 6 0 -0.154585 -2.517413 -0.069945 21 1 0 -0.946102 -2.459297 0.668223 22 1 0 -0.258579 -4.655312 -0.206245 23 1 0 1.540656 -4.814140 -1.904639 24 1 0 2.643786 -2.750541 -2.723751 25 1 0 1.957176 -0.549594 -1.847334 26 8 0 -1.273623 0.340418 -0.503990 27 1 0 -1.859920 0.308035 0.272601 28 1 0 0.715057 0.771431 -0.380881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542824 0.000000 3 C 2.636201 1.482203 0.000000 4 C 3.042343 2.526776 1.399750 0.000000 5 C 4.430310 3.793436 2.418801 1.389020 0.000000 6 C 5.269275 4.274099 2.792613 2.408860 1.391376 7 C 5.052949 3.759196 2.419653 2.785906 2.413032 8 C 3.896847 2.477371 1.401873 2.415612 2.783166 9 H 4.187784 2.654175 2.145486 3.391316 3.864729 10 H 6.004491 4.619341 3.400111 3.868610 3.394237 11 H 6.327246 5.357097 3.875679 3.389553 2.147929 12 H 5.053884 4.667446 3.398043 2.143615 1.082525 13 H 2.688522 2.767560 2.162201 1.080590 2.132750 14 O 2.366909 1.222993 2.364033 3.630091 4.779555 15 C 1.523757 2.536251 3.249793 3.366624 4.626594 16 C 2.531105 3.678696 4.080017 3.707994 4.797783 17 C 3.815979 4.834658 5.118642 4.682032 5.570105 18 C 4.320929 5.114878 5.451404 5.265465 6.121169 19 C 3.817573 4.365809 4.862494 5.032646 5.990425 20 C 2.538070 3.041180 3.757110 4.143968 5.281288 21 H 2.741163 2.827866 3.698769 4.427916 5.565615 22 H 4.681587 5.036382 5.524837 5.831214 6.713002 23 H 5.403970 6.164386 6.428943 6.186183 6.919770 24 H 4.677317 5.748028 5.923341 5.286930 6.036614 25 H 2.727047 3.953202 4.265489 3.674999 4.722085 26 O 1.418276 2.407329 3.794602 4.398787 5.784505 27 H 1.921777 2.248288 3.727332 4.609920 5.956342 28 H 1.092580 2.158146 2.850326 2.849150 4.184330 6 7 8 9 10 6 C 0.000000 7 C 1.394089 0.000000 8 C 2.406906 1.385655 0.000000 9 H 3.391763 2.148331 1.081622 0.000000 10 H 2.151443 1.082705 2.142562 2.476724 0.000000 11 H 1.083066 2.150793 3.387792 4.287321 2.478084 12 H 2.149455 3.394880 3.865687 4.947243 4.289614 13 H 3.380568 3.866356 3.402852 4.293613 4.949043 14 O 5.000958 4.181560 2.797813 2.471132 4.833114 15 C 5.546044 5.482429 4.474783 4.854276 6.444046 16 C 5.934537 6.179146 5.381139 5.943971 7.201840 17 C 6.665462 6.983731 6.302722 6.867965 7.962020 18 C 7.016464 7.161942 6.450742 6.877147 8.039814 19 C 6.693795 6.572588 5.718140 5.961688 7.371103 20 C 5.968010 5.712877 4.686279 4.872589 6.545157 21 H 6.041484 5.536698 4.395946 4.346283 6.256464 22 H 7.259474 7.021417 6.188643 6.305590 7.709342 23 H 7.782962 7.981622 7.359593 7.789449 8.819034 24 H 7.215671 7.698115 7.129747 7.777041 8.695547 25 H 5.983897 6.368513 5.639629 6.289654 7.433769 26 O 6.537391 6.155719 4.879719 4.910463 7.021399 27 H 6.517108 5.934652 4.584581 4.411536 6.697084 28 H 5.192852 5.199791 4.203315 4.669515 6.211779 11 12 13 14 15 11 H 0.000000 12 H 2.475560 0.000000 13 H 4.271052 2.449281 0.000000 14 O 6.061432 5.733131 3.978327 0.000000 15 C 6.541083 5.112612 2.890238 3.373979 0.000000 16 C 6.827409 4.990646 2.918652 4.662393 1.393537 17 C 7.462435 5.643504 3.968630 5.756978 2.419811 18 C 7.809549 6.330165 4.781193 5.852033 2.797630 19 C 7.563543 6.429443 4.765232 4.887513 2.418924 20 C 6.939042 5.865361 3.935549 3.538459 1.397122 21 H 7.038835 6.301648 4.434331 2.954794 2.154639 22 H 8.092802 7.205145 5.692722 5.372772 3.398040 23 H 8.498637 7.047071 5.716337 6.877222 3.880711 24 H 7.927161 5.920298 4.474755 6.733197 3.397899 25 H 6.843199 4.774065 2.689499 5.015532 2.149165 26 O 7.610815 6.434100 4.061159 2.582097 2.426816 27 H 7.599650 6.729487 4.493316 1.952003 2.965951 28 H 6.202277 4.650599 2.243149 3.113209 2.141236 16 17 18 19 20 16 C 0.000000 17 C 1.392492 0.000000 18 C 2.410689 1.390544 0.000000 19 C 2.778309 2.407402 1.393292 0.000000 20 C 2.405160 2.780534 2.411881 1.389596 0.000000 21 H 3.390516 3.864355 3.390537 2.142307 1.083868 22 H 3.861479 3.390124 2.150876 1.083177 2.144762 23 H 3.393285 2.149469 1.083082 2.151487 3.393361 24 H 2.147264 1.083155 2.149616 3.391307 3.863666 25 H 1.084239 2.146450 3.390401 3.862500 3.389831 26 O 3.421207 4.602421 4.989011 4.365360 3.099651 27 H 4.156271 5.281858 5.485693 4.647247 3.317931 28 H 2.590571 3.980381 4.785926 4.558660 3.416059 21 22 23 24 25 21 H 0.000000 22 H 2.461679 0.000000 23 H 4.283558 2.479317 0.000000 24 H 4.947485 4.288323 2.479169 0.000000 25 H 4.289990 4.945671 4.285221 2.466517 0.000000 26 O 3.052827 5.106494 6.037503 5.461452 3.610368 27 H 2.941038 5.237213 6.522344 6.214208 4.449705 28 H 3.781226 5.516159 5.848252 4.649013 2.332049 26 27 28 26 O 0.000000 27 H 0.973595 0.000000 28 H 2.038573 2.696717 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 -0.681190 1.274757 -0.884257 2 6 0 0.624135 1.413970 -0.073669 3 6 0 1.635797 0.330892 -0.053444 4 6 0 1.550189 -0.793285 -0.883022 5 6 0 2.534214 -1.772677 -0.839856 6 6 0 3.610372 -1.642020 0.032347 7 6 0 3.704870 -0.526131 0.862616 8 6 0 2.726436 0.454060 0.818670 9 1 0 2.790503 1.324744 1.457192 10 1 0 4.542333 -0.424026 1.541204 11 1 0 4.375645 -2.407722 0.065378 12 1 0 2.461283 -2.637132 -1.487357 13 1 0 0.724072 -0.912499 -1.569311 14 8 0 0.784678 2.450947 0.554516 15 6 0 -1.603879 0.220672 -0.284771 16 6 0 -2.151896 -0.774777 -1.091433 17 6 0 -3.028473 -1.716158 -0.558095 18 6 0 -3.364984 -1.668641 0.790281 19 6 0 -2.824277 -0.673977 1.602402 20 6 0 -1.949337 0.264190 1.068269 21 1 0 -1.538942 1.036629 1.708334 22 1 0 -3.083580 -0.631057 2.653207 23 1 0 -4.045913 -2.400377 1.207373 24 1 0 -3.449890 -2.482016 -1.197699 25 1 0 -1.901071 -0.812765 -2.145576 26 8 0 -1.319404 2.540118 -0.939510 27 1 0 -0.858238 3.091366 -0.282746 28 1 0 -0.430264 0.981090 -1.906278 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8211246 0.3787359 0.3119149 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 1011.0630595960 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= 1.45D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/630952/Gau-19897.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999869 -0.015631 -0.004220 -0.000097 Ang= -1.86 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 0.011883 0.001955 0.002805 Ang= 1.42 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= 14283372. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 465. Iteration 1 A*A^-1 deviation from orthogonality is 3.51D-15 for 489 461. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 465. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 1813 465. Error on total polarization charges = 0.01781 SCF Done: E(RB3LYP) = -691.375343729 A.U. after 12 cycles NFock= 12 Conv=0.47D-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 0.000988007 -0.001168772 0.000429224 2 6 -0.000862187 0.000265092 -0.000366212 3 6 0.000298120 -0.000033848 -0.000110872 4 6 0.000098769 0.000225941 -0.000050209 5 6 0.000081121 0.000047282 -0.000013157 6 6 0.000072166 -0.000028837 0.000118618 7 6 0.000113290 -0.000018291 0.000107811 8 6 -0.000130183 -0.000058177 -0.000182420 9 1 -0.000221940 -0.000008392 0.000061467 10 1 -0.000033353 -0.000050587 0.000215299 11 1 0.000163472 -0.000004345 0.000126811 12 1 0.000189003 0.000039253 -0.000111578 13 1 0.000011835 0.000002689 -0.000145748 14 8 0.000025149 0.000026752 -0.000695102 15 6 -0.000375160 0.000344446 0.000335913 16 6 0.000045839 -0.000093599 -0.000287233 17 6 0.000068759 0.000091097 -0.000102652 18 6 -0.000040993 -0.000108384 0.000044981 19 6 0.000013604 -0.000147059 -0.000059613 20 6 0.000068578 0.000131067 -0.000047626 21 1 -0.000161704 0.000013214 0.000175087 22 1 -0.000096149 -0.000164122 0.000091334 23 1 0.000043319 -0.000186181 -0.000074799 24 1 0.000156883 -0.000014806 -0.000150869 25 1 0.000096199 0.000223163 0.000003473 26 8 -0.000410484 -0.000122349 0.000087119 27 1 -0.000618450 0.000398383 0.000401063 28 1 0.000416488 0.000399369 0.000199891 ------------------------------------------------------------------- Cartesian Forces: Max 0.001168772 RMS 0.000278587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001033077 RMS 0.000249547 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 DE= -2.82D-04 DEPred=-2.96D-04 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 1.86D-01 DXNew= 4.2426D-01 5.5933D-01 Trust test= 9.53D-01 RLast= 1.86D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00283 0.00342 0.00626 0.01414 0.01575 Eigenvalues --- 0.01704 0.02026 0.02082 0.02098 0.02111 Eigenvalues --- 0.02119 0.02123 0.02125 0.02134 0.02138 Eigenvalues --- 0.02140 0.02144 0.02146 0.02148 0.02155 Eigenvalues --- 0.02157 0.02171 0.03491 0.05811 0.06050 Eigenvalues --- 0.08370 0.15757 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16006 0.16670 0.18690 0.19897 0.21999 Eigenvalues --- 0.22000 0.22003 0.22009 0.23434 0.23475 Eigenvalues --- 0.24056 0.24991 0.25038 0.26366 0.29487 Eigenvalues --- 0.30249 0.33747 0.34080 0.35021 0.35170 Eigenvalues --- 0.35181 0.35187 0.35194 0.35219 0.35239 Eigenvalues --- 0.35372 0.35485 0.36159 0.41419 0.41852 Eigenvalues --- 0.41922 0.41936 0.42692 0.45271 0.45660 Eigenvalues --- 0.45814 0.46242 0.46290 0.46321 0.46784 Eigenvalues --- 0.51131 0.51848 0.91932 RFO step: Lambda=-1.30067559D-04 EMin= 2.82820968D-03 Quartic linear search produced a step of -0.01598. Iteration 1 RMS(Cart)= 0.06375509 RMS(Int)= 0.00098489 Iteration 2 RMS(Cart)= 0.00169374 RMS(Int)= 0.00000301 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000295 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91551 -0.00103 -0.00002 -0.00326 -0.00328 2.91224 R2 2.87948 -0.00010 0.00006 -0.00204 -0.00198 2.87750 R3 2.68015 0.00083 -0.00009 0.00453 0.00445 2.68460 R4 2.06468 0.00048 0.00003 0.00036 0.00039 2.06507 R5 2.80096 0.00054 0.00002 0.00105 0.00107 2.80203 R6 2.31112 -0.00033 0.00002 -0.00114 -0.00111 2.31001 R7 2.64514 0.00036 -0.00000 0.00076 0.00076 2.64590 R8 2.64916 0.00012 0.00001 -0.00004 -0.00003 2.64912 R9 2.62487 0.00034 -0.00001 0.00092 0.00091 2.62578 R10 2.04202 0.00015 -0.00000 0.00045 0.00045 2.04247 R11 2.62932 0.00033 0.00000 0.00053 0.00054 2.62985 R12 2.04568 0.00022 0.00001 0.00038 0.00039 2.04606 R13 2.63445 0.00025 -0.00001 0.00064 0.00063 2.63508 R14 2.04670 0.00021 0.00000 0.00039 0.00040 2.04709 R15 2.61851 0.00039 -0.00000 0.00083 0.00082 2.61933 R16 2.04602 0.00022 0.00001 0.00037 0.00038 2.04639 R17 2.04397 0.00023 0.00000 0.00052 0.00052 2.04449 R18 2.63340 0.00043 -0.00000 0.00096 0.00096 2.63436 R19 2.64018 0.00016 0.00001 -0.00018 -0.00016 2.64002 R20 2.63143 0.00025 -0.00001 0.00063 0.00063 2.63206 R21 2.04891 0.00023 0.00001 0.00022 0.00024 2.04915 R22 2.62775 0.00036 0.00000 0.00063 0.00063 2.62838 R23 2.04687 0.00022 0.00000 0.00042 0.00042 2.04729 R24 2.63294 0.00023 -0.00000 0.00047 0.00047 2.63341 R25 2.04673 0.00021 0.00000 0.00037 0.00037 2.04710 R26 2.62596 0.00035 -0.00001 0.00095 0.00093 2.62689 R27 2.04691 0.00021 0.00001 0.00032 0.00033 2.04724 R28 2.04821 0.00024 0.00000 0.00056 0.00056 2.04878 R29 1.83983 0.00068 0.00006 -0.00057 -0.00051 1.83932 A1 1.94769 0.00067 -0.00012 0.00619 0.00607 1.95377 A2 1.89725 -0.00091 -0.00010 -0.00346 -0.00356 1.89369 A3 1.89801 -0.00012 0.00000 -0.00083 -0.00084 1.89717 A4 1.93909 0.00015 0.00005 -0.00126 -0.00120 1.93789 A5 1.89774 -0.00005 0.00001 0.00218 0.00219 1.89993 A6 1.88253 0.00025 0.00015 -0.00312 -0.00298 1.87955 A7 2.11613 0.00032 0.00014 -0.00299 -0.00286 2.11327 A8 2.04591 -0.00087 -0.00017 0.00102 0.00084 2.04674 A9 2.12113 0.00055 0.00001 0.00191 0.00191 2.12304 A10 2.13771 0.00034 0.00005 -0.00008 -0.00003 2.13768 A11 2.06610 -0.00030 -0.00006 0.00059 0.00053 2.06662 A12 2.07927 -0.00005 0.00001 -0.00052 -0.00051 2.07876 A13 2.09964 0.00001 -0.00001 0.00035 0.00034 2.09998 A14 2.10803 -0.00001 -0.00002 0.00062 0.00060 2.10863 A15 2.07550 -0.00000 0.00003 -0.00099 -0.00096 2.07454 A16 2.09579 0.00001 0.00000 0.00003 0.00003 2.09582 A17 2.09064 -0.00003 -0.00000 -0.00008 -0.00008 2.09055 A18 2.09676 0.00002 0.00000 0.00005 0.00005 2.09681 A19 2.09547 -0.00005 0.00001 -0.00045 -0.00044 2.09503 A20 2.09351 0.00004 -0.00001 0.00037 0.00036 2.09387 A21 2.09420 0.00001 -0.00000 0.00007 0.00007 2.09428 A22 2.09378 0.00000 -0.00001 0.00021 0.00020 2.09399 A23 2.09577 0.00002 0.00001 -0.00006 -0.00005 2.09572 A24 2.09363 -0.00002 0.00000 -0.00016 -0.00015 2.09348 A25 2.10242 0.00007 -0.00000 0.00036 0.00036 2.10277 A26 2.07609 -0.00008 -0.00004 0.00091 0.00087 2.07695 A27 2.10468 0.00000 0.00005 -0.00128 -0.00123 2.10345 A28 2.09965 -0.00003 0.00008 -0.00255 -0.00247 2.09718 A29 2.10504 0.00009 -0.00008 0.00257 0.00249 2.10753 A30 2.07785 -0.00006 -0.00000 -0.00015 -0.00015 2.07770 A31 2.10455 0.00004 0.00000 0.00018 0.00019 2.10473 A32 2.09075 -0.00009 -0.00001 -0.00024 -0.00026 2.09050 A33 2.08785 0.00005 0.00001 0.00008 0.00009 2.08793 A34 2.09513 -0.00003 -0.00000 -0.00011 -0.00011 2.09502 A35 2.09065 0.00002 -0.00000 0.00010 0.00010 2.09075 A36 2.09740 0.00001 0.00000 0.00001 0.00001 2.09741 A37 2.08942 -0.00000 0.00001 -0.00016 -0.00015 2.08927 A38 2.09726 0.00001 -0.00000 0.00009 0.00009 2.09735 A39 2.09651 -0.00001 -0.00000 0.00007 0.00006 2.09657 A40 2.09703 0.00001 -0.00001 0.00016 0.00016 2.09718 A41 2.09537 0.00002 -0.00000 0.00014 0.00014 2.09551 A42 2.09078 -0.00002 0.00001 -0.00030 -0.00030 2.09049 A43 2.10239 0.00005 0.00000 0.00007 0.00007 2.10246 A44 2.09495 -0.00003 -0.00005 0.00126 0.00122 2.09616 A45 2.08583 -0.00002 0.00004 -0.00132 -0.00128 2.08454 A46 1.83975 0.00064 0.00013 0.00061 0.00074 1.84049 D1 1.19945 0.00026 0.00115 0.04116 0.04232 1.24177 D2 -1.93640 0.00023 0.00014 0.05333 0.05347 -1.88294 D3 -2.93917 0.00026 0.00107 0.04127 0.04233 -2.89683 D4 0.20816 0.00024 0.00006 0.05343 0.05349 0.26165 D5 -0.89390 -0.00002 0.00120 0.03516 0.03636 -0.85753 D6 2.25343 -0.00004 0.00019 0.04732 0.04751 2.30095 D7 -2.26826 -0.00036 0.00041 -0.03084 -0.03044 -2.29870 D8 0.91209 -0.00031 0.00040 -0.02687 -0.02647 0.88562 D9 1.89443 0.00023 0.00058 -0.02983 -0.02926 1.86517 D10 -1.20841 0.00029 0.00057 -0.02586 -0.02529 -1.23370 D11 -0.17476 -0.00013 0.00035 -0.02661 -0.02625 -0.20101 D12 3.00560 -0.00007 0.00034 -0.02264 -0.02229 2.98331 D13 -0.21822 -0.00007 0.00002 0.01093 0.01095 -0.20728 D14 1.93152 0.00025 -0.00016 0.01553 0.01537 1.94688 D15 -2.27334 0.00043 -0.00002 0.01551 0.01549 -2.25785 D16 0.13997 0.00026 -0.00124 0.05535 0.05412 0.19409 D17 -3.01792 0.00020 -0.00133 0.05459 0.05326 -2.96466 D18 -3.00760 0.00028 -0.00018 0.04266 0.04247 -2.96514 D19 0.11769 0.00023 -0.00027 0.04190 0.04162 0.15931 D20 3.12579 -0.00005 -0.00003 -0.00168 -0.00170 3.12409 D21 -0.01031 -0.00003 -0.00011 0.00160 0.00149 -0.00882 D22 0.00062 0.00001 0.00006 -0.00092 -0.00086 -0.00024 D23 -3.13548 0.00003 -0.00002 0.00236 0.00234 -3.13315 D24 -3.12966 0.00001 0.00005 -0.00077 -0.00072 -3.13038 D25 0.01396 0.00003 0.00003 0.00123 0.00126 0.01523 D26 -0.00381 -0.00004 -0.00003 -0.00151 -0.00154 -0.00535 D27 3.13981 -0.00002 -0.00006 0.00050 0.00045 3.14026 D28 0.00258 0.00003 -0.00005 0.00247 0.00241 0.00500 D29 -3.13824 0.00002 -0.00003 0.00172 0.00168 -3.13656 D30 3.13879 0.00001 0.00003 -0.00074 -0.00071 3.13807 D31 -0.00203 0.00000 0.00005 -0.00149 -0.00144 -0.00348 D32 -0.00263 -0.00003 0.00001 -0.00160 -0.00159 -0.00422 D33 3.13991 -0.00002 0.00004 -0.00180 -0.00176 3.13816 D34 3.13818 -0.00002 -0.00001 -0.00085 -0.00085 3.13733 D35 -0.00245 -0.00001 0.00002 -0.00105 -0.00102 -0.00348 D36 -0.00054 -0.00001 0.00002 -0.00082 -0.00080 -0.00134 D37 -3.14125 -0.00000 0.00003 -0.00066 -0.00063 3.14130 D38 3.14009 -0.00002 -0.00001 -0.00062 -0.00063 3.13946 D39 -0.00062 -0.00001 -0.00000 -0.00046 -0.00046 -0.00108 D40 0.00378 0.00004 -0.00001 0.00238 0.00237 0.00615 D41 -3.13987 0.00002 0.00001 0.00034 0.00036 -3.13952 D42 -3.13869 0.00004 -0.00001 0.00222 0.00220 -3.13649 D43 0.00084 0.00001 0.00001 0.00018 0.00019 0.00103 D44 -3.10667 0.00005 -0.00004 0.00425 0.00421 -3.10246 D45 0.02575 0.00006 -0.00010 0.00662 0.00652 0.03227 D46 -0.00324 -0.00000 -0.00003 0.00040 0.00037 -0.00287 D47 3.12919 0.00001 -0.00010 0.00277 0.00268 3.13187 D48 3.10614 -0.00005 0.00004 -0.00398 -0.00394 3.10220 D49 -0.02933 -0.00005 0.00005 -0.00454 -0.00450 -0.03383 D50 0.00283 0.00001 0.00003 -0.00000 0.00003 0.00286 D51 -3.13265 0.00000 0.00004 -0.00057 -0.00052 -3.13317 D52 0.00036 -0.00001 0.00000 -0.00019 -0.00019 0.00018 D53 3.13745 0.00000 -0.00002 0.00069 0.00067 3.13812 D54 -3.13208 -0.00002 0.00007 -0.00255 -0.00249 -3.13457 D55 0.00500 -0.00001 0.00005 -0.00167 -0.00163 0.00338 D56 0.00296 0.00000 0.00003 -0.00043 -0.00040 0.00255 D57 -3.14066 0.00000 0.00001 -0.00006 -0.00006 -3.14071 D58 -3.13411 -0.00000 0.00005 -0.00131 -0.00126 -3.13538 D59 0.00546 -0.00001 0.00003 -0.00094 -0.00092 0.00454 D60 -0.00336 0.00000 -0.00003 0.00083 0.00080 -0.00256 D61 3.14028 0.00000 -0.00003 0.00077 0.00075 3.14103 D62 3.14025 0.00001 -0.00001 0.00046 0.00045 3.14070 D63 0.00071 0.00001 -0.00001 0.00041 0.00040 0.00111 D64 0.00045 -0.00001 -0.00000 -0.00061 -0.00062 -0.00016 D65 3.13596 -0.00001 -0.00001 -0.00004 -0.00006 3.13591 D66 3.14000 -0.00001 -0.00000 -0.00056 -0.00056 3.13944 D67 -0.00767 -0.00001 -0.00001 0.00001 -0.00000 -0.00768 Item Value Threshold Converged? Maximum Force 0.001033 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.327766 0.001800 NO RMS Displacement 0.063854 0.001200 NO Predicted change in Energy=-6.678119D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056882 0.002219 -0.019477 2 6 0 0.010880 0.057326 1.519940 3 6 0 1.256287 0.033972 2.324315 4 6 0 2.524340 0.190216 1.751560 5 6 0 3.660930 0.181686 2.550811 6 6 0 3.544599 0.011447 3.927111 7 6 0 2.286298 -0.145863 4.507069 8 6 0 1.150712 -0.131051 3.712416 9 1 0 0.169985 -0.250388 4.153359 10 1 0 2.195058 -0.278650 5.577922 11 1 0 4.432136 0.001892 4.548136 12 1 0 4.636855 0.307933 2.099220 13 1 0 2.637268 0.327167 0.685408 14 8 0 -1.091583 0.102429 2.046073 15 6 0 0.474826 -1.371073 -0.527449 16 6 0 1.466622 -1.485951 -1.500331 17 6 0 1.823321 -2.734160 -2.005010 18 6 0 1.188599 -3.880746 -1.539162 19 6 0 0.193896 -3.773674 -0.569083 20 6 0 -0.160488 -2.526885 -0.066810 21 1 0 -0.939637 -2.456687 0.683799 22 1 0 -0.304641 -4.662901 -0.202495 23 1 0 1.464891 -4.852719 -1.929583 24 1 0 2.593620 -2.808098 -2.763216 25 1 0 1.961158 -0.595759 -1.872939 26 8 0 -1.221645 0.364304 -0.521921 27 1 0 -1.814803 0.358143 0.249759 28 1 0 0.775849 0.744286 -0.375291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541090 0.000000 3 C 2.633048 1.482768 0.000000 4 C 3.043068 2.527605 1.400150 0.000000 5 C 4.430322 3.794868 2.419799 1.389501 0.000000 6 C 5.266860 4.275949 2.793892 2.409546 1.391659 7 C 5.047954 3.760551 2.420263 2.786116 2.413264 8 C 3.891176 2.478235 1.401856 2.415579 2.783581 9 H 4.182005 2.656106 2.146233 3.392015 3.865430 10 H 5.998463 4.620684 3.400732 3.869019 3.394715 11 H 6.325025 5.359155 3.877167 3.390574 2.148579 12 H 5.055541 4.668834 3.399112 2.144165 1.082729 13 H 2.694596 2.768965 2.163120 1.080827 2.132786 14 O 2.365484 1.222405 2.365290 3.628959 4.779897 15 C 1.522709 2.539167 3.273743 3.439769 4.694465 16 C 2.528823 3.690925 4.120962 3.808294 4.899771 17 C 3.814500 4.847949 5.169829 4.811987 5.712658 18 C 4.320607 5.123821 5.500550 5.402387 6.272452 19 C 3.818142 4.367388 4.898836 5.150610 6.115467 20 C 2.538869 3.037316 3.779248 4.230533 5.365774 21 H 2.744789 2.814761 3.703614 4.488357 5.622452 22 H 4.682685 5.034569 5.557147 5.947623 6.839333 23 H 5.403833 6.174293 6.482200 6.332807 7.088142 24 H 4.675578 5.764255 5.979030 5.420137 6.190060 25 H 2.723815 3.967585 4.302366 3.751256 4.802418 26 O 1.420629 2.404694 3.788182 4.385365 5.771877 27 H 1.924156 2.244320 3.720278 4.594755 5.942191 28 H 1.092786 2.156153 2.832533 2.808507 4.147564 6 7 8 9 10 6 C 0.000000 7 C 1.394424 0.000000 8 C 2.407715 1.386091 0.000000 9 H 3.392310 2.148212 1.081896 0.000000 10 H 2.151881 1.082905 2.143025 2.476105 0.000000 11 H 1.083276 2.151312 3.388783 4.287824 2.478646 12 H 2.149910 3.395406 3.866303 4.948145 4.290433 13 H 3.381060 3.866785 3.403320 4.295084 4.949672 14 O 5.004074 4.186672 2.803408 2.481267 4.839543 15 C 5.583724 5.488983 4.468885 4.822741 6.436469 16 C 6.001443 6.209393 5.395210 5.930607 7.217331 17 C 6.759527 7.022876 6.318032 6.843110 7.979258 18 C 7.111964 7.191050 6.452962 6.828021 8.039958 19 C 6.765361 6.580766 5.702231 5.891993 7.348844 20 C 6.010174 5.707573 4.662812 4.806400 6.516606 21 H 6.059631 5.510350 4.353236 4.258740 6.206657 22 H 7.329381 7.021153 6.162974 6.218441 7.673550 23 H 7.892158 8.016214 7.363763 7.736951 8.821444 24 H 7.322204 7.748483 7.154186 7.762403 8.725339 25 H 6.042894 6.404110 5.662947 6.296337 7.461273 26 O 6.529584 6.152777 4.878838 4.916577 7.021063 27 H 6.508940 5.932768 4.585148 4.421288 6.698792 28 H 5.168529 5.187607 4.197152 4.676016 6.204941 11 12 13 14 15 11 H 0.000000 12 H 2.476440 0.000000 13 H 4.271770 2.448996 0.000000 14 O 6.064808 5.732369 3.975707 0.000000 15 C 6.580798 5.200090 3.005194 3.353783 0.000000 16 C 6.898689 5.121051 3.071687 4.652349 1.394043 17 C 7.565422 5.832238 4.156029 5.740573 2.420668 18 C 7.915213 6.532482 4.975327 5.823987 2.798481 19 C 7.642219 6.596911 4.935657 4.849297 2.419328 20 C 6.984600 5.978492 4.066802 3.499215 1.397037 21 H 7.059296 6.383087 4.532559 2.903094 2.155548 22 H 8.171037 7.377362 5.860373 5.327637 3.398426 23 H 8.621638 7.274953 5.919785 6.847985 3.881761 24 H 8.045623 6.125989 4.660987 6.721693 3.398969 25 H 6.906021 4.873814 2.802509 5.016508 2.149567 26 O 7.602766 6.418378 4.043541 2.584587 2.426845 27 H 7.591259 6.711700 4.473442 1.953249 2.972649 28 H 6.177355 4.606623 2.182648 3.124466 2.142081 16 17 18 19 20 16 C 0.000000 17 C 1.392824 0.000000 18 C 2.411193 1.390880 0.000000 19 C 2.778621 2.407800 1.393539 0.000000 20 C 2.405413 2.781201 2.412633 1.390090 0.000000 21 H 3.391583 3.865310 3.391001 2.142211 1.084166 22 H 3.861964 3.390770 2.151327 1.083351 2.145171 23 H 3.394022 2.149989 1.083280 2.151912 3.394302 24 H 2.147808 1.083377 2.150109 3.391937 3.864557 25 H 1.084363 2.146904 3.391075 3.862952 3.390093 26 O 3.406979 4.590408 4.986432 4.373654 3.113222 27 H 4.151054 5.280366 5.494438 4.666615 3.340713 28 H 2.591686 3.981553 4.787053 4.559407 3.416496 21 22 23 24 25 21 H 0.000000 22 H 2.460918 0.000000 23 H 4.283980 2.479941 0.000000 24 H 4.948668 4.289231 2.479808 0.000000 25 H 4.291221 4.946298 4.286163 2.467194 0.000000 26 O 3.080792 5.120129 6.034593 5.444611 3.588482 27 H 2.979526 5.262700 6.531386 6.207842 4.435500 28 H 3.782961 5.516792 5.849535 4.650367 2.333158 26 27 28 26 O 0.000000 27 H 0.973327 0.000000 28 H 2.038594 2.692819 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 -0.673950 1.236802 -0.894065 2 6 0 0.618105 1.396586 -0.069431 3 6 0 1.650071 0.332044 -0.049507 4 6 0 1.627588 -0.753584 -0.933435 5 6 0 2.629544 -1.715257 -0.888924 6 6 0 3.659542 -1.606960 0.040640 7 6 0 3.690445 -0.530021 0.925889 8 6 0 2.695551 0.433939 0.878820 9 1 0 2.711952 1.274144 1.560204 10 1 0 4.491480 -0.445266 1.649658 11 1 0 4.438022 -2.359431 0.075873 12 1 0 2.606074 -2.548675 -1.579696 13 1 0 0.838920 -0.855336 -1.665444 14 8 0 0.745626 2.425533 0.578088 15 6 0 -1.612530 0.203061 -0.286539 16 6 0 -2.177386 -0.787229 -1.088797 17 6 0 -3.073174 -1.708907 -0.552110 18 6 0 -3.412146 -1.646878 0.795406 19 6 0 -2.854142 -0.657781 1.603038 20 6 0 -1.960323 0.261047 1.065272 21 1 0 -1.537321 1.028942 1.703097 22 1 0 -3.114507 -0.603789 2.653250 23 1 0 -4.107995 -2.363127 1.215260 24 1 0 -3.506899 -2.471153 -1.188167 25 1 0 -1.922778 -0.837601 -2.141641 26 8 0 -1.306514 2.505118 -0.991140 27 1 0 -0.845817 3.074430 -0.350042 28 1 0 -0.407193 0.920483 -1.905482 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8288922 0.3704527 0.3104024 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 1009.2726330856 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= 1.51D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/630952/Gau-19897.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999993 -0.000024 0.003245 -0.001726 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= 14061675. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 174. Iteration 1 A*A^-1 deviation from orthogonality is 3.54D-15 for 1698 156. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 174. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1515 697. Error on total polarization charges = 0.01783 SCF Done: E(RB3LYP) = -691.375295021 A.U. after 12 cycles NFock= 12 Conv=0.69D-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 -0.000210757 0.001471535 -0.000083741 2 6 0.000485427 -0.001928791 -0.000404923 3 6 0.000314476 0.000032530 -0.000092536 4 6 0.000155332 -0.000032689 0.000017511 5 6 -0.000118518 -0.000104013 0.000020683 6 6 -0.000137767 0.000011710 -0.000009993 7 6 0.000077748 0.000031358 -0.000082672 8 6 -0.000014569 -0.000056355 0.000179417 9 1 -0.000136093 0.000007015 -0.000098077 10 1 -0.000027663 -0.000048861 0.000068564 11 1 0.000037552 0.000024653 0.000027664 12 1 0.000046657 0.000038373 -0.000052897 13 1 -0.000139723 -0.000047787 -0.000220443 14 8 -0.000326102 0.001122401 0.000058152 15 6 0.000210828 0.000289853 0.000590976 16 6 0.000353441 -0.000168374 0.000045002 17 6 -0.000059161 0.000145161 0.000040014 18 6 -0.000120068 0.000067136 0.000108849 19 6 0.000079794 0.000076700 -0.000136501 20 6 -0.000067668 -0.000370027 0.000105375 21 1 0.000026894 0.000139970 -0.000005412 22 1 -0.000040170 -0.000059097 0.000033456 23 1 0.000021792 -0.000062239 -0.000015144 24 1 0.000032764 0.000009690 -0.000048035 25 1 0.000016009 0.000119017 0.000032980 26 8 -0.000048119 -0.000154877 -0.000237787 27 1 -0.000703959 -0.000404187 0.000322240 28 1 0.000291625 -0.000149807 -0.000162720 ------------------------------------------------------------------- Cartesian Forces: Max 0.001928791 RMS 0.000344221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001029809 RMS 0.000228578 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 DE= 4.87D-05 DEPred=-6.68D-05 R=-7.29D-01 Trust test=-7.29D-01 RLast= 1.66D-01 DXMaxT set to 2.12D-01 ITU= -1 1 -1 1 0 Eigenvalues --- 0.00179 0.00496 0.00868 0.01419 0.01655 Eigenvalues --- 0.01783 0.02031 0.02072 0.02101 0.02111 Eigenvalues --- 0.02118 0.02125 0.02126 0.02134 0.02138 Eigenvalues --- 0.02140 0.02144 0.02146 0.02148 0.02155 Eigenvalues --- 0.02157 0.02171 0.03605 0.05809 0.06461 Eigenvalues --- 0.08554 0.15643 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16006 0.16906 0.18789 0.19867 0.21999 Eigenvalues --- 0.22000 0.22001 0.22012 0.23342 0.23474 Eigenvalues --- 0.23980 0.25002 0.25059 0.26437 0.29438 Eigenvalues --- 0.30878 0.33714 0.33771 0.35008 0.35171 Eigenvalues --- 0.35181 0.35185 0.35194 0.35219 0.35239 Eigenvalues --- 0.35340 0.35440 0.35800 0.41401 0.41743 Eigenvalues --- 0.41911 0.41931 0.42115 0.45273 0.45658 Eigenvalues --- 0.45789 0.46151 0.46291 0.46328 0.46756 Eigenvalues --- 0.48411 0.52788 0.91690 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.80037394D-04. DidBck=T Rises=T En-DIIS coefs: 0.42643 0.57357 Iteration 1 RMS(Cart)= 0.04790667 RMS(Int)= 0.00035340 Iteration 2 RMS(Cart)= 0.00091109 RMS(Int)= 0.00000197 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91224 -0.00064 0.00188 -0.00492 -0.00304 2.90920 R2 2.87750 -0.00030 0.00114 -0.00262 -0.00149 2.87602 R3 2.68460 0.00050 -0.00255 0.00556 0.00301 2.68761 R4 2.06507 0.00014 -0.00022 0.00051 0.00029 2.06536 R5 2.80203 -0.00007 -0.00061 0.00101 0.00040 2.80243 R6 2.31001 0.00036 0.00064 -0.00117 -0.00053 2.30948 R7 2.64590 -0.00008 -0.00043 0.00067 0.00024 2.64614 R8 2.64912 -0.00000 0.00002 -0.00012 -0.00011 2.64902 R9 2.62578 -0.00008 -0.00052 0.00079 0.00027 2.62604 R10 2.04247 0.00020 -0.00026 0.00064 0.00038 2.04285 R11 2.62985 0.00010 -0.00031 0.00058 0.00027 2.63012 R12 2.04606 0.00007 -0.00022 0.00043 0.00021 2.04627 R13 2.63508 0.00002 -0.00036 0.00060 0.00023 2.63531 R14 2.04709 0.00005 -0.00023 0.00041 0.00019 2.04728 R15 2.61933 -0.00003 -0.00047 0.00075 0.00028 2.61961 R16 2.04639 0.00008 -0.00022 0.00043 0.00022 2.04661 R17 2.04449 0.00008 -0.00030 0.00060 0.00031 2.04479 R18 2.63436 0.00009 -0.00055 0.00105 0.00050 2.63486 R19 2.64002 0.00015 0.00009 -0.00011 -0.00002 2.64000 R20 2.63206 -0.00013 -0.00036 0.00045 0.00009 2.63215 R21 2.04915 0.00009 -0.00013 0.00030 0.00016 2.04931 R22 2.62838 0.00010 -0.00036 0.00069 0.00033 2.62871 R23 2.04729 0.00005 -0.00024 0.00045 0.00021 2.04750 R24 2.63341 -0.00005 -0.00027 0.00034 0.00007 2.63348 R25 2.04710 0.00007 -0.00021 0.00042 0.00020 2.04731 R26 2.62689 -0.00005 -0.00054 0.00088 0.00034 2.62723 R27 2.04724 0.00008 -0.00019 0.00039 0.00020 2.04744 R28 2.04878 -0.00001 -0.00032 0.00055 0.00023 2.04900 R29 1.83932 0.00069 0.00029 0.00004 0.00033 1.83965 A1 1.95377 -0.00103 -0.00348 0.00390 0.00042 1.95419 A2 1.89369 0.00047 0.00204 -0.00311 -0.00107 1.89262 A3 1.89717 0.00023 0.00048 -0.00101 -0.00051 1.89665 A4 1.93789 0.00022 0.00069 -0.00087 -0.00019 1.93770 A5 1.89993 -0.00011 -0.00125 0.00090 -0.00035 1.89958 A6 1.87955 0.00026 0.00171 0.00005 0.00176 1.88132 A7 2.11327 -0.00056 0.00164 -0.00395 -0.00230 2.11097 A8 2.04674 0.00021 -0.00048 0.00099 0.00052 2.04726 A9 2.12304 0.00036 -0.00109 0.00292 0.00183 2.12487 A10 2.13768 -0.00019 0.00002 -0.00029 -0.00027 2.13741 A11 2.06662 -0.00004 -0.00030 0.00045 0.00015 2.06677 A12 2.07876 0.00023 0.00029 -0.00015 0.00014 2.07890 A13 2.09998 -0.00013 -0.00019 0.00010 -0.00010 2.09988 A14 2.10863 -0.00010 -0.00034 0.00042 0.00007 2.10870 A15 2.07454 0.00023 0.00055 -0.00053 0.00001 2.07456 A16 2.09582 -0.00001 -0.00002 0.00002 0.00000 2.09582 A17 2.09055 -0.00002 0.00005 -0.00018 -0.00013 2.09042 A18 2.09681 0.00004 -0.00003 0.00016 0.00013 2.09694 A19 2.09503 0.00008 0.00025 -0.00029 -0.00004 2.09499 A20 2.09387 -0.00004 -0.00021 0.00030 0.00009 2.09396 A21 2.09428 -0.00004 -0.00004 -0.00001 -0.00005 2.09423 A22 2.09399 -0.00005 -0.00012 0.00012 0.00000 2.09399 A23 2.09572 0.00005 0.00003 0.00007 0.00009 2.09581 A24 2.09348 0.00000 0.00009 -0.00018 -0.00009 2.09339 A25 2.10277 -0.00012 -0.00021 0.00019 -0.00002 2.10276 A26 2.07695 -0.00009 -0.00050 0.00072 0.00022 2.07717 A27 2.10345 0.00021 0.00071 -0.00091 -0.00021 2.10325 A28 2.09718 -0.00013 0.00142 -0.00294 -0.00152 2.09566 A29 2.10753 0.00007 -0.00143 0.00290 0.00148 2.10901 A30 2.07770 0.00005 0.00009 -0.00006 0.00003 2.07773 A31 2.10473 -0.00005 -0.00011 0.00010 -0.00000 2.10473 A32 2.09050 -0.00005 0.00015 -0.00044 -0.00029 2.09021 A33 2.08793 0.00011 -0.00005 0.00035 0.00030 2.08824 A34 2.09502 -0.00000 0.00006 -0.00013 -0.00007 2.09495 A35 2.09075 -0.00001 -0.00006 0.00008 0.00003 2.09078 A36 2.09741 0.00001 -0.00001 0.00005 0.00004 2.09745 A37 2.08927 0.00007 0.00009 -0.00003 0.00006 2.08932 A38 2.09735 -0.00003 -0.00005 0.00006 0.00001 2.09735 A39 2.09657 -0.00004 -0.00004 -0.00003 -0.00006 2.09651 A40 2.09718 -0.00002 -0.00009 0.00011 0.00002 2.09721 A41 2.09551 0.00002 -0.00008 0.00021 0.00013 2.09564 A42 2.09049 -0.00000 0.00017 -0.00033 -0.00016 2.09033 A43 2.10246 -0.00005 -0.00004 0.00001 -0.00003 2.10243 A44 2.09616 -0.00012 -0.00070 0.00104 0.00035 2.09651 A45 2.08454 0.00017 0.00074 -0.00106 -0.00032 2.08423 A46 1.84049 0.00044 -0.00043 0.00262 0.00220 1.84269 D1 1.24177 -0.00050 -0.02427 -0.03410 -0.05838 1.18339 D2 -1.88294 -0.00086 -0.03067 -0.03133 -0.06200 -1.94493 D3 -2.89683 -0.00056 -0.02428 -0.03480 -0.05908 -2.95592 D4 0.26165 -0.00093 -0.03068 -0.03203 -0.06271 0.19894 D5 -0.85753 0.00014 -0.02086 -0.03700 -0.05786 -0.91539 D6 2.30095 -0.00023 -0.02725 -0.03423 -0.06148 2.23947 D7 -2.29870 0.00029 0.01746 -0.02177 -0.00431 -2.30301 D8 0.88562 0.00024 0.01518 -0.01907 -0.00388 0.88174 D9 1.86517 0.00024 0.01678 -0.01988 -0.00310 1.86207 D10 -1.23370 0.00019 0.01451 -0.01717 -0.00267 -1.23637 D11 -0.20101 -0.00014 0.01506 -0.01998 -0.00492 -0.20593 D12 2.98331 -0.00020 0.01278 -0.01727 -0.00449 2.97881 D13 -0.20728 0.00021 -0.00628 0.00695 0.00067 -0.20661 D14 1.94688 -0.00061 -0.00881 0.00916 0.00034 1.94723 D15 -2.25785 -0.00045 -0.00889 0.00978 0.00089 -2.25696 D16 0.19409 -0.00030 -0.03104 0.05067 0.01963 0.21372 D17 -2.96466 -0.00023 -0.03055 0.05136 0.02081 -2.94385 D18 -2.96514 0.00008 -0.02436 0.04775 0.02340 -2.94174 D19 0.15931 0.00016 -0.02387 0.04845 0.02458 0.18388 D20 3.12409 0.00004 0.00098 -0.00125 -0.00027 3.12381 D21 -0.00882 0.00001 -0.00085 0.00203 0.00117 -0.00765 D22 -0.00024 -0.00003 0.00049 -0.00195 -0.00146 -0.00170 D23 -3.13315 -0.00006 -0.00134 0.00133 -0.00001 -3.13316 D24 -3.13038 -0.00003 0.00041 -0.00138 -0.00096 -3.13134 D25 0.01523 -0.00004 -0.00073 0.00063 -0.00010 0.01513 D26 -0.00535 0.00003 0.00088 -0.00071 0.00017 -0.00517 D27 3.14026 0.00003 -0.00026 0.00130 0.00104 3.14130 D28 0.00500 -0.00000 -0.00139 0.00294 0.00156 0.00655 D29 -3.13656 0.00001 -0.00097 0.00240 0.00143 -3.13512 D30 3.13807 0.00003 0.00041 -0.00027 0.00013 3.13821 D31 -0.00348 0.00004 0.00083 -0.00081 0.00001 -0.00347 D32 -0.00422 0.00003 0.00091 -0.00126 -0.00035 -0.00457 D33 3.13816 0.00001 0.00101 -0.00175 -0.00074 3.13742 D34 3.13733 0.00001 0.00049 -0.00072 -0.00023 3.13710 D35 -0.00348 -0.00000 0.00059 -0.00120 -0.00062 -0.00409 D36 -0.00134 -0.00002 0.00046 -0.00140 -0.00094 -0.00228 D37 3.14130 -0.00004 0.00036 -0.00145 -0.00109 3.14021 D38 3.13946 -0.00001 0.00036 -0.00091 -0.00055 3.13892 D39 -0.00108 -0.00002 0.00027 -0.00096 -0.00070 -0.00177 D40 0.00615 -0.00001 -0.00136 0.00238 0.00102 0.00717 D41 -3.13952 -0.00000 -0.00020 0.00035 0.00014 -3.13937 D42 -3.13649 0.00001 -0.00126 0.00243 0.00117 -3.13532 D43 0.00103 0.00001 -0.00011 0.00040 0.00029 0.00132 D44 -3.10246 0.00001 -0.00241 0.00469 0.00228 -3.10019 D45 0.03227 -0.00001 -0.00374 0.00671 0.00297 0.03524 D46 -0.00287 0.00007 -0.00021 0.00211 0.00189 -0.00097 D47 3.13187 0.00004 -0.00154 0.00413 0.00259 3.13445 D48 3.10220 -0.00002 0.00226 -0.00444 -0.00217 3.10002 D49 -0.03383 0.00001 0.00258 -0.00428 -0.00170 -0.03553 D50 0.00286 -0.00007 -0.00002 -0.00170 -0.00171 0.00115 D51 -3.13317 -0.00003 0.00030 -0.00154 -0.00124 -3.13441 D52 0.00018 -0.00003 0.00011 -0.00092 -0.00081 -0.00063 D53 3.13812 -0.00003 -0.00039 0.00010 -0.00029 3.13783 D54 -3.13457 -0.00000 0.00143 -0.00293 -0.00150 -3.13607 D55 0.00338 -0.00000 0.00093 -0.00191 -0.00098 0.00240 D56 0.00255 -0.00001 0.00023 -0.00071 -0.00048 0.00207 D57 -3.14071 0.00000 0.00003 0.00007 0.00010 -3.14061 D58 -3.13538 -0.00001 0.00073 -0.00173 -0.00100 -3.13638 D59 0.00454 0.00000 0.00053 -0.00095 -0.00042 0.00412 D60 -0.00256 0.00001 -0.00046 0.00112 0.00066 -0.00190 D61 3.14103 0.00001 -0.00043 0.00125 0.00083 -3.14133 D62 3.14070 -0.00000 -0.00026 0.00034 0.00008 3.14078 D63 0.00111 0.00000 -0.00023 0.00047 0.00024 0.00135 D64 -0.00016 0.00003 0.00035 0.00009 0.00045 0.00029 D65 3.13591 -0.00001 0.00003 -0.00006 -0.00002 3.13588 D66 3.13944 0.00002 0.00032 -0.00004 0.00028 3.13972 D67 -0.00768 -0.00001 0.00000 -0.00019 -0.00019 -0.00786 Item Value Threshold Converged? Maximum Force 0.001030 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.183642 0.001800 NO RMS Displacement 0.047909 0.001200 NO Predicted change in Energy=-9.215511D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032987 0.020721 -0.028636 2 6 0 -0.006413 0.100224 1.508287 3 6 0 1.241463 0.040311 2.307318 4 6 0 2.510896 0.161930 1.728940 5 6 0 3.650454 0.120272 2.523154 6 6 0 3.535593 -0.050749 3.899624 7 6 0 2.275898 -0.175150 4.484823 8 6 0 1.137493 -0.125712 3.695364 9 1 0 0.155748 -0.219254 4.140649 10 1 0 2.185692 -0.309539 5.555680 11 1 0 4.425325 -0.086862 4.516692 12 1 0 4.627495 0.221226 2.067363 13 1 0 2.622821 0.298751 0.662460 14 8 0 -1.104020 0.199609 2.036462 15 6 0 0.475057 -1.351406 -0.516576 16 6 0 1.460656 -1.460243 -1.496802 17 6 0 1.838579 -2.708206 -1.986556 18 6 0 1.232256 -3.860741 -1.497608 19 6 0 0.245136 -3.759912 -0.519095 20 6 0 -0.130662 -2.513228 -0.031846 21 1 0 -0.903786 -2.448417 0.725620 22 1 0 -0.230815 -4.653782 -0.133937 23 1 0 1.525132 -4.832617 -1.876303 24 1 0 2.603467 -2.777501 -2.750814 25 1 0 1.933790 -0.565468 -1.886100 26 8 0 -1.257090 0.349004 -0.529287 27 1 0 -1.846989 0.344488 0.245119 28 1 0 0.736046 0.770666 -0.399860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539483 0.000000 3 C 2.630110 1.482981 0.000000 4 C 3.041225 2.527714 1.400276 0.000000 5 C 4.428048 3.795132 2.419962 1.389641 0.000000 6 C 5.263515 4.276340 2.794059 2.409793 1.391801 7 C 5.043841 3.760923 2.420332 2.786349 2.413467 8 C 3.887101 2.478481 1.401801 2.415739 2.783803 9 H 4.177989 2.656631 2.146451 3.392397 3.865816 10 H 5.993980 4.621105 3.400856 3.869364 3.395067 11 H 6.321726 5.359645 3.877433 3.390943 2.148843 12 H 5.054000 4.669079 3.399341 2.144303 1.082841 13 H 2.694838 2.769062 2.163446 1.081031 2.133089 14 O 2.364194 1.222124 2.366438 3.628168 4.779977 15 C 1.521922 2.537541 3.240159 3.387797 4.635616 16 C 2.527253 3.690245 4.095246 3.760301 4.842859 17 C 3.813221 4.848216 5.133054 4.742847 5.623225 18 C 4.319939 5.124349 5.449381 5.312948 6.153265 19 C 3.818212 4.367402 4.839729 5.056499 5.992269 20 C 2.539230 3.036046 3.724913 4.151465 5.268793 21 H 2.746468 2.813079 3.646592 4.413685 5.529050 22 H 4.683125 5.034663 5.491980 5.846228 6.701938 23 H 5.403264 6.175273 6.428731 6.238190 6.957249 24 H 4.674150 5.764783 5.948094 5.358827 6.108028 25 H 2.721552 3.966031 4.293139 3.732382 4.781077 26 O 1.422223 2.403704 3.792675 4.396851 5.783917 27 H 1.927193 2.245658 3.726087 4.607191 5.954964 28 H 1.092940 2.154475 2.849154 2.837683 4.178612 6 7 8 9 10 6 C 0.000000 7 C 1.394548 0.000000 8 C 2.407951 1.386239 0.000000 9 H 3.392615 2.148357 1.082059 0.000000 10 H 2.152145 1.083020 2.143196 2.476113 0.000000 11 H 1.083374 2.151475 3.389090 4.288149 2.478919 12 H 2.150209 3.395767 3.866635 4.948641 4.290975 13 H 3.381499 3.867221 3.403656 4.295646 4.950222 14 O 5.006002 4.190318 2.807520 2.487984 4.844206 15 C 5.528237 5.444318 4.436393 4.803485 6.394064 16 C 5.950920 6.172190 5.370661 5.918082 7.182430 17 C 6.677503 6.963215 6.280526 6.824180 7.922084 18 C 6.996536 7.103679 6.397373 6.797737 7.954178 19 C 6.641542 6.481799 5.636078 5.852987 7.250774 20 C 5.912840 5.626583 4.604404 4.770121 6.437560 21 H 5.960806 5.423075 4.287325 4.213574 6.119572 22 H 7.186331 6.904687 6.085986 6.171430 7.555375 23 H 7.763346 7.919569 7.304019 7.704676 8.725190 24 H 7.247921 7.696362 7.122800 7.747788 8.675438 25 H 6.025389 6.392030 5.655105 6.293091 7.450439 26 O 6.537956 6.156139 4.879247 4.911958 7.022339 27 H 6.517960 5.936608 4.586110 4.416323 6.700173 28 H 5.195936 5.208248 4.211355 4.683258 6.223887 11 12 13 14 15 11 H 0.000000 12 H 2.476894 0.000000 13 H 4.272333 2.449180 0.000000 14 O 6.066899 5.731638 3.973292 0.000000 15 C 6.522076 5.137378 2.953986 3.378925 0.000000 16 C 6.843796 5.055638 3.017797 4.670827 1.394308 17 C 7.473616 5.726594 4.083394 5.770523 2.420937 18 C 7.785220 6.395242 4.888858 5.868072 2.798667 19 C 7.504960 6.460983 4.849969 4.901928 2.419456 20 C 6.879932 5.875710 3.996367 3.547507 1.397028 21 H 6.953315 6.286679 4.470780 2.961493 2.155850 22 H 8.010290 7.225967 5.771054 5.387812 3.398581 23 H 8.473706 7.121691 5.829337 6.895322 3.882054 24 H 7.960864 6.025271 4.595013 6.747344 3.399367 25 H 6.887130 4.848175 2.777912 5.019973 2.149697 26 O 7.611946 6.433292 4.059124 2.574649 2.427322 27 H 7.600942 6.727162 4.489483 1.944711 2.974581 28 H 6.206337 4.640307 2.216111 3.106060 2.141245 16 17 18 19 20 16 C 0.000000 17 C 1.392873 0.000000 18 C 2.411340 1.391055 0.000000 19 C 2.778827 2.408026 1.393578 0.000000 20 C 2.405653 2.781513 2.412840 1.390272 0.000000 21 H 3.392084 3.865741 3.391176 2.142278 1.084286 22 H 3.862275 3.391143 2.151532 1.083457 2.145327 23 H 3.394272 2.150239 1.083388 2.151999 3.394590 24 H 2.147960 1.083489 2.150385 3.392260 3.864983 25 H 1.084450 2.147203 3.391446 3.863254 3.390279 26 O 3.405232 4.588391 4.985624 4.374926 3.115872 27 H 4.151127 5.280409 5.495707 4.669808 3.345001 28 H 2.589459 3.979414 4.785521 4.558657 3.416223 21 22 23 24 25 21 H 0.000000 22 H 2.460765 0.000000 23 H 4.284163 2.480155 0.000000 24 H 4.949214 4.289713 2.480137 0.000000 25 H 4.291668 4.946706 4.286684 2.467648 0.000000 26 O 3.086288 5.122247 6.033607 5.441886 3.585933 27 H 2.986776 5.266726 6.532538 6.207173 4.434457 28 H 3.783946 5.516356 5.848019 4.647983 2.329969 26 27 28 26 O 0.000000 27 H 0.973502 0.000000 28 H 2.041357 2.696237 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 -0.684926 1.283027 -0.867065 2 6 0 0.624882 1.426974 -0.071020 3 6 0 1.633575 0.339945 -0.059210 4 6 0 1.581311 -0.743597 -0.944635 5 6 0 2.562435 -1.727050 -0.908308 6 6 0 3.599917 -1.643651 0.015698 7 6 0 3.659472 -0.569667 0.903265 8 6 0 2.686262 0.416702 0.863289 9 1 0 2.725234 1.254835 1.546564 10 1 0 4.465735 -0.504678 1.623438 11 1 0 4.361756 -2.413350 0.045086 12 1 0 2.516722 -2.558010 -1.601100 13 1 0 0.786246 -0.826292 -1.672412 14 8 0 0.788193 2.462597 0.556995 15 6 0 -1.597136 0.218546 -0.274614 16 6 0 -2.175753 -0.744259 -1.100630 17 6 0 -3.050970 -1.693353 -0.577839 18 6 0 -3.354649 -1.687290 0.779651 19 6 0 -2.781619 -0.727043 1.611289 20 6 0 -1.908459 0.219459 1.087283 21 1 0 -1.473661 0.964376 1.744341 22 1 0 -3.013858 -0.717054 2.669517 23 1 0 -4.034401 -2.425027 1.188810 24 1 0 -3.495953 -2.433491 -1.232158 25 1 0 -1.947387 -0.751537 -2.160737 26 8 0 -1.332496 2.548830 -0.900419 27 1 0 -0.861505 3.100635 -0.251277 28 1 0 -0.440564 1.005720 -1.895611 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8151099 0.3794023 0.3136747 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 1010.9713456647 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= 1.52D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/630952/Gau-19897.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999947 -0.009543 -0.003811 0.001149 Ang= -1.18 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= 14270283. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 478. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 505 478. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 483. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1873 483. Error on total polarization charges = 0.01775 SCF Done: E(RB3LYP) = -691.375360216 A.U. after 12 cycles NFock= 12 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 -0.002005297 0.000349686 -0.000323010 2 6 0.000848485 -0.000550424 -0.000131938 3 6 0.000250186 0.000118201 0.000215528 4 6 0.000184425 0.000112688 0.000068290 5 6 -0.000241966 -0.000043152 -0.000000953 6 6 -0.000239382 -0.000030317 0.000035325 7 6 0.000203224 0.000033339 -0.000100999 8 6 -0.000063784 0.000019571 0.000154386 9 1 -0.000070690 0.000029883 -0.000133444 10 1 -0.000006828 -0.000024105 -0.000002554 11 1 -0.000012471 0.000016600 -0.000017476 12 1 -0.000015189 0.000023851 -0.000014863 13 1 -0.000218515 -0.000081662 -0.000072729 14 8 -0.000320944 0.000096535 0.000669931 15 6 0.000328504 0.000158512 -0.000282732 16 6 0.000134887 -0.000417768 0.000046606 17 6 -0.000026796 0.000134946 0.000099075 18 6 -0.000080385 0.000095882 0.000098490 19 6 0.000064306 0.000142429 -0.000052938 20 6 -0.000097845 -0.000330449 -0.000049223 21 1 0.000008572 0.000126177 -0.000054017 22 1 0.000000764 -0.000003158 0.000000942 23 1 -0.000007456 0.000005621 0.000004018 24 1 -0.000022621 -0.000001406 0.000005568 25 1 -0.000031683 0.000079393 -0.000020390 26 8 0.001257502 -0.000393903 -0.000795844 27 1 -0.000110742 0.000195017 0.000650240 28 1 0.000291738 0.000138014 0.000004708 ------------------------------------------------------------------- Cartesian Forces: Max 0.002005297 RMS 0.000343217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001033417 RMS 0.000188212 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= -6.52D-05 DEPred=-9.22D-05 R= 7.07D-01 TightC=F SS= 1.41D+00 RLast= 1.55D-01 DXNew= 3.5676D-01 4.6452D-01 Trust test= 7.07D-01 RLast= 1.55D-01 DXMaxT set to 3.57D-01 ITU= 1 -1 1 -1 1 0 Eigenvalues --- 0.00326 0.00463 0.00855 0.01423 0.01668 Eigenvalues --- 0.01896 0.02029 0.02092 0.02109 0.02111 Eigenvalues --- 0.02120 0.02126 0.02129 0.02133 0.02138 Eigenvalues --- 0.02142 0.02144 0.02147 0.02149 0.02155 Eigenvalues --- 0.02159 0.02170 0.03639 0.06012 0.06420 Eigenvalues --- 0.08549 0.15783 0.15985 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16033 0.16935 0.18800 0.20439 0.21997 Eigenvalues --- 0.22000 0.22001 0.22020 0.23458 0.23628 Eigenvalues --- 0.23962 0.24984 0.25038 0.26394 0.29496 Eigenvalues --- 0.32794 0.33355 0.33983 0.34992 0.35165 Eigenvalues --- 0.35179 0.35182 0.35194 0.35218 0.35233 Eigenvalues --- 0.35253 0.35404 0.35631 0.41394 0.41880 Eigenvalues --- 0.41924 0.41957 0.44689 0.45272 0.45675 Eigenvalues --- 0.45767 0.45922 0.46290 0.46334 0.46766 Eigenvalues --- 0.47341 0.53166 0.91867 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-3.41589116D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.61733 0.12462 0.25804 Iteration 1 RMS(Cart)= 0.01959858 RMS(Int)= 0.00009673 Iteration 2 RMS(Cart)= 0.00018789 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90920 0.00063 0.00201 -0.00028 0.00172 2.91093 R2 2.87602 0.00016 0.00108 -0.00006 0.00102 2.87703 R3 2.68761 -0.00103 -0.00230 -0.00038 -0.00268 2.68494 R4 2.06536 0.00028 -0.00021 0.00091 0.00070 2.06606 R5 2.80243 -0.00013 -0.00043 0.00029 -0.00014 2.80229 R6 2.30948 0.00059 0.00049 0.00028 0.00077 2.31025 R7 2.64614 -0.00031 -0.00029 -0.00007 -0.00036 2.64578 R8 2.64902 -0.00008 0.00005 0.00002 0.00007 2.64909 R9 2.62604 -0.00026 -0.00034 -0.00001 -0.00034 2.62570 R10 2.04285 0.00004 -0.00026 0.00034 0.00007 2.04292 R11 2.63012 0.00002 -0.00024 0.00034 0.00010 2.63022 R12 2.04627 -0.00000 -0.00018 0.00026 0.00008 2.04635 R13 2.63531 -0.00017 -0.00025 0.00006 -0.00019 2.63512 R14 2.04728 -0.00002 -0.00017 0.00022 0.00004 2.04732 R15 2.61961 -0.00005 -0.00032 0.00027 -0.00005 2.61956 R16 2.04661 -0.00000 -0.00018 0.00027 0.00008 2.04670 R17 2.04479 0.00000 -0.00025 0.00029 0.00003 2.04483 R18 2.63486 -0.00004 -0.00044 0.00035 -0.00008 2.63478 R19 2.64000 0.00005 0.00005 0.00026 0.00031 2.64031 R20 2.63215 -0.00022 -0.00020 -0.00004 -0.00024 2.63191 R21 2.04931 0.00006 -0.00012 0.00036 0.00023 2.04955 R22 2.62871 -0.00005 -0.00029 0.00027 -0.00002 2.62870 R23 2.04750 -0.00002 -0.00019 0.00023 0.00004 2.04754 R24 2.63348 -0.00014 -0.00015 0.00004 -0.00011 2.63337 R25 2.04731 -0.00001 -0.00017 0.00024 0.00006 2.04737 R26 2.62723 -0.00019 -0.00037 0.00008 -0.00029 2.62694 R27 2.04744 0.00000 -0.00016 0.00026 0.00010 2.04754 R28 2.04900 -0.00004 -0.00023 0.00020 -0.00003 2.04897 R29 1.83965 0.00059 0.00000 0.00115 0.00115 1.84081 A1 1.95419 -0.00033 -0.00173 -0.00066 -0.00239 1.95180 A2 1.89262 0.00061 0.00133 0.00119 0.00252 1.89514 A3 1.89665 -0.00015 0.00041 -0.00160 -0.00118 1.89547 A4 1.93770 -0.00008 0.00038 0.00068 0.00106 1.93875 A5 1.89958 0.00004 -0.00043 -0.00088 -0.00132 1.89826 A6 1.88132 -0.00010 0.00009 0.00130 0.00140 1.88271 A7 2.11097 -0.00007 0.00162 -0.00035 0.00127 2.11224 A8 2.04726 0.00057 -0.00042 0.00060 0.00018 2.04745 A9 2.12487 -0.00050 -0.00119 -0.00020 -0.00140 2.12348 A10 2.13741 -0.00024 0.00011 -0.00021 -0.00010 2.13731 A11 2.06677 -0.00001 -0.00019 -0.00039 -0.00058 2.06619 A12 2.07890 0.00025 0.00008 0.00058 0.00066 2.07955 A13 2.09988 -0.00012 -0.00005 -0.00037 -0.00042 2.09946 A14 2.10870 -0.00017 -0.00018 -0.00070 -0.00088 2.10782 A15 2.07456 0.00029 0.00024 0.00108 0.00132 2.07588 A16 2.09582 0.00001 -0.00001 0.00003 0.00002 2.09585 A17 2.09042 -0.00003 0.00007 -0.00017 -0.00010 2.09032 A18 2.09694 0.00002 -0.00006 0.00014 0.00008 2.09702 A19 2.09499 0.00008 0.00013 0.00018 0.00031 2.09530 A20 2.09396 -0.00005 -0.00013 -0.00012 -0.00025 2.09372 A21 2.09423 -0.00002 0.00000 -0.00007 -0.00007 2.09416 A22 2.09399 -0.00007 -0.00005 -0.00016 -0.00021 2.09378 A23 2.09581 0.00004 -0.00002 0.00015 0.00012 2.09593 A24 2.09339 0.00003 0.00008 0.00001 0.00009 2.09347 A25 2.10276 -0.00014 -0.00009 -0.00027 -0.00035 2.10240 A26 2.07717 -0.00008 -0.00031 -0.00056 -0.00087 2.07630 A27 2.10325 0.00022 0.00040 0.00083 0.00122 2.10447 A28 2.09566 0.00030 0.00122 0.00043 0.00165 2.09731 A29 2.10901 -0.00026 -0.00121 -0.00031 -0.00152 2.10749 A30 2.07773 -0.00004 0.00003 -0.00011 -0.00008 2.07765 A31 2.10473 0.00001 -0.00005 0.00006 0.00002 2.10475 A32 2.09021 -0.00006 0.00018 -0.00043 -0.00025 2.08996 A33 2.08824 0.00005 -0.00014 0.00036 0.00023 2.08846 A34 2.09495 -0.00000 0.00005 -0.00008 -0.00003 2.09492 A35 2.09078 0.00001 -0.00004 0.00005 0.00002 2.09079 A36 2.09745 -0.00000 -0.00002 0.00003 0.00001 2.09746 A37 2.08932 0.00005 0.00002 0.00012 0.00014 2.08946 A38 2.09735 -0.00002 -0.00002 -0.00002 -0.00005 2.09731 A39 2.09651 -0.00003 0.00001 -0.00010 -0.00009 2.09642 A40 2.09721 -0.00002 -0.00005 -0.00006 -0.00010 2.09710 A41 2.09564 0.00001 -0.00009 0.00008 -0.00001 2.09564 A42 2.09033 0.00001 0.00014 -0.00002 0.00011 2.09045 A43 2.10243 0.00001 -0.00001 0.00006 0.00005 2.10248 A44 2.09651 -0.00013 -0.00045 -0.00056 -0.00100 2.09551 A45 2.08423 0.00012 0.00045 0.00050 0.00095 2.08518 A46 1.84269 -0.00046 -0.00103 -0.00013 -0.00117 1.84152 D1 1.18339 0.00003 0.01142 0.00178 0.01320 1.19659 D2 -1.94493 -0.00012 0.00993 -0.00256 0.00737 -1.93756 D3 -2.95592 0.00015 0.01169 0.00302 0.01471 -2.94120 D4 0.19894 -0.00000 0.01019 -0.00131 0.00888 0.20783 D5 -0.91539 0.00028 0.01276 0.00435 0.01711 -0.89828 D6 2.23947 0.00013 0.01127 0.00002 0.01128 2.25075 D7 -2.30301 0.00038 0.00950 0.01075 0.02025 -2.28276 D8 0.88174 0.00036 0.00832 0.01037 0.01869 0.90042 D9 1.86207 -0.00012 0.00873 0.00921 0.01794 1.88001 D10 -1.23637 -0.00014 0.00755 0.00883 0.01638 -1.21999 D11 -0.20593 0.00002 0.00866 0.00776 0.01641 -0.18952 D12 2.97881 -0.00000 0.00747 0.00738 0.01485 2.99366 D13 -0.20661 0.00020 -0.00308 0.00623 0.00315 -0.20346 D14 1.94723 0.00016 -0.00410 0.00665 0.00256 1.94978 D15 -2.25696 0.00010 -0.00434 0.00678 0.00244 -2.25453 D16 0.21372 -0.00010 -0.02148 0.00367 -0.01780 0.19592 D17 -2.94385 -0.00013 -0.02171 0.00252 -0.01918 -2.96303 D18 -2.94174 0.00007 -0.01991 0.00821 -0.01170 -2.95344 D19 0.18388 0.00003 -0.02014 0.00706 -0.01309 0.17080 D20 3.12381 -0.00003 0.00054 -0.00156 -0.00101 3.12280 D21 -0.00765 -0.00006 -0.00083 -0.00196 -0.00279 -0.01044 D22 -0.00170 0.00000 0.00078 -0.00039 0.00039 -0.00131 D23 -3.13316 -0.00002 -0.00060 -0.00079 -0.00139 -3.13455 D24 -3.13134 0.00003 0.00055 0.00085 0.00141 -3.12993 D25 0.01513 0.00002 -0.00029 0.00091 0.00062 0.01575 D26 -0.00517 -0.00001 0.00033 -0.00026 0.00007 -0.00511 D27 3.14130 -0.00002 -0.00051 -0.00021 -0.00072 3.14058 D28 0.00655 -0.00000 -0.00122 0.00060 -0.00062 0.00593 D29 -3.13512 0.00001 -0.00098 0.00070 -0.00028 -3.13541 D30 3.13821 0.00002 0.00013 0.00098 0.00112 3.13932 D31 -0.00347 0.00003 0.00037 0.00108 0.00145 -0.00201 D32 -0.00457 0.00000 0.00054 -0.00015 0.00039 -0.00418 D33 3.13742 0.00001 0.00074 -0.00006 0.00068 3.13809 D34 3.13710 -0.00001 0.00031 -0.00025 0.00005 3.13716 D35 -0.00409 -0.00000 0.00050 -0.00016 0.00034 -0.00375 D36 -0.00228 -0.00001 0.00057 -0.00050 0.00006 -0.00222 D37 3.14021 -0.00001 0.00058 -0.00045 0.00013 3.14034 D38 3.13892 -0.00001 0.00037 -0.00060 -0.00022 3.13869 D39 -0.00177 -0.00001 0.00039 -0.00054 -0.00016 -0.00193 D40 0.00717 0.00001 -0.00100 0.00071 -0.00029 0.00688 D41 -3.13937 0.00002 -0.00015 0.00065 0.00050 -3.13887 D42 -3.13532 0.00001 -0.00102 0.00066 -0.00036 -3.13568 D43 0.00132 0.00001 -0.00016 0.00060 0.00044 0.00175 D44 -3.10019 -0.00003 -0.00196 -0.00006 -0.00202 -3.10220 D45 0.03524 -0.00004 -0.00282 -0.00021 -0.00303 0.03221 D46 -0.00097 -0.00001 -0.00082 0.00030 -0.00052 -0.00149 D47 3.13445 -0.00002 -0.00168 0.00015 -0.00153 3.13292 D48 3.10002 0.00004 0.00185 0.00014 0.00199 3.10201 D49 -0.03553 0.00004 0.00181 0.00046 0.00228 -0.03325 D50 0.00115 0.00001 0.00065 -0.00025 0.00040 0.00155 D51 -3.13441 0.00001 0.00061 0.00008 0.00069 -3.13372 D52 -0.00063 0.00001 0.00036 -0.00019 0.00017 -0.00046 D53 3.13783 -0.00001 -0.00006 -0.00033 -0.00039 3.13744 D54 -3.13607 0.00002 0.00122 -0.00003 0.00119 -3.13488 D55 0.00240 0.00000 0.00080 -0.00017 0.00062 0.00302 D56 0.00207 0.00000 0.00029 0.00001 0.00030 0.00237 D57 -3.14061 -0.00000 -0.00002 -0.00007 -0.00009 -3.14070 D58 -3.13638 0.00002 0.00071 0.00015 0.00086 -3.13552 D59 0.00412 0.00001 0.00040 0.00008 0.00048 0.00459 D60 -0.00190 -0.00001 -0.00046 0.00005 -0.00041 -0.00231 D61 -3.14133 -0.00000 -0.00051 0.00012 -0.00039 3.14147 D62 3.14078 0.00000 -0.00015 0.00012 -0.00003 3.14076 D63 0.00135 0.00000 -0.00020 0.00020 0.00000 0.00135 D64 0.00029 0.00000 -0.00001 0.00007 0.00006 0.00035 D65 3.13588 -0.00000 0.00002 -0.00025 -0.00023 3.13565 D66 3.13972 -0.00000 0.00004 -0.00000 0.00004 3.13976 D67 -0.00786 -0.00001 0.00007 -0.00033 -0.00026 -0.00812 Item Value Threshold Converged? Maximum Force 0.001033 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.077618 0.001800 NO RMS Displacement 0.019566 0.001200 NO Predicted change in Energy=-1.709524D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030228 0.014734 -0.022733 2 6 0 -0.005263 0.083393 1.515722 3 6 0 1.244776 0.034239 2.311965 4 6 0 2.512091 0.155210 1.729280 5 6 0 3.653340 0.125073 2.521265 6 6 0 3.542041 -0.032927 3.899634 7 6 0 2.284344 -0.156306 4.489089 8 6 0 1.144032 -0.118896 3.701768 9 1 0 0.163044 -0.211163 4.149026 10 1 0 2.197111 -0.280442 5.561474 11 1 0 4.433368 -0.059412 4.514926 12 1 0 4.629030 0.225156 2.062298 13 1 0 2.619903 0.280915 0.660971 14 8 0 -1.102260 0.171473 2.048098 15 6 0 0.471034 -1.355682 -0.518248 16 6 0 1.471652 -1.463294 -1.483210 17 6 0 1.849174 -2.709682 -1.976909 18 6 0 1.227205 -3.861952 -1.507400 19 6 0 0.224645 -3.762457 -0.544660 20 6 0 -0.150622 -2.517382 -0.053344 21 1 0 -0.935844 -2.452384 0.691531 22 1 0 -0.263723 -4.656243 -0.175011 23 1 0 1.519715 -4.832717 -1.889311 24 1 0 2.625663 -2.777976 -2.729502 25 1 0 1.956219 -0.568318 -1.858058 26 8 0 -1.257998 0.348202 -0.520694 27 1 0 -1.846804 0.342308 0.255300 28 1 0 0.736109 0.764941 -0.389135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540395 0.000000 3 C 2.631790 1.482907 0.000000 4 C 3.041204 2.527416 1.400087 0.000000 5 C 4.428435 3.794499 2.419347 1.389459 0.000000 6 C 5.264985 4.275504 2.793320 2.409695 1.391853 7 C 5.046467 3.760407 2.420099 2.786657 2.413640 8 C 3.889771 2.478022 1.401839 2.416077 2.783835 9 H 4.179981 2.655066 2.145963 3.392259 3.865854 10 H 5.997155 4.620707 3.400776 3.869718 3.395279 11 H 6.323250 5.358830 3.876717 3.390751 2.148759 12 H 5.053771 4.668566 3.398817 2.144114 1.082884 13 H 2.691601 2.767871 2.162777 1.081069 2.133770 14 O 2.365467 1.222532 2.365806 3.628422 4.779307 15 C 1.522460 2.536697 3.246638 3.391179 4.643097 16 C 2.528886 3.683356 4.086249 3.744617 4.828922 17 C 3.814422 4.841351 5.127264 4.731058 5.614661 18 C 4.320380 5.120936 5.456020 5.316448 6.165438 19 C 3.818033 4.369050 4.859617 5.074577 6.022353 20 C 2.538751 3.040910 3.748679 4.172594 5.299180 21 H 2.744110 2.824082 3.682961 4.445754 5.572416 22 H 4.682694 5.038803 5.519170 5.872099 6.743461 23 H 5.403746 6.171543 6.435337 6.241669 6.970309 24 H 4.675693 5.755965 5.935637 5.338279 6.087230 25 H 2.723566 3.956581 4.272974 3.701551 4.747575 26 O 1.420807 2.405507 3.792941 4.394678 5.781396 27 H 1.925580 2.246548 3.725942 4.605170 5.952594 28 H 1.093311 2.154674 2.844047 2.830824 4.170143 6 7 8 9 10 6 C 0.000000 7 C 1.394447 0.000000 8 C 2.407694 1.386213 0.000000 9 H 3.392873 2.149085 1.082076 0.000000 10 H 2.152165 1.083065 2.143264 2.477344 0.000000 11 H 1.083397 2.151363 3.388879 4.288657 2.478904 12 H 2.150339 3.395936 3.866710 4.948720 4.291165 13 H 3.381979 3.867590 3.403600 4.294744 4.950637 14 O 5.003949 4.187477 2.804419 2.482198 4.840856 15 C 5.540619 5.458940 4.448719 4.815416 6.410812 16 C 5.942009 6.167418 5.366446 5.916280 7.180042 17 C 6.675671 6.965503 6.281463 6.827350 7.927767 18 C 7.018256 7.127919 6.415046 6.815852 7.983540 19 C 6.683283 6.525743 5.670358 5.886100 7.300680 20 C 5.952674 5.668990 4.640015 4.803847 6.483976 21 H 6.016407 5.482977 4.339652 4.264375 6.184584 22 H 7.243040 6.963900 6.131778 6.215960 7.623031 23 H 7.787148 7.945908 7.322664 7.724042 8.757641 24 H 7.233291 7.687504 7.115277 7.743847 8.669580 25 H 5.996040 6.368963 5.636780 6.279179 7.429021 26 O 6.536432 6.156350 4.880278 4.913098 7.023229 27 H 6.516259 5.936326 4.586496 4.416664 6.700488 28 H 5.186848 5.200269 4.205122 4.677188 6.215875 11 12 13 14 15 11 H 0.000000 12 H 2.476822 0.000000 13 H 4.272874 2.450187 0.000000 14 O 6.064795 5.731559 3.973738 0.000000 15 C 6.535537 5.142684 2.947311 3.375439 0.000000 16 C 6.835223 5.038901 2.993034 4.665578 1.394263 17 C 7.473012 5.714549 4.061539 5.763046 2.420802 18 C 7.810710 6.404654 4.879014 5.859734 2.798500 19 C 7.551510 6.488135 4.851769 4.894781 2.419498 20 C 6.922693 5.902756 4.002065 3.542826 1.397190 21 H 7.012353 6.325823 4.484996 2.958478 2.155371 22 H 8.073972 7.264477 5.778381 5.380724 3.398732 23 H 8.502238 7.131979 5.819242 6.886208 3.881922 24 H 7.946076 5.999469 4.566415 6.739593 3.399263 25 H 6.856396 4.810686 2.739922 5.015938 2.149606 26 O 7.610208 6.429936 4.054500 2.579569 2.427504 27 H 7.599102 6.724239 4.485511 1.948756 2.975554 28 H 6.196700 4.632032 2.210358 3.109969 2.141022 16 17 18 19 20 16 C 0.000000 17 C 1.392748 0.000000 18 C 2.411203 1.391046 0.000000 19 C 2.778859 2.408063 1.393518 0.000000 20 C 2.405700 2.781415 2.412582 1.390118 0.000000 21 H 3.391731 3.865631 3.391306 2.142708 1.084268 22 H 3.862361 3.391205 2.151517 1.083511 2.145302 23 H 3.394148 2.150231 1.083422 2.151917 3.394345 24 H 2.147876 1.083510 2.150400 3.392289 3.864905 25 H 1.084573 2.147330 3.391526 3.863404 3.390372 26 O 3.414520 4.596274 4.987506 4.369934 3.107454 27 H 4.158698 5.287501 5.498404 4.666898 3.339180 28 H 2.589025 3.979063 4.785376 4.558850 3.416532 21 22 23 24 25 21 H 0.000000 22 H 2.461633 0.000000 23 H 4.284449 2.480044 0.000000 24 H 4.949122 4.289739 2.480122 0.000000 25 H 4.291170 4.946910 4.286795 2.467825 0.000000 26 O 3.068641 5.113957 6.035787 5.452948 3.599964 27 H 2.971608 5.260877 6.535572 6.216766 4.445055 28 H 3.783444 5.516769 5.847935 4.647579 2.328944 26 27 28 26 O 0.000000 27 H 0.974113 0.000000 28 H 2.041431 2.695433 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 -0.682270 1.272668 -0.877560 2 6 0 0.622396 1.419156 -0.071828 3 6 0 1.635574 0.336482 -0.054473 4 6 0 1.582639 -0.756259 -0.928177 5 6 0 2.568740 -1.734302 -0.887718 6 6 0 3.612054 -1.635654 0.028262 7 6 0 3.672378 -0.552157 0.903978 8 6 0 2.693824 0.428714 0.860268 9 1 0 2.732284 1.275007 1.533467 10 1 0 4.483334 -0.475409 1.617764 11 1 0 4.378122 -2.401070 0.060290 12 1 0 2.522567 -2.572897 -1.571285 13 1 0 0.781933 -0.850207 -1.648422 14 8 0 0.781111 2.456773 0.554867 15 6 0 -1.600961 0.215781 -0.280163 16 6 0 -2.158265 -0.769313 -1.094394 17 6 0 -3.036661 -1.712240 -0.566137 18 6 0 -3.365147 -1.677476 0.785121 19 6 0 -2.814044 -0.694587 1.604944 20 6 0 -1.937576 0.245607 1.075543 21 1 0 -1.519586 1.008877 1.722336 22 1 0 -3.066047 -0.662102 2.658242 23 1 0 -4.047572 -2.410397 1.198553 24 1 0 -3.465216 -2.469765 -1.211497 25 1 0 -1.911176 -0.798169 -2.150051 26 8 0 -1.325946 2.538178 -0.931020 27 1 0 -0.856502 3.096696 -0.285594 28 1 0 -0.429545 0.981301 -1.900577 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8179462 0.3780292 0.3127914 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 1010.6885666068 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= 1.50D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/630952/Gau-19897.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999986 0.004983 0.001458 -0.000400 Ang= 0.60 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= 14100672. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 160. Iteration 1 A*A^-1 deviation from orthogonality is 3.81D-15 for 1969 356. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1976 349. Error on total polarization charges = 0.01778 SCF Done: E(RB3LYP) = -691.375385045 A.U. after 11 cycles NFock= 11 Conv=0.60D-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 -0.000594870 0.000168824 -0.000142864 2 6 0.000169992 -0.000030903 -0.000100931 3 6 0.000087643 -0.000054988 0.000074471 4 6 0.000094527 0.000040588 0.000013495 5 6 -0.000065655 -0.000014453 -0.000001004 6 6 -0.000088884 -0.000005113 -0.000003768 7 6 0.000058455 0.000018399 -0.000038800 8 6 -0.000019096 -0.000020536 0.000047871 9 1 0.000010347 0.000009366 -0.000053278 10 1 0.000004636 -0.000009979 -0.000031372 11 1 -0.000023593 0.000005472 -0.000023083 12 1 -0.000023055 0.000005706 0.000023966 13 1 -0.000035702 -0.000042651 0.000059816 14 8 -0.000086263 0.000026233 0.000038942 15 6 0.000140560 0.000031933 -0.000168831 16 6 0.000031306 -0.000148986 0.000037908 17 6 0.000003490 0.000044554 0.000049148 18 6 -0.000021565 0.000031575 0.000026000 19 6 0.000029867 0.000051979 -0.000005164 20 6 -0.000054380 -0.000075828 -0.000019320 21 1 0.000013511 0.000054258 -0.000031036 22 1 0.000014606 0.000023526 -0.000013205 23 1 -0.000010056 0.000028468 0.000004964 24 1 -0.000028619 -0.000002109 0.000020896 25 1 -0.000030975 0.000004489 -0.000010226 26 8 0.000392209 -0.000311644 0.000085825 27 1 0.000003424 0.000130810 0.000118100 28 1 0.000028140 0.000041010 0.000041481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000594870 RMS 0.000103991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000471759 RMS 0.000059768 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= -2.48D-05 DEPred=-1.71D-05 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 6.24D-02 DXNew= 6.0000D-01 1.8730D-01 Trust test= 1.45D+00 RLast= 6.24D-02 DXMaxT set to 3.57D-01 ITU= 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00320 0.00393 0.00841 0.01398 0.01618 Eigenvalues --- 0.01764 0.02022 0.02069 0.02103 0.02112 Eigenvalues --- 0.02119 0.02124 0.02127 0.02134 0.02137 Eigenvalues --- 0.02139 0.02144 0.02147 0.02147 0.02155 Eigenvalues --- 0.02156 0.02170 0.03853 0.06159 0.06525 Eigenvalues --- 0.08532 0.15550 0.15986 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16051 0.16987 0.18999 0.20098 0.21996 Eigenvalues --- 0.22000 0.22002 0.22015 0.23334 0.23495 Eigenvalues --- 0.24321 0.24994 0.25085 0.26620 0.29505 Eigenvalues --- 0.33504 0.33727 0.35006 0.35162 0.35181 Eigenvalues --- 0.35187 0.35194 0.35219 0.35239 0.35344 Eigenvalues --- 0.35410 0.35713 0.37597 0.41432 0.41878 Eigenvalues --- 0.41930 0.42055 0.42905 0.45344 0.45688 Eigenvalues --- 0.45827 0.46228 0.46290 0.46301 0.46790 Eigenvalues --- 0.50523 0.53239 0.92150 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-7.03018790D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.94406 -0.61869 -0.22211 -0.10326 Iteration 1 RMS(Cart)= 0.00856658 RMS(Int)= 0.00002268 Iteration 2 RMS(Cart)= 0.00003816 RMS(Int)= 0.00000130 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91093 -0.00001 0.00030 -0.00002 0.00028 2.91121 R2 2.87703 0.00003 0.00027 0.00011 0.00039 2.87742 R3 2.68494 -0.00047 -0.00109 -0.00120 -0.00228 2.68266 R4 2.06606 0.00003 0.00080 -0.00043 0.00037 2.06643 R5 2.80229 0.00004 0.00011 0.00022 0.00033 2.80262 R6 2.31025 0.00010 0.00044 -0.00008 0.00036 2.31061 R7 2.64578 -0.00005 -0.00018 0.00010 -0.00009 2.64569 R8 2.64909 -0.00005 0.00003 -0.00008 -0.00005 2.64904 R9 2.62570 -0.00010 -0.00014 -0.00011 -0.00026 2.62544 R10 2.04292 -0.00007 0.00024 -0.00046 -0.00022 2.04270 R11 2.63022 -0.00006 0.00024 -0.00031 -0.00008 2.63014 R12 2.04635 -0.00003 0.00018 -0.00021 -0.00003 2.04632 R13 2.63512 -0.00010 -0.00004 -0.00022 -0.00026 2.63487 R14 2.04732 -0.00003 0.00014 -0.00019 -0.00005 2.04727 R15 2.61956 -0.00005 0.00013 -0.00017 -0.00004 2.61953 R16 2.04670 -0.00003 0.00019 -0.00023 -0.00005 2.04665 R17 2.04483 -0.00003 0.00019 -0.00026 -0.00007 2.04475 R18 2.63478 -0.00006 0.00018 -0.00031 -0.00013 2.63465 R19 2.64031 -0.00004 0.00027 -0.00027 -0.00001 2.64030 R20 2.63191 -0.00010 -0.00013 -0.00011 -0.00024 2.63168 R21 2.04955 -0.00001 0.00030 -0.00021 0.00009 2.04963 R22 2.62870 -0.00005 0.00016 -0.00021 -0.00006 2.62864 R23 2.04754 -0.00004 0.00015 -0.00022 -0.00007 2.04747 R24 2.63337 -0.00007 -0.00003 -0.00009 -0.00012 2.63325 R25 2.04737 -0.00003 0.00017 -0.00020 -0.00004 2.04733 R26 2.62694 -0.00009 -0.00007 -0.00016 -0.00023 2.62671 R27 2.04754 -0.00003 0.00020 -0.00023 -0.00003 2.04751 R28 2.04897 -0.00003 0.00010 -0.00014 -0.00004 2.04892 R29 1.84081 0.00009 0.00114 -0.00066 0.00049 1.84130 A1 1.95180 -0.00005 -0.00149 0.00038 -0.00111 1.95069 A2 1.89514 -0.00003 0.00166 -0.00208 -0.00042 1.89472 A3 1.89547 0.00000 -0.00137 0.00122 -0.00016 1.89531 A4 1.93875 0.00003 0.00081 -0.00058 0.00023 1.93899 A5 1.89826 0.00001 -0.00113 0.00130 0.00017 1.89843 A6 1.88271 0.00004 0.00159 -0.00022 0.00136 1.88408 A7 2.11224 0.00017 0.00015 0.00136 0.00150 2.11374 A8 2.04745 -0.00009 0.00043 -0.00112 -0.00070 2.04675 A9 2.12348 -0.00008 -0.00053 -0.00026 -0.00079 2.12268 A10 2.13731 0.00006 -0.00018 0.00066 0.00047 2.13779 A11 2.06619 -0.00008 -0.00044 -0.00029 -0.00074 2.06545 A12 2.07955 0.00003 0.00061 -0.00037 0.00024 2.07980 A13 2.09946 -0.00002 -0.00040 0.00021 -0.00018 2.09927 A14 2.10782 -0.00002 -0.00075 0.00036 -0.00039 2.10744 A15 2.07588 0.00004 0.00115 -0.00057 0.00058 2.07645 A16 2.09585 0.00000 0.00002 -0.00003 -0.00000 2.09584 A17 2.09032 0.00001 -0.00015 0.00023 0.00009 2.09041 A18 2.09702 -0.00001 0.00012 -0.00021 -0.00009 2.09693 A19 2.09530 0.00003 0.00023 -0.00004 0.00019 2.09550 A20 2.09372 -0.00002 -0.00016 -0.00005 -0.00021 2.09351 A21 2.09416 -0.00000 -0.00007 0.00009 0.00002 2.09418 A22 2.09378 -0.00001 -0.00018 0.00008 -0.00010 2.09367 A23 2.09593 0.00000 0.00014 -0.00014 0.00000 2.09594 A24 2.09347 0.00001 0.00004 0.00006 0.00010 2.09357 A25 2.10240 -0.00002 -0.00030 0.00015 -0.00015 2.10225 A26 2.07630 -0.00003 -0.00066 0.00008 -0.00058 2.07573 A27 2.10447 0.00006 0.00096 -0.00023 0.00073 2.10520 A28 2.09731 0.00017 0.00081 0.00069 0.00149 2.09880 A29 2.10749 -0.00018 -0.00070 -0.00077 -0.00147 2.10602 A30 2.07765 0.00001 -0.00008 0.00012 0.00004 2.07769 A31 2.10475 -0.00000 0.00003 -0.00005 -0.00002 2.10473 A32 2.08996 -0.00001 -0.00036 0.00017 -0.00018 2.08977 A33 2.08846 0.00002 0.00032 -0.00012 0.00020 2.08866 A34 2.09492 -0.00000 -0.00006 0.00002 -0.00004 2.09488 A35 2.09079 0.00001 0.00004 0.00005 0.00008 2.09088 A36 2.09746 -0.00000 0.00002 -0.00007 -0.00005 2.09742 A37 2.08946 0.00001 0.00013 -0.00004 0.00009 2.08955 A38 2.09731 -0.00001 -0.00003 -0.00003 -0.00006 2.09725 A39 2.09642 -0.00000 -0.00010 0.00007 -0.00003 2.09639 A40 2.09710 -0.00001 -0.00007 0.00001 -0.00006 2.09704 A41 2.09564 0.00000 0.00005 -0.00006 -0.00001 2.09563 A42 2.09045 0.00001 0.00003 0.00004 0.00007 2.09051 A43 2.10248 -0.00000 0.00004 -0.00006 -0.00001 2.10247 A44 2.09551 -0.00005 -0.00071 -0.00004 -0.00074 2.09477 A45 2.08518 0.00006 0.00066 0.00010 0.00076 2.08594 A46 1.84152 -0.00007 -0.00031 -0.00080 -0.00111 1.84041 D1 1.19659 -0.00002 -0.00216 -0.00086 -0.00302 1.19357 D2 -1.93756 -0.00002 -0.00769 0.00299 -0.00470 -1.94226 D3 -2.94120 -0.00003 -0.00096 -0.00278 -0.00375 -2.94495 D4 0.20783 -0.00003 -0.00649 0.00107 -0.00542 0.20240 D5 -0.89828 -0.00000 0.00108 -0.00352 -0.00244 -0.90073 D6 2.25075 0.00000 -0.00445 0.00033 -0.00412 2.24663 D7 -2.28276 0.00003 0.01457 -0.00077 0.01380 -2.26896 D8 0.90042 0.00001 0.01365 -0.00179 0.01185 0.91228 D9 1.88001 0.00008 0.01291 0.00203 0.01494 1.89496 D10 -1.21999 0.00006 0.01198 0.00101 0.01299 -1.20699 D11 -0.18952 0.00001 0.01118 0.00184 0.01302 -0.17649 D12 2.99366 -0.00001 0.01026 0.00082 0.01108 3.00474 D13 -0.20346 0.00011 0.00432 0.00551 0.00983 -0.19362 D14 1.94978 0.00005 0.00411 0.00419 0.00831 1.95809 D15 -2.25453 0.00010 0.00419 0.00531 0.00950 -2.24503 D16 0.19592 0.00001 -0.00483 0.00229 -0.00254 0.19338 D17 -2.96303 -0.00000 -0.00584 0.00190 -0.00394 -2.96697 D18 -2.95344 0.00000 0.00095 -0.00173 -0.00079 -2.95423 D19 0.17080 -0.00001 -0.00006 -0.00213 -0.00219 0.16861 D20 3.12280 -0.00002 -0.00122 -0.00046 -0.00169 3.12111 D21 -0.01044 -0.00003 -0.00210 -0.00047 -0.00257 -0.01301 D22 -0.00131 -0.00001 -0.00020 -0.00007 -0.00027 -0.00158 D23 -3.13455 -0.00001 -0.00108 -0.00008 -0.00115 -3.13570 D24 -3.12993 0.00002 0.00094 0.00065 0.00159 -3.12835 D25 0.01575 0.00001 0.00068 0.00033 0.00101 0.01676 D26 -0.00511 0.00001 -0.00004 0.00028 0.00024 -0.00487 D27 3.14058 -0.00000 -0.00030 -0.00004 -0.00034 3.14024 D28 0.00593 0.00000 0.00017 -0.00018 -0.00001 0.00592 D29 -3.13541 0.00001 0.00037 -0.00008 0.00029 -3.13511 D30 3.13932 0.00001 0.00102 -0.00017 0.00085 3.14018 D31 -0.00201 0.00001 0.00123 -0.00007 0.00116 -0.00085 D32 -0.00418 0.00000 0.00009 0.00023 0.00032 -0.00386 D33 3.13809 0.00000 0.00022 0.00013 0.00034 3.13844 D34 3.13716 -0.00000 -0.00011 0.00013 0.00002 3.13717 D35 -0.00375 -0.00000 0.00002 0.00002 0.00004 -0.00372 D36 -0.00222 -0.00001 -0.00033 -0.00002 -0.00035 -0.00257 D37 3.14034 -0.00001 -0.00030 -0.00002 -0.00032 3.14002 D38 3.13869 -0.00001 -0.00046 0.00008 -0.00037 3.13832 D39 -0.00193 -0.00001 -0.00042 0.00008 -0.00034 -0.00227 D40 0.00688 0.00000 0.00030 -0.00023 0.00007 0.00695 D41 -3.13887 0.00001 0.00056 0.00009 0.00065 -3.13822 D42 -3.13568 0.00000 0.00027 -0.00023 0.00004 -3.13564 D43 0.00175 0.00001 0.00053 0.00009 0.00062 0.00237 D44 -3.10220 -0.00003 -0.00073 -0.00209 -0.00282 -3.10502 D45 0.03221 -0.00003 -0.00122 -0.00194 -0.00317 0.02905 D46 -0.00149 -0.00001 0.00017 -0.00111 -0.00094 -0.00243 D47 3.13292 -0.00002 -0.00033 -0.00096 -0.00129 3.13164 D48 3.10201 0.00003 0.00076 0.00204 0.00280 3.10481 D49 -0.03325 0.00003 0.00113 0.00130 0.00243 -0.03082 D50 0.00155 0.00001 -0.00018 0.00102 0.00084 0.00239 D51 -3.13372 0.00000 0.00019 0.00028 0.00047 -3.13325 D52 -0.00046 0.00001 -0.00012 0.00061 0.00049 0.00003 D53 3.13744 -0.00000 -0.00040 0.00026 -0.00014 3.13730 D54 -3.13488 0.00001 0.00038 0.00046 0.00084 -3.13404 D55 0.00302 0.00000 0.00010 0.00011 0.00021 0.00323 D56 0.00237 0.00000 0.00008 -0.00001 0.00007 0.00244 D57 -3.14070 -0.00000 -0.00006 -0.00029 -0.00035 -3.14105 D58 -3.13552 0.00001 0.00036 0.00034 0.00070 -3.13482 D59 0.00459 0.00000 0.00022 0.00006 0.00028 0.00487 D60 -0.00231 -0.00000 -0.00009 -0.00007 -0.00016 -0.00248 D61 3.14147 -0.00000 -0.00002 -0.00019 -0.00021 3.14126 D62 3.14076 0.00000 0.00005 0.00021 0.00026 3.14101 D63 0.00135 0.00000 0.00012 0.00009 0.00021 0.00157 D64 0.00035 -0.00000 0.00014 -0.00044 -0.00030 0.00005 D65 3.13565 0.00000 -0.00023 0.00030 0.00006 3.13572 D66 3.13976 -0.00000 0.00007 -0.00032 -0.00025 3.13951 D67 -0.00812 0.00000 -0.00030 0.00041 0.00011 -0.00801 Item Value Threshold Converged? Maximum Force 0.000472 0.000450 NO RMS Force 0.000060 0.000300 YES Maximum Displacement 0.032724 0.001800 NO RMS Displacement 0.008564 0.001200 NO Predicted change in Energy=-3.318711D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024248 0.014390 -0.022301 2 6 0 -0.006106 0.081427 1.516484 3 6 0 1.245558 0.031762 2.310460 4 6 0 2.512124 0.150509 1.725801 5 6 0 3.654144 0.121894 2.516491 6 6 0 3.544327 -0.032324 3.895367 7 6 0 2.287490 -0.153831 4.486721 8 6 0 1.146246 -0.117909 3.700716 9 1 0 0.165451 -0.208079 4.148727 10 1 0 2.201628 -0.275317 5.559495 11 1 0 4.436430 -0.057284 4.509550 12 1 0 4.629378 0.220490 2.056273 13 1 0 2.618199 0.272434 0.657001 14 8 0 -1.101766 0.170611 2.051856 15 6 0 0.467871 -1.354849 -0.519183 16 6 0 1.477029 -1.462096 -1.475153 17 6 0 1.858324 -2.708133 -1.966479 18 6 0 1.231167 -3.860395 -1.503994 19 6 0 0.219618 -3.761252 -0.550760 20 6 0 -0.159316 -2.516527 -0.061720 21 1 0 -0.951389 -2.450913 0.675776 22 1 0 -0.272900 -4.655081 -0.186820 23 1 0 1.526404 -4.830922 -1.884353 24 1 0 2.641395 -2.776244 -2.712185 25 1 0 1.965064 -0.566856 -1.844968 26 8 0 -1.266099 0.343129 -0.514437 27 1 0 -1.849391 0.342817 0.266056 28 1 0 0.727084 0.766963 -0.390288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540544 0.000000 3 C 2.633187 1.483080 0.000000 4 C 3.043668 2.527858 1.400041 0.000000 5 C 4.430933 3.794612 2.419061 1.389323 0.000000 6 C 5.266997 4.275230 2.792915 2.409540 1.391812 7 C 5.047954 3.760084 2.419954 2.786711 2.413622 8 C 3.890660 2.477603 1.401811 2.416186 2.783782 9 H 4.179344 2.653667 2.145549 3.392054 3.865754 10 H 5.998447 4.620314 3.400676 3.869748 3.395210 11 H 6.325358 5.358527 3.876285 3.390485 2.148571 12 H 5.056695 4.668878 3.398597 2.144032 1.082868 13 H 2.693811 2.768063 2.162405 1.080950 2.133904 14 O 2.365258 1.222722 2.365605 3.628625 4.778801 15 C 1.522664 2.536037 3.245669 3.388957 4.642028 16 C 2.530090 3.678592 4.076279 3.730686 4.814776 17 C 3.815205 4.836194 5.116123 4.715106 5.597413 18 C 4.320419 5.117821 5.449693 5.306579 6.155789 19 C 3.817448 4.369283 4.860668 5.073479 6.023522 20 C 2.537872 3.043611 3.754290 4.176710 5.305744 21 H 2.741696 2.830741 3.696275 4.457115 5.587352 22 H 4.681808 5.040529 5.523462 5.874366 6.749004 23 H 5.403772 6.168100 6.428144 6.230531 6.958814 24 H 4.676812 5.749539 5.921168 5.317736 6.063326 25 H 2.725202 3.950334 4.259533 3.682972 4.727547 26 O 1.419600 2.404311 3.792811 4.396674 5.783102 27 H 1.923939 2.242676 3.722238 4.603331 5.949972 28 H 1.093507 2.154833 2.846643 2.836233 4.175304 6 7 8 9 10 6 C 0.000000 7 C 1.394311 0.000000 8 C 2.407490 1.386194 0.000000 9 H 3.392917 2.149473 1.082037 0.000000 10 H 2.152025 1.083041 2.143285 2.478065 0.000000 11 H 1.083370 2.151228 3.388687 4.288845 2.478762 12 H 2.150236 3.395825 3.866641 4.948604 4.290963 13 H 3.381953 3.867535 3.403412 4.294069 4.950557 14 O 5.002589 4.185796 2.802774 2.479136 4.838884 15 C 5.540930 5.460085 4.449467 4.816215 6.412615 16 C 5.929624 6.157299 5.357785 5.909384 7.170757 17 C 6.660615 6.953591 6.271635 6.819959 7.916864 18 C 7.011272 7.123419 6.411116 6.813841 7.980443 19 C 6.687798 6.531906 5.675176 5.891787 7.308579 20 C 5.962112 5.679570 4.649063 4.812721 6.495779 21 H 6.035462 5.503656 4.358123 4.282409 6.206888 22 H 7.252955 6.975589 6.141078 6.226151 7.637131 23 H 7.778413 7.940089 7.317786 7.721459 8.753305 24 H 7.211389 7.669847 7.101233 7.732910 8.652672 25 H 5.977562 6.353332 5.623755 6.268311 7.413976 26 O 6.536630 6.155205 4.878471 4.908999 7.021415 27 H 6.511899 5.930806 4.580720 4.408879 6.694278 28 H 5.190622 5.202686 4.206543 4.676409 6.217761 11 12 13 14 15 11 H 0.000000 12 H 2.476480 0.000000 13 H 4.272799 2.450612 0.000000 14 O 6.063317 5.731363 3.974183 0.000000 15 C 6.536152 5.141284 2.942001 3.376541 0.000000 16 C 6.822625 5.023879 2.976061 4.664301 1.394195 17 C 7.457384 5.695445 4.042751 5.761625 2.420621 18 C 7.803850 6.393509 4.865597 5.859664 2.798256 19 C 7.556958 6.488210 4.845875 4.896858 2.419380 20 C 6.932912 5.908362 4.001182 3.546284 1.397187 21 H 7.032487 6.339331 4.489870 2.964557 2.154897 22 H 8.085383 7.268768 5.775024 5.383865 3.398638 23 H 8.493401 7.118549 5.804717 6.885954 3.881658 24 H 7.922648 5.972494 4.543830 6.737307 3.399093 25 H 6.837194 4.789380 2.718611 5.013436 2.149471 26 O 7.610494 6.432747 4.057714 2.577330 2.426892 27 H 7.594661 6.722670 4.485216 1.943626 2.977982 28 H 6.200568 4.638124 2.217587 3.108761 2.141470 16 17 18 19 20 16 C 0.000000 17 C 1.392622 0.000000 18 C 2.411041 1.391016 0.000000 19 C 2.778795 2.408044 1.393455 0.000000 20 C 2.405669 2.781311 2.412380 1.389996 0.000000 21 H 3.391381 3.865509 3.391399 2.143043 1.084244 22 H 3.862281 3.391152 2.151440 1.083494 2.145219 23 H 3.393947 2.150151 1.083402 2.151826 3.394122 24 H 2.147786 1.083475 2.150315 3.392198 3.864764 25 H 1.084618 2.147377 3.391499 3.863382 3.390307 26 O 3.421485 4.602244 4.988504 4.365159 3.099606 27 H 4.165884 5.295249 5.503627 4.668123 3.337610 28 H 2.589991 3.979997 4.786114 4.559386 3.416866 21 22 23 24 25 21 H 0.000000 22 H 2.462271 0.000000 23 H 4.284642 2.479926 0.000000 24 H 4.948962 4.289595 2.479963 0.000000 25 H 4.290631 4.946870 4.286751 2.467972 0.000000 26 O 3.053247 5.106455 6.037015 5.461602 3.610927 27 H 2.962972 5.260172 6.541241 6.226205 4.453537 28 H 3.782656 5.517240 5.848715 4.648668 2.329756 26 27 28 26 O 0.000000 27 H 0.974371 0.000000 28 H 2.041525 2.692380 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 -0.683994 1.274251 -0.880271 2 6 0 0.620844 1.419250 -0.074264 3 6 0 1.633294 0.335712 -0.053836 4 6 0 1.579215 -0.760439 -0.923115 5 6 0 2.565976 -1.737536 -0.880641 6 6 0 3.610966 -1.634483 0.032877 7 6 0 3.672248 -0.547831 0.904389 8 6 0 2.693020 0.432250 0.858708 9 1 0 2.731781 1.281644 1.527910 10 1 0 4.484432 -0.467982 1.616399 11 1 0 4.377678 -2.399166 0.066110 12 1 0 2.519294 -2.578783 -1.560881 13 1 0 0.776582 -0.857708 -1.640590 14 8 0 0.781490 2.458570 0.549481 15 6 0 -1.602087 0.216533 -0.282905 16 6 0 -2.147565 -0.778585 -1.092826 17 6 0 -3.022378 -1.723555 -0.562608 18 6 0 -3.359563 -1.680426 0.786233 19 6 0 -2.820846 -0.687126 1.601618 20 6 0 -1.947843 0.255017 1.070278 21 1 0 -1.539028 1.026699 1.712900 22 1 0 -3.079883 -0.648060 2.652966 23 1 0 -4.039527 -2.414777 1.201129 24 1 0 -3.441886 -2.488914 -1.204602 25 1 0 -1.894108 -0.813367 -2.146840 26 8 0 -1.326682 2.539022 -0.930981 27 1 0 -0.850333 3.098057 -0.290692 28 1 0 -0.431189 0.983430 -1.903633 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8172465 0.3787440 0.3128744 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 1010.8547764720 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= 1.50D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/630952/Gau-19897.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.001307 0.000389 -0.000340 Ang= 0.16 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 8.33D-15 for 538. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1739 166. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 538. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2163 295. Error on total polarization charges = 0.01779 SCF Done: E(RB3LYP) = -691.375390430 A.U. after 11 cycles NFock= 11 Conv=0.26D-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 0.000024326 -0.000063249 -0.000111528 2 6 0.000091438 0.000131300 0.000147162 3 6 -0.000068610 -0.000037920 -0.000010203 4 6 -0.000042953 -0.000015645 -0.000004431 5 6 0.000012487 0.000014989 -0.000009305 6 6 0.000016687 -0.000005935 0.000003788 7 6 -0.000033191 -0.000006883 0.000008669 8 6 0.000008794 -0.000001881 -0.000011153 9 1 0.000029768 -0.000008129 0.000019901 10 1 -0.000001207 -0.000001442 -0.000013383 11 1 -0.000011419 -0.000004338 -0.000002922 12 1 -0.000012796 -0.000006401 0.000013611 13 1 0.000025786 0.000020114 0.000013255 14 8 0.000051193 -0.000024620 -0.000078265 15 6 0.000093164 0.000010365 -0.000124401 16 6 -0.000025881 0.000057784 0.000065473 17 6 -0.000013785 -0.000034134 -0.000016870 18 6 0.000023123 -0.000002281 -0.000018769 19 6 -0.000027851 -0.000000440 0.000012536 20 6 -0.000001206 0.000032607 0.000027142 21 1 -0.000000650 -0.000012214 -0.000019581 22 1 0.000004820 0.000009615 -0.000013345 23 1 0.000001288 0.000013985 0.000007749 24 1 -0.000007734 0.000001148 0.000008358 25 1 -0.000017023 -0.000028845 -0.000009026 26 8 -0.000118205 -0.000161981 0.000071515 27 1 -0.000053551 0.000132738 -0.000054338 28 1 0.000053188 -0.000008308 0.000098362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161981 RMS 0.000049896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000193373 RMS 0.000031881 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 1 3 2 4 5 6 7 8 DE= -5.38D-06 DEPred=-3.32D-06 R= 1.62D+00 TightC=F SS= 1.41D+00 RLast= 3.84D-02 DXNew= 6.0000D-01 1.1518D-01 Trust test= 1.62D+00 RLast= 3.84D-02 DXMaxT set to 3.57D-01 ITU= 1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00224 0.00367 0.00800 0.01325 0.01532 Eigenvalues --- 0.01727 0.02041 0.02061 0.02105 0.02112 Eigenvalues --- 0.02118 0.02127 0.02131 0.02134 0.02138 Eigenvalues --- 0.02142 0.02145 0.02147 0.02148 0.02156 Eigenvalues --- 0.02164 0.02172 0.03846 0.06097 0.06579 Eigenvalues --- 0.08514 0.15758 0.15993 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16012 Eigenvalues --- 0.16130 0.17724 0.19147 0.19950 0.21998 Eigenvalues --- 0.22001 0.22006 0.22011 0.23077 0.23504 Eigenvalues --- 0.24309 0.25062 0.25181 0.27285 0.29505 Eigenvalues --- 0.33605 0.33750 0.35030 0.35165 0.35181 Eigenvalues --- 0.35186 0.35194 0.35219 0.35238 0.35334 Eigenvalues --- 0.35425 0.35545 0.38066 0.41512 0.41886 Eigenvalues --- 0.41943 0.42100 0.44607 0.45319 0.45693 Eigenvalues --- 0.46004 0.46197 0.46294 0.46582 0.46819 Eigenvalues --- 0.49132 0.53459 0.92122 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-3.95197394D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.80581 -0.62708 0.10085 -0.04068 -0.23890 Iteration 1 RMS(Cart)= 0.00858102 RMS(Int)= 0.00002378 Iteration 2 RMS(Cart)= 0.00003839 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91121 0.00006 -0.00110 0.00131 0.00021 2.91141 R2 2.87742 0.00000 -0.00040 0.00011 -0.00029 2.87713 R3 2.68266 0.00014 -0.00041 0.00041 0.00000 2.68266 R4 2.06643 -0.00001 0.00060 -0.00030 0.00030 2.06673 R5 2.80262 -0.00006 0.00061 -0.00064 -0.00004 2.80258 R6 2.31061 -0.00008 0.00001 -0.00008 -0.00007 2.31054 R7 2.64569 -0.00001 0.00011 -0.00015 -0.00003 2.64566 R8 2.64904 0.00001 -0.00007 0.00002 -0.00005 2.64899 R9 2.62544 0.00000 0.00002 -0.00005 -0.00003 2.62541 R10 2.04270 -0.00001 0.00005 -0.00005 -0.00000 2.04270 R11 2.63014 -0.00001 0.00016 -0.00012 0.00004 2.63018 R12 2.04632 -0.00002 0.00014 -0.00017 -0.00002 2.04630 R13 2.63487 -0.00000 -0.00002 -0.00003 -0.00006 2.63481 R14 2.04727 -0.00001 0.00011 -0.00013 -0.00001 2.04726 R15 2.61953 -0.00003 0.00024 -0.00020 0.00003 2.61956 R16 2.04665 -0.00001 0.00013 -0.00015 -0.00002 2.04663 R17 2.04475 -0.00002 0.00016 -0.00018 -0.00002 2.04473 R18 2.63465 -0.00006 0.00025 -0.00037 -0.00012 2.63453 R19 2.64030 -0.00000 0.00001 -0.00005 -0.00004 2.64026 R20 2.63168 0.00003 -0.00006 0.00006 0.00001 2.63168 R21 2.04963 -0.00003 0.00021 -0.00025 -0.00004 2.04959 R22 2.62864 -0.00002 0.00019 -0.00018 0.00001 2.62865 R23 2.04747 -0.00001 0.00011 -0.00014 -0.00002 2.04745 R24 2.63325 0.00000 0.00002 -0.00001 0.00000 2.63325 R25 2.04733 -0.00001 0.00013 -0.00015 -0.00002 2.04732 R26 2.62671 -0.00001 0.00008 -0.00010 -0.00002 2.62669 R27 2.04751 -0.00001 0.00013 -0.00014 -0.00002 2.04749 R28 2.04892 -0.00001 0.00016 -0.00016 -0.00001 2.04892 R29 1.84130 -0.00001 0.00057 -0.00035 0.00022 1.84152 A1 1.95069 0.00006 0.00025 0.00006 0.00031 1.95100 A2 1.89472 -0.00000 -0.00104 0.00146 0.00042 1.89514 A3 1.89531 -0.00006 -0.00068 -0.00077 -0.00145 1.89386 A4 1.93899 -0.00005 0.00004 -0.00037 -0.00033 1.93866 A5 1.89843 -0.00001 0.00032 -0.00076 -0.00043 1.89799 A6 1.88408 0.00006 0.00113 0.00037 0.00150 1.88558 A7 2.11374 0.00007 0.00011 0.00006 0.00017 2.11391 A8 2.04675 -0.00009 -0.00019 0.00021 0.00002 2.04677 A9 2.12268 0.00002 0.00008 -0.00028 -0.00020 2.12248 A10 2.13779 -0.00001 0.00028 -0.00043 -0.00015 2.13764 A11 2.06545 0.00002 -0.00053 0.00053 -0.00000 2.06545 A12 2.07980 -0.00001 0.00023 -0.00009 0.00014 2.07994 A13 2.09927 0.00000 -0.00017 0.00006 -0.00011 2.09916 A14 2.10744 0.00003 -0.00031 0.00029 -0.00002 2.10742 A15 2.07645 -0.00003 0.00048 -0.00035 0.00012 2.07657 A16 2.09584 0.00000 0.00001 0.00001 0.00002 2.09586 A17 2.09041 0.00000 -0.00000 0.00005 0.00005 2.09046 A18 2.09693 -0.00001 -0.00001 -0.00006 -0.00007 2.09686 A19 2.09550 -0.00001 0.00010 -0.00005 0.00004 2.09554 A20 2.09351 0.00000 -0.00010 0.00005 -0.00005 2.09346 A21 2.09418 0.00000 0.00001 0.00000 0.00001 2.09419 A22 2.09367 0.00000 -0.00007 0.00003 -0.00004 2.09364 A23 2.09594 -0.00000 0.00004 -0.00003 0.00001 2.09595 A24 2.09357 -0.00000 0.00003 -0.00001 0.00002 2.09360 A25 2.10225 0.00001 -0.00010 0.00005 -0.00006 2.10220 A26 2.07573 0.00003 -0.00035 0.00044 0.00008 2.07581 A27 2.10520 -0.00004 0.00046 -0.00048 -0.00003 2.10517 A28 2.09880 0.00004 0.00048 0.00011 0.00059 2.09939 A29 2.10602 -0.00006 -0.00045 -0.00022 -0.00067 2.10536 A30 2.07769 0.00001 -0.00001 0.00010 0.00009 2.07778 A31 2.10473 -0.00001 0.00003 -0.00010 -0.00007 2.10466 A32 2.08977 0.00002 -0.00033 0.00030 -0.00004 2.08974 A33 2.08866 -0.00001 0.00031 -0.00021 0.00010 2.08876 A34 2.09488 0.00001 -0.00008 0.00010 0.00001 2.09490 A35 2.09088 -0.00000 0.00010 -0.00005 0.00005 2.09093 A36 2.09742 -0.00000 -0.00002 -0.00004 -0.00006 2.09735 A37 2.08955 -0.00001 0.00008 -0.00006 0.00001 2.08957 A38 2.09725 0.00000 -0.00003 0.00001 -0.00002 2.09722 A39 2.09639 0.00000 -0.00004 0.00005 0.00001 2.09639 A40 2.09704 -0.00001 -0.00002 -0.00002 -0.00005 2.09700 A41 2.09563 -0.00000 0.00006 -0.00006 -0.00000 2.09562 A42 2.09051 0.00001 -0.00004 0.00009 0.00005 2.09056 A43 2.10247 0.00000 0.00001 -0.00002 -0.00001 2.10246 A44 2.09477 0.00001 -0.00039 0.00026 -0.00013 2.09464 A45 2.08594 -0.00001 0.00039 -0.00025 0.00014 2.08607 A46 1.84041 0.00019 -0.00031 0.00117 0.00086 1.84128 D1 1.19357 -0.00001 -0.00629 -0.00134 -0.00762 1.18595 D2 -1.94226 0.00002 -0.00703 -0.00021 -0.00724 -1.94950 D3 -2.94495 -0.00003 -0.00679 -0.00075 -0.00755 -2.95250 D4 0.20240 0.00000 -0.00754 0.00038 -0.00716 0.19524 D5 -0.90073 0.00000 -0.00640 0.00007 -0.00633 -0.90705 D6 2.24663 0.00004 -0.00714 0.00120 -0.00594 2.24069 D7 -2.26896 0.00001 0.00626 0.00012 0.00639 -2.26257 D8 0.91228 0.00002 0.00548 0.00045 0.00593 0.91821 D9 1.89496 0.00000 0.00739 -0.00153 0.00586 1.90082 D10 -1.20699 0.00001 0.00661 -0.00120 0.00541 -1.20159 D11 -0.17649 -0.00003 0.00578 -0.00129 0.00449 -0.17200 D12 3.00474 -0.00003 0.00500 -0.00096 0.00404 3.00878 D13 -0.19362 0.00004 0.01129 0.00221 0.01350 -0.18012 D14 1.95809 0.00008 0.01092 0.00304 0.01396 1.97205 D15 -2.24503 0.00008 0.01204 0.00213 0.01417 -2.23086 D16 0.19338 0.00005 0.01319 -0.00017 0.01302 0.20640 D17 -2.96697 0.00004 0.01194 0.00026 0.01220 -2.95477 D18 -2.95423 0.00001 0.01396 -0.00135 0.01262 -2.94161 D19 0.16861 0.00001 0.01271 -0.00091 0.01180 0.18041 D20 3.12111 -0.00000 -0.00202 0.00066 -0.00136 3.11975 D21 -0.01301 0.00001 -0.00189 0.00140 -0.00049 -0.01351 D22 -0.00158 -0.00000 -0.00076 0.00022 -0.00053 -0.00211 D23 -3.13570 0.00001 -0.00062 0.00095 0.00033 -3.13537 D24 -3.12835 -0.00000 0.00109 -0.00056 0.00053 -3.12782 D25 0.01676 0.00000 0.00120 -0.00022 0.00098 0.01774 D26 -0.00487 -0.00000 -0.00012 -0.00015 -0.00027 -0.00514 D27 3.14024 0.00000 -0.00000 0.00019 0.00018 3.14042 D28 0.00592 0.00000 0.00089 -0.00006 0.00083 0.00675 D29 -3.13511 0.00000 0.00099 -0.00021 0.00077 -3.13434 D30 3.14018 -0.00001 0.00075 -0.00077 -0.00002 3.14016 D31 -0.00085 -0.00001 0.00085 -0.00093 -0.00008 -0.00093 D32 -0.00386 -0.00000 -0.00015 -0.00018 -0.00033 -0.00418 D33 3.13844 -0.00000 -0.00023 -0.00008 -0.00031 3.13813 D34 3.13717 -0.00000 -0.00024 -0.00003 -0.00027 3.13690 D35 -0.00372 -0.00000 -0.00033 0.00008 -0.00025 -0.00397 D36 -0.00257 0.00000 -0.00073 0.00025 -0.00047 -0.00304 D37 3.14002 0.00000 -0.00069 0.00026 -0.00043 3.13959 D38 3.13832 -0.00000 -0.00064 0.00015 -0.00049 3.13783 D39 -0.00227 -0.00000 -0.00061 0.00016 -0.00045 -0.00273 D40 0.00695 0.00000 0.00085 -0.00009 0.00077 0.00772 D41 -3.13822 -0.00000 0.00074 -0.00043 0.00031 -3.13791 D42 -3.13564 0.00000 0.00082 -0.00009 0.00073 -3.13491 D43 0.00237 -0.00000 0.00070 -0.00044 0.00027 0.00264 D44 -3.10502 0.00001 -0.00099 0.00034 -0.00065 -3.10567 D45 0.02905 -0.00001 -0.00070 -0.00049 -0.00120 0.02785 D46 -0.00243 -0.00000 -0.00023 0.00001 -0.00022 -0.00265 D47 3.13164 -0.00001 0.00005 -0.00082 -0.00077 3.13087 D48 3.10481 -0.00000 0.00106 -0.00030 0.00076 3.10557 D49 -0.03082 0.00000 0.00082 0.00028 0.00110 -0.02972 D50 0.00239 0.00000 0.00028 0.00002 0.00030 0.00269 D51 -3.13325 0.00001 0.00003 0.00060 0.00064 -3.13261 D52 0.00003 -0.00000 0.00016 -0.00029 -0.00014 -0.00011 D53 3.13730 -0.00000 -0.00010 -0.00008 -0.00017 3.13713 D54 -3.13404 0.00001 -0.00013 0.00054 0.00041 -3.13363 D55 0.00323 0.00001 -0.00038 0.00076 0.00037 0.00361 D56 0.00244 0.00001 -0.00012 0.00053 0.00041 0.00285 D57 -3.14105 0.00000 -0.00029 0.00037 0.00009 -3.14097 D58 -3.13482 0.00000 0.00013 0.00031 0.00045 -3.13438 D59 0.00487 0.00000 -0.00003 0.00016 0.00013 0.00500 D60 -0.00248 -0.00001 0.00017 -0.00050 -0.00033 -0.00281 D61 3.14126 -0.00001 0.00017 -0.00054 -0.00037 3.14089 D62 3.14101 -0.00000 0.00033 -0.00034 -0.00001 3.14100 D63 0.00157 -0.00000 0.00034 -0.00039 -0.00005 0.00151 D64 0.00005 0.00000 -0.00025 0.00022 -0.00003 0.00002 D65 3.13572 -0.00000 -0.00001 -0.00036 -0.00037 3.13535 D66 3.13951 0.00000 -0.00025 0.00027 0.00002 3.13952 D67 -0.00801 -0.00000 -0.00001 -0.00031 -0.00032 -0.00834 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.040009 0.001800 NO RMS Displacement 0.008569 0.001200 NO Predicted change in Energy=-1.870012D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020886 0.015416 -0.024381 2 6 0 -0.007149 0.087187 1.514345 3 6 0 1.245093 0.033237 2.307093 4 6 0 2.510977 0.158775 1.722421 5 6 0 3.653493 0.127347 2.512258 6 6 0 3.544879 -0.037451 3.890027 7 6 0 2.288748 -0.166373 4.481236 8 6 0 1.146899 -0.126722 3.696258 9 1 0 0.166607 -0.222286 4.144223 10 1 0 2.203878 -0.296489 5.553065 11 1 0 4.437437 -0.064860 4.503432 12 1 0 4.628218 0.231950 2.052318 13 1 0 2.616001 0.288970 0.654493 14 8 0 -1.101617 0.183368 2.050861 15 6 0 0.466761 -1.354064 -0.518103 16 6 0 1.479678 -1.462822 -1.469826 17 6 0 1.863137 -2.709713 -1.957299 18 6 0 1.234479 -3.861248 -1.495028 19 6 0 0.218918 -3.760516 -0.546234 20 6 0 -0.162216 -2.514939 -0.061125 21 1 0 -0.957601 -2.447873 0.672662 22 1 0 -0.275007 -4.653746 -0.182755 23 1 0 1.531473 -4.832413 -1.872350 24 1 0 2.649040 -2.779117 -2.699883 25 1 0 1.968589 -0.568105 -1.839693 26 8 0 -1.270781 0.339688 -0.516020 27 1 0 -1.851417 0.353114 0.266483 28 1 0 0.722809 0.768100 -0.394349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540654 0.000000 3 C 2.633396 1.483061 0.000000 4 C 3.045065 2.527722 1.400023 0.000000 5 C 4.432032 3.794436 2.418955 1.389307 0.000000 6 C 5.267249 4.275079 2.792793 2.409559 1.391834 7 C 5.047457 3.760036 2.419908 2.786784 2.413643 8 C 3.889892 2.477564 1.401787 2.416247 2.783778 9 H 4.177918 2.653719 2.145570 3.392110 3.865738 10 H 5.997554 4.620293 3.400636 3.869808 3.395221 11 H 6.325619 5.358367 3.876156 3.390469 2.148554 12 H 5.058367 4.668726 3.398520 2.144037 1.082856 13 H 2.696354 2.767847 2.162378 1.080949 2.133964 14 O 2.365343 1.222686 2.365426 3.627577 4.777771 15 C 1.522512 2.536265 3.242243 3.389314 4.640359 16 C 2.530331 3.676746 4.069194 3.726069 4.807401 17 C 3.815284 4.834556 5.107915 4.710442 5.588491 18 C 4.320201 5.117431 5.442724 5.304904 6.149704 19 C 3.816964 4.370574 4.856653 5.075547 6.022140 20 C 2.537238 3.045852 3.752623 4.180401 5.306941 21 H 2.740638 2.835193 3.698531 4.464039 5.592679 22 H 4.681209 5.042653 5.520675 5.878075 6.749449 23 H 5.403547 6.167619 6.420616 6.228465 6.951762 24 H 4.677063 5.747239 5.911871 5.311030 6.051684 25 H 2.725693 3.947470 4.252164 3.675757 4.718266 26 O 1.419600 2.404768 3.793877 4.398300 5.784811 27 H 1.924619 2.242588 3.722201 4.603043 5.949665 28 H 1.093666 2.153972 2.847910 2.837170 4.177061 6 7 8 9 10 6 C 0.000000 7 C 1.394279 0.000000 8 C 2.407452 1.386211 0.000000 9 H 3.392861 2.149462 1.082025 0.000000 10 H 2.151995 1.083029 2.143306 2.478067 0.000000 11 H 1.083363 2.151200 3.388657 4.288799 2.478743 12 H 2.150203 3.395795 3.866622 4.948573 4.290910 13 H 3.382018 3.867608 3.403438 4.294081 4.950618 14 O 5.002121 4.186122 2.803446 2.480950 4.839628 15 C 5.535331 5.451938 4.441823 4.807109 6.402744 16 C 5.918171 6.144144 5.346431 5.897511 7.155823 17 C 6.645333 6.935737 6.256799 6.803976 7.895906 18 C 6.997012 7.104879 6.395607 6.795848 7.957566 19 C 6.678596 6.517478 5.662539 5.875560 7.289788 20 C 5.957525 5.670629 4.640613 4.800973 6.483754 21 H 6.036050 5.499932 4.354169 4.274204 6.200140 22 H 7.244947 6.961477 6.128825 6.209316 7.617755 23 H 7.762117 7.919182 7.300741 7.701642 8.727172 24 H 7.193481 7.650144 7.085354 7.716324 8.629761 25 H 5.966236 6.341768 5.613977 6.258912 7.401487 26 O 6.538048 6.156209 4.879140 4.909152 7.022235 27 H 6.511729 5.930849 4.580774 4.409124 6.694427 28 H 5.193156 5.205452 4.208755 4.678553 6.220824 11 12 13 14 15 11 H 0.000000 12 H 2.476379 0.000000 13 H 4.272839 2.450751 0.000000 14 O 6.062824 5.730041 3.972616 0.000000 15 C 6.530247 5.142007 2.948521 3.379805 0.000000 16 C 6.810465 5.019069 2.978714 4.665647 1.394133 17 C 7.440652 5.689998 4.047266 5.764116 2.420524 18 C 7.788005 6.391822 4.873741 5.864264 2.798168 19 C 7.546715 6.491085 4.856552 4.903360 2.419345 20 C 6.927834 5.912724 4.011547 3.553002 1.397166 21 H 7.032779 6.347147 4.501252 2.973819 2.154796 22 H 8.076221 7.273733 5.786999 5.391660 3.398614 23 H 8.474951 7.116223 5.812892 6.890777 3.881560 24 H 7.902740 5.963814 4.545997 6.738940 3.399012 25 H 6.825225 4.781366 2.715637 5.012713 2.149377 26 O 7.611985 6.434762 4.059526 2.577195 2.426490 27 H 7.594479 6.722318 4.484695 1.942940 2.983954 28 H 6.203268 4.639597 2.216712 3.106363 2.141135 16 17 18 19 20 16 C 0.000000 17 C 1.392626 0.000000 18 C 2.411059 1.391021 0.000000 19 C 2.778837 2.408059 1.393456 0.000000 20 C 2.405661 2.781271 2.412339 1.389984 0.000000 21 H 3.391299 3.865465 3.391419 2.143114 1.084241 22 H 3.862314 3.391155 2.151432 1.083484 2.145230 23 H 3.393944 2.150134 1.083393 2.151824 3.394084 24 H 2.147808 1.083462 2.150271 3.392173 3.864711 25 H 1.084599 2.147425 3.391534 3.863402 3.390251 26 O 3.424006 4.604083 4.988251 4.362545 3.095924 27 H 4.172360 5.303210 5.512397 4.676404 3.344616 28 H 2.589694 3.979742 4.785829 4.559095 3.416527 21 22 23 24 25 21 H 0.000000 22 H 2.462428 0.000000 23 H 4.284695 2.479924 0.000000 24 H 4.948903 4.289547 2.479878 0.000000 25 H 4.290460 4.946881 4.286777 2.468099 0.000000 26 O 3.046563 5.102649 6.036795 5.464540 3.615207 27 H 2.968066 5.268352 6.550439 6.234125 4.458371 28 H 3.782165 5.516958 5.848434 4.648505 2.329471 26 27 28 26 O 0.000000 27 H 0.974490 0.000000 28 H 2.042729 2.689898 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 -0.686608 1.278741 -0.878151 2 6 0 0.620334 1.423098 -0.075231 3 6 0 1.630840 0.337784 -0.054253 4 6 0 1.581298 -0.752572 -0.931029 5 6 0 2.566981 -1.730736 -0.888643 6 6 0 3.605699 -1.635041 0.032827 7 6 0 3.662036 -0.554505 0.912192 8 6 0 2.684425 0.427192 0.866058 9 1 0 2.719559 1.272061 1.541143 10 1 0 4.469103 -0.480625 1.630619 11 1 0 4.371381 -2.400744 0.066088 12 1 0 2.524404 -2.567135 -1.575084 13 1 0 0.783556 -0.843972 -1.654703 14 8 0 0.784185 2.463360 0.546032 15 6 0 -1.601071 0.216916 -0.282898 16 6 0 -2.141123 -0.780527 -1.093488 17 6 0 -3.012085 -1.729579 -0.564209 18 6 0 -3.350632 -1.688275 0.784353 19 6 0 -2.817544 -0.692421 1.600325 20 6 0 -1.948467 0.253833 1.069886 21 1 0 -1.544205 1.027728 1.712721 22 1 0 -3.077949 -0.654567 2.651370 23 1 0 -4.027536 -2.425857 1.198497 24 1 0 -3.427604 -2.496697 -1.206676 25 1 0 -1.886850 -0.813621 -2.147340 26 8 0 -1.332382 2.542187 -0.922253 27 1 0 -0.848141 3.104306 -0.290460 28 1 0 -0.434642 0.991302 -1.902845 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8149725 0.3797611 0.3133959 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 1010.9945381113 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= 1.50D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/630952/Gau-19897.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.001003 0.000189 -0.000429 Ang= -0.13 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= 14074668. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 346. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 1713 158. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 346. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 2008 346. Error on total polarization charges = 0.01776 SCF Done: E(RB3LYP) = -691.375393082 A.U. after 10 cycles NFock= 10 Conv=0.49D-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 0.000080202 -0.000026415 -0.000053389 2 6 -0.000040546 0.000066674 0.000098851 3 6 -0.000055600 0.000008318 -0.000042706 4 6 -0.000043580 -0.000025337 0.000012498 5 6 0.000020687 0.000002580 0.000015384 6 6 0.000034850 -0.000000155 -0.000012396 7 6 -0.000037969 -0.000006318 -0.000003847 8 6 0.000015175 0.000001870 -0.000020375 9 1 0.000015004 -0.000005041 0.000022247 10 1 -0.000004717 0.000005027 -0.000005004 11 1 -0.000008391 -0.000009190 0.000001157 12 1 -0.000006117 -0.000009490 0.000004270 13 1 0.000014974 0.000030134 0.000010886 14 8 0.000023426 -0.000016995 -0.000043623 15 6 0.000011785 -0.000015150 -0.000094269 16 6 -0.000060413 0.000075996 0.000045848 17 6 -0.000003043 -0.000060247 -0.000002086 18 6 0.000026275 0.000015192 -0.000041476 19 6 -0.000028437 0.000010537 0.000031836 20 6 -0.000003069 -0.000003108 0.000009691 21 1 0.000004821 -0.000013863 -0.000010580 22 1 0.000002089 0.000004016 -0.000009175 23 1 0.000001020 0.000007802 0.000003914 24 1 -0.000000027 0.000006160 0.000004717 25 1 0.000005198 -0.000024623 -0.000009570 26 8 -0.000043775 -0.000066144 0.000122351 27 1 0.000089910 0.000035450 -0.000076782 28 1 -0.000009733 0.000012320 0.000041628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122351 RMS 0.000036466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113353 RMS 0.000023452 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 1 3 2 4 5 6 7 8 9 DE= -2.65D-06 DEPred=-1.87D-06 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 4.11D-02 DXNew= 6.0000D-01 1.2316D-01 Trust test= 1.42D+00 RLast= 4.11D-02 DXMaxT set to 3.57D-01 ITU= 1 1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00172 0.00364 0.00818 0.01293 0.01497 Eigenvalues --- 0.01731 0.02042 0.02069 0.02102 0.02114 Eigenvalues --- 0.02118 0.02128 0.02131 0.02135 0.02140 Eigenvalues --- 0.02142 0.02145 0.02147 0.02149 0.02156 Eigenvalues --- 0.02164 0.02175 0.03745 0.06237 0.06713 Eigenvalues --- 0.08549 0.15778 0.15996 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16031 Eigenvalues --- 0.16107 0.17758 0.19211 0.20484 0.21996 Eigenvalues --- 0.22002 0.22005 0.22026 0.23042 0.23504 Eigenvalues --- 0.24315 0.25023 0.25165 0.27356 0.29543 Eigenvalues --- 0.33626 0.33666 0.35000 0.35167 0.35181 Eigenvalues --- 0.35186 0.35194 0.35220 0.35239 0.35345 Eigenvalues --- 0.35425 0.35565 0.38485 0.41550 0.41887 Eigenvalues --- 0.41932 0.42175 0.44134 0.45353 0.45705 Eigenvalues --- 0.46001 0.46175 0.46293 0.46453 0.46821 Eigenvalues --- 0.50456 0.55404 0.91987 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-8.22932646D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31870 -0.32705 -0.07240 0.06630 0.02826 RFO-DIIS coefs: -0.01380 Iteration 1 RMS(Cart)= 0.00339704 RMS(Int)= 0.00000413 Iteration 2 RMS(Cart)= 0.00000633 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91141 0.00003 -0.00008 0.00013 0.00005 2.91147 R2 2.87713 0.00002 -0.00018 0.00007 -0.00011 2.87702 R3 2.68266 -0.00006 0.00025 -0.00032 -0.00006 2.68259 R4 2.06673 -0.00001 0.00004 -0.00000 0.00003 2.06676 R5 2.80258 -0.00006 0.00001 -0.00023 -0.00023 2.80235 R6 2.31054 -0.00004 -0.00009 0.00001 -0.00008 2.31046 R7 2.64566 -0.00001 0.00003 -0.00009 -0.00006 2.64560 R8 2.64899 -0.00000 -0.00002 -0.00004 -0.00006 2.64894 R9 2.62541 0.00002 0.00003 -0.00001 0.00002 2.62543 R10 2.04270 -0.00000 -0.00000 0.00002 0.00001 2.04271 R11 2.63018 -0.00002 0.00001 -0.00005 -0.00004 2.63014 R12 2.04630 -0.00001 -0.00001 -0.00001 -0.00003 2.04628 R13 2.63481 0.00001 0.00000 0.00001 0.00002 2.63482 R14 2.04726 -0.00001 -0.00000 -0.00002 -0.00003 2.04723 R15 2.61956 -0.00002 0.00002 -0.00006 -0.00004 2.61952 R16 2.04663 -0.00001 -0.00001 -0.00001 -0.00002 2.04660 R17 2.04473 -0.00001 -0.00001 -0.00000 -0.00001 2.04472 R18 2.63453 -0.00005 -0.00002 -0.00011 -0.00013 2.63440 R19 2.64026 0.00002 -0.00004 0.00007 0.00003 2.64029 R20 2.63168 0.00004 0.00003 0.00003 0.00007 2.63175 R21 2.04959 -0.00002 -0.00003 -0.00003 -0.00006 2.04954 R22 2.62865 -0.00003 0.00001 -0.00008 -0.00008 2.62857 R23 2.04745 -0.00000 -0.00001 -0.00001 -0.00002 2.04743 R24 2.63325 0.00002 0.00002 0.00002 0.00003 2.63328 R25 2.04732 -0.00001 -0.00001 -0.00002 -0.00003 2.04729 R26 2.62669 -0.00001 0.00003 -0.00007 -0.00004 2.62665 R27 2.04749 -0.00001 -0.00001 -0.00001 -0.00002 2.04747 R28 2.04892 -0.00001 0.00001 -0.00004 -0.00004 2.04888 R29 1.84152 -0.00011 -0.00004 -0.00015 -0.00019 1.84133 A1 1.95100 0.00011 0.00038 0.00027 0.00064 1.95164 A2 1.89514 -0.00008 -0.00010 -0.00031 -0.00041 1.89473 A3 1.89386 -0.00003 -0.00037 -0.00005 -0.00042 1.89345 A4 1.93866 -0.00004 -0.00021 -0.00027 -0.00048 1.93818 A5 1.89799 0.00000 0.00000 0.00024 0.00025 1.89824 A6 1.88558 0.00003 0.00029 0.00013 0.00041 1.88599 A7 2.11391 -0.00001 -0.00007 -0.00024 -0.00031 2.11361 A8 2.04677 -0.00003 0.00000 0.00015 0.00016 2.04693 A9 2.12248 0.00004 0.00006 0.00009 0.00015 2.12263 A10 2.13764 -0.00001 -0.00004 -0.00013 -0.00017 2.13747 A11 2.06545 0.00003 0.00006 0.00013 0.00019 2.06564 A12 2.07994 -0.00002 -0.00002 0.00000 -0.00002 2.07992 A13 2.09916 0.00002 0.00001 0.00004 0.00004 2.09921 A14 2.10742 0.00001 0.00008 -0.00006 0.00002 2.10744 A15 2.07657 -0.00003 -0.00009 0.00002 -0.00007 2.07651 A16 2.09586 -0.00000 0.00000 -0.00002 -0.00001 2.09585 A17 2.09046 0.00000 0.00002 -0.00003 -0.00000 2.09045 A18 2.09686 0.00000 -0.00003 0.00005 0.00002 2.09688 A19 2.09554 -0.00002 -0.00002 -0.00003 -0.00005 2.09549 A20 2.09346 0.00001 0.00001 0.00004 0.00005 2.09350 A21 2.09419 0.00000 0.00001 -0.00000 0.00001 2.09419 A22 2.09364 0.00001 0.00001 0.00004 0.00005 2.09369 A23 2.09595 -0.00000 -0.00001 0.00001 -0.00000 2.09595 A24 2.09360 -0.00001 -0.00000 -0.00005 -0.00005 2.09354 A25 2.10220 0.00001 0.00002 -0.00003 -0.00001 2.10218 A26 2.07581 0.00002 0.00011 0.00010 0.00021 2.07602 A27 2.10517 -0.00003 -0.00013 -0.00007 -0.00020 2.10498 A28 2.09939 0.00000 0.00003 -0.00002 0.00001 2.09941 A29 2.10536 -0.00000 -0.00006 0.00002 -0.00004 2.10531 A30 2.07778 0.00000 0.00003 -0.00001 0.00003 2.07781 A31 2.10466 -0.00000 -0.00002 -0.00002 -0.00004 2.10462 A32 2.08974 0.00002 0.00001 0.00013 0.00014 2.08988 A33 2.08876 -0.00002 0.00001 -0.00012 -0.00011 2.08865 A34 2.09490 0.00001 0.00001 0.00003 0.00004 2.09493 A35 2.09093 -0.00001 0.00001 -0.00006 -0.00004 2.09088 A36 2.09735 0.00000 -0.00002 0.00003 0.00001 2.09736 A37 2.08957 -0.00001 -0.00001 -0.00000 -0.00001 2.08955 A38 2.09722 0.00000 -0.00000 0.00000 0.00000 2.09722 A39 2.09639 0.00000 0.00001 -0.00000 0.00001 2.09640 A40 2.09700 -0.00000 -0.00000 -0.00002 -0.00002 2.09697 A41 2.09562 -0.00000 0.00000 -0.00001 -0.00001 2.09561 A42 2.09056 0.00001 0.00000 0.00003 0.00004 2.09060 A43 2.10246 0.00000 -0.00001 0.00001 0.00001 2.10247 A44 2.09464 0.00001 0.00006 0.00002 0.00008 2.09472 A45 2.08607 -0.00002 -0.00005 -0.00004 -0.00009 2.08598 A46 1.84128 -0.00003 0.00036 -0.00058 -0.00023 1.84105 D1 1.18595 0.00004 -0.00204 0.00056 -0.00148 1.18446 D2 -1.94950 0.00005 -0.00123 -0.00000 -0.00123 -1.95073 D3 -2.95250 0.00000 -0.00212 0.00017 -0.00195 -2.95445 D4 0.19524 0.00001 -0.00131 -0.00039 -0.00170 0.19355 D5 -0.90705 -0.00002 -0.00204 0.00013 -0.00191 -0.90897 D6 2.24069 -0.00001 -0.00122 -0.00044 -0.00166 2.23903 D7 -2.26257 -0.00004 -0.00007 -0.00037 -0.00045 -2.26302 D8 0.91821 -0.00004 -0.00003 -0.00040 -0.00043 0.91778 D9 1.90082 0.00002 -0.00006 0.00004 -0.00003 1.90079 D10 -1.20159 0.00002 -0.00002 0.00000 -0.00001 -1.20160 D11 -0.17200 -0.00000 -0.00029 -0.00011 -0.00040 -0.17240 D12 3.00878 0.00000 -0.00025 -0.00014 -0.00039 3.00839 D13 -0.18012 -0.00001 0.00411 0.00037 0.00448 -0.17565 D14 1.97205 0.00004 0.00438 0.00031 0.00469 1.97674 D15 -2.23086 0.00004 0.00444 0.00053 0.00497 -2.22589 D16 0.20640 0.00002 0.00607 -0.00052 0.00555 0.21195 D17 -2.95477 0.00002 0.00591 -0.00035 0.00556 -2.94921 D18 -2.94161 0.00001 0.00522 0.00007 0.00529 -2.93632 D19 0.18041 0.00001 0.00505 0.00024 0.00529 0.18570 D20 3.11975 0.00001 -0.00036 0.00047 0.00011 3.11987 D21 -0.01351 0.00002 0.00009 0.00075 0.00084 -0.01267 D22 -0.00211 0.00001 -0.00019 0.00030 0.00011 -0.00200 D23 -3.13537 0.00002 0.00026 0.00057 0.00083 -3.13454 D24 -3.12782 -0.00000 0.00004 -0.00028 -0.00023 -3.12805 D25 0.01774 -0.00000 0.00027 -0.00026 0.00001 0.01775 D26 -0.00514 -0.00000 -0.00012 -0.00011 -0.00023 -0.00537 D27 3.14042 -0.00000 0.00011 -0.00010 0.00001 3.14043 D28 0.00675 -0.00000 0.00033 -0.00020 0.00012 0.00687 D29 -3.13434 -0.00000 0.00027 -0.00015 0.00012 -3.13422 D30 3.14016 -0.00001 -0.00012 -0.00048 -0.00059 3.13957 D31 -0.00093 -0.00001 -0.00017 -0.00042 -0.00060 -0.00153 D32 -0.00418 -0.00000 -0.00016 -0.00008 -0.00023 -0.00442 D33 3.13813 -0.00000 -0.00017 0.00000 -0.00017 3.13797 D34 3.13690 -0.00000 -0.00010 -0.00013 -0.00023 3.13668 D35 -0.00397 -0.00000 -0.00011 -0.00005 -0.00016 -0.00413 D36 -0.00304 0.00001 -0.00015 0.00026 0.00011 -0.00294 D37 3.13959 0.00001 -0.00014 0.00022 0.00008 3.13967 D38 3.13783 0.00000 -0.00014 0.00018 0.00004 3.13787 D39 -0.00273 0.00000 -0.00012 0.00014 0.00002 -0.00271 D40 0.00772 -0.00000 0.00029 -0.00016 0.00012 0.00784 D41 -3.13791 -0.00000 0.00006 -0.00018 -0.00012 -3.13803 D42 -3.13491 -0.00000 0.00027 -0.00012 0.00015 -3.13476 D43 0.00264 -0.00000 0.00004 -0.00014 -0.00009 0.00255 D44 -3.10567 0.00000 0.00001 -0.00003 -0.00002 -3.10569 D45 0.02785 0.00000 -0.00006 0.00002 -0.00004 0.02781 D46 -0.00265 -0.00000 -0.00004 0.00000 -0.00004 -0.00269 D47 3.13087 -0.00000 -0.00011 0.00005 -0.00006 3.13082 D48 3.10557 -0.00000 0.00004 -0.00004 -0.00000 3.10557 D49 -0.02972 -0.00000 0.00011 0.00001 0.00012 -0.02960 D50 0.00269 0.00000 0.00008 -0.00007 0.00001 0.00270 D51 -3.13261 0.00000 0.00015 -0.00002 0.00014 -3.13247 D52 -0.00011 0.00000 -0.00005 0.00012 0.00007 -0.00004 D53 3.13713 0.00000 -0.00001 0.00008 0.00007 3.13720 D54 -3.13363 0.00000 0.00002 0.00007 0.00008 -3.13355 D55 0.00361 0.00000 0.00006 0.00003 0.00009 0.00369 D56 0.00285 -0.00000 0.00011 -0.00017 -0.00006 0.00278 D57 -3.14097 0.00000 0.00004 0.00005 0.00009 -3.14088 D58 -3.13438 -0.00000 0.00006 -0.00013 -0.00007 -3.13444 D59 0.00500 0.00000 -0.00001 0.00009 0.00008 0.00508 D60 -0.00281 0.00000 -0.00007 0.00011 0.00004 -0.00277 D61 3.14089 -0.00000 -0.00009 0.00007 -0.00002 3.14087 D62 3.14100 -0.00000 0.00000 -0.00012 -0.00011 3.14089 D63 0.00151 -0.00000 -0.00002 -0.00015 -0.00017 0.00135 D64 0.00002 -0.00000 -0.00003 0.00002 -0.00001 0.00001 D65 3.13535 -0.00000 -0.00010 -0.00004 -0.00013 3.13522 D66 3.13952 0.00000 -0.00001 0.00005 0.00004 3.13956 D67 -0.00834 -0.00000 -0.00008 -0.00000 -0.00008 -0.00842 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.017827 0.001800 NO RMS Displacement 0.003397 0.001200 NO Predicted change in Energy=-4.076916D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021344 0.015621 -0.025227 2 6 0 -0.007166 0.089439 1.513423 3 6 0 1.244822 0.034441 2.306277 4 6 0 2.510573 0.163660 1.722200 5 6 0 3.653088 0.130946 2.512001 6 6 0 3.544595 -0.038965 3.889136 7 6 0 2.288541 -0.171449 4.479744 8 6 0 1.146710 -0.130381 3.694849 9 1 0 0.166603 -0.228812 4.142588 10 1 0 2.203707 -0.305469 5.551083 11 1 0 4.437110 -0.067527 4.502527 12 1 0 4.627685 0.238531 2.052509 13 1 0 2.615528 0.298404 0.654823 14 8 0 -1.101576 0.187835 2.049557 15 6 0 0.467050 -1.354229 -0.517897 16 6 0 1.479644 -1.463816 -1.469766 17 6 0 1.862934 -2.711187 -1.956242 18 6 0 1.234366 -3.862275 -1.492856 19 6 0 0.219064 -3.760692 -0.543849 20 6 0 -0.161863 -2.514691 -0.059733 21 1 0 -0.957115 -2.447030 0.674114 22 1 0 -0.274806 -4.653588 -0.179509 23 1 0 1.531296 -4.833767 -1.869349 24 1 0 2.648662 -2.781240 -2.698934 25 1 0 1.968520 -0.569536 -1.840648 26 8 0 -1.270438 0.338898 -0.517119 27 1 0 -1.849941 0.357151 0.266002 28 1 0 0.723271 0.768143 -0.395569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540683 0.000000 3 C 2.633089 1.482941 0.000000 4 C 3.044943 2.527470 1.399989 0.000000 5 C 4.431748 3.794251 2.418963 1.389316 0.000000 6 C 5.266736 4.274986 2.792810 2.409537 1.391811 7 C 5.046775 3.759972 2.419856 2.786691 2.413595 8 C 3.889309 2.477573 1.401758 2.416180 2.783766 9 H 4.177503 2.654051 2.145670 3.392124 3.865724 10 H 5.996752 4.620239 3.400554 3.869702 3.395170 11 H 6.325065 5.358261 3.876160 3.390459 2.148551 12 H 5.058167 4.668478 3.398502 2.144032 1.082842 13 H 2.696707 2.767559 2.162363 1.080956 2.133937 14 O 2.365446 1.222642 2.365379 3.627033 4.777439 15 C 1.522454 2.536793 3.241804 3.390871 4.640784 16 C 2.530231 3.677312 4.069203 3.728289 4.808492 17 C 3.815201 4.835221 5.107798 4.713291 5.589953 18 C 4.320120 5.118121 5.442234 5.307866 6.151009 19 C 3.816884 4.371163 4.855763 5.078044 6.022922 20 C 2.537170 3.046350 3.751644 4.182196 5.307265 21 H 2.740641 2.835581 3.697321 4.465316 5.592653 22 H 4.681135 5.043210 5.519603 5.880536 6.750137 23 H 5.403453 6.168304 6.420075 6.231571 6.953172 24 H 4.676959 5.747885 5.911934 5.313937 6.053392 25 H 2.725740 3.948085 4.252707 3.677674 4.719534 26 O 1.419566 2.404410 3.793519 4.397875 5.784456 27 H 1.924360 2.241327 3.720809 4.601307 5.948026 28 H 1.093684 2.153701 2.847860 2.836335 4.176580 6 7 8 9 10 6 C 0.000000 7 C 1.394289 0.000000 8 C 2.407479 1.386191 0.000000 9 H 3.392803 2.149323 1.082021 0.000000 10 H 2.151992 1.083017 2.143246 2.477807 0.000000 11 H 1.083350 2.151201 3.388661 4.288682 2.478744 12 H 2.150183 3.395754 3.866596 4.948545 4.290876 13 H 3.381976 3.867519 3.403387 4.294147 4.950517 14 O 5.002239 4.186620 2.804111 2.482469 4.840344 15 C 5.533818 5.449148 4.439254 4.803848 6.399093 16 C 5.917098 6.141758 5.344356 5.894729 7.152507 17 C 6.643583 6.932051 6.253668 6.799666 7.890724 18 C 6.994333 7.099678 6.391166 6.789728 7.950319 19 C 6.675460 6.511673 5.657407 5.868528 7.281866 20 C 5.954882 5.665873 4.636182 4.795063 6.477487 21 H 6.033286 5.495032 4.349458 4.267733 6.193699 22 H 7.241301 6.954779 6.122970 6.201130 7.608472 23 H 7.759101 7.913382 7.295892 7.694893 8.718969 24 H 7.192040 7.646837 7.082611 7.712453 8.624976 25 H 5.966234 6.340997 5.613373 6.257964 7.400184 26 O 6.537768 6.155926 4.878883 4.909201 7.021963 27 H 6.510378 5.929762 4.579803 4.408823 6.693520 28 H 5.193264 5.205918 4.209295 4.679602 6.221495 11 12 13 14 15 11 H 0.000000 12 H 2.476404 0.000000 13 H 4.272808 2.450691 0.000000 14 O 6.062946 5.729486 3.971696 0.000000 15 C 6.528525 5.143419 2.953376 3.380882 0.000000 16 C 6.809149 5.021411 2.984884 4.666506 1.394063 17 C 7.438482 5.693397 4.054836 5.765333 2.420468 18 C 7.784748 6.395376 4.881740 5.865893 2.798145 19 C 7.543029 6.493905 4.863756 4.905172 2.419346 20 C 6.924838 5.914522 4.017213 3.554688 1.397182 21 H 7.029683 6.348402 4.505726 2.975773 2.154844 22 H 8.071900 7.276617 5.794167 5.393668 3.398622 23 H 8.471222 7.120169 5.821184 6.892483 3.881524 24 H 7.900875 5.967559 4.553350 6.740019 3.398929 25 H 6.825088 4.783389 2.720168 5.013262 2.149378 26 O 7.611710 6.434355 4.059042 2.576657 2.426014 27 H 7.593122 6.720515 4.482750 1.941594 2.985258 28 H 6.203409 4.638753 2.214637 3.105715 2.141280 16 17 18 19 20 16 C 0.000000 17 C 1.392661 0.000000 18 C 2.411078 1.390981 0.000000 19 C 2.778853 2.408033 1.393474 0.000000 20 C 2.405635 2.781216 2.412319 1.389962 0.000000 21 H 3.391273 3.865389 3.391352 2.143022 1.084221 22 H 3.862319 3.391111 2.151431 1.083473 2.145224 23 H 3.393951 2.150088 1.083379 2.151834 3.394055 24 H 2.147804 1.083452 2.150231 3.392147 3.864646 25 H 1.084569 2.147366 3.391470 3.863387 3.390254 26 O 3.423488 4.603490 4.987581 4.361878 3.095337 27 H 4.173122 5.304574 5.514534 4.679025 3.347116 28 H 2.589912 3.979984 4.786025 4.559229 3.416614 21 22 23 24 25 21 H 0.000000 22 H 2.462340 0.000000 23 H 4.284613 2.479925 0.000000 24 H 4.948816 4.289505 2.479835 0.000000 25 H 4.290496 4.946855 4.286683 2.467972 0.000000 26 O 3.046081 5.101979 6.036117 5.463967 3.614946 27 H 2.971048 5.271341 6.552718 6.235205 4.458404 28 H 3.782230 5.517066 5.848618 4.648736 2.329868 26 27 28 26 O 0.000000 27 H 0.974389 0.000000 28 H 2.043013 2.688496 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 -0.686908 1.279409 -0.877251 2 6 0 0.620586 1.424172 -0.075248 3 6 0 1.630674 0.338627 -0.054509 4 6 0 1.583565 -0.748714 -0.935098 5 6 0 2.568666 -1.727482 -0.892810 6 6 0 3.604297 -1.635464 0.032469 7 6 0 3.658235 -0.557841 0.915565 8 6 0 2.681311 0.424513 0.869456 9 1 0 2.714774 1.266986 1.547607 10 1 0 4.462917 -0.486737 1.636922 11 1 0 4.369454 -2.401670 0.065785 12 1 0 2.528019 -2.561453 -1.582293 13 1 0 0.788550 -0.836995 -1.662163 14 8 0 0.784963 2.464601 0.545510 15 6 0 -1.600794 0.216793 -0.282672 16 6 0 -2.141206 -0.779740 -1.094022 17 6 0 -3.011678 -1.729548 -0.565207 18 6 0 -3.349377 -1.689825 0.783573 19 6 0 -2.815883 -0.694819 1.600346 20 6 0 -1.947305 0.252134 1.070398 21 1 0 -1.542870 1.025382 1.713870 22 1 0 -3.075645 -0.658190 2.651582 23 1 0 -4.025813 -2.428034 1.197327 24 1 0 -3.427449 -2.496012 -1.208276 25 1 0 -1.887747 -0.811679 -2.148076 26 8 0 -1.333452 2.542495 -0.919211 27 1 0 -0.846290 3.105119 -0.290274 28 1 0 -0.435075 0.993216 -1.902346 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8144606 0.3798974 0.3135411 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 1011.0176109931 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= 1.51D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/630952/Gau-19897.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000527 0.000051 -0.000055 Ang= -0.06 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= 14061675. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 160. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 185 160. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 160. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2135 1380. Error on total polarization charges = 0.01775 SCF Done: E(RB3LYP) = -691.375393455 A.U. after 9 cycles NFock= 9 Conv=0.90D-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 -0.000012010 -0.000008107 -0.000034098 2 6 0.000032932 0.000005637 0.000054888 3 6 -0.000033389 0.000011849 -0.000018506 4 6 -0.000005569 -0.000014023 -0.000002762 5 6 0.000012516 -0.000001010 0.000010273 6 6 0.000014101 0.000001918 -0.000004927 7 6 -0.000014033 -0.000008608 0.000004192 8 6 0.000004687 0.000000758 0.000003770 9 1 -0.000000628 -0.000002540 0.000006960 10 1 -0.000002707 0.000001147 0.000004068 11 1 -0.000001395 -0.000007708 0.000005150 12 1 0.000001351 -0.000005643 -0.000000144 13 1 0.000002793 0.000008476 0.000002217 14 8 -0.000006703 -0.000003762 -0.000009644 15 6 0.000023929 0.000007495 -0.000023804 16 6 -0.000025298 0.000036429 0.000023849 17 6 -0.000001720 -0.000037146 -0.000008406 18 6 0.000025031 0.000008771 -0.000021432 19 6 -0.000018722 0.000013677 0.000015797 20 6 -0.000005938 -0.000010010 0.000000158 21 1 -0.000001186 0.000000601 0.000001550 22 1 -0.000001848 -0.000000120 -0.000003748 23 1 -0.000000514 -0.000001158 -0.000002536 24 1 0.000003984 0.000004319 -0.000002020 25 1 0.000010437 -0.000002241 -0.000002579 26 8 0.000004789 -0.000009261 -0.000004053 27 1 -0.000007950 0.000011683 -0.000004454 28 1 0.000003061 -0.000001423 0.000010243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054888 RMS 0.000014019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040902 RMS 0.000007324 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 1 3 2 4 5 6 7 8 9 10 DE= -3.74D-07 DEPred=-4.08D-07 R= 9.16D-01 Trust test= 9.16D-01 RLast= 1.44D-02 DXMaxT set to 3.57D-01 ITU= 0 1 1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00178 0.00358 0.00841 0.01274 0.01456 Eigenvalues --- 0.01751 0.01998 0.02069 0.02093 0.02111 Eigenvalues --- 0.02118 0.02125 0.02131 0.02134 0.02139 Eigenvalues --- 0.02142 0.02145 0.02147 0.02148 0.02155 Eigenvalues --- 0.02156 0.02170 0.03765 0.06277 0.06837 Eigenvalues --- 0.08551 0.15636 0.15936 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16004 Eigenvalues --- 0.16100 0.17926 0.19030 0.20463 0.21989 Eigenvalues --- 0.22003 0.22007 0.22020 0.23068 0.23514 Eigenvalues --- 0.24015 0.25043 0.25182 0.26699 0.29547 Eigenvalues --- 0.33434 0.33723 0.35005 0.35170 0.35181 Eigenvalues --- 0.35187 0.35194 0.35220 0.35239 0.35357 Eigenvalues --- 0.35433 0.35606 0.38928 0.41570 0.41897 Eigenvalues --- 0.41921 0.42227 0.44653 0.45375 0.45596 Eigenvalues --- 0.45918 0.46115 0.46300 0.46316 0.46816 Eigenvalues --- 0.50958 0.54490 0.92121 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-4.98578349D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.24855 -0.18237 -0.18240 0.10335 -0.02723 RFO-DIIS coefs: -0.00067 0.04076 Iteration 1 RMS(Cart)= 0.00039786 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91147 0.00004 0.00023 -0.00006 0.00017 2.91164 R2 2.87702 -0.00000 0.00004 -0.00003 0.00000 2.87702 R3 2.68259 0.00001 -0.00002 0.00000 -0.00002 2.68258 R4 2.06676 -0.00000 -0.00005 0.00004 -0.00001 2.06675 R5 2.80235 -0.00001 -0.00015 0.00008 -0.00007 2.80228 R6 2.31046 0.00000 -0.00001 0.00001 -0.00000 2.31046 R7 2.64560 0.00001 -0.00004 0.00006 0.00002 2.64561 R8 2.64894 0.00001 -0.00001 0.00003 0.00003 2.64897 R9 2.62543 0.00001 -0.00001 0.00005 0.00004 2.62546 R10 2.04271 0.00000 -0.00001 0.00001 0.00000 2.04271 R11 2.63014 -0.00000 -0.00003 0.00002 -0.00001 2.63013 R12 2.04628 0.00000 -0.00003 0.00003 0.00000 2.04628 R13 2.63482 0.00001 -0.00000 0.00004 0.00004 2.63486 R14 2.04723 0.00000 -0.00003 0.00003 0.00000 2.04724 R15 2.61952 0.00000 -0.00005 0.00005 -0.00000 2.61952 R16 2.04660 0.00000 -0.00003 0.00003 0.00001 2.04661 R17 2.04472 0.00000 -0.00003 0.00004 0.00001 2.04473 R18 2.63440 -0.00001 -0.00008 0.00003 -0.00005 2.63435 R19 2.64029 0.00001 0.00001 0.00002 0.00003 2.64032 R20 2.63175 0.00003 0.00002 0.00006 0.00008 2.63183 R21 2.04954 0.00000 -0.00005 0.00005 0.00000 2.04954 R22 2.62857 -0.00001 -0.00005 0.00001 -0.00004 2.62853 R23 2.04743 0.00000 -0.00002 0.00003 0.00001 2.04744 R24 2.63328 0.00002 0.00000 0.00006 0.00007 2.63335 R25 2.04729 0.00000 -0.00003 0.00003 0.00001 2.04730 R26 2.62665 -0.00001 -0.00003 0.00001 -0.00002 2.62662 R27 2.04747 0.00000 -0.00003 0.00003 0.00000 2.04747 R28 2.04888 0.00000 -0.00004 0.00004 0.00000 2.04889 R29 1.84133 0.00000 -0.00010 0.00009 -0.00001 1.84132 A1 1.95164 0.00001 0.00008 0.00008 0.00016 1.95180 A2 1.89473 0.00001 0.00013 -0.00008 0.00005 1.89478 A3 1.89345 -0.00001 -0.00011 -0.00003 -0.00014 1.89330 A4 1.93818 -0.00001 -0.00013 0.00006 -0.00006 1.93812 A5 1.89824 -0.00000 -0.00004 0.00001 -0.00003 1.89821 A6 1.88599 0.00000 0.00008 -0.00005 0.00003 1.88602 A7 2.11361 -0.00000 -0.00005 0.00003 -0.00002 2.11359 A8 2.04693 -0.00001 0.00006 -0.00013 -0.00007 2.04686 A9 2.12263 0.00001 -0.00002 0.00010 0.00009 2.12272 A10 2.13747 -0.00000 -0.00009 0.00007 -0.00003 2.13744 A11 2.06564 0.00002 0.00011 -0.00003 0.00008 2.06572 A12 2.07992 -0.00001 -0.00002 -0.00004 -0.00005 2.07987 A13 2.09921 0.00001 0.00002 0.00003 0.00005 2.09925 A14 2.10744 -0.00000 0.00003 -0.00004 -0.00001 2.10743 A15 2.07651 -0.00001 -0.00005 0.00001 -0.00004 2.07647 A16 2.09585 -0.00000 -0.00000 -0.00001 -0.00001 2.09584 A17 2.09045 -0.00000 0.00000 -0.00001 -0.00001 2.09044 A18 2.09688 0.00000 0.00000 0.00002 0.00002 2.09690 A19 2.09549 -0.00000 -0.00002 -0.00001 -0.00002 2.09547 A20 2.09350 0.00000 0.00002 0.00002 0.00003 2.09354 A21 2.09419 -0.00000 -0.00000 -0.00001 -0.00001 2.09418 A22 2.09369 0.00000 0.00002 0.00001 0.00003 2.09372 A23 2.09595 -0.00000 -0.00000 -0.00001 -0.00001 2.09594 A24 2.09354 -0.00000 -0.00001 -0.00000 -0.00002 2.09353 A25 2.10218 0.00000 0.00000 0.00001 0.00001 2.10219 A26 2.07602 0.00001 0.00009 -0.00003 0.00006 2.07608 A27 2.10498 -0.00001 -0.00009 0.00002 -0.00007 2.10491 A28 2.09941 0.00000 0.00001 0.00000 0.00001 2.09942 A29 2.10531 -0.00000 -0.00003 -0.00000 -0.00003 2.10529 A30 2.07781 0.00000 0.00001 -0.00000 0.00001 2.07783 A31 2.10462 -0.00000 -0.00002 0.00001 -0.00001 2.10462 A32 2.08988 0.00001 0.00008 0.00000 0.00009 2.08997 A33 2.08865 -0.00001 -0.00006 -0.00002 -0.00008 2.08857 A34 2.09493 -0.00000 0.00002 -0.00002 0.00001 2.09494 A35 2.09088 -0.00000 -0.00002 -0.00001 -0.00003 2.09085 A36 2.09736 0.00000 0.00000 0.00003 0.00003 2.09739 A37 2.08955 -0.00000 -0.00001 -0.00000 -0.00002 2.08954 A38 2.09722 0.00000 0.00000 0.00001 0.00002 2.09724 A39 2.09640 0.00000 0.00001 -0.00001 -0.00000 2.09640 A40 2.09697 0.00000 -0.00001 0.00002 0.00001 2.09698 A41 2.09561 -0.00000 -0.00001 -0.00000 -0.00002 2.09559 A42 2.09060 -0.00000 0.00002 -0.00002 0.00001 2.09061 A43 2.10247 -0.00000 0.00000 -0.00001 -0.00001 2.10246 A44 2.09472 0.00000 0.00005 -0.00004 0.00001 2.09473 A45 2.08598 -0.00000 -0.00005 0.00005 -0.00000 2.08598 A46 1.84105 0.00002 0.00003 0.00009 0.00012 1.84116 D1 1.18446 -0.00000 -0.00008 0.00002 -0.00005 1.18441 D2 -1.95073 -0.00000 -0.00003 -0.00007 -0.00010 -1.95082 D3 -2.95445 -0.00000 -0.00009 0.00010 0.00000 -2.95444 D4 0.19355 -0.00000 -0.00005 0.00001 -0.00004 0.19351 D5 -0.90897 0.00000 0.00001 -0.00002 -0.00002 -0.90898 D6 2.23903 0.00000 0.00006 -0.00011 -0.00006 2.23897 D7 -2.26302 0.00001 -0.00014 -0.00008 -0.00022 -2.26324 D8 0.91778 0.00001 -0.00010 0.00001 -0.00009 0.91769 D9 1.90079 -0.00001 -0.00027 -0.00008 -0.00035 1.90045 D10 -1.20160 -0.00001 -0.00023 0.00001 -0.00022 -1.20182 D11 -0.17240 -0.00000 -0.00026 -0.00006 -0.00032 -0.17273 D12 3.00839 -0.00000 -0.00022 0.00003 -0.00019 3.00820 D13 -0.17565 -0.00000 0.00035 0.00008 0.00043 -0.17521 D14 1.97674 0.00001 0.00045 0.00017 0.00062 1.97736 D15 -2.22589 0.00000 0.00037 0.00019 0.00056 -2.22533 D16 0.21195 -0.00000 -0.00023 -0.00021 -0.00043 0.21152 D17 -2.94921 -0.00000 -0.00011 -0.00008 -0.00019 -2.94940 D18 -2.93632 -0.00001 -0.00028 -0.00011 -0.00039 -2.93671 D19 0.18570 -0.00000 -0.00016 0.00002 -0.00015 0.18556 D20 3.11987 0.00001 0.00023 0.00013 0.00036 3.12022 D21 -0.01267 0.00001 0.00040 0.00008 0.00048 -0.01219 D22 -0.00200 0.00000 0.00011 -0.00000 0.00011 -0.00190 D23 -3.13454 0.00000 0.00029 -0.00005 0.00023 -3.13431 D24 -3.12805 -0.00000 -0.00016 -0.00011 -0.00026 -3.12832 D25 0.01775 -0.00000 -0.00011 -0.00012 -0.00023 0.01752 D26 -0.00537 -0.00000 -0.00005 0.00002 -0.00003 -0.00539 D27 3.14043 0.00000 0.00000 0.00000 0.00001 3.14044 D28 0.00687 -0.00000 -0.00007 -0.00002 -0.00008 0.00679 D29 -3.13422 -0.00000 -0.00008 -0.00005 -0.00012 -3.13434 D30 3.13957 -0.00000 -0.00024 0.00003 -0.00021 3.13936 D31 -0.00153 -0.00000 -0.00025 0.00000 -0.00025 -0.00177 D32 -0.00442 -0.00000 -0.00004 0.00002 -0.00002 -0.00444 D33 3.13797 -0.00000 -0.00001 -0.00005 -0.00006 3.13790 D34 3.13668 0.00000 -0.00003 0.00005 0.00002 3.13670 D35 -0.00413 -0.00000 0.00000 -0.00002 -0.00002 -0.00415 D36 -0.00294 0.00000 0.00011 -0.00001 0.00010 -0.00284 D37 3.13967 0.00000 0.00010 0.00003 0.00012 3.13979 D38 3.13787 0.00000 0.00007 0.00007 0.00014 3.13801 D39 -0.00271 0.00000 0.00006 0.00010 0.00016 -0.00255 D40 0.00784 -0.00000 -0.00006 -0.00002 -0.00008 0.00776 D41 -3.13803 -0.00000 -0.00011 0.00000 -0.00011 -3.13814 D42 -3.13476 -0.00000 -0.00005 -0.00005 -0.00010 -3.13486 D43 0.00255 -0.00000 -0.00010 -0.00003 -0.00013 0.00242 D44 -3.10569 0.00000 0.00004 0.00012 0.00016 -3.10553 D45 0.02781 0.00000 -0.00007 0.00026 0.00019 0.02800 D46 -0.00269 0.00000 0.00000 0.00003 0.00003 -0.00265 D47 3.13082 0.00000 -0.00011 0.00017 0.00006 3.13088 D48 3.10557 -0.00000 -0.00005 -0.00008 -0.00013 3.10544 D49 -0.02960 -0.00000 0.00004 -0.00020 -0.00016 -0.02976 D50 0.00270 -0.00000 -0.00001 0.00001 -0.00000 0.00269 D51 -3.13247 -0.00000 0.00008 -0.00011 -0.00003 -3.13250 D52 -0.00004 -0.00000 -0.00001 -0.00003 -0.00004 -0.00008 D53 3.13720 -0.00000 0.00001 -0.00000 0.00001 3.13721 D54 -3.13355 -0.00000 0.00010 -0.00017 -0.00007 -3.13362 D55 0.00369 -0.00000 0.00012 -0.00014 -0.00002 0.00367 D56 0.00278 0.00000 0.00003 -0.00002 0.00002 0.00280 D57 -3.14088 0.00000 0.00007 -0.00004 0.00002 -3.14085 D58 -3.13444 -0.00000 0.00001 -0.00004 -0.00003 -3.13448 D59 0.00508 -0.00000 0.00004 -0.00007 -0.00003 0.00505 D60 -0.00277 0.00000 -0.00005 0.00006 0.00001 -0.00276 D61 3.14087 -0.00000 -0.00006 0.00005 -0.00002 3.14086 D62 3.14089 0.00000 -0.00008 0.00008 0.00000 3.14089 D63 0.00135 -0.00000 -0.00010 0.00007 -0.00002 0.00132 D64 0.00001 -0.00000 0.00004 -0.00005 -0.00002 -0.00000 D65 3.13522 0.00000 -0.00006 0.00007 0.00001 3.13523 D66 3.13956 0.00000 0.00005 -0.00004 0.00001 3.13957 D67 -0.00842 0.00000 -0.00004 0.00008 0.00003 -0.00838 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001915 0.001800 NO RMS Displacement 0.000398 0.001200 YES Predicted change in Energy=-2.271511D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021301 0.015490 -0.025142 2 6 0 -0.007288 0.089477 1.513589 3 6 0 1.244649 0.034639 2.306461 4 6 0 2.510421 0.163369 1.722299 5 6 0 3.653018 0.130421 2.512006 6 6 0 3.544584 -0.039143 3.889181 7 6 0 2.288503 -0.171017 4.479910 8 6 0 1.146620 -0.129808 3.695099 9 1 0 0.166550 -0.227878 4.143009 10 1 0 2.203696 -0.304654 5.551302 11 1 0 4.437126 -0.067952 4.502524 12 1 0 4.627607 0.237517 2.052377 13 1 0 2.615351 0.298033 0.654909 14 8 0 -1.101762 0.187907 2.049586 15 6 0 0.467163 -1.354291 -0.517869 16 6 0 1.479568 -1.463725 -1.469919 17 6 0 1.862857 -2.711070 -1.956584 18 6 0 1.234495 -3.862225 -1.493152 19 6 0 0.219358 -3.760770 -0.543904 20 6 0 -0.161577 -2.514843 -0.059641 21 1 0 -0.956678 -2.447300 0.674384 22 1 0 -0.274368 -4.653734 -0.179532 23 1 0 1.531425 -4.833676 -1.869759 24 1 0 2.648463 -2.780980 -2.699424 25 1 0 1.968390 -0.569432 -1.840848 26 8 0 -1.270444 0.338630 -0.517196 27 1 0 -1.850031 0.357366 0.265846 28 1 0 0.723214 0.768066 -0.395382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540774 0.000000 3 C 2.633120 1.482903 0.000000 4 C 3.044854 2.527425 1.399998 0.000000 5 C 4.431669 3.794252 2.419021 1.389335 0.000000 6 C 5.266729 4.275018 2.792874 2.409540 1.391805 7 C 5.046829 3.759997 2.419877 2.786662 2.413589 8 C 3.889428 2.477615 1.401773 2.416164 2.783785 9 H 4.177775 2.654201 2.145721 3.392144 3.865747 10 H 5.996838 4.620272 3.400571 3.869676 3.395165 11 H 6.325048 5.358295 3.876225 3.390480 2.148567 12 H 5.058007 4.668453 3.398547 2.144044 1.082845 13 H 2.696552 2.767501 2.162366 1.080956 2.133929 14 O 2.365480 1.222642 2.365401 3.627062 4.777558 15 C 1.522456 2.537004 3.241983 3.390655 4.640493 16 C 2.530217 3.677567 4.069561 3.728316 4.808420 17 C 3.815222 4.835556 5.108293 4.713376 5.589905 18 C 4.320134 5.118443 5.442675 5.307779 6.150753 19 C 3.816868 4.371390 4.856021 5.077747 6.022456 20 C 2.537167 3.046529 3.751769 4.181830 5.306781 21 H 2.740641 2.835638 3.697234 4.464806 5.592030 22 H 4.681123 5.043416 5.519821 5.880178 6.749584 23 H 5.403470 6.168639 6.420557 6.231514 6.952932 24 H 4.676966 5.748219 5.912470 5.314121 6.053461 25 H 2.725816 3.948380 4.253102 3.677881 4.719650 26 O 1.419558 2.404523 3.793567 4.397840 5.784453 27 H 1.924432 2.241501 3.720928 4.601350 5.948132 28 H 1.093677 2.153668 2.847766 2.836254 4.176511 6 7 8 9 10 6 C 0.000000 7 C 1.394307 0.000000 8 C 2.407514 1.386191 0.000000 9 H 3.392811 2.149283 1.082025 0.000000 10 H 2.152005 1.083020 2.143238 2.477730 0.000000 11 H 1.083351 2.151212 3.388686 4.288664 2.478744 12 H 2.150192 3.395766 3.866618 4.948571 4.290894 13 H 3.381964 3.867489 3.403377 4.294188 4.950491 14 O 5.002419 4.186789 2.804261 2.482723 4.840525 15 C 5.533735 5.449331 4.439608 4.804472 6.399384 16 C 5.917236 6.142144 5.344866 5.895446 7.152996 17 C 6.643822 6.932640 6.254393 6.800642 7.891474 18 C 6.994425 7.100241 6.391917 6.790824 7.951100 19 C 6.675319 6.512020 5.657990 5.869520 7.282436 20 C 5.954656 5.666034 4.636577 4.795846 6.477819 21 H 6.032869 5.494970 4.349638 4.268353 6.193805 22 H 7.241083 6.955104 6.123551 6.202175 7.609058 23 H 7.759236 7.914029 7.296717 7.696079 8.719870 24 H 7.192387 7.647504 7.083373 7.713437 8.625804 25 H 5.966475 6.341387 5.613847 6.258580 7.400632 26 O 6.537842 6.156048 4.879044 4.909521 7.022118 27 H 6.510580 5.930007 4.580069 4.409252 6.693804 28 H 5.193188 5.205813 4.209215 4.679613 6.221383 11 12 13 14 15 11 H 0.000000 12 H 2.476452 0.000000 13 H 4.272815 2.450664 0.000000 14 O 6.063138 5.729584 3.971672 0.000000 15 C 6.528370 5.142889 2.953014 3.381083 0.000000 16 C 6.809214 5.021049 2.984742 4.666698 1.394037 17 C 7.438616 5.692959 4.054731 5.765625 2.420477 18 C 7.784696 6.394675 4.881463 5.866230 2.798161 19 C 7.542739 6.493045 4.863314 4.905466 2.419344 20 C 6.924500 5.913746 4.016738 3.554946 1.397200 21 H 7.029159 6.347547 4.505178 2.975995 2.154869 22 H 8.071507 7.275653 5.793684 5.393982 3.398627 23 H 8.471199 7.119444 5.820934 6.892839 3.881543 24 H 7.901133 5.967240 4.553347 6.740295 3.398926 25 H 6.825284 4.783284 2.720268 5.013468 2.149409 26 O 7.611784 6.434278 4.058927 2.576731 2.425956 27 H 7.593331 6.720554 4.482692 1.941739 2.985526 28 H 6.203350 4.638673 2.214548 3.105638 2.141253 16 17 18 19 20 16 C 0.000000 17 C 1.392703 0.000000 18 C 2.411100 1.390958 0.000000 19 C 2.778858 2.408033 1.393509 0.000000 20 C 2.405637 2.781228 2.412345 1.389949 0.000000 21 H 3.391276 3.865403 3.391381 2.143010 1.084224 22 H 3.862324 3.391104 2.151454 1.083475 2.145216 23 H 3.393984 2.150079 1.083382 2.151868 3.394079 24 H 2.147827 1.083456 2.150230 3.392169 3.864662 25 H 1.084571 2.147358 3.391456 3.863394 3.390292 26 O 3.423264 4.603269 4.987423 4.361801 3.095359 27 H 4.173186 5.304718 5.514827 4.679435 3.347596 28 H 2.589902 3.980015 4.786031 4.559198 3.416587 21 22 23 24 25 21 H 0.000000 22 H 2.462331 0.000000 23 H 4.284636 2.479946 0.000000 24 H 4.948835 4.289523 2.479855 0.000000 25 H 4.290548 4.946863 4.286671 2.467914 0.000000 26 O 3.046263 5.101949 6.035946 5.463691 3.614786 27 H 2.971722 5.271831 6.553012 6.235262 4.458413 28 H 3.782197 5.517035 5.848632 4.648755 2.329964 26 27 28 26 O 0.000000 27 H 0.974385 0.000000 28 H 2.043019 2.688398 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 -0.686844 1.279431 -0.877087 2 6 0 0.620831 1.424240 -0.075213 3 6 0 1.630897 0.338726 -0.054607 4 6 0 1.583346 -0.748877 -0.934865 5 6 0 2.568198 -1.727920 -0.892524 6 6 0 3.604103 -1.635870 0.032435 7 6 0 3.658564 -0.557922 0.915132 8 6 0 2.681846 0.424636 0.869023 9 1 0 2.715745 1.267261 1.546969 10 1 0 4.463524 -0.486722 1.636174 11 1 0 4.369045 -2.402287 0.065869 12 1 0 2.527092 -2.562127 -1.581698 13 1 0 0.788226 -0.837112 -1.661821 14 8 0 0.785220 2.464729 0.545443 15 6 0 -1.600761 0.216798 -0.282580 16 6 0 -2.141446 -0.779469 -1.094031 17 6 0 -3.012120 -1.729188 -0.565276 18 6 0 -3.349670 -1.689625 0.783523 19 6 0 -2.815850 -0.694847 1.600420 20 6 0 -1.947130 0.252001 1.070548 21 1 0 -1.542450 1.025042 1.714117 22 1 0 -3.075511 -0.658336 2.651686 23 1 0 -4.026226 -2.427753 1.197232 24 1 0 -3.428090 -2.495456 -1.208454 25 1 0 -1.888099 -0.811394 -2.148114 26 8 0 -1.333465 2.542470 -0.919028 27 1 0 -0.846082 3.105355 -0.290502 28 1 0 -0.434989 0.993243 -1.902170 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8144782 0.3798824 0.3135181 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 1011.0055300205 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= 1.51D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/630952/Gau-19897.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000001 -0.000025 0.000038 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14061675. Iteration 1 A*A^-1 deviation from unit magnitude is 1.02D-14 for 155. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 1721 176. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 158. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 1964 357. Error on total polarization charges = 0.01776 SCF Done: E(RB3LYP) = -691.375393475 A.U. after 8 cycles NFock= 8 Conv=0.49D-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 0.000003987 -0.000004331 -0.000004280 2 6 0.000000237 0.000001467 0.000003196 3 6 -0.000005017 -0.000000969 -0.000004043 4 6 0.000002447 -0.000002970 0.000000805 5 6 -0.000000696 -0.000001819 0.000002474 6 6 -0.000000881 -0.000003348 0.000000369 7 6 -0.000004004 -0.000003249 0.000001981 8 6 0.000000287 0.000000147 0.000003036 9 1 -0.000002194 -0.000001348 0.000000130 10 1 -0.000002250 -0.000002631 0.000001482 11 1 -0.000001669 -0.000004152 0.000003561 12 1 -0.000000433 -0.000002452 0.000001557 13 1 0.000002519 -0.000001667 0.000001654 14 8 0.000001600 0.000000616 0.000001485 15 6 0.000002475 0.000011300 -0.000005628 16 6 -0.000005306 0.000007191 0.000003490 17 6 0.000000921 -0.000007893 -0.000000176 18 6 0.000005566 0.000004983 -0.000005889 19 6 -0.000005362 0.000005401 0.000001906 20 6 0.000000463 -0.000006820 -0.000002226 21 1 -0.000000870 0.000002639 -0.000001377 22 1 -0.000000869 0.000000395 -0.000002974 23 1 -0.000001967 0.000000584 -0.000001834 24 1 0.000001331 0.000002910 -0.000000562 25 1 0.000003011 0.000001294 0.000000952 26 8 0.000000570 -0.000004242 -0.000003697 27 1 0.000000925 0.000003611 0.000002032 28 1 0.000005179 0.000005353 0.000002576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011300 RMS 0.000003363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006684 RMS 0.000001915 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 1 3 2 4 5 6 7 8 9 10 11 DE= -1.97D-08 DEPred=-2.27D-08 R= 8.67D-01 Trust test= 8.67D-01 RLast= 1.67D-03 DXMaxT set to 3.57D-01 ITU= 0 0 1 1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00184 0.00348 0.00630 0.01289 0.01457 Eigenvalues --- 0.01731 0.01959 0.02059 0.02104 0.02109 Eigenvalues --- 0.02118 0.02125 0.02131 0.02135 0.02141 Eigenvalues --- 0.02144 0.02146 0.02146 0.02149 0.02156 Eigenvalues --- 0.02159 0.02168 0.03762 0.06277 0.06993 Eigenvalues --- 0.08520 0.15039 0.15822 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16062 Eigenvalues --- 0.16107 0.17484 0.18921 0.20513 0.21986 Eigenvalues --- 0.22003 0.22008 0.22072 0.23056 0.23532 Eigenvalues --- 0.23941 0.25061 0.25786 0.26742 0.29678 Eigenvalues --- 0.33360 0.33896 0.35007 0.35170 0.35183 Eigenvalues --- 0.35186 0.35195 0.35220 0.35239 0.35350 Eigenvalues --- 0.35421 0.35567 0.39109 0.41582 0.41903 Eigenvalues --- 0.41910 0.42303 0.43916 0.45230 0.45391 Eigenvalues --- 0.45895 0.46087 0.46219 0.46340 0.46818 Eigenvalues --- 0.50602 0.54180 0.92051 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.56116341D-08. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.76998 -0.88144 0.13662 -0.03445 0.00930 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00067290 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91164 0.00000 0.00013 -0.00006 0.00007 2.91171 R2 2.87702 -0.00001 0.00000 -0.00001 -0.00001 2.87701 R3 2.68258 0.00000 0.00002 -0.00004 -0.00003 2.68255 R4 2.06675 0.00000 -0.00001 0.00003 0.00002 2.06677 R5 2.80228 -0.00000 -0.00003 -0.00000 -0.00004 2.80224 R6 2.31046 -0.00000 0.00000 -0.00000 0.00000 2.31046 R7 2.64561 0.00000 0.00002 -0.00002 0.00001 2.64562 R8 2.64897 0.00000 0.00003 -0.00001 0.00001 2.64898 R9 2.62546 -0.00000 0.00003 -0.00003 0.00000 2.62546 R10 2.04271 -0.00000 0.00000 -0.00000 -0.00000 2.04271 R11 2.63013 0.00000 -0.00000 0.00000 -0.00000 2.63013 R12 2.04628 0.00000 0.00001 -0.00001 -0.00000 2.04628 R13 2.63486 0.00000 0.00003 -0.00002 0.00001 2.63487 R14 2.04724 0.00000 0.00000 -0.00000 0.00000 2.04724 R15 2.61952 -0.00000 0.00000 -0.00001 -0.00001 2.61951 R16 2.04661 0.00000 0.00001 -0.00001 0.00000 2.04661 R17 2.04473 0.00000 0.00001 -0.00000 0.00000 2.04473 R18 2.63435 -0.00000 -0.00002 -0.00000 -0.00003 2.63432 R19 2.64032 0.00000 0.00002 0.00000 0.00002 2.64035 R20 2.63183 0.00001 0.00006 -0.00003 0.00003 2.63186 R21 2.04954 0.00000 0.00001 -0.00001 0.00000 2.04954 R22 2.62853 -0.00000 -0.00002 0.00000 -0.00002 2.62851 R23 2.04744 0.00000 0.00001 -0.00001 0.00000 2.04744 R24 2.63335 0.00000 0.00005 -0.00002 0.00002 2.63337 R25 2.04730 0.00000 0.00001 -0.00001 0.00000 2.04730 R26 2.62662 -0.00000 -0.00001 -0.00001 -0.00002 2.62660 R27 2.04747 0.00000 0.00000 -0.00000 0.00000 2.04747 R28 2.04889 0.00000 0.00001 -0.00001 0.00000 2.04889 R29 1.84132 0.00000 0.00002 -0.00001 0.00001 1.84133 A1 1.95180 0.00001 0.00007 0.00001 0.00007 1.95187 A2 1.89478 -0.00000 0.00010 -0.00012 -0.00002 1.89476 A3 1.89330 -0.00000 -0.00010 0.00004 -0.00006 1.89325 A4 1.93812 -0.00000 -0.00001 -0.00004 -0.00005 1.93807 A5 1.89821 -0.00000 -0.00006 0.00008 0.00001 1.89822 A6 1.88602 0.00000 -0.00000 0.00004 0.00004 1.88605 A7 2.11359 0.00000 0.00001 0.00002 0.00003 2.11362 A8 2.04686 0.00000 -0.00006 0.00004 -0.00002 2.04684 A9 2.12272 -0.00000 0.00005 -0.00006 -0.00001 2.12271 A10 2.13744 0.00000 -0.00001 0.00003 0.00002 2.13746 A11 2.06572 -0.00000 0.00005 -0.00006 -0.00001 2.06571 A12 2.07987 -0.00000 -0.00004 0.00003 -0.00001 2.07985 A13 2.09925 -0.00000 0.00003 -0.00002 0.00001 2.09926 A14 2.10743 0.00000 -0.00001 0.00001 0.00001 2.10744 A15 2.07647 -0.00000 -0.00003 0.00001 -0.00002 2.07645 A16 2.09584 0.00000 -0.00001 0.00001 0.00000 2.09584 A17 2.09044 -0.00000 -0.00001 -0.00001 -0.00002 2.09043 A18 2.09690 0.00000 0.00001 0.00000 0.00001 2.09692 A19 2.09547 0.00000 -0.00001 0.00001 -0.00000 2.09546 A20 2.09354 0.00000 0.00002 -0.00001 0.00001 2.09355 A21 2.09418 -0.00000 -0.00001 -0.00000 -0.00001 2.09417 A22 2.09372 -0.00000 0.00001 -0.00001 0.00000 2.09372 A23 2.09594 0.00000 -0.00001 0.00001 -0.00000 2.09594 A24 2.09353 0.00000 -0.00001 0.00001 -0.00000 2.09353 A25 2.10219 0.00000 0.00001 -0.00000 0.00001 2.10220 A26 2.07608 -0.00000 0.00003 -0.00002 0.00001 2.07608 A27 2.10491 -0.00000 -0.00004 0.00002 -0.00002 2.10489 A28 2.09942 -0.00000 0.00001 0.00000 0.00001 2.09943 A29 2.10529 0.00000 -0.00002 0.00001 -0.00001 2.10527 A30 2.07783 0.00000 0.00001 -0.00001 0.00000 2.07783 A31 2.10462 -0.00000 -0.00000 0.00000 -0.00000 2.10461 A32 2.08997 0.00000 0.00005 -0.00002 0.00003 2.08999 A33 2.08857 -0.00000 -0.00005 0.00002 -0.00002 2.08855 A34 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A35 2.09085 -0.00000 -0.00002 -0.00000 -0.00002 2.09083 A36 2.09739 0.00000 0.00002 0.00000 0.00002 2.09741 A37 2.08954 -0.00000 -0.00001 0.00001 -0.00000 2.08954 A38 2.09724 0.00000 0.00001 0.00000 0.00002 2.09726 A39 2.09640 -0.00000 -0.00000 -0.00001 -0.00001 2.09639 A40 2.09698 -0.00000 0.00001 -0.00001 -0.00000 2.09698 A41 2.09559 -0.00000 -0.00001 0.00000 -0.00001 2.09558 A42 2.09061 0.00000 0.00000 0.00001 0.00001 2.09062 A43 2.10246 0.00000 -0.00001 0.00001 0.00000 2.10246 A44 2.09473 -0.00000 0.00000 -0.00001 -0.00001 2.09472 A45 2.08598 0.00000 0.00000 0.00000 0.00001 2.08599 A46 1.84116 -0.00000 0.00015 -0.00015 -0.00000 1.84116 D1 1.18441 -0.00000 -0.00004 -0.00010 -0.00014 1.18427 D2 -1.95082 -0.00000 -0.00007 -0.00015 -0.00022 -1.95105 D3 -2.95444 -0.00000 0.00007 -0.00023 -0.00016 -2.95460 D4 0.19351 -0.00000 0.00003 -0.00028 -0.00025 0.19326 D5 -0.90898 -0.00000 0.00006 -0.00022 -0.00016 -0.90914 D6 2.23897 -0.00000 0.00003 -0.00028 -0.00025 2.23872 D7 -2.26324 -0.00000 -0.00009 -0.00019 -0.00028 -2.26352 D8 0.91769 -0.00000 0.00002 -0.00026 -0.00024 0.91745 D9 1.90045 0.00000 -0.00026 -0.00002 -0.00027 1.90017 D10 -1.20182 0.00000 -0.00015 -0.00008 -0.00023 -1.20205 D11 -0.17273 -0.00000 -0.00021 -0.00009 -0.00030 -0.17302 D12 3.00820 -0.00000 -0.00010 -0.00015 -0.00026 3.00794 D13 -0.17521 -0.00000 0.00008 0.00009 0.00018 -0.17504 D14 1.97736 0.00000 0.00023 -0.00001 0.00022 1.97759 D15 -2.22533 0.00000 0.00015 0.00009 0.00023 -2.22510 D16 0.21152 -0.00000 -0.00060 -0.00015 -0.00075 0.21077 D17 -2.94940 -0.00000 -0.00042 -0.00029 -0.00071 -2.95010 D18 -2.93671 -0.00000 -0.00057 -0.00009 -0.00066 -2.93737 D19 0.18556 -0.00000 -0.00039 -0.00023 -0.00062 0.18494 D20 3.12022 -0.00000 0.00024 -0.00016 0.00008 3.12030 D21 -0.01219 -0.00000 0.00029 -0.00021 0.00008 -0.01211 D22 -0.00190 -0.00000 0.00006 -0.00002 0.00004 -0.00186 D23 -3.13431 -0.00000 0.00011 -0.00007 0.00003 -3.13427 D24 -3.12832 0.00000 -0.00018 0.00013 -0.00005 -3.12836 D25 0.01752 -0.00000 -0.00016 0.00011 -0.00006 0.01746 D26 -0.00539 0.00000 -0.00000 -0.00000 -0.00001 -0.00540 D27 3.14044 0.00000 0.00001 -0.00003 -0.00002 3.14043 D28 0.00679 0.00000 -0.00006 0.00003 -0.00003 0.00676 D29 -3.13434 -0.00000 -0.00009 0.00005 -0.00005 -3.13439 D30 3.13936 0.00000 -0.00010 0.00008 -0.00002 3.13934 D31 -0.00177 0.00000 -0.00014 0.00010 -0.00004 -0.00181 D32 -0.00444 -0.00000 -0.00000 -0.00001 -0.00001 -0.00445 D33 3.13790 0.00000 -0.00004 0.00003 -0.00001 3.13790 D34 3.13670 0.00000 0.00003 -0.00003 0.00000 3.13670 D35 -0.00415 0.00000 -0.00001 0.00001 0.00001 -0.00414 D36 -0.00284 0.00000 0.00006 -0.00001 0.00005 -0.00279 D37 3.13979 0.00000 0.00008 -0.00001 0.00006 3.13986 D38 3.13801 0.00000 0.00010 -0.00006 0.00004 3.13805 D39 -0.00255 0.00000 0.00012 -0.00006 0.00006 -0.00249 D40 0.00776 -0.00000 -0.00005 0.00002 -0.00004 0.00773 D41 -3.13814 -0.00000 -0.00007 0.00004 -0.00003 -3.13817 D42 -3.13486 -0.00000 -0.00007 0.00002 -0.00005 -3.13492 D43 0.00242 -0.00000 -0.00009 0.00005 -0.00004 0.00237 D44 -3.10553 0.00000 0.00014 -0.00010 0.00004 -3.10549 D45 0.02800 0.00000 0.00015 -0.00010 0.00006 0.02806 D46 -0.00265 0.00000 0.00003 -0.00003 -0.00000 -0.00266 D47 3.13088 0.00000 0.00005 -0.00003 0.00002 3.13090 D48 3.10544 -0.00000 -0.00011 0.00007 -0.00004 3.10540 D49 -0.02976 -0.00000 -0.00013 0.00009 -0.00005 -0.02981 D50 0.00269 -0.00000 -0.00001 0.00000 -0.00000 0.00269 D51 -3.13250 -0.00000 -0.00003 0.00002 -0.00001 -3.13251 D52 -0.00008 0.00000 -0.00005 0.00005 0.00001 -0.00007 D53 3.13721 -0.00000 -0.00000 -0.00000 -0.00000 3.13721 D54 -3.13362 -0.00000 -0.00006 0.00005 -0.00001 -3.13363 D55 0.00367 -0.00000 -0.00002 -0.00000 -0.00002 0.00365 D56 0.00280 -0.00000 0.00003 -0.00004 -0.00001 0.00279 D57 -3.14085 -0.00000 0.00002 -0.00003 -0.00002 -3.14087 D58 -3.13448 0.00000 -0.00001 0.00001 -0.00000 -3.13448 D59 0.00505 -0.00000 -0.00003 0.00002 -0.00001 0.00505 D60 -0.00276 0.00000 -0.00000 0.00001 0.00001 -0.00275 D61 3.14086 0.00000 -0.00002 0.00003 0.00001 3.14087 D62 3.14089 0.00000 0.00001 0.00000 0.00002 3.14091 D63 0.00132 0.00000 -0.00000 0.00002 0.00002 0.00134 D64 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 D65 3.13523 0.00000 0.00001 -0.00001 0.00000 3.13523 D66 3.13957 -0.00000 0.00000 -0.00001 -0.00000 3.13957 D67 -0.00838 -0.00000 0.00003 -0.00002 0.00000 -0.00838 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.003254 0.001800 NO RMS Displacement 0.000673 0.001200 YES Predicted change in Energy=-7.756120D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021202 0.015447 -0.025067 2 6 0 -0.007360 0.089416 1.513702 3 6 0 1.244550 0.034571 2.306577 4 6 0 2.510377 0.162429 1.722337 5 6 0 3.652969 0.129416 2.512050 6 6 0 3.544478 -0.039311 3.889322 7 6 0 2.288339 -0.170264 4.480143 8 6 0 1.146471 -0.129027 3.695319 9 1 0 0.166368 -0.226412 4.143309 10 1 0 2.203480 -0.303192 5.551620 11 1 0 4.437006 -0.068181 4.502681 12 1 0 4.627595 0.235795 2.052331 13 1 0 2.615370 0.296459 0.654874 14 8 0 -1.101829 0.187934 2.049695 15 6 0 0.467225 -1.354230 -0.517921 16 6 0 1.479358 -1.463453 -1.470262 17 6 0 1.862744 -2.710733 -1.957064 18 6 0 1.234740 -3.862006 -1.493476 19 6 0 0.219860 -3.760758 -0.543914 20 6 0 -0.161164 -2.514918 -0.059523 21 1 0 -0.956055 -2.447528 0.674745 22 1 0 -0.273582 -4.653828 -0.179414 23 1 0 1.531723 -4.833400 -1.870189 24 1 0 2.648145 -2.780459 -2.700141 25 1 0 1.967927 -0.569077 -1.841324 26 8 0 -1.270604 0.338385 -0.517053 27 1 0 -1.850125 0.357179 0.266040 28 1 0 0.723004 0.768160 -0.395264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540811 0.000000 3 C 2.633156 1.482882 0.000000 4 C 3.044835 2.527422 1.400001 0.000000 5 C 4.431668 3.794247 2.419028 1.389335 0.000000 6 C 5.266774 4.275008 2.792884 2.409541 1.391804 7 C 5.046912 3.759979 2.419884 2.786661 2.413590 8 C 3.889521 2.477599 1.401780 2.416164 2.783784 9 H 4.177910 2.654198 2.145734 3.392150 3.865748 10 H 5.996941 4.620253 3.400578 3.869677 3.395167 11 H 6.325095 5.358286 3.876236 3.390486 2.148575 12 H 5.057963 4.668442 3.398547 2.144035 1.082845 13 H 2.696479 2.767520 2.162373 1.080955 2.133920 14 O 2.365500 1.222644 2.365377 3.627100 4.777584 15 C 1.522450 2.537092 3.242035 3.390203 4.640139 16 C 2.530208 3.677740 4.069855 3.728160 4.808391 17 C 3.815225 4.835736 5.108571 4.713012 5.589663 18 C 4.320132 5.118561 5.442776 5.307050 6.150083 19 C 3.816856 4.371413 4.855905 5.076786 6.021512 20 C 2.537162 3.046514 3.751580 4.180950 5.305949 21 H 2.740623 2.835482 3.696803 4.463796 5.591013 22 H 4.681116 5.043400 5.519598 5.879066 6.748422 23 H 5.403468 6.168761 6.420669 6.230756 6.952211 24 H 4.676958 5.748422 5.912842 5.313932 6.053427 25 H 2.725838 3.948616 4.253557 3.678183 4.720077 26 O 1.419543 2.404524 3.793573 4.397914 5.784523 27 H 1.924419 2.241459 3.720871 4.601381 5.948150 28 H 1.093686 2.153665 2.847826 2.836520 4.176741 6 7 8 9 10 6 C 0.000000 7 C 1.394311 0.000000 8 C 2.407514 1.386186 0.000000 9 H 3.392807 2.149271 1.082026 0.000000 10 H 2.152009 1.083020 2.143235 2.477712 0.000000 11 H 1.083352 2.151209 3.388681 4.288652 2.478738 12 H 2.150200 3.395773 3.866617 4.948572 4.290905 13 H 3.381957 3.867488 3.403382 4.294204 4.950490 14 O 5.002403 4.186720 2.804174 2.482585 4.840429 15 C 5.533740 5.449667 4.440032 4.805159 6.399889 16 C 5.917604 6.142809 5.345534 5.896303 7.153837 17 C 6.644167 6.933451 6.255213 6.801772 7.892572 18 C 6.994455 7.100926 6.392693 6.792077 7.952169 19 C 6.675016 6.512404 5.658549 5.870650 7.283203 20 C 5.954308 5.666218 4.636941 4.796700 6.478286 21 H 6.032230 5.494822 4.349704 4.268972 6.193928 22 H 7.240577 6.955376 6.124045 6.203347 7.609771 23 H 7.759281 7.914798 7.297563 7.697448 8.721083 24 H 7.192936 7.648468 7.084280 7.714608 8.627058 25 H 5.967115 6.342134 5.614521 6.259303 7.401473 26 O 6.537875 6.156035 4.879016 4.909467 7.022084 27 H 6.510539 5.929902 4.579949 4.409086 6.693665 28 H 5.193303 5.205815 4.209173 4.679494 6.221337 11 12 13 14 15 11 H 0.000000 12 H 2.476478 0.000000 13 H 4.272814 2.450635 0.000000 14 O 6.063121 5.729625 3.971760 0.000000 15 C 6.528363 5.142280 2.952076 3.381250 0.000000 16 C 6.809590 5.020707 2.983960 4.666873 1.394022 17 C 7.438966 5.692247 4.053625 5.765856 2.420477 18 C 7.784698 6.393448 4.879998 5.866484 2.798166 19 C 7.542385 6.491614 4.861746 4.905695 2.419347 20 C 6.924117 5.912576 4.015389 3.555146 1.397211 21 H 7.028477 6.346267 4.503880 2.976138 2.154873 22 H 8.070924 7.273970 5.792014 5.394218 3.398637 23 H 8.471214 7.118098 5.819424 6.893105 3.881548 24 H 7.901717 5.966741 4.552431 6.740520 3.398915 25 H 6.825954 4.783534 2.720173 5.013632 2.149411 26 O 7.611822 6.434361 4.059060 2.576688 2.425900 27 H 7.593292 6.720597 4.482804 1.941653 2.985569 28 H 6.203479 4.638961 2.215027 3.105560 2.141262 16 17 18 19 20 16 C 0.000000 17 C 1.392720 0.000000 18 C 2.411106 1.390947 0.000000 19 C 2.778860 2.408031 1.393522 0.000000 20 C 2.405634 2.781225 2.412347 1.389939 0.000000 21 H 3.391267 3.865401 3.391389 2.143007 1.084224 22 H 3.862328 3.391098 2.151459 1.083476 2.145216 23 H 3.393999 2.150079 1.083383 2.151872 3.394074 24 H 2.147829 1.083457 2.150232 3.392178 3.864659 25 H 1.084572 2.147359 3.391452 3.863397 3.390301 26 O 3.423086 4.603110 4.987327 4.361785 3.095404 27 H 4.173116 5.304684 5.514872 4.679558 3.347764 28 H 2.589940 3.980066 4.786061 4.559204 3.416588 21 22 23 24 25 21 H 0.000000 22 H 2.462340 0.000000 23 H 4.284637 2.479938 0.000000 24 H 4.948834 4.289529 2.479876 0.000000 25 H 4.290554 4.946868 4.286672 2.467888 0.000000 26 O 3.046413 5.101984 6.035840 5.463483 3.614590 27 H 2.972000 5.272012 6.553051 6.235177 4.458302 28 H 3.782170 5.517040 5.848667 4.648798 2.330048 26 27 28 26 O 0.000000 27 H 0.974389 0.000000 28 H 2.043040 2.688349 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 -0.686803 1.279532 -0.876969 2 6 0 0.621011 1.424211 -0.075229 3 6 0 1.630959 0.338613 -0.054677 4 6 0 1.582740 -0.749484 -0.934292 5 6 0 2.567468 -1.728653 -0.891970 6 6 0 3.603943 -1.636221 0.032310 7 6 0 3.659107 -0.557753 0.914335 8 6 0 2.682492 0.424903 0.868263 9 1 0 2.716933 1.267909 1.545711 10 1 0 4.464543 -0.486222 1.634813 11 1 0 4.368792 -2.402731 0.065747 12 1 0 2.525799 -2.563258 -1.580628 13 1 0 0.787190 -0.838025 -1.660738 14 8 0 0.785619 2.464747 0.545293 15 6 0 -1.600770 0.216919 -0.282517 16 6 0 -2.141878 -0.779004 -1.094081 17 6 0 -3.012643 -1.728674 -0.565344 18 6 0 -3.349849 -1.689381 0.783537 19 6 0 -2.815588 -0.694929 1.600564 20 6 0 -1.946793 0.251850 1.070718 21 1 0 -1.541764 1.024634 1.714379 22 1 0 -3.074980 -0.658640 2.651905 23 1 0 -4.026479 -2.427448 1.197237 24 1 0 -3.428940 -2.494673 -1.208634 25 1 0 -1.888805 -0.810747 -2.148236 26 8 0 -1.333354 2.542597 -0.918677 27 1 0 -0.845751 3.105432 -0.290272 28 1 0 -0.435031 0.993439 -1.902108 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8145307 0.3798841 0.3134981 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 1011.0063405035 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= 1.51D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/630952/Gau-19897.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000011 -0.000048 0.000049 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14035707. Iteration 1 A*A^-1 deviation from unit magnitude is 1.11D-14 for 173. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1677 180. Iteration 1 A^-1*A deviation from unit magnitude is 1.07D-14 for 173. Iteration 1 A^-1*A deviation from orthogonality is 4.54D-15 for 1748 167. Error on total polarization charges = 0.01776 SCF Done: E(RB3LYP) = -691.375393454 A.U. after 8 cycles NFock= 8 Conv=0.67D-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 0.000012099 -0.000007687 0.000009024 2 6 -0.000006227 0.000003905 -0.000009326 3 6 0.000004868 -0.000002813 0.000002765 4 6 0.000001755 0.000001301 0.000001972 5 6 -0.000001665 -0.000003119 0.000000837 6 6 -0.000003001 -0.000003362 0.000003042 7 6 0.000000088 -0.000001891 0.000001648 8 6 -0.000001849 -0.000001478 0.000001645 9 1 -0.000001488 -0.000000926 -0.000001955 10 1 -0.000001916 -0.000004109 0.000000707 11 1 -0.000001138 -0.000003232 0.000002327 12 1 0.000000238 -0.000001951 0.000003140 13 1 0.000001633 -0.000004447 0.000001321 14 8 -0.000000159 0.000000299 -0.000001698 15 6 -0.000005956 0.000006969 0.000002855 16 6 0.000004188 -0.000003067 -0.000005357 17 6 0.000000648 0.000004880 -0.000000465 18 6 -0.000001671 0.000001350 -0.000000090 19 6 0.000000078 0.000000433 -0.000003490 20 6 0.000001742 0.000000602 -0.000002354 21 1 -0.000000995 0.000001699 -0.000002032 22 1 -0.000001031 0.000001480 -0.000002853 23 1 -0.000000882 0.000001335 -0.000001895 24 1 0.000001093 0.000001251 -0.000000021 25 1 0.000001385 0.000002340 0.000002272 26 8 -0.000006357 0.000000653 -0.000006467 27 1 0.000001358 0.000004452 0.000001746 28 1 0.000003162 0.000005134 0.000002699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012099 RMS 0.000003466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008367 RMS 0.000001705 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 1 3 2 4 5 6 7 8 9 10 11 12 DE= 2.09D-08 DEPred=-7.76D-09 R=-2.70D+00 Trust test=-2.70D+00 RLast= 1.66D-03 DXMaxT set to 1.78D-01 ITU= -1 0 0 1 1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00163 0.00265 0.00397 0.01272 0.01447 Eigenvalues --- 0.01757 0.02023 0.02059 0.02104 0.02114 Eigenvalues --- 0.02120 0.02132 0.02134 0.02138 0.02143 Eigenvalues --- 0.02144 0.02146 0.02148 0.02151 0.02157 Eigenvalues --- 0.02167 0.02283 0.03746 0.06384 0.07013 Eigenvalues --- 0.08523 0.15257 0.15915 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16016 0.16060 Eigenvalues --- 0.16125 0.17213 0.18973 0.20598 0.22003 Eigenvalues --- 0.22008 0.22018 0.22071 0.23299 0.23539 Eigenvalues --- 0.24482 0.25060 0.25927 0.27954 0.29518 Eigenvalues --- 0.33774 0.33851 0.35005 0.35173 0.35183 Eigenvalues --- 0.35188 0.35195 0.35220 0.35241 0.35364 Eigenvalues --- 0.35492 0.35569 0.39902 0.41579 0.41904 Eigenvalues --- 0.42004 0.42333 0.45150 0.45387 0.45876 Eigenvalues --- 0.46019 0.46175 0.46332 0.46819 0.48254 Eigenvalues --- 0.51122 0.54680 0.92133 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.33775311D-08. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 2.31434 -1.31434 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00089464 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91171 -0.00001 0.00009 -0.00006 0.00003 2.91174 R2 2.87701 -0.00000 -0.00001 -0.00001 -0.00002 2.87699 R3 2.68255 0.00001 -0.00004 0.00004 0.00000 2.68255 R4 2.06677 0.00000 0.00002 0.00000 0.00002 2.06679 R5 2.80224 0.00001 -0.00005 0.00004 -0.00001 2.80223 R6 2.31046 -0.00000 0.00000 -0.00000 0.00000 2.31047 R7 2.64562 0.00000 0.00001 -0.00000 0.00001 2.64563 R8 2.64898 -0.00000 0.00002 -0.00001 0.00001 2.64899 R9 2.62546 -0.00000 0.00000 0.00000 0.00000 2.62547 R10 2.04271 -0.00000 -0.00000 0.00000 -0.00000 2.04271 R11 2.63013 0.00000 -0.00000 0.00000 -0.00000 2.63013 R12 2.04628 0.00000 -0.00000 0.00000 0.00000 2.04628 R13 2.63487 -0.00000 0.00001 -0.00000 0.00001 2.63487 R14 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 R15 2.61951 0.00000 -0.00001 0.00001 -0.00000 2.61951 R16 2.04661 -0.00000 0.00000 -0.00000 0.00000 2.04661 R17 2.04473 -0.00000 0.00000 -0.00000 -0.00000 2.04473 R18 2.63432 0.00000 -0.00004 0.00002 -0.00002 2.63430 R19 2.64035 -0.00000 0.00003 -0.00001 0.00002 2.64037 R20 2.63186 -0.00000 0.00004 -0.00002 0.00002 2.63188 R21 2.04954 0.00000 0.00000 -0.00000 0.00000 2.04955 R22 2.62851 0.00000 -0.00003 0.00001 -0.00002 2.62849 R23 2.04744 -0.00000 0.00000 -0.00000 0.00000 2.04744 R24 2.63337 -0.00000 0.00003 -0.00001 0.00002 2.63339 R25 2.04730 -0.00000 0.00000 -0.00000 0.00000 2.04730 R26 2.62660 0.00000 -0.00002 0.00001 -0.00001 2.62659 R27 2.04747 -0.00000 0.00000 -0.00000 0.00000 2.04747 R28 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R29 1.84133 0.00000 0.00001 0.00000 0.00001 1.84134 A1 1.95187 0.00001 0.00009 0.00003 0.00012 1.95199 A2 1.89476 -0.00000 -0.00003 0.00001 -0.00002 1.89475 A3 1.89325 -0.00000 -0.00007 -0.00002 -0.00009 1.89315 A4 1.93807 -0.00000 -0.00006 0.00001 -0.00005 1.93802 A5 1.89822 0.00000 0.00002 0.00001 0.00002 1.89824 A6 1.88605 0.00000 0.00005 -0.00003 0.00002 1.88607 A7 2.11362 0.00000 0.00004 -0.00002 0.00002 2.11364 A8 2.04684 -0.00000 -0.00002 -0.00001 -0.00003 2.04681 A9 2.12271 0.00000 -0.00001 0.00003 0.00001 2.12272 A10 2.13746 0.00000 0.00002 -0.00001 0.00002 2.13748 A11 2.06571 -0.00000 -0.00001 0.00001 0.00000 2.06571 A12 2.07985 0.00000 -0.00002 0.00000 -0.00002 2.07984 A13 2.09926 -0.00000 0.00001 0.00000 0.00001 2.09927 A14 2.10744 0.00000 0.00001 -0.00000 0.00001 2.10744 A15 2.07645 -0.00000 -0.00002 0.00000 -0.00002 2.07644 A16 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A17 2.09043 0.00000 -0.00002 0.00001 -0.00001 2.09042 A18 2.09692 -0.00000 0.00002 -0.00001 0.00001 2.09693 A19 2.09546 0.00000 -0.00000 -0.00000 -0.00000 2.09546 A20 2.09355 -0.00000 0.00002 -0.00001 0.00001 2.09356 A21 2.09417 0.00000 -0.00002 0.00001 -0.00000 2.09417 A22 2.09372 -0.00000 0.00000 -0.00000 0.00000 2.09372 A23 2.09594 -0.00000 -0.00000 -0.00000 -0.00000 2.09594 A24 2.09353 0.00000 -0.00000 0.00000 0.00000 2.09353 A25 2.10220 0.00000 0.00001 -0.00000 0.00001 2.10221 A26 2.07608 -0.00000 0.00001 -0.00001 -0.00000 2.07608 A27 2.10489 0.00000 -0.00002 0.00002 -0.00000 2.10489 A28 2.09943 -0.00000 0.00002 -0.00002 -0.00001 2.09942 A29 2.10527 0.00000 -0.00002 0.00003 0.00001 2.10529 A30 2.07783 -0.00000 0.00000 -0.00001 -0.00000 2.07782 A31 2.10461 0.00000 -0.00000 0.00001 0.00000 2.10462 A32 2.08999 -0.00000 0.00003 -0.00003 0.00001 2.09000 A33 2.08855 0.00000 -0.00003 0.00002 -0.00001 2.08854 A34 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A35 2.09083 0.00000 -0.00003 0.00001 -0.00002 2.09081 A36 2.09741 0.00000 0.00002 -0.00001 0.00002 2.09742 A37 2.08954 0.00000 -0.00000 0.00000 -0.00000 2.08954 A38 2.09726 0.00000 0.00002 -0.00001 0.00001 2.09727 A39 2.09639 -0.00000 -0.00002 0.00000 -0.00001 2.09638 A40 2.09698 -0.00000 -0.00000 0.00000 0.00000 2.09698 A41 2.09558 -0.00000 -0.00001 0.00000 -0.00001 2.09557 A42 2.09062 0.00000 0.00002 -0.00001 0.00001 2.09063 A43 2.10246 0.00000 0.00000 -0.00000 0.00000 2.10247 A44 2.09472 -0.00000 -0.00001 0.00001 -0.00001 2.09471 A45 2.08599 0.00000 0.00001 -0.00001 0.00000 2.08599 A46 1.84116 -0.00000 -0.00000 -0.00001 -0.00001 1.84115 D1 1.18427 0.00000 -0.00018 -0.00001 -0.00019 1.18409 D2 -1.95105 -0.00000 -0.00029 -0.00003 -0.00032 -1.95137 D3 -2.95460 -0.00000 -0.00021 0.00003 -0.00018 -2.95479 D4 0.19326 -0.00000 -0.00033 0.00001 -0.00031 0.19295 D5 -0.90914 -0.00000 -0.00021 -0.00001 -0.00022 -0.90937 D6 2.23872 -0.00000 -0.00032 -0.00004 -0.00036 2.23837 D7 -2.26352 -0.00000 -0.00037 -0.00005 -0.00042 -2.26394 D8 0.91745 -0.00000 -0.00032 -0.00005 -0.00037 0.91708 D9 1.90017 -0.00000 -0.00036 -0.00009 -0.00045 1.89973 D10 -1.20205 -0.00000 -0.00031 -0.00009 -0.00040 -1.20244 D11 -0.17302 -0.00000 -0.00039 -0.00006 -0.00045 -0.17347 D12 3.00794 -0.00000 -0.00034 -0.00006 -0.00040 3.00754 D13 -0.17504 -0.00000 0.00023 0.00007 0.00031 -0.17473 D14 1.97759 0.00000 0.00029 0.00012 0.00042 1.97800 D15 -2.22510 0.00000 0.00031 0.00011 0.00042 -2.22467 D16 0.21077 -0.00000 -0.00098 0.00005 -0.00094 0.20983 D17 -2.95010 -0.00000 -0.00093 0.00002 -0.00091 -2.95101 D18 -2.93737 -0.00000 -0.00086 0.00007 -0.00080 -2.93817 D19 0.18494 -0.00000 -0.00081 0.00004 -0.00077 0.18417 D20 3.12030 -0.00000 0.00011 -0.00008 0.00003 3.12033 D21 -0.01211 -0.00000 0.00010 -0.00015 -0.00005 -0.01216 D22 -0.00186 -0.00000 0.00005 -0.00005 -0.00000 -0.00186 D23 -3.13427 -0.00000 0.00005 -0.00012 -0.00008 -3.13435 D24 -3.12836 0.00000 -0.00006 0.00007 0.00001 -3.12836 D25 0.01746 0.00000 -0.00007 0.00005 -0.00003 0.01744 D26 -0.00540 0.00000 -0.00001 0.00004 0.00003 -0.00537 D27 3.14043 0.00000 -0.00002 0.00002 0.00000 3.14043 D28 0.00676 0.00000 -0.00004 0.00001 -0.00003 0.00673 D29 -3.13439 0.00000 -0.00006 0.00003 -0.00003 -3.13442 D30 3.13934 0.00000 -0.00003 0.00008 0.00004 3.13938 D31 -0.00181 0.00000 -0.00005 0.00009 0.00004 -0.00177 D32 -0.00445 0.00000 -0.00002 0.00004 0.00003 -0.00442 D33 3.13790 0.00000 -0.00001 0.00002 0.00001 3.13791 D34 3.13670 0.00000 0.00000 0.00003 0.00003 3.13673 D35 -0.00414 0.00000 0.00001 0.00000 0.00001 -0.00413 D36 -0.00279 -0.00000 0.00006 -0.00005 0.00001 -0.00278 D37 3.13986 -0.00000 0.00008 -0.00007 0.00002 3.13987 D38 3.13805 -0.00000 0.00005 -0.00003 0.00002 3.13807 D39 -0.00249 -0.00000 0.00008 -0.00004 0.00003 -0.00246 D40 0.00773 0.00000 -0.00005 0.00001 -0.00004 0.00769 D41 -3.13817 0.00000 -0.00003 0.00003 -0.00000 -3.13817 D42 -3.13492 0.00000 -0.00007 0.00002 -0.00005 -3.13496 D43 0.00237 0.00000 -0.00006 0.00004 -0.00001 0.00236 D44 -3.10549 -0.00000 0.00005 0.00001 0.00006 -3.10544 D45 0.02806 0.00000 0.00008 0.00002 0.00009 0.02815 D46 -0.00266 0.00000 -0.00000 0.00001 0.00001 -0.00265 D47 3.13090 0.00000 0.00002 0.00002 0.00004 3.13094 D48 3.10540 -0.00000 -0.00005 0.00000 -0.00005 3.10535 D49 -0.02981 -0.00000 -0.00006 0.00000 -0.00006 -0.02986 D50 0.00269 0.00000 -0.00000 0.00001 0.00000 0.00270 D51 -3.13251 0.00000 -0.00001 0.00001 -0.00000 -3.13251 D52 -0.00007 -0.00000 0.00001 -0.00002 -0.00001 -0.00008 D53 3.13721 0.00000 -0.00000 0.00001 0.00001 3.13722 D54 -3.13363 -0.00000 -0.00002 -0.00003 -0.00004 -3.13368 D55 0.00365 -0.00000 -0.00003 0.00000 -0.00003 0.00362 D56 0.00279 0.00000 -0.00002 0.00002 0.00000 0.00279 D57 -3.14087 0.00000 -0.00002 0.00003 0.00000 -3.14087 D58 -3.13448 -0.00000 -0.00000 -0.00002 -0.00002 -3.13449 D59 0.00505 -0.00000 -0.00001 -0.00000 -0.00001 0.00503 D60 -0.00275 0.00000 0.00001 -0.00000 0.00001 -0.00274 D61 3.14087 0.00000 0.00001 0.00000 0.00001 3.14088 D62 3.14091 0.00000 0.00002 -0.00001 0.00001 3.14092 D63 0.00134 0.00000 0.00002 -0.00001 0.00001 0.00135 D64 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 D65 3.13523 -0.00000 0.00001 -0.00001 -0.00000 3.13523 D66 3.13957 -0.00000 -0.00000 -0.00001 -0.00002 3.13955 D67 -0.00838 -0.00000 0.00000 -0.00001 -0.00001 -0.00839 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.004187 0.001800 NO RMS Displacement 0.000895 0.001200 YES Predicted change in Energy=-6.688749D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021095 0.015365 -0.024944 2 6 0 -0.007466 0.089336 1.513842 3 6 0 1.244422 0.034443 2.306743 4 6 0 2.510322 0.161157 1.722403 5 6 0 3.652904 0.128119 2.512132 6 6 0 3.544332 -0.039459 3.889536 7 6 0 2.288122 -0.169265 4.480468 8 6 0 1.146274 -0.128038 3.695617 9 1 0 0.166124 -0.224542 4.143693 10 1 0 2.203200 -0.301285 5.552052 11 1 0 4.436847 -0.068343 4.502917 12 1 0 4.627581 0.233580 2.052311 13 1 0 2.615400 0.294243 0.654831 14 8 0 -1.101940 0.188039 2.049795 15 6 0 0.467294 -1.354178 -0.517969 16 6 0 1.479047 -1.463110 -1.470735 17 6 0 1.862550 -2.710283 -1.957752 18 6 0 1.235045 -3.861727 -1.493940 19 6 0 0.220538 -3.760773 -0.543933 20 6 0 -0.160605 -2.515054 -0.059344 21 1 0 -0.955202 -2.447890 0.675265 22 1 0 -0.272502 -4.653991 -0.179250 23 1 0 1.532109 -4.833038 -1.870805 24 1 0 2.647662 -2.779763 -2.701157 25 1 0 1.967262 -0.568603 -1.841951 26 8 0 -1.270772 0.338121 -0.516896 27 1 0 -1.850211 0.357110 0.266259 28 1 0 0.722780 0.768244 -0.395057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540828 0.000000 3 C 2.633184 1.482878 0.000000 4 C 3.044787 2.527432 1.400005 0.000000 5 C 4.431648 3.794258 2.419038 1.389337 0.000000 6 C 5.266817 4.275018 2.792899 2.409542 1.391802 7 C 5.047003 3.759983 2.419895 2.786660 2.413589 8 C 3.889623 2.477601 1.401786 2.416161 2.783783 9 H 4.178053 2.654198 2.145737 3.392149 3.865746 10 H 5.997061 4.620256 3.400589 3.869676 3.395165 11 H 6.325140 5.358297 3.876251 3.390491 2.148579 12 H 5.057897 4.668449 3.398552 2.144031 1.082845 13 H 2.696347 2.767546 2.162380 1.080954 2.133911 14 O 2.365495 1.222646 2.365381 3.627168 4.777645 15 C 1.522437 2.537200 3.242097 3.389612 4.639701 16 C 2.530183 3.677976 4.070264 3.727988 4.808418 17 C 3.815214 4.835988 5.108964 4.712569 5.589432 18 C 4.320124 5.118738 5.442924 5.306108 6.149270 19 C 3.816850 4.371471 4.855755 5.075522 6.020311 20 C 2.537168 3.046508 3.751321 4.179782 5.304875 21 H 2.740634 2.835301 3.696220 4.462452 5.589681 22 H 4.681122 5.043407 5.519297 5.877588 6.746920 23 H 5.403460 6.168946 6.420829 6.229769 6.951330 24 H 4.676934 5.748708 5.913366 5.313732 6.053484 25 H 2.725821 3.948896 4.254154 3.678598 4.720683 26 O 1.419545 2.404523 3.793594 4.398005 5.784608 27 H 1.924415 2.241400 3.720811 4.601412 5.948163 28 H 1.093697 2.153618 2.847858 2.836811 4.176976 6 7 8 9 10 6 C 0.000000 7 C 1.394314 0.000000 8 C 2.407516 1.386185 0.000000 9 H 3.392807 2.149267 1.082025 0.000000 10 H 2.152010 1.083021 2.143236 2.477709 0.000000 11 H 1.083353 2.151210 3.388682 4.288649 2.478735 12 H 2.150204 3.395776 3.866616 4.948571 4.290908 13 H 3.381951 3.867486 3.403385 4.294211 4.950488 14 O 5.002425 4.186689 2.804122 2.482463 4.840372 15 C 5.533783 5.450120 4.440578 4.806024 6.400555 16 C 5.918166 6.143732 5.346433 5.897424 7.154982 17 C 6.644733 6.934591 6.256326 6.803263 7.894078 18 C 6.994595 7.101887 6.393732 6.793718 7.953620 19 C 6.674686 6.512944 5.659287 5.872114 7.284232 20 C 5.953889 5.666470 4.637403 4.797783 6.478898 21 H 6.031409 5.494620 4.349763 4.269735 6.194067 22 H 7.239970 6.955756 6.124685 6.204857 7.610715 23 H 7.759445 7.915870 7.298695 7.699243 8.722726 24 H 7.193784 7.649817 7.085515 7.716162 8.628781 25 H 5.968006 6.343138 5.615405 6.260225 7.402595 26 O 6.537923 6.156039 4.879004 4.909414 7.022069 27 H 6.510491 5.929791 4.579823 4.408902 6.693521 28 H 5.193388 5.205762 4.209071 4.679288 6.221225 11 12 13 14 15 11 H 0.000000 12 H 2.476491 0.000000 13 H 4.272809 2.450612 0.000000 14 O 6.063143 5.729703 3.971879 0.000000 15 C 6.528401 5.141527 2.950782 3.381470 0.000000 16 C 6.810174 5.020346 2.982888 4.667110 1.394014 17 C 7.439563 5.691426 4.052104 5.766186 2.420482 18 C 7.784831 6.391927 4.877980 5.866870 2.798172 19 C 7.542015 6.489789 4.859584 4.906066 2.419351 20 C 6.923669 5.911075 4.013528 3.555460 1.397221 21 H 7.027614 6.344604 4.502101 2.976405 2.154880 22 H 8.070244 7.271797 5.789706 5.394615 3.398646 23 H 8.471373 7.116418 5.817334 6.893514 3.881554 24 H 7.902636 5.966219 4.551177 6.740839 3.398913 25 H 6.826893 4.783939 2.720020 5.013801 2.149410 26 O 7.611875 6.434463 4.059212 2.576612 2.425851 27 H 7.593245 6.720642 4.482925 1.941518 2.985690 28 H 6.203573 4.639283 2.215616 3.105405 2.141275 16 17 18 19 20 16 C 0.000000 17 C 1.392731 0.000000 18 C 2.411107 1.390938 0.000000 19 C 2.778860 2.408032 1.393532 0.000000 20 C 2.405633 2.781226 2.412350 1.389932 0.000000 21 H 3.391264 3.865404 3.391396 2.143004 1.084226 22 H 3.862328 3.391094 2.151463 1.083476 2.145216 23 H 3.394007 2.150080 1.083383 2.151874 3.394071 24 H 2.147830 1.083457 2.150234 3.392187 3.864662 25 H 1.084573 2.147362 3.391448 3.863398 3.390307 26 O 3.422828 4.602883 4.987230 4.361842 3.095551 27 H 4.173045 5.304687 5.515042 4.679890 3.348150 28 H 2.589974 3.980105 4.786084 4.559211 3.416595 21 22 23 24 25 21 H 0.000000 22 H 2.462348 0.000000 23 H 4.284637 2.479927 0.000000 24 H 4.948837 4.289535 2.479896 0.000000 25 H 4.290559 4.946869 4.286677 2.467875 0.000000 26 O 3.046751 5.102131 6.035735 5.463179 3.614247 27 H 2.972600 5.272455 6.553226 6.235093 4.458093 28 H 3.782160 5.517046 5.848693 4.648830 2.330107 26 27 28 26 O 0.000000 27 H 0.974393 0.000000 28 H 2.043061 2.688243 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 -0.686727 1.279652 -0.876763 2 6 0 0.621246 1.424178 -0.075221 3 6 0 1.631038 0.338439 -0.054726 4 6 0 1.581939 -0.750290 -0.933515 5 6 0 2.566536 -1.729596 -0.891277 6 6 0 3.603786 -1.636659 0.032080 7 6 0 3.659839 -0.557560 0.913282 8 6 0 2.683333 0.425207 0.867310 9 1 0 2.718462 1.268692 1.544125 10 1 0 4.465889 -0.485628 1.633035 11 1 0 4.368541 -2.403268 0.065455 12 1 0 2.524149 -2.564703 -1.579283 13 1 0 0.785761 -0.839270 -1.659219 14 8 0 0.786145 2.464802 0.545079 15 6 0 -1.600778 0.217086 -0.282390 16 6 0 -2.142481 -0.778344 -1.094149 17 6 0 -3.013393 -1.727937 -0.565485 18 6 0 -3.350131 -1.689056 0.783516 19 6 0 -2.815260 -0.695090 1.600754 20 6 0 -1.946342 0.251607 1.070983 21 1 0 -1.540839 1.024011 1.714804 22 1 0 -3.074282 -0.659140 2.652198 23 1 0 -4.026864 -2.427054 1.197170 24 1 0 -3.430140 -2.493550 -1.208943 25 1 0 -1.889748 -0.809796 -2.148395 26 8 0 -1.333181 2.542776 -0.918241 27 1 0 -0.845237 3.105588 -0.290073 28 1 0 -0.435039 0.993671 -1.901966 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8146010 0.3798807 0.3134689 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 1011.0053117987 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= 1.50D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/630952/Gau-19897.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 -0.000062 0.000066 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14048688. Iteration 1 A*A^-1 deviation from unit magnitude is 1.15D-14 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 4.19D-15 for 1771 488. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1798 459. Error on total polarization charges = 0.01776 SCF Done: E(RB3LYP) = -691.375393417 A.U. after 8 cycles NFock= 8 Conv=0.86D-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 0.000015074 -0.000003638 0.000013117 2 6 -0.000008710 0.000003436 -0.000015892 3 6 0.000008551 -0.000004615 0.000007668 4 6 0.000001471 0.000002787 0.000001623 5 6 -0.000002843 -0.000002721 -0.000000825 6 6 -0.000004917 -0.000004886 0.000004773 7 6 0.000001940 -0.000001155 0.000000760 8 6 -0.000002869 -0.000000991 -0.000000642 9 1 -0.000001615 -0.000000840 -0.000001979 10 1 -0.000002205 -0.000004639 0.000000324 11 1 -0.000001331 -0.000002610 0.000001567 12 1 0.000000216 -0.000002031 0.000003936 13 1 0.000001072 -0.000004091 0.000002013 14 8 0.000001555 0.000000237 0.000001879 15 6 -0.000011457 0.000000796 0.000006569 16 6 0.000010079 -0.000009498 -0.000010605 17 6 0.000001495 0.000014453 0.000000640 18 6 -0.000008000 -0.000002070 0.000004705 19 6 0.000005037 -0.000003222 -0.000008243 20 6 0.000002315 0.000008327 -0.000002132 21 1 -0.000000869 0.000001032 -0.000002672 22 1 -0.000001518 0.000002340 -0.000002749 23 1 -0.000000162 0.000002131 -0.000002151 24 1 0.000000536 -0.000000038 0.000000195 25 1 -0.000000010 0.000002577 0.000002341 26 8 -0.000007084 0.000001906 -0.000006603 27 1 0.000002037 0.000003978 0.000000711 28 1 0.000002211 0.000003047 0.000001674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015892 RMS 0.000005185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009535 RMS 0.000002172 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 1 3 2 4 5 6 7 8 9 10 11 12 13 DE= 3.65D-08 DEPred=-6.69D-09 R=-5.46D+00 Trust test=-5.46D+00 RLast= 2.22D-03 DXMaxT set to 8.92D-02 ITU= -1 -1 0 0 1 1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00143 0.00223 0.00399 0.01288 0.01449 Eigenvalues --- 0.01787 0.02020 0.02047 0.02097 0.02114 Eigenvalues --- 0.02117 0.02129 0.02133 0.02139 0.02143 Eigenvalues --- 0.02145 0.02147 0.02149 0.02152 0.02157 Eigenvalues --- 0.02166 0.02228 0.03750 0.06322 0.07009 Eigenvalues --- 0.08516 0.15319 0.15970 0.15987 0.15998 Eigenvalues --- 0.16000 0.16000 0.16001 0.16014 0.16044 Eigenvalues --- 0.16212 0.17016 0.18899 0.20498 0.21998 Eigenvalues --- 0.22004 0.22015 0.22067 0.23156 0.23542 Eigenvalues --- 0.24125 0.25080 0.26046 0.27706 0.29452 Eigenvalues --- 0.33608 0.33971 0.35007 0.35175 0.35184 Eigenvalues --- 0.35189 0.35195 0.35220 0.35241 0.35363 Eigenvalues --- 0.35484 0.35572 0.39764 0.41653 0.41907 Eigenvalues --- 0.41972 0.42367 0.45142 0.45405 0.45867 Eigenvalues --- 0.46064 0.46175 0.46329 0.46824 0.49349 Eigenvalues --- 0.51993 0.54167 0.92090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.81513484D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.52052 -0.52052 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00045648 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91174 -0.00001 0.00002 -0.00003 -0.00001 2.91173 R2 2.87699 -0.00000 -0.00001 -0.00001 -0.00002 2.87697 R3 2.68255 0.00001 0.00000 0.00003 0.00003 2.68258 R4 2.06679 0.00000 0.00001 -0.00000 0.00001 2.06680 R5 2.80223 0.00001 -0.00000 0.00002 0.00001 2.80225 R6 2.31047 -0.00000 0.00000 -0.00000 0.00000 2.31047 R7 2.64563 -0.00000 0.00000 -0.00000 0.00000 2.64563 R8 2.64899 -0.00000 0.00001 -0.00001 -0.00000 2.64899 R9 2.62547 -0.00000 0.00000 -0.00001 -0.00000 2.62546 R10 2.04271 -0.00000 -0.00000 -0.00000 -0.00000 2.04271 R11 2.63013 0.00000 -0.00000 0.00000 0.00000 2.63013 R12 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R13 2.63487 -0.00000 0.00000 -0.00001 -0.00000 2.63487 R14 2.04724 -0.00000 0.00000 -0.00000 -0.00000 2.04724 R15 2.61951 0.00000 -0.00000 0.00000 -0.00000 2.61951 R16 2.04661 -0.00000 0.00000 -0.00000 -0.00000 2.04661 R17 2.04473 -0.00000 -0.00000 0.00000 -0.00000 2.04473 R18 2.63430 0.00001 -0.00001 0.00002 0.00001 2.63431 R19 2.64037 -0.00001 0.00001 -0.00001 -0.00000 2.64036 R20 2.63188 -0.00001 0.00001 -0.00002 -0.00001 2.63187 R21 2.04955 -0.00000 0.00000 -0.00000 0.00000 2.04955 R22 2.62849 0.00000 -0.00001 0.00001 0.00000 2.62849 R23 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R24 2.63339 -0.00001 0.00001 -0.00001 -0.00000 2.63339 R25 2.04730 -0.00000 0.00000 -0.00000 -0.00000 2.04730 R26 2.62659 0.00000 -0.00001 0.00001 0.00000 2.62659 R27 2.04747 -0.00000 0.00000 -0.00000 -0.00000 2.04747 R28 2.04889 -0.00000 0.00000 -0.00000 0.00000 2.04889 R29 1.84134 0.00000 0.00000 0.00000 0.00001 1.84134 A1 1.95199 0.00000 0.00006 0.00001 0.00007 1.95206 A2 1.89475 -0.00000 -0.00001 0.00000 -0.00001 1.89474 A3 1.89315 -0.00000 -0.00005 0.00001 -0.00004 1.89311 A4 1.93802 -0.00000 -0.00003 -0.00001 -0.00004 1.93798 A5 1.89824 0.00000 0.00001 0.00000 0.00001 1.89826 A6 1.88607 0.00000 0.00001 -0.00001 -0.00000 1.88607 A7 2.11364 0.00000 0.00001 -0.00000 0.00001 2.11365 A8 2.04681 0.00000 -0.00002 0.00002 0.00001 2.04682 A9 2.12272 -0.00000 0.00001 -0.00002 -0.00002 2.12270 A10 2.13748 0.00000 0.00001 0.00000 0.00001 2.13749 A11 2.06571 -0.00000 0.00000 -0.00001 -0.00001 2.06570 A12 2.07984 0.00000 -0.00001 0.00001 0.00000 2.07984 A13 2.09927 -0.00000 0.00000 -0.00001 -0.00000 2.09927 A14 2.10744 0.00000 0.00000 0.00000 0.00001 2.10745 A15 2.07644 0.00000 -0.00001 0.00000 -0.00000 2.07643 A16 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A17 2.09042 0.00000 -0.00000 0.00001 0.00000 2.09042 A18 2.09693 -0.00000 0.00000 -0.00001 -0.00000 2.09692 A19 2.09546 0.00000 -0.00000 0.00000 0.00000 2.09546 A20 2.09356 -0.00000 0.00000 -0.00001 -0.00000 2.09355 A21 2.09417 0.00000 -0.00000 0.00000 0.00000 2.09417 A22 2.09372 -0.00000 0.00000 -0.00000 -0.00000 2.09372 A23 2.09594 0.00000 -0.00000 0.00000 0.00000 2.09594 A24 2.09353 0.00000 0.00000 0.00000 0.00000 2.09353 A25 2.10221 -0.00000 0.00000 -0.00000 0.00000 2.10221 A26 2.07608 -0.00000 -0.00000 -0.00001 -0.00001 2.07607 A27 2.10489 0.00000 -0.00000 0.00001 0.00001 2.10489 A28 2.09942 -0.00000 -0.00001 -0.00001 -0.00002 2.09940 A29 2.10529 0.00000 0.00001 0.00002 0.00002 2.10531 A30 2.07782 -0.00000 -0.00000 -0.00000 -0.00000 2.07782 A31 2.10462 0.00000 0.00000 0.00000 0.00000 2.10462 A32 2.09000 -0.00000 0.00000 -0.00002 -0.00001 2.08999 A33 2.08854 0.00000 -0.00001 0.00002 0.00001 2.08855 A34 2.09494 -0.00000 -0.00000 -0.00000 -0.00000 2.09494 A35 2.09081 0.00000 -0.00001 0.00001 0.00000 2.09082 A36 2.09742 -0.00000 0.00001 -0.00001 -0.00000 2.09742 A37 2.08954 0.00000 -0.00000 0.00000 0.00000 2.08954 A38 2.09727 -0.00000 0.00001 -0.00001 0.00000 2.09727 A39 2.09638 0.00000 -0.00001 0.00000 -0.00000 2.09638 A40 2.09698 -0.00000 0.00000 0.00000 0.00000 2.09698 A41 2.09557 0.00000 -0.00001 0.00001 -0.00000 2.09557 A42 2.09063 -0.00000 0.00001 -0.00001 -0.00000 2.09063 A43 2.10247 -0.00000 0.00000 -0.00000 0.00000 2.10247 A44 2.09471 0.00000 -0.00000 0.00001 0.00000 2.09471 A45 2.08599 -0.00000 0.00000 -0.00000 -0.00000 2.08599 A46 1.84115 -0.00000 -0.00001 -0.00001 -0.00001 1.84113 D1 1.18409 0.00000 -0.00010 0.00004 -0.00006 1.18403 D2 -1.95137 0.00000 -0.00017 0.00004 -0.00013 -1.95150 D3 -2.95479 0.00000 -0.00009 0.00003 -0.00006 -2.95485 D4 0.19295 -0.00000 -0.00016 0.00003 -0.00013 0.19281 D5 -0.90937 -0.00000 -0.00012 0.00003 -0.00009 -0.90946 D6 2.23837 -0.00000 -0.00019 0.00002 -0.00016 2.23820 D7 -2.26394 -0.00000 -0.00022 -0.00010 -0.00032 -2.26426 D8 0.91708 -0.00000 -0.00019 -0.00010 -0.00029 0.91679 D9 1.89973 -0.00000 -0.00023 -0.00010 -0.00033 1.89939 D10 -1.20244 -0.00000 -0.00021 -0.00010 -0.00031 -1.20275 D11 -0.17347 0.00000 -0.00024 -0.00008 -0.00032 -0.17379 D12 3.00754 0.00000 -0.00021 -0.00008 -0.00029 3.00725 D13 -0.17473 -0.00000 0.00016 0.00000 0.00016 -0.17457 D14 1.97800 0.00000 0.00022 0.00001 0.00022 1.97823 D15 -2.22467 0.00000 0.00022 -0.00000 0.00022 -2.22446 D16 0.20983 -0.00000 -0.00049 0.00008 -0.00041 0.20942 D17 -2.95101 -0.00000 -0.00047 0.00003 -0.00045 -2.95146 D18 -2.93817 0.00000 -0.00041 0.00008 -0.00034 -2.93850 D19 0.18417 -0.00000 -0.00040 0.00003 -0.00037 0.18380 D20 3.12033 -0.00000 0.00001 -0.00006 -0.00004 3.12029 D21 -0.01216 -0.00000 -0.00002 -0.00008 -0.00011 -0.01226 D22 -0.00186 -0.00000 -0.00000 -0.00001 -0.00001 -0.00187 D23 -3.13435 -0.00000 -0.00004 -0.00003 -0.00007 -3.13442 D24 -3.12836 0.00000 0.00000 0.00004 0.00004 -3.12832 D25 0.01744 0.00000 -0.00001 0.00004 0.00003 0.01746 D26 -0.00537 0.00000 0.00002 -0.00001 0.00001 -0.00536 D27 3.14043 -0.00000 0.00000 -0.00001 -0.00001 3.14042 D28 0.00673 0.00000 -0.00001 0.00001 -0.00000 0.00673 D29 -3.13442 0.00000 -0.00002 0.00002 0.00000 -3.13442 D30 3.13938 0.00000 0.00002 0.00004 0.00006 3.13944 D31 -0.00177 0.00000 0.00002 0.00004 0.00006 -0.00171 D32 -0.00442 0.00000 0.00001 -0.00000 0.00001 -0.00441 D33 3.13791 0.00000 0.00000 0.00002 0.00002 3.13793 D34 3.13673 -0.00000 0.00002 -0.00001 0.00001 3.13674 D35 -0.00413 0.00000 0.00001 0.00001 0.00002 -0.00411 D36 -0.00278 -0.00000 0.00000 -0.00001 -0.00001 -0.00280 D37 3.13987 -0.00000 0.00001 -0.00002 -0.00001 3.13986 D38 3.13807 -0.00000 0.00001 -0.00003 -0.00002 3.13805 D39 -0.00246 -0.00000 0.00002 -0.00004 -0.00002 -0.00248 D40 0.00769 0.00000 -0.00002 0.00002 0.00000 0.00769 D41 -3.13817 0.00000 -0.00000 0.00002 0.00002 -3.13816 D42 -3.13496 0.00000 -0.00002 0.00003 0.00000 -3.13496 D43 0.00236 0.00000 -0.00001 0.00002 0.00002 0.00238 D44 -3.10544 -0.00000 0.00003 -0.00001 0.00002 -3.10541 D45 0.02815 -0.00000 0.00005 -0.00000 0.00005 0.02820 D46 -0.00265 -0.00000 0.00000 -0.00000 -0.00000 -0.00265 D47 3.13094 -0.00000 0.00002 -0.00000 0.00002 3.13096 D48 3.10535 0.00000 -0.00002 0.00000 -0.00002 3.10533 D49 -0.02986 0.00000 -0.00003 0.00001 -0.00002 -0.02989 D50 0.00270 0.00000 0.00000 0.00000 0.00000 0.00270 D51 -3.13251 0.00000 -0.00000 0.00000 0.00000 -3.13251 D52 -0.00008 0.00000 -0.00000 0.00001 0.00000 -0.00008 D53 3.13722 0.00000 0.00000 -0.00000 0.00000 3.13722 D54 -3.13368 0.00000 -0.00002 0.00000 -0.00002 -3.13370 D55 0.00362 0.00000 -0.00001 -0.00000 -0.00002 0.00360 D56 0.00279 0.00000 0.00000 -0.00000 -0.00000 0.00279 D57 -3.14087 0.00000 0.00000 -0.00000 0.00000 -3.14087 D58 -3.13449 0.00000 -0.00001 0.00000 -0.00001 -3.13450 D59 0.00503 0.00000 -0.00001 0.00000 -0.00000 0.00503 D60 -0.00274 -0.00000 0.00001 -0.00000 0.00000 -0.00274 D61 3.14088 0.00000 0.00001 0.00000 0.00001 3.14089 D62 3.14092 -0.00000 0.00000 -0.00000 0.00000 3.14092 D63 0.00135 -0.00000 0.00001 -0.00000 0.00001 0.00136 D64 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 -0.00002 D65 3.13523 -0.00000 -0.00000 -0.00000 -0.00000 3.13522 D66 3.13955 -0.00000 -0.00001 -0.00000 -0.00001 3.13954 D67 -0.00839 -0.00000 -0.00000 -0.00000 -0.00001 -0.00840 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002084 0.001800 NO RMS Displacement 0.000456 0.001200 YES Predicted change in Energy=-2.348632D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021103 0.015310 -0.024882 2 6 0 -0.007482 0.089277 1.513897 3 6 0 1.244389 0.034349 2.306834 4 6 0 2.510334 0.160547 1.722477 5 6 0 3.652883 0.127550 2.512251 6 6 0 3.544235 -0.039471 3.889718 7 6 0 2.287983 -0.168774 4.480665 8 6 0 1.146167 -0.127586 3.695766 9 1 0 0.165979 -0.223686 4.143845 10 1 0 2.203003 -0.300372 5.552297 11 1 0 4.436728 -0.068305 4.503133 12 1 0 4.627598 0.232610 2.052418 13 1 0 2.615480 0.293141 0.654852 14 8 0 -1.101954 0.188088 2.049835 15 6 0 0.467335 -1.354175 -0.518002 16 6 0 1.478830 -1.462969 -1.471066 17 6 0 1.862356 -2.710081 -1.958206 18 6 0 1.235134 -3.861613 -1.494223 19 6 0 0.220892 -3.760802 -0.543921 20 6 0 -0.160277 -2.515138 -0.059211 21 1 0 -0.954672 -2.448089 0.675628 22 1 0 -0.271920 -4.654089 -0.179100 23 1 0 1.532216 -4.832882 -1.871182 24 1 0 2.647264 -2.779453 -2.701836 25 1 0 1.966826 -0.568388 -1.842394 26 8 0 -1.270784 0.338027 -0.516850 27 1 0 -1.850192 0.357139 0.266330 28 1 0 0.722758 0.768251 -0.394943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540821 0.000000 3 C 2.633190 1.482885 0.000000 4 C 3.044770 2.527446 1.400005 0.000000 5 C 4.431644 3.794265 2.419034 1.389335 0.000000 6 C 5.266836 4.275021 2.792896 2.409542 1.391803 7 C 5.047038 3.759982 2.419895 2.786664 2.413590 8 C 3.889654 2.477597 1.401786 2.416162 2.783779 9 H 4.178085 2.654178 2.145731 3.392146 3.865742 10 H 5.997105 4.620254 3.400590 3.869679 3.395165 11 H 6.325161 5.358299 3.876248 3.390489 2.148577 12 H 5.057884 4.668460 3.398550 2.144030 1.082845 13 H 2.696298 2.767571 2.162385 1.080953 2.133906 14 O 2.365494 1.222646 2.365377 3.627195 4.777653 15 C 1.522426 2.537246 3.242146 3.389391 4.639575 16 C 2.530163 3.678124 4.070559 3.728072 4.808645 17 C 3.815195 4.836134 5.109241 4.712516 5.589555 18 C 4.320112 5.118829 5.443035 5.305757 6.149045 19 C 3.816849 4.371484 4.855669 5.074946 6.019803 20 C 2.537172 3.046471 3.751151 4.179218 5.304376 21 H 2.740654 2.835152 3.695835 4.461742 5.588977 22 H 4.681126 5.043380 5.519104 5.876874 6.746222 23 H 5.403448 6.169041 6.420950 6.229401 6.951086 24 H 4.676912 5.748886 5.913739 5.313840 6.053812 25 H 2.725783 3.949064 4.254562 3.679002 4.721234 26 O 1.419560 2.404525 3.793614 4.398061 5.784657 27 H 1.924421 2.241373 3.720790 4.601434 5.948168 28 H 1.093702 2.153584 2.847860 2.836935 4.177069 6 7 8 9 10 6 C 0.000000 7 C 1.394312 0.000000 8 C 2.407512 1.386185 0.000000 9 H 3.392806 2.149271 1.082025 0.000000 10 H 2.152009 1.083020 2.143237 2.477717 0.000000 11 H 1.083352 2.151210 3.388680 4.288652 2.478736 12 H 2.150203 3.395775 3.866613 4.948567 4.290907 13 H 3.381948 3.867488 3.403388 4.294210 4.950491 14 O 5.002403 4.186641 2.804066 2.482356 4.840307 15 C 5.533874 5.450377 4.440853 4.806417 6.400904 16 C 5.918636 6.144329 5.346968 5.898019 7.155675 17 C 6.645231 6.935306 6.256964 6.804034 7.894960 18 C 6.994822 7.102453 6.394283 6.794513 7.954410 19 C 6.674584 6.513218 5.659623 5.872764 7.284725 20 C 5.953686 5.666558 4.637569 4.798215 6.479143 21 H 6.030919 5.494397 4.349654 4.269936 6.193989 22 H 7.239684 6.955902 6.124931 6.205488 7.611111 23 H 7.759702 7.916505 7.299298 7.700119 8.723625 24 H 7.194487 7.650690 7.086254 7.716999 8.629827 25 H 5.968675 6.343809 5.615960 6.260745 7.403314 26 O 6.537948 6.156040 4.878993 4.909367 7.022057 27 H 6.510460 5.929730 4.579755 4.408790 6.693441 28 H 5.193407 5.205718 4.209002 4.679160 6.221152 11 12 13 14 15 11 H 0.000000 12 H 2.476486 0.000000 13 H 4.272804 2.450606 0.000000 14 O 6.063119 5.729726 3.971943 0.000000 15 C 6.528502 5.141278 2.950214 3.381573 0.000000 16 C 6.810676 5.020425 2.982519 4.667246 1.394019 17 C 7.440113 5.691318 4.051495 5.766360 2.420485 18 C 7.785092 6.391411 4.877075 5.867061 2.798172 19 C 7.541921 6.489020 4.858556 4.906243 2.419351 20 C 6.923469 5.910401 4.012623 3.555595 1.397219 21 H 7.027116 6.343772 4.501196 2.976502 2.154880 22 H 8.069950 7.270817 5.788579 5.394792 3.398645 23 H 8.471675 7.115844 5.816392 6.893719 3.881555 24 H 7.903422 5.966337 4.550736 6.741017 3.398917 25 H 6.827607 4.784440 2.720151 5.013892 2.149406 26 O 7.611901 6.434529 4.059305 2.576598 2.425822 27 H 7.593212 6.720668 4.482998 1.941476 2.985751 28 H 6.203592 4.639425 2.215897 3.105335 2.141279 16 17 18 19 20 16 C 0.000000 17 C 1.392726 0.000000 18 C 2.411103 1.390940 0.000000 19 C 2.778857 2.408032 1.393529 0.000000 20 C 2.405633 2.781228 2.412349 1.389933 0.000000 21 H 3.391267 3.865407 3.391394 2.143004 1.084226 22 H 3.862325 3.391094 2.151460 1.083476 2.145216 23 H 3.394003 2.150081 1.083383 2.151871 3.394070 24 H 2.147828 1.083457 2.150235 3.392186 3.864663 25 H 1.084573 2.147365 3.391449 3.863396 3.390302 26 O 3.422645 4.602721 4.987170 4.361907 3.095676 27 H 4.172976 5.304659 5.515129 4.680100 3.348397 28 H 2.589986 3.980109 4.786083 4.559209 3.416593 21 22 23 24 25 21 H 0.000000 22 H 2.462346 0.000000 23 H 4.284634 2.479922 0.000000 24 H 4.948839 4.289533 2.479897 0.000000 25 H 4.290555 4.946866 4.286680 2.467882 0.000000 26 O 3.047027 5.102258 6.035671 5.462962 3.613970 27 H 2.973010 5.272738 6.553317 6.235008 4.457908 28 H 3.782160 5.517042 5.848692 4.648837 2.330113 26 27 28 26 O 0.000000 27 H 0.974396 0.000000 28 H 2.043077 2.688190 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 -0.686674 1.279673 -0.876646 2 6 0 0.621358 1.424124 -0.075201 3 6 0 1.631080 0.338312 -0.054733 4 6 0 1.581592 -0.750698 -0.933154 5 6 0 2.566168 -1.730025 -0.890986 6 6 0 3.603786 -1.636831 0.031932 7 6 0 3.660223 -0.557460 0.912773 8 6 0 2.683736 0.425330 0.866868 9 1 0 2.719160 1.269036 1.543390 10 1 0 4.466553 -0.485333 1.632191 11 1 0 4.368532 -2.403451 0.065237 12 1 0 2.523479 -2.565353 -1.578706 13 1 0 0.785096 -0.839915 -1.658478 14 8 0 0.786421 2.464785 0.544993 15 6 0 -1.600799 0.217167 -0.282308 16 6 0 -2.142901 -0.777948 -1.094194 17 6 0 -3.013906 -1.727475 -0.565580 18 6 0 -3.350347 -1.688847 0.783505 19 6 0 -2.815080 -0.695204 1.600870 20 6 0 -1.946067 0.251433 1.071146 21 1 0 -1.540258 1.023590 1.715072 22 1 0 -3.073864 -0.659459 2.652380 23 1 0 -4.027155 -2.426796 1.197125 24 1 0 -3.430959 -2.492840 -1.209134 25 1 0 -1.890378 -0.809199 -2.148497 26 8 0 -1.333077 2.542844 -0.918048 27 1 0 -0.844955 3.105652 -0.290011 28 1 0 -0.435026 0.993731 -1.901876 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8146547 0.3798664 0.3134511 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 1011.0029023953 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= 1.50D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/630952/Gau-19897.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000002 -0.000032 0.000035 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14061675. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 359. Iteration 1 A*A^-1 deviation from orthogonality is 5.15D-15 for 2129 1430. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 359. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2129 1430. Error on total polarization charges = 0.01776 SCF Done: E(RB3LYP) = -691.375393395 A.U. after 8 cycles NFock= 8 Conv=0.34D-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 0.000008365 0.000001001 0.000008298 2 6 -0.000004552 0.000001773 -0.000010414 3 6 0.000005869 -0.000002397 0.000005692 4 6 0.000000520 0.000000564 0.000001702 5 6 -0.000001591 -0.000002639 0.000000083 6 6 -0.000003463 -0.000003909 0.000004243 7 6 0.000001140 -0.000001712 0.000000770 8 6 -0.000002741 -0.000001760 -0.000000597 9 1 -0.000001172 -0.000000932 -0.000001295 10 1 -0.000002330 -0.000004068 0.000000538 11 1 -0.000001340 -0.000003320 0.000001726 12 1 0.000000284 -0.000002485 0.000003819 13 1 0.000000564 -0.000002250 0.000001466 14 8 -0.000000110 0.000000552 0.000000154 15 6 -0.000007179 -0.000001802 0.000004450 16 6 0.000008663 -0.000006459 -0.000007309 17 6 0.000001160 0.000012380 -0.000000025 18 6 -0.000007133 -0.000002255 0.000003825 19 6 0.000004415 -0.000003040 -0.000007511 20 6 0.000001108 0.000008574 -0.000001504 21 1 -0.000000695 0.000000887 -0.000002716 22 1 -0.000001806 0.000002269 -0.000002822 23 1 0.000000088 0.000002142 -0.000002183 24 1 0.000000733 -0.000000037 0.000000145 25 1 0.000000475 0.000001969 0.000001680 26 8 -0.000003699 0.000002062 -0.000002437 27 1 0.000002721 0.000003372 -0.000001234 28 1 0.000001705 0.000001521 0.000001455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012380 RMS 0.000003803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006912 RMS 0.000001480 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 DE= 2.23D-08 DEPred=-2.35D-09 R=-9.49D+00 Trust test=-9.49D+00 RLast= 1.20D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 1 1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00149 0.00205 0.00392 0.01284 0.01452 Eigenvalues --- 0.01734 0.01906 0.02046 0.02075 0.02111 Eigenvalues --- 0.02115 0.02124 0.02134 0.02138 0.02141 Eigenvalues --- 0.02144 0.02146 0.02149 0.02152 0.02154 Eigenvalues --- 0.02161 0.02172 0.03756 0.06245 0.06989 Eigenvalues --- 0.08502 0.15335 0.15686 0.15996 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16009 0.16084 Eigenvalues --- 0.16181 0.16709 0.18723 0.20409 0.21891 Eigenvalues --- 0.22004 0.22016 0.22067 0.22736 0.23542 Eigenvalues --- 0.23560 0.25072 0.25943 0.26573 0.29671 Eigenvalues --- 0.33324 0.33995 0.35008 0.35177 0.35184 Eigenvalues --- 0.35189 0.35195 0.35221 0.35241 0.35361 Eigenvalues --- 0.35503 0.35575 0.39719 0.41647 0.41883 Eigenvalues --- 0.41932 0.42355 0.44401 0.45416 0.45583 Eigenvalues --- 0.45928 0.46108 0.46293 0.46721 0.46819 Eigenvalues --- 0.51154 0.54323 0.92149 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-9.77906848D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.35585 -0.35585 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00014302 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 2.91173 -0.00001 -0.00000 -0.00002 -0.00003 2.91170 R2 2.87697 0.00000 -0.00001 -0.00000 -0.00001 2.87696 R3 2.68258 0.00000 0.00001 0.00001 0.00002 2.68260 R4 2.06680 -0.00000 0.00000 0.00000 0.00000 2.06680 R5 2.80225 0.00000 0.00000 0.00001 0.00002 2.80226 R6 2.31047 0.00000 0.00000 0.00000 0.00000 2.31047 R7 2.64563 -0.00000 0.00000 -0.00000 -0.00000 2.64563 R8 2.64899 -0.00000 -0.00000 -0.00000 -0.00000 2.64899 R9 2.62546 -0.00000 -0.00000 -0.00000 -0.00000 2.62546 R10 2.04271 -0.00000 -0.00000 0.00000 0.00000 2.04271 R11 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R12 2.04628 -0.00000 -0.00000 -0.00000 -0.00000 2.04628 R13 2.63487 -0.00000 -0.00000 -0.00000 -0.00000 2.63486 R14 2.04724 -0.00000 -0.00000 -0.00000 -0.00000 2.04724 R15 2.61951 0.00000 -0.00000 0.00000 0.00000 2.61951 R16 2.04661 -0.00000 -0.00000 -0.00000 -0.00000 2.04661 R17 2.04473 -0.00000 -0.00000 -0.00000 -0.00000 2.04473 R18 2.63431 0.00001 0.00000 0.00001 0.00002 2.63433 R19 2.64036 -0.00000 -0.00000 -0.00001 -0.00001 2.64035 R20 2.63187 -0.00001 -0.00000 -0.00001 -0.00002 2.63185 R21 2.04955 -0.00000 0.00000 -0.00000 -0.00000 2.04955 R22 2.62849 0.00000 0.00000 0.00001 0.00001 2.62851 R23 2.04744 -0.00000 -0.00000 -0.00000 -0.00000 2.04744 R24 2.63339 -0.00001 -0.00000 -0.00001 -0.00001 2.63338 R25 2.04730 -0.00000 -0.00000 -0.00000 -0.00000 2.04730 R26 2.62659 0.00000 0.00000 0.00001 0.00001 2.62660 R27 2.04747 -0.00000 -0.00000 -0.00000 -0.00000 2.04747 R28 2.04889 -0.00000 0.00000 -0.00000 -0.00000 2.04889 R29 1.84134 -0.00000 0.00000 -0.00000 0.00000 1.84134 A1 1.95206 0.00000 0.00003 0.00001 0.00003 1.95209 A2 1.89474 -0.00000 -0.00000 -0.00000 -0.00000 1.89474 A3 1.89311 -0.00000 -0.00002 -0.00001 -0.00002 1.89309 A4 1.93798 -0.00000 -0.00001 -0.00000 -0.00002 1.93796 A5 1.89826 0.00000 0.00000 0.00000 0.00001 1.89826 A6 1.88607 0.00000 -0.00000 0.00000 0.00000 1.88607 A7 2.11365 -0.00000 0.00000 -0.00001 -0.00000 2.11364 A8 2.04682 0.00000 0.00000 0.00001 0.00001 2.04683 A9 2.12270 -0.00000 -0.00001 0.00000 -0.00001 2.12270 A10 2.13749 -0.00000 0.00000 -0.00001 -0.00000 2.13748 A11 2.06570 -0.00000 -0.00000 0.00000 -0.00000 2.06570 A12 2.07984 0.00000 0.00000 0.00001 0.00001 2.07984 A13 2.09927 -0.00000 -0.00000 -0.00000 -0.00001 2.09926 A14 2.10745 -0.00000 0.00000 -0.00000 -0.00000 2.10745 A15 2.07643 0.00000 -0.00000 0.00001 0.00001 2.07644 A16 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A17 2.09042 0.00000 0.00000 0.00001 0.00001 2.09042 A18 2.09692 -0.00000 -0.00000 -0.00001 -0.00001 2.09692 A19 2.09546 0.00000 0.00000 0.00000 0.00000 2.09546 A20 2.09355 -0.00000 -0.00000 -0.00001 -0.00001 2.09355 A21 2.09417 0.00000 0.00000 0.00000 0.00000 2.09418 A22 2.09372 -0.00000 -0.00000 -0.00000 -0.00000 2.09371 A23 2.09594 0.00000 0.00000 0.00000 0.00000 2.09594 A24 2.09353 0.00000 0.00000 0.00000 0.00000 2.09353 A25 2.10221 -0.00000 0.00000 -0.00000 -0.00000 2.10221 A26 2.07607 -0.00000 -0.00000 -0.00000 -0.00001 2.07607 A27 2.10489 0.00000 0.00000 0.00001 0.00001 2.10490 A28 2.09940 -0.00000 -0.00001 -0.00001 -0.00001 2.09939 A29 2.10531 0.00000 0.00001 0.00001 0.00002 2.10532 A30 2.07782 -0.00000 -0.00000 -0.00000 -0.00000 2.07782 A31 2.10462 0.00000 0.00000 -0.00000 0.00000 2.10462 A32 2.08999 -0.00000 -0.00000 -0.00001 -0.00002 2.08997 A33 2.08855 0.00000 0.00000 0.00001 0.00002 2.08856 A34 2.09494 -0.00000 -0.00000 -0.00000 -0.00000 2.09494 A35 2.09082 0.00000 0.00000 0.00001 0.00001 2.09083 A36 2.09742 -0.00000 -0.00000 -0.00001 -0.00001 2.09741 A37 2.08954 0.00000 0.00000 0.00000 0.00000 2.08954 A38 2.09727 -0.00000 0.00000 -0.00001 -0.00001 2.09726 A39 2.09638 0.00000 -0.00000 0.00000 0.00000 2.09638 A40 2.09698 -0.00000 0.00000 -0.00000 -0.00000 2.09698 A41 2.09557 0.00000 -0.00000 0.00000 0.00000 2.09558 A42 2.09063 -0.00000 -0.00000 -0.00000 -0.00000 2.09062 A43 2.10247 -0.00000 0.00000 0.00000 0.00000 2.10247 A44 2.09471 0.00000 0.00000 0.00000 0.00000 2.09472 A45 2.08599 -0.00000 -0.00000 -0.00000 -0.00000 2.08598 A46 1.84113 -0.00000 -0.00001 -0.00001 -0.00001 1.84112 D1 1.18403 0.00000 -0.00002 -0.00001 -0.00003 1.18400 D2 -1.95150 0.00000 -0.00005 -0.00002 -0.00007 -1.95156 D3 -2.95485 0.00000 -0.00002 -0.00001 -0.00004 -2.95488 D4 0.19281 0.00000 -0.00005 -0.00002 -0.00007 0.19274 D5 -0.90946 -0.00000 -0.00003 -0.00002 -0.00005 -0.90950 D6 2.23820 -0.00000 -0.00006 -0.00002 -0.00008 2.23812 D7 -2.26426 -0.00000 -0.00011 0.00001 -0.00010 -2.26436 D8 0.91679 -0.00000 -0.00010 0.00000 -0.00010 0.91669 D9 1.89939 0.00000 -0.00012 0.00001 -0.00011 1.89928 D10 -1.20275 0.00000 -0.00011 0.00000 -0.00011 -1.20286 D11 -0.17379 0.00000 -0.00011 0.00001 -0.00011 -0.17390 D12 3.00725 0.00000 -0.00010 0.00000 -0.00010 3.00715 D13 -0.17457 0.00000 0.00006 0.00008 0.00014 -0.17443 D14 1.97823 0.00000 0.00008 0.00009 0.00017 1.97839 D15 -2.22446 0.00000 0.00008 0.00009 0.00017 -2.22429 D16 0.20942 0.00000 -0.00015 0.00005 -0.00010 0.20932 D17 -2.95146 -0.00000 -0.00016 0.00004 -0.00012 -2.95158 D18 -2.93850 0.00000 -0.00012 0.00006 -0.00006 -2.93857 D19 0.18380 -0.00000 -0.00013 0.00004 -0.00009 0.18371 D20 3.12029 -0.00000 -0.00002 -0.00003 -0.00005 3.12024 D21 -0.01226 -0.00000 -0.00004 -0.00004 -0.00008 -0.01234 D22 -0.00187 -0.00000 -0.00000 -0.00002 -0.00002 -0.00189 D23 -3.13442 -0.00000 -0.00003 -0.00003 -0.00005 -3.13447 D24 -3.12832 0.00000 0.00002 0.00002 0.00004 -3.12828 D25 0.01746 0.00000 0.00001 0.00002 0.00003 0.01749 D26 -0.00536 0.00000 0.00000 0.00001 0.00001 -0.00534 D27 3.14042 0.00000 -0.00000 0.00000 0.00000 3.14042 D28 0.00673 0.00000 -0.00000 0.00001 0.00001 0.00674 D29 -3.13442 0.00000 0.00000 0.00001 0.00001 -3.13441 D30 3.13944 0.00000 0.00002 0.00002 0.00004 3.13948 D31 -0.00171 0.00000 0.00002 0.00002 0.00005 -0.00166 D32 -0.00441 0.00000 0.00000 0.00001 0.00001 -0.00440 D33 3.13793 0.00000 0.00001 0.00001 0.00001 3.13794 D34 3.13674 0.00000 0.00000 0.00000 0.00001 3.13675 D35 -0.00411 0.00000 0.00001 0.00000 0.00001 -0.00410 D36 -0.00280 -0.00000 -0.00000 -0.00002 -0.00002 -0.00281 D37 3.13986 -0.00000 -0.00000 -0.00002 -0.00002 3.13983 D38 3.13805 -0.00000 -0.00001 -0.00001 -0.00002 3.13803 D39 -0.00248 -0.00000 -0.00001 -0.00002 -0.00003 -0.00250 D40 0.00769 0.00000 0.00000 0.00001 0.00001 0.00770 D41 -3.13816 0.00000 0.00001 0.00001 0.00002 -3.13814 D42 -3.13496 0.00000 0.00000 0.00001 0.00001 -3.13495 D43 0.00238 0.00000 0.00001 0.00002 0.00002 0.00240 D44 -3.10541 -0.00000 0.00001 -0.00000 0.00001 -3.10540 D45 0.02820 -0.00000 0.00002 -0.00001 0.00001 0.02821 D46 -0.00265 -0.00000 -0.00000 0.00000 0.00000 -0.00265 D47 3.13096 -0.00000 0.00001 -0.00000 0.00001 3.13096 D48 3.10533 0.00000 -0.00001 0.00000 -0.00001 3.10532 D49 -0.02989 0.00000 -0.00001 0.00001 -0.00000 -0.02989 D50 0.00270 0.00000 0.00000 -0.00000 -0.00000 0.00270 D51 -3.13251 0.00000 0.00000 0.00000 0.00000 -3.13251 D52 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D53 3.13722 0.00000 0.00000 -0.00000 0.00000 3.13722 D54 -3.13370 0.00000 -0.00001 0.00000 -0.00001 -3.13370 D55 0.00360 0.00000 -0.00001 0.00000 -0.00000 0.00360 D56 0.00279 0.00000 -0.00000 0.00000 0.00000 0.00279 D57 -3.14087 0.00000 0.00000 0.00001 0.00001 -3.14086 D58 -3.13450 0.00000 -0.00000 -0.00000 -0.00000 -3.13450 D59 0.00503 0.00000 -0.00000 0.00000 0.00000 0.00503 D60 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D61 3.14089 -0.00000 0.00000 -0.00000 0.00000 3.14089 D62 3.14092 -0.00000 0.00000 -0.00001 -0.00001 3.14091 D63 0.00136 -0.00000 0.00000 -0.00001 -0.00000 0.00135 D64 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00002 D65 3.13522 -0.00000 -0.00000 -0.00000 -0.00001 3.13522 D66 3.13954 0.00000 -0.00000 0.00000 -0.00000 3.13954 D67 -0.00840 -0.00000 -0.00000 -0.00000 -0.00001 -0.00840 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000718 0.001800 YES RMS Displacement 0.000143 0.001200 YES Predicted change in Energy=-8.955567D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5408 -DE/DX = 0.0 ! ! R2 R(1,15) 1.5224 -DE/DX = 0.0 ! ! R3 R(1,26) 1.4196 -DE/DX = 0.0 ! ! R4 R(1,28) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4829 -DE/DX = 0.0 ! ! R6 R(2,14) 1.2226 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4018 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3893 -DE/DX = 0.0 ! ! R10 R(4,13) 1.081 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3918 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0828 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3943 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0834 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3862 -DE/DX = 0.0 ! ! R16 R(7,10) 1.083 -DE/DX = 0.0 ! ! R17 R(8,9) 1.082 -DE/DX = 0.0 ! ! R18 R(15,16) 1.394 -DE/DX = 0.0 ! ! R19 R(15,20) 1.3972 -DE/DX = 0.0 ! ! R20 R(16,17) 1.3927 -DE/DX = 0.0 ! ! R21 R(16,25) 1.0846 -DE/DX = 0.0 ! ! R22 R(17,18) 1.3909 -DE/DX = 0.0 ! ! R23 R(17,24) 1.0835 -DE/DX = 0.0 ! ! R24 R(18,19) 1.3935 -DE/DX = 0.0 ! ! R25 R(18,23) 1.0834 -DE/DX = 0.0 ! ! R26 R(19,20) 1.3899 -DE/DX = 0.0 ! ! R27 R(19,22) 1.0835 -DE/DX = 0.0 ! ! R28 R(20,21) 1.0842 -DE/DX = 0.0 ! ! R29 R(26,27) 0.9744 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.8449 -DE/DX = 0.0 ! ! A2 A(2,1,26) 108.5606 -DE/DX = 0.0 ! ! A3 A(2,1,28) 108.4672 -DE/DX = 0.0 ! ! A4 A(15,1,26) 111.0382 -DE/DX = 0.0 ! ! A5 A(15,1,28) 108.7621 -DE/DX = 0.0 ! ! A6 A(26,1,28) 108.0637 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.1029 -DE/DX = 0.0 ! ! A8 A(1,2,14) 117.2742 -DE/DX = 0.0 ! ! A9 A(3,2,14) 121.6219 -DE/DX = 0.0 ! ! A10 A(2,3,4) 122.469 -DE/DX = 0.0 ! ! A11 A(2,3,8) 118.356 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.166 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.2791 -DE/DX = 0.0 ! ! A14 A(3,4,13) 120.7481 -DE/DX = 0.0 ! ! A15 A(5,4,13) 118.9709 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.083 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.7721 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.1449 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.0611 -DE/DX = 0.0 ! ! A20 A(5,6,11) 119.9518 -DE/DX = 0.0 ! ! A21 A(7,6,11) 119.9871 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.9611 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.0884 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.9506 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.4478 -DE/DX = 0.0 ! ! A26 A(3,8,9) 118.9502 -DE/DX = 0.0 ! ! A27 A(7,8,9) 120.6015 -DE/DX = 0.0 ! ! A28 A(1,15,16) 120.2867 -DE/DX = 0.0 ! ! A29 A(1,15,20) 120.6252 -DE/DX = 0.0 ! ! A30 A(16,15,20) 119.0502 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.5859 -DE/DX = 0.0 ! ! A32 A(15,16,25) 119.7475 -DE/DX = 0.0 ! ! A33 A(17,16,25) 119.665 -DE/DX = 0.0 ! ! A34 A(16,17,18) 120.0311 -DE/DX = 0.0 ! ! A35 A(16,17,24) 119.795 -DE/DX = 0.0 ! ! A36 A(18,17,24) 120.1735 -DE/DX = 0.0 ! ! A37 A(17,18,19) 119.7217 -DE/DX = 0.0 ! ! A38 A(17,18,23) 120.1647 -DE/DX = 0.0 ! ! A39 A(19,18,23) 120.1135 -DE/DX = 0.0 ! ! A40 A(18,19,20) 120.1483 -DE/DX = 0.0 ! ! A41 A(18,19,22) 120.0675 -DE/DX = 0.0 ! ! A42 A(20,19,22) 119.7841 -DE/DX = 0.0 ! ! A43 A(15,20,19) 120.4624 -DE/DX = 0.0 ! ! A44 A(15,20,21) 120.0183 -DE/DX = 0.0 ! ! A45 A(19,20,21) 119.5183 -DE/DX = 0.0 ! ! A46 A(1,26,27) 105.4893 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 67.8399 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -111.8125 -DE/DX = 0.0 ! ! D3 D(26,1,2,3) -169.3003 -DE/DX = 0.0 ! ! D4 D(26,1,2,14) 11.0473 -DE/DX = 0.0 ! ! D5 D(28,1,2,3) -52.108 -DE/DX = 0.0 ! ! D6 D(28,1,2,14) 128.2396 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) -129.7323 -DE/DX = 0.0 ! ! D8 D(2,1,15,20) 52.5281 -DE/DX = 0.0 ! ! D9 D(26,1,15,16) 108.8272 -DE/DX = 0.0 ! ! D10 D(26,1,15,20) -68.9125 -DE/DX = 0.0 ! ! D11 D(28,1,15,16) -9.9574 -DE/DX = 0.0 ! ! D12 D(28,1,15,20) 172.3029 -DE/DX = 0.0 ! ! D13 D(2,1,26,27) -10.0019 -DE/DX = 0.0 ! ! D14 D(15,1,26,27) 113.3439 -DE/DX = 0.0 ! ! D15 D(28,1,26,27) -127.4519 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 11.999 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -169.1061 -DE/DX = 0.0 ! ! D18 D(14,2,3,4) -168.3639 -DE/DX = 0.0 ! ! D19 D(14,2,3,8) 10.5311 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 178.7793 -DE/DX = 0.0 ! ! D21 D(2,3,4,13) -0.7027 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) -0.107 -DE/DX = 0.0 ! ! D23 D(8,3,4,13) -179.589 -DE/DX = 0.0 ! ! D24 D(2,3,8,7) -179.2393 -DE/DX = 0.0 ! ! D25 D(2,3,8,9) 1.0006 -DE/DX = 0.0 ! ! D26 D(4,3,8,7) -0.3069 -DE/DX = 0.0 ! ! D27 D(4,3,8,9) 179.9329 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 0.3856 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) -179.5892 -DE/DX = 0.0 ! ! D30 D(13,4,5,6) 179.8767 -DE/DX = 0.0 ! ! D31 D(13,4,5,12) -0.098 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -0.2527 -DE/DX = 0.0 ! ! D33 D(4,5,6,11) 179.7899 -DE/DX = 0.0 ! ! D34 D(12,5,6,7) 179.722 -DE/DX = 0.0 ! ! D35 D(12,5,6,11) -0.2354 -DE/DX = 0.0 ! ! D36 D(5,6,7,8) -0.1601 -DE/DX = 0.0 ! ! D37 D(5,6,7,10) 179.9006 -DE/DX = 0.0 ! ! D38 D(11,6,7,8) 179.7972 -DE/DX = 0.0 ! ! D39 D(11,6,7,10) -0.142 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) 0.4407 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) -179.8031 -DE/DX = 0.0 ! ! D42 D(10,7,8,3) -179.6199 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 0.1362 -DE/DX = 0.0 ! ! D44 D(1,15,16,17) -177.927 -DE/DX = 0.0 ! ! D45 D(1,15,16,25) 1.6157 -DE/DX = 0.0 ! ! D46 D(20,15,16,17) -0.1519 -DE/DX = 0.0 ! ! D47 D(20,15,16,25) 179.3907 -DE/DX = 0.0 ! ! D48 D(1,15,20,19) 177.9221 -DE/DX = 0.0 ! ! D49 D(1,15,20,21) -1.7124 -DE/DX = 0.0 ! ! D50 D(16,15,20,19) 0.1548 -DE/DX = 0.0 ! ! D51 D(16,15,20,21) -179.4797 -DE/DX = 0.0 ! ! D52 D(15,16,17,18) -0.0046 -DE/DX = 0.0 ! ! D53 D(15,16,17,24) 179.7495 -DE/DX = 0.0 ! ! D54 D(25,16,17,18) -179.5476 -DE/DX = 0.0 ! ! D55 D(25,16,17,24) 0.2065 -DE/DX = 0.0 ! ! D56 D(16,17,18,19) 0.1597 -DE/DX = 0.0 ! ! D57 D(16,17,18,23) -179.9585 -DE/DX = 0.0 ! ! D58 D(24,17,18,19) -179.5935 -DE/DX = 0.0 ! ! D59 D(24,17,18,23) 0.2883 -DE/DX = 0.0 ! ! D60 D(17,18,19,20) -0.1568 -DE/DX = 0.0 ! ! D61 D(17,18,19,22) 179.9597 -DE/DX = 0.0 ! ! D62 D(23,18,19,20) 179.9613 -DE/DX = 0.0 ! ! D63 D(23,18,19,22) 0.0778 -DE/DX = 0.0 ! ! D64 D(18,19,20,15) -0.0013 -DE/DX = 0.0 ! ! D65 D(18,19,20,21) 179.635 -DE/DX = 0.0 ! ! D66 D(22,19,20,15) 179.8826 -DE/DX = 0.0 ! ! D67 D(22,19,20,21) -0.4811 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021103 0.015310 -0.024882 2 6 0 -0.007482 0.089277 1.513897 3 6 0 1.244389 0.034349 2.306834 4 6 0 2.510334 0.160547 1.722477 5 6 0 3.652883 0.127550 2.512251 6 6 0 3.544235 -0.039471 3.889718 7 6 0 2.287983 -0.168774 4.480665 8 6 0 1.146167 -0.127586 3.695766 9 1 0 0.165979 -0.223686 4.143845 10 1 0 2.203003 -0.300372 5.552297 11 1 0 4.436728 -0.068305 4.503133 12 1 0 4.627598 0.232610 2.052418 13 1 0 2.615480 0.293141 0.654852 14 8 0 -1.101954 0.188088 2.049835 15 6 0 0.467335 -1.354175 -0.518002 16 6 0 1.478830 -1.462969 -1.471066 17 6 0 1.862356 -2.710081 -1.958206 18 6 0 1.235134 -3.861613 -1.494223 19 6 0 0.220892 -3.760802 -0.543921 20 6 0 -0.160277 -2.515138 -0.059211 21 1 0 -0.954672 -2.448089 0.675628 22 1 0 -0.271920 -4.654089 -0.179100 23 1 0 1.532216 -4.832882 -1.871182 24 1 0 2.647264 -2.779453 -2.701836 25 1 0 1.966826 -0.568388 -1.842394 26 8 0 -1.270784 0.338027 -0.516850 27 1 0 -1.850192 0.357139 0.266330 28 1 0 0.722758 0.768251 -0.394943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540821 0.000000 3 C 2.633190 1.482885 0.000000 4 C 3.044770 2.527446 1.400005 0.000000 5 C 4.431644 3.794265 2.419034 1.389335 0.000000 6 C 5.266836 4.275021 2.792896 2.409542 1.391803 7 C 5.047038 3.759982 2.419895 2.786664 2.413590 8 C 3.889654 2.477597 1.401786 2.416162 2.783779 9 H 4.178085 2.654178 2.145731 3.392146 3.865742 10 H 5.997105 4.620254 3.400590 3.869679 3.395165 11 H 6.325161 5.358299 3.876248 3.390489 2.148577 12 H 5.057884 4.668460 3.398550 2.144030 1.082845 13 H 2.696298 2.767571 2.162385 1.080953 2.133906 14 O 2.365494 1.222646 2.365377 3.627195 4.777653 15 C 1.522426 2.537246 3.242146 3.389391 4.639575 16 C 2.530163 3.678124 4.070559 3.728072 4.808645 17 C 3.815195 4.836134 5.109241 4.712516 5.589555 18 C 4.320112 5.118829 5.443035 5.305757 6.149045 19 C 3.816849 4.371484 4.855669 5.074946 6.019803 20 C 2.537172 3.046471 3.751151 4.179218 5.304376 21 H 2.740654 2.835152 3.695835 4.461742 5.588977 22 H 4.681126 5.043380 5.519104 5.876874 6.746222 23 H 5.403448 6.169041 6.420950 6.229401 6.951086 24 H 4.676912 5.748886 5.913739 5.313840 6.053812 25 H 2.725783 3.949064 4.254562 3.679002 4.721234 26 O 1.419560 2.404525 3.793614 4.398061 5.784657 27 H 1.924421 2.241373 3.720790 4.601434 5.948168 28 H 1.093702 2.153584 2.847860 2.836935 4.177069 6 7 8 9 10 6 C 0.000000 7 C 1.394312 0.000000 8 C 2.407512 1.386185 0.000000 9 H 3.392806 2.149271 1.082025 0.000000 10 H 2.152009 1.083020 2.143237 2.477717 0.000000 11 H 1.083352 2.151210 3.388680 4.288652 2.478736 12 H 2.150203 3.395775 3.866613 4.948567 4.290907 13 H 3.381948 3.867488 3.403388 4.294210 4.950491 14 O 5.002403 4.186641 2.804066 2.482356 4.840307 15 C 5.533874 5.450377 4.440853 4.806417 6.400904 16 C 5.918636 6.144329 5.346968 5.898019 7.155675 17 C 6.645231 6.935306 6.256964 6.804034 7.894960 18 C 6.994822 7.102453 6.394283 6.794513 7.954410 19 C 6.674584 6.513218 5.659623 5.872764 7.284725 20 C 5.953686 5.666558 4.637569 4.798215 6.479143 21 H 6.030919 5.494397 4.349654 4.269936 6.193989 22 H 7.239684 6.955902 6.124931 6.205488 7.611111 23 H 7.759702 7.916505 7.299298 7.700119 8.723625 24 H 7.194487 7.650690 7.086254 7.716999 8.629827 25 H 5.968675 6.343809 5.615960 6.260745 7.403314 26 O 6.537948 6.156040 4.878993 4.909367 7.022057 27 H 6.510460 5.929730 4.579755 4.408790 6.693441 28 H 5.193407 5.205718 4.209002 4.679160 6.221152 11 12 13 14 15 11 H 0.000000 12 H 2.476486 0.000000 13 H 4.272804 2.450606 0.000000 14 O 6.063119 5.729726 3.971943 0.000000 15 C 6.528502 5.141278 2.950214 3.381573 0.000000 16 C 6.810676 5.020425 2.982519 4.667246 1.394019 17 C 7.440113 5.691318 4.051495 5.766360 2.420485 18 C 7.785092 6.391411 4.877075 5.867061 2.798172 19 C 7.541921 6.489020 4.858556 4.906243 2.419351 20 C 6.923469 5.910401 4.012623 3.555595 1.397219 21 H 7.027116 6.343772 4.501196 2.976502 2.154880 22 H 8.069950 7.270817 5.788579 5.394792 3.398645 23 H 8.471675 7.115844 5.816392 6.893719 3.881555 24 H 7.903422 5.966337 4.550736 6.741017 3.398917 25 H 6.827607 4.784440 2.720151 5.013892 2.149406 26 O 7.611901 6.434529 4.059305 2.576598 2.425822 27 H 7.593212 6.720668 4.482998 1.941476 2.985751 28 H 6.203592 4.639425 2.215897 3.105335 2.141279 16 17 18 19 20 16 C 0.000000 17 C 1.392726 0.000000 18 C 2.411103 1.390940 0.000000 19 C 2.778857 2.408032 1.393529 0.000000 20 C 2.405633 2.781228 2.412349 1.389933 0.000000 21 H 3.391267 3.865407 3.391394 2.143004 1.084226 22 H 3.862325 3.391094 2.151460 1.083476 2.145216 23 H 3.394003 2.150081 1.083383 2.151871 3.394070 24 H 2.147828 1.083457 2.150235 3.392186 3.864663 25 H 1.084573 2.147365 3.391449 3.863396 3.390302 26 O 3.422645 4.602721 4.987170 4.361907 3.095676 27 H 4.172976 5.304659 5.515129 4.680100 3.348397 28 H 2.589986 3.980109 4.786083 4.559209 3.416593 21 22 23 24 25 21 H 0.000000 22 H 2.462346 0.000000 23 H 4.284634 2.479922 0.000000 24 H 4.948839 4.289533 2.479897 0.000000 25 H 4.290555 4.946866 4.286680 2.467882 0.000000 26 O 3.047027 5.102258 6.035671 5.462962 3.613970 27 H 2.973010 5.272738 6.553317 6.235008 4.457908 28 H 3.782160 5.517042 5.848692 4.648837 2.330113 26 27 28 26 O 0.000000 27 H 0.974396 0.000000 28 H 2.043077 2.688190 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 -0.686674 1.279673 -0.876646 2 6 0 0.621358 1.424124 -0.075201 3 6 0 1.631080 0.338312 -0.054733 4 6 0 1.581592 -0.750698 -0.933154 5 6 0 2.566168 -1.730025 -0.890986 6 6 0 3.603786 -1.636831 0.031932 7 6 0 3.660223 -0.557460 0.912773 8 6 0 2.683736 0.425330 0.866868 9 1 0 2.719160 1.269036 1.543390 10 1 0 4.466553 -0.485333 1.632191 11 1 0 4.368532 -2.403451 0.065237 12 1 0 2.523479 -2.565353 -1.578706 13 1 0 0.785096 -0.839915 -1.658478 14 8 0 0.786421 2.464785 0.544993 15 6 0 -1.600799 0.217167 -0.282308 16 6 0 -2.142901 -0.777948 -1.094194 17 6 0 -3.013906 -1.727475 -0.565580 18 6 0 -3.350347 -1.688847 0.783505 19 6 0 -2.815080 -0.695204 1.600870 20 6 0 -1.946067 0.251433 1.071146 21 1 0 -1.540258 1.023590 1.715072 22 1 0 -3.073864 -0.659459 2.652380 23 1 0 -4.027155 -2.426796 1.197125 24 1 0 -3.430959 -2.492840 -1.209134 25 1 0 -1.890378 -0.809199 -2.148497 26 8 0 -1.333077 2.542844 -0.918048 27 1 0 -0.844955 3.105652 -0.290011 28 1 0 -0.435026 0.993731 -1.901876 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8146547 0.3798664 0.3134511 ********************************************************************** 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 -- -19.14163 -19.13314 -10.28429 -10.24651 -10.20226 Alpha occ. eigenvalues -- -10.19724 -10.19492 -10.19384 -10.19319 -10.18945 Alpha occ. eigenvalues -- -10.18898 -10.18397 -10.18367 -10.18265 -10.18242 Alpha occ. eigenvalues -- -10.18174 -1.08186 -1.02981 -0.88108 -0.87181 Alpha occ. eigenvalues -- -0.79756 -0.77387 -0.76780 -0.75933 -0.71208 Alpha occ. eigenvalues -- -0.64917 -0.62635 -0.62094 -0.60361 -0.57470 Alpha occ. eigenvalues -- -0.54920 -0.53286 -0.51399 -0.49274 -0.48067 Alpha occ. eigenvalues -- -0.47324 -0.46172 -0.45658 -0.44838 -0.44128 Alpha occ. eigenvalues -- -0.43315 -0.42710 -0.41648 -0.38397 -0.38180 Alpha occ. eigenvalues -- -0.38048 -0.36878 -0.36657 -0.35933 -0.35389 Alpha occ. eigenvalues -- -0.30483 -0.29170 -0.27825 -0.27541 -0.26759 Alpha occ. eigenvalues -- -0.25982 Alpha virt. eigenvalues -- -0.08462 -0.03480 -0.02537 -0.02296 -0.00175 Alpha virt. eigenvalues -- 0.01033 0.01346 0.01554 0.01946 0.03380 Alpha virt. eigenvalues -- 0.03645 0.03960 0.04195 0.04346 0.05448 Alpha virt. eigenvalues -- 0.05711 0.06469 0.07088 0.07554 0.07807 Alpha virt. eigenvalues -- 0.08218 0.08985 0.09673 0.10683 0.10797 Alpha virt. eigenvalues -- 0.11020 0.11313 0.11791 0.12239 0.12518 Alpha virt. eigenvalues -- 0.12835 0.13299 0.14162 0.14565 0.14904 Alpha virt. eigenvalues -- 0.15174 0.15594 0.15789 0.16235 0.16273 Alpha virt. eigenvalues -- 0.16396 0.16953 0.17577 0.17784 0.18325 Alpha virt. eigenvalues -- 0.18865 0.19128 0.19612 0.19960 0.20140 Alpha virt. eigenvalues -- 0.20689 0.20842 0.21223 0.21415 0.21637 Alpha virt. eigenvalues -- 0.21844 0.22513 0.22708 0.23016 0.23149 Alpha virt. eigenvalues -- 0.23278 0.23754 0.24040 0.24437 0.24822 Alpha virt. eigenvalues -- 0.25136 0.25533 0.26051 0.26626 0.26898 Alpha virt. eigenvalues -- 0.27164 0.27344 0.27783 0.28731 0.29161 Alpha virt. eigenvalues -- 0.29485 0.29936 0.30488 0.31024 0.31297 Alpha virt. eigenvalues -- 0.31919 0.32642 0.32831 0.33769 0.33990 Alpha virt. eigenvalues -- 0.34596 0.35195 0.36167 0.36350 0.37119 Alpha virt. eigenvalues -- 0.39172 0.40718 0.41097 0.43313 0.44323 Alpha virt. eigenvalues -- 0.45660 0.45926 0.47065 0.48629 0.48724 Alpha virt. eigenvalues -- 0.49784 0.50617 0.50745 0.51062 0.51422 Alpha virt. eigenvalues -- 0.51494 0.52010 0.52705 0.53054 0.53385 Alpha virt. eigenvalues -- 0.54163 0.55009 0.55467 0.55694 0.56450 Alpha virt. eigenvalues -- 0.57105 0.57594 0.58932 0.60214 0.60701 Alpha virt. eigenvalues -- 0.61180 0.61447 0.61906 0.62681 0.63551 Alpha virt. eigenvalues -- 0.63677 0.64138 0.64429 0.64790 0.65155 Alpha virt. eigenvalues -- 0.65755 0.66554 0.66984 0.67683 0.67934 Alpha virt. eigenvalues -- 0.68705 0.69344 0.70040 0.70837 0.71423 Alpha virt. eigenvalues -- 0.71503 0.72329 0.73522 0.74056 0.75144 Alpha virt. eigenvalues -- 0.75731 0.75974 0.76841 0.77393 0.77849 Alpha virt. eigenvalues -- 0.78783 0.79521 0.79809 0.80234 0.80884 Alpha virt. eigenvalues -- 0.81061 0.81293 0.82097 0.82345 0.82726 Alpha virt. eigenvalues -- 0.83032 0.84097 0.84207 0.84544 0.84861 Alpha virt. eigenvalues -- 0.85734 0.87031 0.87714 0.89738 0.91241 Alpha virt. eigenvalues -- 0.91594 0.93929 0.96390 0.98160 0.99229 Alpha virt. eigenvalues -- 0.99850 1.01899 1.02932 1.04730 1.05643 Alpha virt. eigenvalues -- 1.07723 1.08714 1.08962 1.10643 1.12644 Alpha virt. eigenvalues -- 1.13486 1.13766 1.15229 1.15702 1.16393 Alpha virt. eigenvalues -- 1.17424 1.18420 1.19136 1.19499 1.20887 Alpha virt. eigenvalues -- 1.21242 1.22218 1.23320 1.23705 1.23938 Alpha virt. eigenvalues -- 1.24282 1.26660 1.27767 1.28579 1.31031 Alpha virt. eigenvalues -- 1.31387 1.32333 1.32976 1.33264 1.33733 Alpha virt. eigenvalues -- 1.33828 1.34480 1.34723 1.35109 1.36972 Alpha virt. eigenvalues -- 1.38121 1.39040 1.40770 1.41040 1.42610 Alpha virt. eigenvalues -- 1.44708 1.46538 1.48084 1.49229 1.49313 Alpha virt. eigenvalues -- 1.51374 1.53453 1.54742 1.54967 1.56308 Alpha virt. eigenvalues -- 1.56812 1.57697 1.59859 1.60432 1.61426 Alpha virt. eigenvalues -- 1.63295 1.63889 1.65308 1.65827 1.67504 Alpha virt. eigenvalues -- 1.69484 1.70872 1.71600 1.74204 1.75678 Alpha virt. eigenvalues -- 1.76786 1.77580 1.78283 1.79197 1.80540 Alpha virt. eigenvalues -- 1.83797 1.88359 1.90783 1.93860 1.94370 Alpha virt. eigenvalues -- 1.95067 1.99341 1.99752 2.02519 2.04690 Alpha virt. eigenvalues -- 2.08739 2.11257 2.12350 2.16870 2.18916 Alpha virt. eigenvalues -- 2.19803 2.22334 2.23741 2.25749 2.31198 Alpha virt. eigenvalues -- 2.33173 2.33879 2.34079 2.35779 2.39929 Alpha virt. eigenvalues -- 2.43360 2.46807 2.49012 2.56248 2.58802 Alpha virt. eigenvalues -- 2.60042 2.63637 2.64305 2.64583 2.65828 Alpha virt. eigenvalues -- 2.66481 2.66748 2.68113 2.68406 2.73626 Alpha virt. eigenvalues -- 2.74025 2.74861 2.75403 2.76883 2.77023 Alpha virt. eigenvalues -- 2.77421 2.78290 2.81044 2.82776 2.82965 Alpha virt. eigenvalues -- 2.83896 2.84228 2.84934 2.87910 2.89464 Alpha virt. eigenvalues -- 2.90358 2.91700 2.92534 2.96145 2.97636 Alpha virt. eigenvalues -- 2.99418 3.00202 3.01686 3.04645 3.06229 Alpha virt. eigenvalues -- 3.07594 3.09708 3.10429 3.11764 3.12316 Alpha virt. eigenvalues -- 3.13625 3.14281 3.15764 3.16469 3.18357 Alpha virt. eigenvalues -- 3.18659 3.22038 3.23768 3.25928 3.27951 Alpha virt. eigenvalues -- 3.28365 3.28929 3.29655 3.30237 3.30531 Alpha virt. eigenvalues -- 3.31545 3.32170 3.33371 3.35029 3.35238 Alpha virt. eigenvalues -- 3.36522 3.38227 3.40979 3.41814 3.43772 Alpha virt. eigenvalues -- 3.44782 3.45267 3.46401 3.47910 3.48609 Alpha virt. eigenvalues -- 3.49193 3.51150 3.52625 3.55140 3.55880 Alpha virt. eigenvalues -- 3.56135 3.56725 3.57849 3.58221 3.58657 Alpha virt. eigenvalues -- 3.59946 3.60902 3.61673 3.62391 3.63401 Alpha virt. eigenvalues -- 3.64198 3.65304 3.66799 3.68006 3.69700 Alpha virt. eigenvalues -- 3.69968 3.72043 3.74018 3.74835 3.75335 Alpha virt. eigenvalues -- 3.75683 3.76156 3.76730 3.77193 3.80099 Alpha virt. eigenvalues -- 3.82998 3.84947 3.85061 3.86877 3.88973 Alpha virt. eigenvalues -- 3.89542 3.91066 3.92177 3.92986 3.93532 Alpha virt. eigenvalues -- 3.94485 3.94835 3.96556 3.97674 4.00358 Alpha virt. eigenvalues -- 4.03786 4.07849 4.10073 4.11253 4.12694 Alpha virt. eigenvalues -- 4.15258 4.18835 4.28694 4.37685 4.53015 Alpha virt. eigenvalues -- 4.53216 4.56760 4.58485 4.64370 4.66587 Alpha virt. eigenvalues -- 4.81746 4.82808 4.87295 4.92972 5.10717 Alpha virt. eigenvalues -- 5.14959 5.28579 5.29572 5.34368 5.61127 Alpha virt. eigenvalues -- 5.78344 6.05318 6.80853 6.87899 6.91191 Alpha virt. eigenvalues -- 7.02910 7.03851 7.09651 7.21289 7.24651 Alpha virt. eigenvalues -- 7.26921 7.40511 23.66890 23.68508 23.90077 Alpha virt. eigenvalues -- 23.98462 23.99849 24.00285 24.04195 24.08299 Alpha virt. eigenvalues -- 24.09385 24.11179 24.13431 24.14089 24.17334 Alpha virt. eigenvalues -- 24.19993 50.02007 50.03646 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.411570 -0.989869 -0.702483 0.435087 0.068534 -0.004513 2 C -0.989869 9.044677 -2.930487 0.159190 0.202878 0.052496 3 C -0.702483 -2.930487 10.389480 -0.438123 -0.113050 -0.739927 4 C 0.435087 0.159190 -0.438123 9.260119 -1.349388 0.326380 5 C 0.068534 0.202878 -0.113050 -1.349388 7.609427 0.029518 6 C -0.004513 0.052496 -0.739927 0.326380 0.029518 5.428558 7 C -0.146064 -0.642871 0.771894 -0.478105 0.497219 0.138661 8 C -0.436079 0.798637 -1.465453 -1.673176 -0.829435 0.464397 9 H 0.003236 0.014598 -0.122791 0.005643 -0.008401 0.029325 10 H 0.000462 0.004208 0.023097 -0.009970 0.023835 -0.083762 11 H 0.000373 0.000190 -0.004483 0.034983 -0.081211 0.453431 12 H 0.000557 0.000648 0.035503 -0.067560 0.442769 -0.084312 13 H 0.004074 -0.012249 -0.080464 0.406166 -0.014644 0.019062 14 O -0.057987 0.421294 0.027029 -0.004686 -0.002485 -0.007429 15 C -3.220133 0.324036 0.152825 0.323738 -0.123134 -0.015777 16 C 1.930851 -0.226540 -0.450601 0.065451 0.296932 0.022618 17 C -0.304671 -0.075196 0.008296 -0.046237 0.009236 0.007593 18 C 0.071053 -0.003403 0.038922 -0.021859 -0.003430 -0.001624 19 C 0.110505 -0.131427 0.035420 -0.087095 -0.027594 0.002803 20 C -0.978025 0.179563 0.744822 -0.298751 -0.204222 -0.027542 21 H 0.013214 0.013600 -0.015355 -0.004443 -0.000541 0.000036 22 H 0.003603 0.000651 -0.000134 0.000098 -0.000046 -0.000001 23 H 0.001148 -0.000483 0.000120 -0.000105 -0.000006 -0.000001 24 H 0.005247 0.001668 -0.000230 -0.000004 -0.000265 -0.000026 25 H 0.001263 0.006448 -0.017168 0.003292 0.006736 0.000215 26 O 0.461997 -0.104212 0.018064 -0.010577 -0.009753 -0.000818 27 H 0.040092 -0.093017 0.019531 -0.002611 0.001194 0.000227 28 H 0.558456 -0.055225 -0.011317 -0.026450 0.018372 0.000581 7 8 9 10 11 12 1 C -0.146064 -0.436079 0.003236 0.000462 0.000373 0.000557 2 C -0.642871 0.798637 0.014598 0.004208 0.000190 0.000648 3 C 0.771894 -1.465453 -0.122791 0.023097 -0.004483 0.035503 4 C -0.478105 -1.673176 0.005643 -0.009970 0.034983 -0.067560 5 C 0.497219 -0.829435 -0.008401 0.023835 -0.081211 0.442769 6 C 0.138661 0.464397 0.029325 -0.083762 0.453431 -0.084312 7 C 6.623004 -0.859990 -0.076630 0.439261 -0.081534 0.021211 8 C -0.859990 9.507070 0.496268 -0.052401 0.022256 -0.003760 9 H -0.076630 0.496268 0.529953 -0.005236 -0.000320 0.000083 10 H 0.439261 -0.052401 -0.005236 0.551831 -0.004997 -0.000332 11 H -0.081534 0.022256 -0.000320 -0.004997 0.550467 -0.004946 12 H 0.021211 -0.003760 0.000083 -0.000332 -0.004946 0.551034 13 H -0.002876 0.009448 -0.000328 0.000096 -0.000373 -0.005213 14 O 0.030961 -0.136274 0.005974 0.000093 -0.000003 0.000019 15 C -0.064051 -0.326637 0.000045 0.000083 -0.000219 0.000801 16 C -0.020012 -0.005801 -0.000442 -0.000023 0.000117 -0.000501 17 C -0.010663 0.052850 0.000062 0.000003 -0.000042 -0.000056 18 C 0.007456 0.014633 0.000001 -0.000009 0.000012 0.000014 19 C 0.015701 0.108496 0.000366 0.000009 -0.000024 -0.000003 20 C 0.097069 0.148828 0.000304 -0.000126 -0.000006 -0.000107 21 H -0.001236 0.003963 0.000020 0.000000 -0.000000 0.000000 22 H 0.000025 -0.000235 -0.000000 -0.000000 0.000000 -0.000000 23 H -0.000002 -0.000027 0.000000 -0.000000 -0.000000 0.000000 24 H 0.000020 0.000061 -0.000000 0.000000 0.000000 -0.000000 25 H -0.000081 -0.002340 0.000000 -0.000000 0.000000 -0.000004 26 O 0.007797 0.003280 0.000072 -0.000000 -0.000000 -0.000002 27 H 0.000492 0.018666 -0.000015 -0.000000 0.000000 -0.000000 28 H -0.001889 0.027097 0.000040 -0.000001 -0.000000 -0.000007 13 14 15 16 17 18 1 C 0.004074 -0.057987 -3.220133 1.930851 -0.304671 0.071053 2 C -0.012249 0.421294 0.324036 -0.226540 -0.075196 -0.003403 3 C -0.080464 0.027029 0.152825 -0.450601 0.008296 0.038922 4 C 0.406166 -0.004686 0.323738 0.065451 -0.046237 -0.021859 5 C -0.014644 -0.002485 -0.123134 0.296932 0.009236 -0.003430 6 C 0.019062 -0.007429 -0.015777 0.022618 0.007593 -0.001624 7 C -0.002876 0.030961 -0.064051 -0.020012 -0.010663 0.007456 8 C 0.009448 -0.136274 -0.326637 -0.005801 0.052850 0.014633 9 H -0.000328 0.005974 0.000045 -0.000442 0.000062 0.000001 10 H 0.000096 0.000093 0.000083 -0.000023 0.000003 -0.000009 11 H -0.000373 -0.000003 -0.000219 0.000117 -0.000042 0.000012 12 H -0.005213 0.000019 0.000801 -0.000501 -0.000056 0.000014 13 H 0.554806 0.000373 -0.008015 0.018392 0.002899 -0.000776 14 O 0.000373 8.213224 0.064627 0.026805 0.003629 -0.000200 15 C -0.008015 0.064627 12.549910 -3.707854 0.593054 -0.971091 16 C 0.018392 0.026805 -3.707854 11.206882 -0.662932 0.531597 17 C 0.002899 0.003629 0.593054 -0.662932 6.142939 0.047286 18 C -0.000776 -0.000200 -0.971091 0.531597 0.047286 5.587306 19 C 0.001375 0.004435 -0.512877 -0.251956 0.609176 0.218495 20 C -0.011489 -0.098604 0.084882 -3.061374 -0.492805 0.268541 21 H 0.000016 0.000608 -0.052457 0.040179 -0.011312 0.022046 22 H 0.000001 0.000007 0.033123 -0.010561 0.027322 -0.087761 23 H -0.000000 -0.000000 -0.009337 0.027986 -0.085072 0.460712 24 H 0.000016 -0.000003 0.005954 -0.034332 0.435192 -0.076707 25 H 0.001219 -0.000108 -0.082533 0.466266 -0.060626 0.017108 26 O 0.000452 -0.047822 -0.064133 0.009449 -0.031562 0.005463 27 H -0.000142 0.059582 -0.019079 0.052798 0.006058 -0.000299 28 H 0.001656 0.001433 -0.278005 0.139810 0.011849 -0.000389 19 20 21 22 23 24 1 C 0.110505 -0.978025 0.013214 0.003603 0.001148 0.005247 2 C -0.131427 0.179563 0.013600 0.000651 -0.000483 0.001668 3 C 0.035420 0.744822 -0.015355 -0.000134 0.000120 -0.000230 4 C -0.087095 -0.298751 -0.004443 0.000098 -0.000105 -0.000004 5 C -0.027594 -0.204222 -0.000541 -0.000046 -0.000006 -0.000265 6 C 0.002803 -0.027542 0.000036 -0.000001 -0.000001 -0.000026 7 C 0.015701 0.097069 -0.001236 0.000025 -0.000002 0.000020 8 C 0.108496 0.148828 0.003963 -0.000235 -0.000027 0.000061 9 H 0.000366 0.000304 0.000020 -0.000000 0.000000 -0.000000 10 H 0.000009 -0.000126 0.000000 -0.000000 -0.000000 0.000000 11 H -0.000024 -0.000006 -0.000000 0.000000 -0.000000 0.000000 12 H -0.000003 -0.000107 0.000000 -0.000000 0.000000 -0.000000 13 H 0.001375 -0.011489 0.000016 0.000001 -0.000000 0.000016 14 O 0.004435 -0.098604 0.000608 0.000007 -0.000000 -0.000003 15 C -0.512877 0.084882 -0.052457 0.033123 -0.009337 0.005954 16 C -0.251956 -3.061374 0.040179 -0.010561 0.027986 -0.034332 17 C 0.609176 -0.492805 -0.011312 0.027322 -0.085072 0.435192 18 C 0.218495 0.268541 0.022046 -0.087761 0.460712 -0.076707 19 C 7.417335 -1.576367 -0.103077 0.455409 -0.089141 0.027707 20 C -1.576367 11.522057 0.438980 -0.079099 0.036938 -0.020978 21 H -0.103077 0.438980 0.544299 -0.005305 -0.000360 0.000084 22 H 0.455409 -0.079099 -0.005305 0.560010 -0.004969 -0.000362 23 H -0.089141 0.036938 -0.000360 -0.004969 0.560697 -0.005054 24 H 0.027707 -0.020978 0.000084 -0.000362 -0.005054 0.559442 25 H -0.000707 -0.000929 -0.000339 0.000091 -0.000385 -0.005219 26 O 0.047130 -0.102894 -0.000925 0.000063 -0.000010 0.000038 27 H 0.000362 -0.046777 -0.000789 -0.000003 0.000000 -0.000001 28 H 0.009511 -0.058105 -0.000189 0.000020 -0.000004 -0.000056 25 26 27 28 1 C 0.001263 0.461997 0.040092 0.558456 2 C 0.006448 -0.104212 -0.093017 -0.055225 3 C -0.017168 0.018064 0.019531 -0.011317 4 C 0.003292 -0.010577 -0.002611 -0.026450 5 C 0.006736 -0.009753 0.001194 0.018372 6 C 0.000215 -0.000818 0.000227 0.000581 7 C -0.000081 0.007797 0.000492 -0.001889 8 C -0.002340 0.003280 0.018666 0.027097 9 H 0.000000 0.000072 -0.000015 0.000040 10 H -0.000000 -0.000000 -0.000000 -0.000001 11 H 0.000000 -0.000000 0.000000 -0.000000 12 H -0.000004 -0.000002 -0.000000 -0.000007 13 H 0.001219 0.000452 -0.000142 0.001656 14 O -0.000108 -0.047822 0.059582 0.001433 15 C -0.082533 -0.064133 -0.019079 -0.278005 16 C 0.466266 0.009449 0.052798 0.139810 17 C -0.060626 -0.031562 0.006058 0.011849 18 C 0.017108 0.005463 -0.000299 -0.000389 19 C -0.000707 0.047130 0.000362 0.009511 20 C -0.000929 -0.102894 -0.046777 -0.058105 21 H -0.000339 -0.000925 -0.000789 -0.000189 22 H 0.000091 0.000063 -0.000003 0.000020 23 H -0.000385 -0.000010 0.000000 -0.000004 24 H -0.005219 0.000038 -0.000001 -0.000056 25 H 0.548962 0.000974 -0.000011 0.006567 26 O 0.000974 8.025507 0.266051 -0.065078 27 H -0.000011 0.266051 0.409661 0.008433 28 H 0.006567 -0.065078 0.008433 0.580694 Mulliken charges: 1 1 C -0.281498 2 C 0.040197 3 C 0.827063 4 C -0.501008 5 C -0.439045 6 C -0.010171 7 C -0.264769 8 C 0.115659 9 H 0.128176 10 H 0.113878 11 H 0.116330 12 H 0.114163 13 H 0.116520 14 O -0.504493 15 C 1.322255 16 C -0.403203 17 C -0.176269 18 C -0.123096 19 C -0.283965 20 C -0.463782 21 H 0.119279 22 H 0.108056 23 H 0.107356 24 H 0.107810 25 H 0.111309 26 O -0.408550 27 H 0.279601 28 H 0.132198 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.149300 2 C 0.040197 3 C 0.827063 4 C -0.384488 5 C -0.324883 6 C 0.106159 7 C -0.150891 8 C 0.243835 14 O -0.504493 15 C 1.322255 16 C -0.291895 17 C -0.068459 18 C -0.015740 19 C -0.175909 20 C -0.344503 26 O -0.128948 Electronic spatial extent (au): = 3683.0662 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3183 Y= -5.0374 Z= -0.1473 Tot= 5.5472 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.4216 YY= -98.3548 ZZ= -87.2799 XY= 1.8528 XZ= -1.6457 YZ= 5.2086 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2638 YY= -7.6693 ZZ= 3.4055 XY= 1.8528 XZ= -1.6457 YZ= 5.2086 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 46.1875 YYY= -17.3593 ZZZ= 0.4298 XYY= 5.0060 XXY= -47.7756 XXZ= 28.0623 XZZ= -5.9404 YZZ= -4.1045 YYZ= -2.4139 XYZ= -4.3832 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3122.6493 YYYY= -1250.5647 ZZZZ= -548.3977 XXXY= -1.7494 XXXZ= 55.4063 YYYX= -11.8812 YYYZ= 34.3153 ZZZX= -3.7917 ZZZY= 17.0735 XXYY= -678.2811 XXZZ= -595.5293 YYZZ= -310.7288 XXYZ= 11.9189 YYXZ= -33.5675 ZZXY= 20.3396 N-N= 1.011002902395D+03 E-N=-3.632383023183D+03 KE= 6.885201030109D+02 B after Tr= -0.027539 -0.027609 0.032119 Rot= 0.999978 -0.003237 -0.003054 -0.004906 Ang= -0.76 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=1.54082051 B2=1.48288469 B3=1.40000526 B4=1.3893346 B5=1.39180332 B6=1.39431245 B7=1.40178574 B8=1.08202502 B9=1.0830205 B10=1.08335246 B11=1.08284496 B12=1.08095313 B13=1.22264579 B14=1.52242591 B15=1.39401875 B16=1.39272627 B17=1.39093958 B18=1.39352919 B19=1.39721918 B20=1.08422647 B21=1.08347612 B22=1.08338319 B23=1.08345718 B24=1.08457324 B25=1.41956043 B26=0.97439623 B27=1.09370233 A1=121.10294816 A2=122.46895632 A3=120.27906412 A4=120.08295269 A5=120.06107716 A6=119.16599016 A7=118.95017437 A8=119.95055724 A9=119.98714405 A10=119.77213607 A11=118.97087599 A12=117.27417011 A13=111.84488944 A14=120.28668121 A15=120.58594633 A16=120.03109868 A17=119.72166885 A18=119.05018005 A19=120.0182719 A20=119.78406534 A21=120.11352071 A22=120.17346668 A23=119.74750069 A24=108.56060172 A25=105.48925723 A26=108.46718005 D1=11.99895782 D2=178.77932873 D3=0.38559962 D4=-0.25269311 D5=-0.10700877 D6=179.9329046 D7=-179.61994656 D8=179.79719864 D9=-179.5891588 D10=179.87673929 D11=-179.65237731 D12=67.8398513 D13=-129.73226638 D14=-177.92695403 D15=-0.00464462 D16=0.1596645 D17=-0.15191798 D18=-179.47972145 D19=179.88255514 D20=179.96132271 D21=-179.59351381 D22=179.39071001 D23=-169.30032579 D24=-10.00185075 D25=-52.10802908 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\FOpt\RB3LYP\6-311+G(2d,p)\C14H12O2\BESSELMAN\21-J ul-2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=ethanol) Geom=Connectivity\\C14H12O2 benzoin B (PCM=ethanol)\\0,1\C,0.021102994 ,0.0153099891,-0.0248819946\C,-0.0074822258,0.0892767928,1.5138966208\ C,1.2443887573,0.0343489829,2.3068335621\C,2.5103336211,0.1605468646,1 .7224771331\C,3.652882921,0.1275495704,2.5122510902\C,3.5442352728,-0. 0394714236,3.8897183855\C,2.2879830429,-0.1687738478,4.4806654547\C,1. 1461666229,-0.1275862845,3.6957657544\H,0.1659787792,-0.2236857498,4.1 43844793\H,2.2030025043,-0.3003716222,5.5522967943\H,4.4367282052,-0.0 683051071,4.5031330467\H,4.6275980277,0.2326097749,2.0524184771\H,2.61 54804749,0.2931406139,0.6548523366\O,-1.1019543506,0.1880877385,2.0498 349482\C,0.46733536,-1.3541751588,-0.5180024306\C,1.478830313,-1.46296 87245,-1.471066021\C,1.862355799,-2.7100811692,-1.9582058391\C,1.23513 41698,-3.8616129894,-1.4942226408\C,0.2208917203,-3.7608019383,-0.5439 211095\C,-0.1602771002,-2.5151377122,-0.0592105414\H,-0.9546721919,-2. 4480890826,0.6756281944\H,-0.2719198559,-4.6540894059,-0.1790995607\H, 1.5322156084,-4.8328820602,-1.8711817234\H,2.6472642616,-2.7794529567, -2.7018359357\H,1.9668263192,-0.5683881084,-1.8423940734\O,-1.27078440 1,0.3380274119,-0.5168497263\H,-1.850191842,0.3571394419,0.2663295359\ H,0.7227578833,0.768251028,-0.3949427994\\Version=ES64L-G16RevC.01\Sta te=1-A\HF=-691.3753934\RMSD=3.427e-09\RMSF=3.803e-06\Dipole=2.0412524, -0.4615108,0.6191796\Quadrupole=-1.7771943,-0.4114777,2.188672,5.50415 43,-2.2162952,1.8999959\PG=C01 [X(C14H12O2)]\\@ The archive entry for this job was punched. THOSE WHO ARE UNABLE TO LEARN FROM PAST MEETINGS ARE CONDEMNED TO REPEAT THEM. Job cpu time: 0 days 13 hours 53 minutes 4.9 seconds. Elapsed time: 0 days 1 hours 9 minutes 45.7 seconds. File lengths (MBytes): RWF= 255 Int= 0 D2E= 0 Chk= 22 Scr= 1 Normal termination of Gaussian 16 at Wed Jul 21 21:34:32 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-13362/630952/Gau-19897.chk" -------------------------------- C14H12O2 benzoin B (PCM=ethanol) -------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.021102994,0.0153099891,-0.0248819946 C,0,-0.0074822258,0.0892767928,1.5138966208 C,0,1.2443887573,0.0343489829,2.3068335621 C,0,2.5103336211,0.1605468646,1.7224771331 C,0,3.652882921,0.1275495704,2.5122510902 C,0,3.5442352728,-0.0394714236,3.8897183855 C,0,2.2879830429,-0.1687738478,4.4806654547 C,0,1.1461666229,-0.1275862845,3.6957657544 H,0,0.1659787792,-0.2236857498,4.143844793 H,0,2.2030025043,-0.3003716222,5.5522967943 H,0,4.4367282052,-0.0683051071,4.5031330467 H,0,4.6275980277,0.2326097749,2.0524184771 H,0,2.6154804749,0.2931406139,0.6548523366 O,0,-1.1019543506,0.1880877385,2.0498349482 C,0,0.46733536,-1.3541751588,-0.5180024306 C,0,1.478830313,-1.4629687245,-1.471066021 C,0,1.862355799,-2.7100811692,-1.9582058391 C,0,1.2351341698,-3.8616129894,-1.4942226408 C,0,0.2208917203,-3.7608019383,-0.5439211095 C,0,-0.1602771002,-2.5151377122,-0.0592105414 H,0,-0.9546721919,-2.4480890826,0.6756281944 H,0,-0.2719198559,-4.6540894059,-0.1790995607 H,0,1.5322156084,-4.8328820602,-1.8711817234 H,0,2.6472642616,-2.7794529567,-2.7018359357 H,0,1.9668263192,-0.5683881084,-1.8423940734 O,0,-1.270784401,0.3380274119,-0.5168497263 H,0,-1.850191842,0.3571394419,0.2663295359 H,0,0.7227578833,0.768251028,-0.3949427994 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5408 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.5224 calculate D2E/DX2 analytically ! ! R3 R(1,26) 1.4196 calculate D2E/DX2 analytically ! ! R4 R(1,28) 1.0937 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4829 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.2226 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4018 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3893 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.081 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3918 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0828 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3943 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.0834 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3862 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.083 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.082 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.394 calculate D2E/DX2 analytically ! ! R19 R(15,20) 1.3972 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.3927 calculate D2E/DX2 analytically ! ! R21 R(16,25) 1.0846 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.3909 calculate D2E/DX2 analytically ! ! R23 R(17,24) 1.0835 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.3935 calculate D2E/DX2 analytically ! ! R25 R(18,23) 1.0834 calculate D2E/DX2 analytically ! ! R26 R(19,20) 1.3899 calculate D2E/DX2 analytically ! ! R27 R(19,22) 1.0835 calculate D2E/DX2 analytically ! ! R28 R(20,21) 1.0842 calculate D2E/DX2 analytically ! ! R29 R(26,27) 0.9744 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 111.8449 calculate D2E/DX2 analytically ! ! A2 A(2,1,26) 108.5606 calculate D2E/DX2 analytically ! ! A3 A(2,1,28) 108.4672 calculate D2E/DX2 analytically ! ! A4 A(15,1,26) 111.0382 calculate D2E/DX2 analytically ! ! A5 A(15,1,28) 108.7621 calculate D2E/DX2 analytically ! ! A6 A(26,1,28) 108.0637 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.1029 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 117.2742 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 121.6219 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 122.469 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 118.356 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 119.166 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.2791 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 120.7481 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 118.9709 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.083 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 119.7721 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 120.1449 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.0611 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 119.9518 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 119.9871 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 119.9611 calculate D2E/DX2 analytically ! ! A23 A(6,7,10) 120.0884 calculate D2E/DX2 analytically ! ! A24 A(8,7,10) 119.9506 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 120.4478 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 118.9502 calculate D2E/DX2 analytically ! ! A27 A(7,8,9) 120.6015 calculate D2E/DX2 analytically ! ! A28 A(1,15,16) 120.2867 calculate D2E/DX2 analytically ! ! A29 A(1,15,20) 120.6252 calculate D2E/DX2 analytically ! ! A30 A(16,15,20) 119.0502 calculate D2E/DX2 analytically ! ! A31 A(15,16,17) 120.5859 calculate D2E/DX2 analytically ! ! A32 A(15,16,25) 119.7475 calculate D2E/DX2 analytically ! ! A33 A(17,16,25) 119.665 calculate D2E/DX2 analytically ! ! A34 A(16,17,18) 120.0311 calculate D2E/DX2 analytically ! ! A35 A(16,17,24) 119.795 calculate D2E/DX2 analytically ! ! A36 A(18,17,24) 120.1735 calculate D2E/DX2 analytically ! ! A37 A(17,18,19) 119.7217 calculate D2E/DX2 analytically ! ! A38 A(17,18,23) 120.1647 calculate D2E/DX2 analytically ! ! A39 A(19,18,23) 120.1135 calculate D2E/DX2 analytically ! ! A40 A(18,19,20) 120.1483 calculate D2E/DX2 analytically ! ! A41 A(18,19,22) 120.0675 calculate D2E/DX2 analytically ! ! A42 A(20,19,22) 119.7841 calculate D2E/DX2 analytically ! ! A43 A(15,20,19) 120.4624 calculate D2E/DX2 analytically ! ! A44 A(15,20,21) 120.0183 calculate D2E/DX2 analytically ! ! A45 A(19,20,21) 119.5183 calculate D2E/DX2 analytically ! ! A46 A(1,26,27) 105.4893 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) 67.8399 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,14) -111.8125 calculate D2E/DX2 analytically ! ! D3 D(26,1,2,3) -169.3003 calculate D2E/DX2 analytically ! ! D4 D(26,1,2,14) 11.0473 calculate D2E/DX2 analytically ! ! D5 D(28,1,2,3) -52.108 calculate D2E/DX2 analytically ! ! D6 D(28,1,2,14) 128.2396 calculate D2E/DX2 analytically ! ! D7 D(2,1,15,16) -129.7323 calculate D2E/DX2 analytically ! ! D8 D(2,1,15,20) 52.5281 calculate D2E/DX2 analytically ! ! D9 D(26,1,15,16) 108.8272 calculate D2E/DX2 analytically ! ! D10 D(26,1,15,20) -68.9125 calculate D2E/DX2 analytically ! ! D11 D(28,1,15,16) -9.9574 calculate D2E/DX2 analytically ! ! D12 D(28,1,15,20) 172.3029 calculate D2E/DX2 analytically ! ! D13 D(2,1,26,27) -10.0019 calculate D2E/DX2 analytically ! ! D14 D(15,1,26,27) 113.3439 calculate D2E/DX2 analytically ! ! D15 D(28,1,26,27) -127.4519 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 11.999 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) -169.1061 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,4) -168.3639 calculate D2E/DX2 analytically ! ! D19 D(14,2,3,8) 10.5311 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 178.7793 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,13) -0.7027 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,5) -0.107 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,13) -179.589 calculate D2E/DX2 analytically ! ! D24 D(2,3,8,7) -179.2393 calculate D2E/DX2 analytically ! ! D25 D(2,3,8,9) 1.0006 calculate D2E/DX2 analytically ! ! D26 D(4,3,8,7) -0.3069 calculate D2E/DX2 analytically ! ! D27 D(4,3,8,9) 179.9329 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 0.3856 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) -179.5892 calculate D2E/DX2 analytically ! ! D30 D(13,4,5,6) 179.8767 calculate D2E/DX2 analytically ! ! D31 D(13,4,5,12) -0.098 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,7) -0.2527 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,11) 179.7899 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,7) 179.722 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,11) -0.2354 calculate D2E/DX2 analytically ! ! D36 D(5,6,7,8) -0.1601 calculate D2E/DX2 analytically ! ! D37 D(5,6,7,10) 179.9006 calculate D2E/DX2 analytically ! ! D38 D(11,6,7,8) 179.7972 calculate D2E/DX2 analytically ! ! D39 D(11,6,7,10) -0.142 calculate D2E/DX2 analytically ! ! D40 D(6,7,8,3) 0.4407 calculate D2E/DX2 analytically ! ! D41 D(6,7,8,9) -179.8031 calculate D2E/DX2 analytically ! ! D42 D(10,7,8,3) -179.6199 calculate D2E/DX2 analytically ! ! D43 D(10,7,8,9) 0.1362 calculate D2E/DX2 analytically ! ! D44 D(1,15,16,17) -177.927 calculate D2E/DX2 analytically ! ! D45 D(1,15,16,25) 1.6157 calculate D2E/DX2 analytically ! ! D46 D(20,15,16,17) -0.1519 calculate D2E/DX2 analytically ! ! D47 D(20,15,16,25) 179.3907 calculate D2E/DX2 analytically ! ! D48 D(1,15,20,19) 177.9221 calculate D2E/DX2 analytically ! ! D49 D(1,15,20,21) -1.7124 calculate D2E/DX2 analytically ! ! D50 D(16,15,20,19) 0.1548 calculate D2E/DX2 analytically ! ! D51 D(16,15,20,21) -179.4797 calculate D2E/DX2 analytically ! ! D52 D(15,16,17,18) -0.0046 calculate D2E/DX2 analytically ! ! D53 D(15,16,17,24) 179.7495 calculate D2E/DX2 analytically ! ! D54 D(25,16,17,18) -179.5476 calculate D2E/DX2 analytically ! ! D55 D(25,16,17,24) 0.2065 calculate D2E/DX2 analytically ! ! D56 D(16,17,18,19) 0.1597 calculate D2E/DX2 analytically ! ! D57 D(16,17,18,23) -179.9585 calculate D2E/DX2 analytically ! ! D58 D(24,17,18,19) -179.5935 calculate D2E/DX2 analytically ! ! D59 D(24,17,18,23) 0.2883 calculate D2E/DX2 analytically ! ! D60 D(17,18,19,20) -0.1568 calculate D2E/DX2 analytically ! ! D61 D(17,18,19,22) 179.9597 calculate D2E/DX2 analytically ! ! D62 D(23,18,19,20) 179.9613 calculate D2E/DX2 analytically ! ! D63 D(23,18,19,22) 0.0778 calculate D2E/DX2 analytically ! ! D64 D(18,19,20,15) -0.0013 calculate D2E/DX2 analytically ! ! D65 D(18,19,20,21) 179.635 calculate D2E/DX2 analytically ! ! D66 D(22,19,20,15) 179.8826 calculate D2E/DX2 analytically ! ! D67 D(22,19,20,21) -0.4811 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 0.021103 0.015310 -0.024882 2 6 0 -0.007482 0.089277 1.513897 3 6 0 1.244389 0.034349 2.306834 4 6 0 2.510334 0.160547 1.722477 5 6 0 3.652883 0.127550 2.512251 6 6 0 3.544235 -0.039471 3.889718 7 6 0 2.287983 -0.168774 4.480665 8 6 0 1.146167 -0.127586 3.695766 9 1 0 0.165979 -0.223686 4.143845 10 1 0 2.203003 -0.300372 5.552297 11 1 0 4.436728 -0.068305 4.503133 12 1 0 4.627598 0.232610 2.052418 13 1 0 2.615480 0.293141 0.654852 14 8 0 -1.101954 0.188088 2.049835 15 6 0 0.467335 -1.354175 -0.518002 16 6 0 1.478830 -1.462969 -1.471066 17 6 0 1.862356 -2.710081 -1.958206 18 6 0 1.235134 -3.861613 -1.494223 19 6 0 0.220892 -3.760802 -0.543921 20 6 0 -0.160277 -2.515138 -0.059211 21 1 0 -0.954672 -2.448089 0.675628 22 1 0 -0.271920 -4.654089 -0.179100 23 1 0 1.532216 -4.832882 -1.871182 24 1 0 2.647264 -2.779453 -2.701836 25 1 0 1.966826 -0.568388 -1.842394 26 8 0 -1.270784 0.338027 -0.516850 27 1 0 -1.850192 0.357139 0.266330 28 1 0 0.722758 0.768251 -0.394943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540821 0.000000 3 C 2.633190 1.482885 0.000000 4 C 3.044770 2.527446 1.400005 0.000000 5 C 4.431644 3.794265 2.419034 1.389335 0.000000 6 C 5.266836 4.275021 2.792896 2.409542 1.391803 7 C 5.047038 3.759982 2.419895 2.786664 2.413590 8 C 3.889654 2.477597 1.401786 2.416162 2.783779 9 H 4.178085 2.654178 2.145731 3.392146 3.865742 10 H 5.997105 4.620254 3.400590 3.869679 3.395165 11 H 6.325161 5.358299 3.876248 3.390489 2.148577 12 H 5.057884 4.668460 3.398550 2.144030 1.082845 13 H 2.696298 2.767571 2.162385 1.080953 2.133906 14 O 2.365494 1.222646 2.365377 3.627195 4.777653 15 C 1.522426 2.537246 3.242146 3.389391 4.639575 16 C 2.530163 3.678124 4.070559 3.728072 4.808645 17 C 3.815195 4.836134 5.109241 4.712516 5.589555 18 C 4.320112 5.118829 5.443035 5.305757 6.149045 19 C 3.816849 4.371484 4.855669 5.074946 6.019803 20 C 2.537172 3.046471 3.751151 4.179218 5.304376 21 H 2.740654 2.835152 3.695835 4.461742 5.588977 22 H 4.681126 5.043380 5.519104 5.876874 6.746222 23 H 5.403448 6.169041 6.420950 6.229401 6.951086 24 H 4.676912 5.748886 5.913739 5.313840 6.053812 25 H 2.725783 3.949064 4.254562 3.679002 4.721234 26 O 1.419560 2.404525 3.793614 4.398061 5.784657 27 H 1.924421 2.241373 3.720790 4.601434 5.948168 28 H 1.093702 2.153584 2.847860 2.836935 4.177069 6 7 8 9 10 6 C 0.000000 7 C 1.394312 0.000000 8 C 2.407512 1.386185 0.000000 9 H 3.392806 2.149271 1.082025 0.000000 10 H 2.152009 1.083020 2.143237 2.477717 0.000000 11 H 1.083352 2.151210 3.388680 4.288652 2.478736 12 H 2.150203 3.395775 3.866613 4.948567 4.290907 13 H 3.381948 3.867488 3.403388 4.294210 4.950491 14 O 5.002403 4.186641 2.804066 2.482356 4.840307 15 C 5.533874 5.450377 4.440853 4.806417 6.400904 16 C 5.918636 6.144329 5.346968 5.898019 7.155675 17 C 6.645231 6.935306 6.256964 6.804034 7.894960 18 C 6.994822 7.102453 6.394283 6.794513 7.954410 19 C 6.674584 6.513218 5.659623 5.872764 7.284725 20 C 5.953686 5.666558 4.637569 4.798215 6.479143 21 H 6.030919 5.494397 4.349654 4.269936 6.193989 22 H 7.239684 6.955902 6.124931 6.205488 7.611111 23 H 7.759702 7.916505 7.299298 7.700119 8.723625 24 H 7.194487 7.650690 7.086254 7.716999 8.629827 25 H 5.968675 6.343809 5.615960 6.260745 7.403314 26 O 6.537948 6.156040 4.878993 4.909367 7.022057 27 H 6.510460 5.929730 4.579755 4.408790 6.693441 28 H 5.193407 5.205718 4.209002 4.679160 6.221152 11 12 13 14 15 11 H 0.000000 12 H 2.476486 0.000000 13 H 4.272804 2.450606 0.000000 14 O 6.063119 5.729726 3.971943 0.000000 15 C 6.528502 5.141278 2.950214 3.381573 0.000000 16 C 6.810676 5.020425 2.982519 4.667246 1.394019 17 C 7.440113 5.691318 4.051495 5.766360 2.420485 18 C 7.785092 6.391411 4.877075 5.867061 2.798172 19 C 7.541921 6.489020 4.858556 4.906243 2.419351 20 C 6.923469 5.910401 4.012623 3.555595 1.397219 21 H 7.027116 6.343772 4.501196 2.976502 2.154880 22 H 8.069950 7.270817 5.788579 5.394792 3.398645 23 H 8.471675 7.115844 5.816392 6.893719 3.881555 24 H 7.903422 5.966337 4.550736 6.741017 3.398917 25 H 6.827607 4.784440 2.720151 5.013892 2.149406 26 O 7.611901 6.434529 4.059305 2.576598 2.425822 27 H 7.593212 6.720668 4.482998 1.941476 2.985751 28 H 6.203592 4.639425 2.215897 3.105335 2.141279 16 17 18 19 20 16 C 0.000000 17 C 1.392726 0.000000 18 C 2.411103 1.390940 0.000000 19 C 2.778857 2.408032 1.393529 0.000000 20 C 2.405633 2.781228 2.412349 1.389933 0.000000 21 H 3.391267 3.865407 3.391394 2.143004 1.084226 22 H 3.862325 3.391094 2.151460 1.083476 2.145216 23 H 3.394003 2.150081 1.083383 2.151871 3.394070 24 H 2.147828 1.083457 2.150235 3.392186 3.864663 25 H 1.084573 2.147365 3.391449 3.863396 3.390302 26 O 3.422645 4.602721 4.987170 4.361907 3.095676 27 H 4.172976 5.304659 5.515129 4.680100 3.348397 28 H 2.589986 3.980109 4.786083 4.559209 3.416593 21 22 23 24 25 21 H 0.000000 22 H 2.462346 0.000000 23 H 4.284634 2.479922 0.000000 24 H 4.948839 4.289533 2.479897 0.000000 25 H 4.290555 4.946866 4.286680 2.467882 0.000000 26 O 3.047027 5.102258 6.035671 5.462962 3.613970 27 H 2.973010 5.272738 6.553317 6.235008 4.457908 28 H 3.782160 5.517042 5.848692 4.648837 2.330113 26 27 28 26 O 0.000000 27 H 0.974396 0.000000 28 H 2.043077 2.688190 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 -0.686674 1.279673 -0.876646 2 6 0 0.621358 1.424124 -0.075201 3 6 0 1.631080 0.338312 -0.054733 4 6 0 1.581592 -0.750698 -0.933154 5 6 0 2.566168 -1.730025 -0.890986 6 6 0 3.603786 -1.636831 0.031932 7 6 0 3.660223 -0.557460 0.912773 8 6 0 2.683736 0.425330 0.866868 9 1 0 2.719160 1.269036 1.543390 10 1 0 4.466553 -0.485333 1.632191 11 1 0 4.368532 -2.403451 0.065237 12 1 0 2.523479 -2.565353 -1.578706 13 1 0 0.785096 -0.839915 -1.658478 14 8 0 0.786421 2.464785 0.544993 15 6 0 -1.600799 0.217167 -0.282308 16 6 0 -2.142901 -0.777948 -1.094194 17 6 0 -3.013906 -1.727475 -0.565580 18 6 0 -3.350347 -1.688847 0.783505 19 6 0 -2.815080 -0.695204 1.600870 20 6 0 -1.946067 0.251433 1.071146 21 1 0 -1.540258 1.023590 1.715072 22 1 0 -3.073864 -0.659459 2.652380 23 1 0 -4.027155 -2.426796 1.197125 24 1 0 -3.430959 -2.492840 -1.209134 25 1 0 -1.890378 -0.809199 -2.148497 26 8 0 -1.333077 2.542844 -0.918048 27 1 0 -0.844955 3.105652 -0.290011 28 1 0 -0.435026 0.993731 -1.901876 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8146547 0.3798664 0.3134511 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 1011.0029023953 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= 1.50D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/630952/Gau-19897.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= 14061675. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 169. Iteration 1 A*A^-1 deviation from orthogonality is 4.60D-15 for 2129 1430. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 169. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1975 347. Error on total polarization charges = 0.01776 SCF Done: E(RB3LYP) = -691.375393395 A.U. after 1 cycles NFock= 1 Conv=0.27D-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 0.19413088D+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= 2.17D+02 7.26D+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= 4.59D+01 8.25D-01. 84 vectors produced by pass 2 Test12= 2.88D-14 1.15D-09 XBig12= 4.50D-01 6.67D-02. 84 vectors produced by pass 3 Test12= 2.88D-14 1.15D-09 XBig12= 1.81D-03 3.03D-03. 84 vectors produced by pass 4 Test12= 2.88D-14 1.15D-09 XBig12= 4.58D-06 1.74D-04. 81 vectors produced by pass 5 Test12= 2.88D-14 1.15D-09 XBig12= 7.58D-09 6.25D-06. 32 vectors produced by pass 6 Test12= 2.88D-14 1.15D-09 XBig12= 1.17D-11 2.45D-07. 3 vectors produced by pass 7 Test12= 2.88D-14 1.15D-09 XBig12= 1.54D-14 7.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 536 with 87 vectors. Isotropic polarizability for W= 0.000000 229.16 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 -- -19.14163 -19.13314 -10.28429 -10.24651 -10.20226 Alpha occ. eigenvalues -- -10.19724 -10.19492 -10.19384 -10.19319 -10.18945 Alpha occ. eigenvalues -- -10.18898 -10.18397 -10.18367 -10.18265 -10.18242 Alpha occ. eigenvalues -- -10.18174 -1.08186 -1.02981 -0.88108 -0.87181 Alpha occ. eigenvalues -- -0.79756 -0.77387 -0.76780 -0.75933 -0.71208 Alpha occ. eigenvalues -- -0.64917 -0.62635 -0.62094 -0.60361 -0.57470 Alpha occ. eigenvalues -- -0.54920 -0.53286 -0.51399 -0.49274 -0.48067 Alpha occ. eigenvalues -- -0.47324 -0.46172 -0.45658 -0.44838 -0.44128 Alpha occ. eigenvalues -- -0.43315 -0.42710 -0.41648 -0.38397 -0.38180 Alpha occ. eigenvalues -- -0.38048 -0.36878 -0.36657 -0.35933 -0.35389 Alpha occ. eigenvalues -- -0.30483 -0.29170 -0.27825 -0.27541 -0.26759 Alpha occ. eigenvalues -- -0.25982 Alpha virt. eigenvalues -- -0.08462 -0.03480 -0.02537 -0.02296 -0.00175 Alpha virt. eigenvalues -- 0.01033 0.01346 0.01554 0.01946 0.03380 Alpha virt. eigenvalues -- 0.03645 0.03960 0.04195 0.04346 0.05448 Alpha virt. eigenvalues -- 0.05711 0.06469 0.07088 0.07554 0.07807 Alpha virt. eigenvalues -- 0.08218 0.08985 0.09673 0.10683 0.10797 Alpha virt. eigenvalues -- 0.11020 0.11313 0.11791 0.12239 0.12518 Alpha virt. eigenvalues -- 0.12835 0.13299 0.14162 0.14565 0.14904 Alpha virt. eigenvalues -- 0.15174 0.15594 0.15789 0.16235 0.16273 Alpha virt. eigenvalues -- 0.16396 0.16953 0.17577 0.17784 0.18325 Alpha virt. eigenvalues -- 0.18865 0.19128 0.19612 0.19960 0.20140 Alpha virt. eigenvalues -- 0.20689 0.20842 0.21223 0.21415 0.21637 Alpha virt. eigenvalues -- 0.21844 0.22513 0.22708 0.23016 0.23149 Alpha virt. eigenvalues -- 0.23278 0.23754 0.24040 0.24437 0.24822 Alpha virt. eigenvalues -- 0.25136 0.25533 0.26051 0.26626 0.26898 Alpha virt. eigenvalues -- 0.27164 0.27344 0.27783 0.28731 0.29161 Alpha virt. eigenvalues -- 0.29485 0.29936 0.30488 0.31024 0.31297 Alpha virt. eigenvalues -- 0.31919 0.32642 0.32831 0.33769 0.33990 Alpha virt. eigenvalues -- 0.34596 0.35195 0.36167 0.36350 0.37119 Alpha virt. eigenvalues -- 0.39172 0.40718 0.41097 0.43313 0.44323 Alpha virt. eigenvalues -- 0.45660 0.45926 0.47065 0.48629 0.48724 Alpha virt. eigenvalues -- 0.49784 0.50617 0.50745 0.51062 0.51422 Alpha virt. eigenvalues -- 0.51494 0.52010 0.52705 0.53054 0.53385 Alpha virt. eigenvalues -- 0.54163 0.55009 0.55467 0.55694 0.56450 Alpha virt. eigenvalues -- 0.57105 0.57594 0.58932 0.60214 0.60701 Alpha virt. eigenvalues -- 0.61180 0.61447 0.61906 0.62681 0.63551 Alpha virt. eigenvalues -- 0.63677 0.64138 0.64429 0.64790 0.65155 Alpha virt. eigenvalues -- 0.65755 0.66554 0.66984 0.67683 0.67934 Alpha virt. eigenvalues -- 0.68705 0.69344 0.70040 0.70837 0.71423 Alpha virt. eigenvalues -- 0.71503 0.72329 0.73522 0.74056 0.75144 Alpha virt. eigenvalues -- 0.75731 0.75974 0.76841 0.77393 0.77849 Alpha virt. eigenvalues -- 0.78783 0.79521 0.79809 0.80234 0.80884 Alpha virt. eigenvalues -- 0.81061 0.81293 0.82097 0.82345 0.82726 Alpha virt. eigenvalues -- 0.83032 0.84097 0.84207 0.84544 0.84861 Alpha virt. eigenvalues -- 0.85734 0.87031 0.87714 0.89738 0.91241 Alpha virt. eigenvalues -- 0.91594 0.93929 0.96390 0.98160 0.99229 Alpha virt. eigenvalues -- 0.99850 1.01899 1.02932 1.04730 1.05643 Alpha virt. eigenvalues -- 1.07723 1.08714 1.08962 1.10643 1.12644 Alpha virt. eigenvalues -- 1.13486 1.13766 1.15229 1.15702 1.16393 Alpha virt. eigenvalues -- 1.17424 1.18420 1.19136 1.19499 1.20887 Alpha virt. eigenvalues -- 1.21242 1.22218 1.23320 1.23705 1.23938 Alpha virt. eigenvalues -- 1.24282 1.26660 1.27767 1.28579 1.31031 Alpha virt. eigenvalues -- 1.31387 1.32333 1.32976 1.33264 1.33733 Alpha virt. eigenvalues -- 1.33828 1.34480 1.34723 1.35109 1.36972 Alpha virt. eigenvalues -- 1.38121 1.39040 1.40770 1.41040 1.42610 Alpha virt. eigenvalues -- 1.44708 1.46538 1.48084 1.49229 1.49313 Alpha virt. eigenvalues -- 1.51374 1.53453 1.54742 1.54967 1.56308 Alpha virt. eigenvalues -- 1.56812 1.57697 1.59859 1.60432 1.61426 Alpha virt. eigenvalues -- 1.63295 1.63889 1.65308 1.65827 1.67504 Alpha virt. eigenvalues -- 1.69484 1.70872 1.71600 1.74204 1.75678 Alpha virt. eigenvalues -- 1.76786 1.77580 1.78283 1.79197 1.80540 Alpha virt. eigenvalues -- 1.83797 1.88359 1.90783 1.93860 1.94370 Alpha virt. eigenvalues -- 1.95067 1.99341 1.99752 2.02519 2.04690 Alpha virt. eigenvalues -- 2.08739 2.11257 2.12350 2.16870 2.18916 Alpha virt. eigenvalues -- 2.19803 2.22334 2.23741 2.25749 2.31198 Alpha virt. eigenvalues -- 2.33173 2.33879 2.34079 2.35779 2.39929 Alpha virt. eigenvalues -- 2.43360 2.46807 2.49012 2.56248 2.58802 Alpha virt. eigenvalues -- 2.60042 2.63637 2.64305 2.64583 2.65828 Alpha virt. eigenvalues -- 2.66481 2.66748 2.68113 2.68406 2.73626 Alpha virt. eigenvalues -- 2.74025 2.74861 2.75403 2.76883 2.77023 Alpha virt. eigenvalues -- 2.77421 2.78290 2.81044 2.82776 2.82965 Alpha virt. eigenvalues -- 2.83896 2.84228 2.84934 2.87910 2.89464 Alpha virt. eigenvalues -- 2.90358 2.91700 2.92534 2.96145 2.97636 Alpha virt. eigenvalues -- 2.99418 3.00202 3.01686 3.04645 3.06229 Alpha virt. eigenvalues -- 3.07594 3.09708 3.10429 3.11764 3.12316 Alpha virt. eigenvalues -- 3.13625 3.14281 3.15764 3.16469 3.18357 Alpha virt. eigenvalues -- 3.18659 3.22038 3.23768 3.25928 3.27951 Alpha virt. eigenvalues -- 3.28365 3.28929 3.29655 3.30237 3.30531 Alpha virt. eigenvalues -- 3.31545 3.32170 3.33371 3.35029 3.35238 Alpha virt. eigenvalues -- 3.36522 3.38227 3.40979 3.41814 3.43772 Alpha virt. eigenvalues -- 3.44782 3.45267 3.46401 3.47910 3.48609 Alpha virt. eigenvalues -- 3.49193 3.51150 3.52625 3.55140 3.55880 Alpha virt. eigenvalues -- 3.56135 3.56725 3.57849 3.58221 3.58657 Alpha virt. eigenvalues -- 3.59946 3.60902 3.61673 3.62391 3.63401 Alpha virt. eigenvalues -- 3.64198 3.65304 3.66799 3.68006 3.69700 Alpha virt. eigenvalues -- 3.69968 3.72043 3.74018 3.74835 3.75335 Alpha virt. eigenvalues -- 3.75683 3.76156 3.76730 3.77193 3.80099 Alpha virt. eigenvalues -- 3.82998 3.84947 3.85061 3.86877 3.88973 Alpha virt. eigenvalues -- 3.89542 3.91066 3.92177 3.92986 3.93532 Alpha virt. eigenvalues -- 3.94485 3.94835 3.96556 3.97674 4.00358 Alpha virt. eigenvalues -- 4.03786 4.07849 4.10073 4.11253 4.12694 Alpha virt. eigenvalues -- 4.15258 4.18835 4.28694 4.37685 4.53015 Alpha virt. eigenvalues -- 4.53216 4.56760 4.58485 4.64370 4.66587 Alpha virt. eigenvalues -- 4.81746 4.82808 4.87295 4.92972 5.10717 Alpha virt. eigenvalues -- 5.14959 5.28579 5.29572 5.34368 5.61127 Alpha virt. eigenvalues -- 5.78344 6.05318 6.80853 6.87899 6.91191 Alpha virt. eigenvalues -- 7.02910 7.03851 7.09651 7.21289 7.24651 Alpha virt. eigenvalues -- 7.26921 7.40511 23.66890 23.68508 23.90077 Alpha virt. eigenvalues -- 23.98462 23.99849 24.00285 24.04195 24.08299 Alpha virt. eigenvalues -- 24.09385 24.11179 24.13431 24.14089 24.17334 Alpha virt. eigenvalues -- 24.19993 50.02007 50.03646 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.411570 -0.989869 -0.702483 0.435087 0.068534 -0.004513 2 C -0.989869 9.044677 -2.930487 0.159190 0.202878 0.052496 3 C -0.702483 -2.930487 10.389480 -0.438124 -0.113050 -0.739927 4 C 0.435087 0.159190 -0.438124 9.260120 -1.349388 0.326380 5 C 0.068534 0.202878 -0.113050 -1.349388 7.609427 0.029518 6 C -0.004513 0.052496 -0.739927 0.326380 0.029518 5.428558 7 C -0.146064 -0.642871 0.771894 -0.478105 0.497219 0.138661 8 C -0.436079 0.798637 -1.465453 -1.673176 -0.829436 0.464397 9 H 0.003236 0.014598 -0.122791 0.005643 -0.008401 0.029324 10 H 0.000462 0.004208 0.023097 -0.009970 0.023835 -0.083762 11 H 0.000373 0.000190 -0.004483 0.034983 -0.081211 0.453431 12 H 0.000557 0.000648 0.035503 -0.067560 0.442769 -0.084312 13 H 0.004074 -0.012249 -0.080464 0.406166 -0.014644 0.019062 14 O -0.057987 0.421294 0.027030 -0.004686 -0.002485 -0.007429 15 C -3.220133 0.324036 0.152825 0.323738 -0.123134 -0.015777 16 C 1.930851 -0.226540 -0.450601 0.065451 0.296932 0.022618 17 C -0.304671 -0.075196 0.008296 -0.046237 0.009236 0.007593 18 C 0.071053 -0.003403 0.038922 -0.021859 -0.003430 -0.001624 19 C 0.110505 -0.131427 0.035420 -0.087095 -0.027594 0.002803 20 C -0.978025 0.179563 0.744822 -0.298751 -0.204222 -0.027542 21 H 0.013214 0.013600 -0.015355 -0.004443 -0.000541 0.000036 22 H 0.003603 0.000651 -0.000134 0.000098 -0.000046 -0.000001 23 H 0.001148 -0.000483 0.000120 -0.000105 -0.000006 -0.000001 24 H 0.005247 0.001668 -0.000230 -0.000004 -0.000265 -0.000026 25 H 0.001263 0.006448 -0.017168 0.003292 0.006736 0.000215 26 O 0.461997 -0.104212 0.018064 -0.010577 -0.009753 -0.000818 27 H 0.040092 -0.093017 0.019531 -0.002611 0.001194 0.000227 28 H 0.558456 -0.055225 -0.011317 -0.026450 0.018372 0.000581 7 8 9 10 11 12 1 C -0.146064 -0.436079 0.003236 0.000462 0.000373 0.000557 2 C -0.642871 0.798637 0.014598 0.004208 0.000190 0.000648 3 C 0.771894 -1.465453 -0.122791 0.023097 -0.004483 0.035503 4 C -0.478105 -1.673176 0.005643 -0.009970 0.034983 -0.067560 5 C 0.497219 -0.829436 -0.008401 0.023835 -0.081211 0.442769 6 C 0.138661 0.464397 0.029324 -0.083762 0.453431 -0.084312 7 C 6.623004 -0.859991 -0.076630 0.439261 -0.081534 0.021211 8 C -0.859991 9.507071 0.496268 -0.052401 0.022256 -0.003760 9 H -0.076630 0.496268 0.529953 -0.005236 -0.000320 0.000083 10 H 0.439261 -0.052401 -0.005236 0.551831 -0.004997 -0.000332 11 H -0.081534 0.022256 -0.000320 -0.004997 0.550467 -0.004946 12 H 0.021211 -0.003760 0.000083 -0.000332 -0.004946 0.551034 13 H -0.002876 0.009448 -0.000328 0.000096 -0.000373 -0.005213 14 O 0.030961 -0.136274 0.005974 0.000093 -0.000003 0.000019 15 C -0.064051 -0.326637 0.000045 0.000083 -0.000219 0.000801 16 C -0.020012 -0.005801 -0.000442 -0.000023 0.000117 -0.000501 17 C -0.010663 0.052850 0.000062 0.000003 -0.000042 -0.000056 18 C 0.007456 0.014633 0.000001 -0.000009 0.000012 0.000014 19 C 0.015701 0.108496 0.000366 0.000009 -0.000024 -0.000003 20 C 0.097069 0.148828 0.000304 -0.000126 -0.000006 -0.000107 21 H -0.001236 0.003963 0.000020 0.000000 -0.000000 0.000000 22 H 0.000025 -0.000235 -0.000000 -0.000000 0.000000 -0.000000 23 H -0.000002 -0.000027 0.000000 -0.000000 -0.000000 0.000000 24 H 0.000020 0.000061 -0.000000 0.000000 0.000000 -0.000000 25 H -0.000081 -0.002340 0.000000 -0.000000 0.000000 -0.000004 26 O 0.007797 0.003280 0.000072 -0.000000 -0.000000 -0.000002 27 H 0.000492 0.018666 -0.000015 -0.000000 0.000000 -0.000000 28 H -0.001889 0.027097 0.000040 -0.000001 -0.000000 -0.000007 13 14 15 16 17 18 1 C 0.004074 -0.057987 -3.220133 1.930851 -0.304671 0.071053 2 C -0.012249 0.421294 0.324036 -0.226540 -0.075196 -0.003403 3 C -0.080464 0.027030 0.152825 -0.450601 0.008296 0.038922 4 C 0.406166 -0.004686 0.323738 0.065451 -0.046237 -0.021859 5 C -0.014644 -0.002485 -0.123134 0.296932 0.009236 -0.003430 6 C 0.019062 -0.007429 -0.015777 0.022618 0.007593 -0.001624 7 C -0.002876 0.030961 -0.064051 -0.020012 -0.010663 0.007456 8 C 0.009448 -0.136274 -0.326637 -0.005801 0.052850 0.014633 9 H -0.000328 0.005974 0.000045 -0.000442 0.000062 0.000001 10 H 0.000096 0.000093 0.000083 -0.000023 0.000003 -0.000009 11 H -0.000373 -0.000003 -0.000219 0.000117 -0.000042 0.000012 12 H -0.005213 0.000019 0.000801 -0.000501 -0.000056 0.000014 13 H 0.554806 0.000373 -0.008015 0.018392 0.002899 -0.000776 14 O 0.000373 8.213225 0.064627 0.026805 0.003629 -0.000200 15 C -0.008015 0.064627 12.549910 -3.707854 0.593054 -0.971091 16 C 0.018392 0.026805 -3.707854 11.206882 -0.662932 0.531597 17 C 0.002899 0.003629 0.593054 -0.662932 6.142939 0.047286 18 C -0.000776 -0.000200 -0.971091 0.531597 0.047286 5.587306 19 C 0.001375 0.004435 -0.512876 -0.251956 0.609176 0.218495 20 C -0.011489 -0.098604 0.084882 -3.061375 -0.492805 0.268541 21 H 0.000016 0.000608 -0.052457 0.040179 -0.011312 0.022046 22 H 0.000001 0.000007 0.033123 -0.010561 0.027322 -0.087761 23 H -0.000000 -0.000000 -0.009337 0.027986 -0.085072 0.460712 24 H 0.000016 -0.000003 0.005954 -0.034332 0.435192 -0.076707 25 H 0.001219 -0.000108 -0.082533 0.466266 -0.060626 0.017108 26 O 0.000452 -0.047822 -0.064133 0.009449 -0.031562 0.005463 27 H -0.000142 0.059581 -0.019079 0.052798 0.006058 -0.000299 28 H 0.001656 0.001433 -0.278005 0.139810 0.011849 -0.000389 19 20 21 22 23 24 1 C 0.110505 -0.978025 0.013214 0.003603 0.001148 0.005247 2 C -0.131427 0.179563 0.013600 0.000651 -0.000483 0.001668 3 C 0.035420 0.744822 -0.015355 -0.000134 0.000120 -0.000230 4 C -0.087095 -0.298751 -0.004443 0.000098 -0.000105 -0.000004 5 C -0.027594 -0.204222 -0.000541 -0.000046 -0.000006 -0.000265 6 C 0.002803 -0.027542 0.000036 -0.000001 -0.000001 -0.000026 7 C 0.015701 0.097069 -0.001236 0.000025 -0.000002 0.000020 8 C 0.108496 0.148828 0.003963 -0.000235 -0.000027 0.000061 9 H 0.000366 0.000304 0.000020 -0.000000 0.000000 -0.000000 10 H 0.000009 -0.000126 0.000000 -0.000000 -0.000000 0.000000 11 H -0.000024 -0.000006 -0.000000 0.000000 -0.000000 0.000000 12 H -0.000003 -0.000107 0.000000 -0.000000 0.000000 -0.000000 13 H 0.001375 -0.011489 0.000016 0.000001 -0.000000 0.000016 14 O 0.004435 -0.098604 0.000608 0.000007 -0.000000 -0.000003 15 C -0.512876 0.084882 -0.052457 0.033123 -0.009337 0.005954 16 C -0.251956 -3.061375 0.040179 -0.010561 0.027986 -0.034332 17 C 0.609176 -0.492805 -0.011312 0.027322 -0.085072 0.435192 18 C 0.218495 0.268541 0.022046 -0.087761 0.460712 -0.076707 19 C 7.417335 -1.576367 -0.103077 0.455409 -0.089141 0.027707 20 C -1.576367 11.522058 0.438980 -0.079099 0.036938 -0.020978 21 H -0.103077 0.438980 0.544299 -0.005305 -0.000360 0.000084 22 H 0.455409 -0.079099 -0.005305 0.560010 -0.004969 -0.000362 23 H -0.089141 0.036938 -0.000360 -0.004969 0.560697 -0.005054 24 H 0.027707 -0.020978 0.000084 -0.000362 -0.005054 0.559442 25 H -0.000707 -0.000929 -0.000339 0.000091 -0.000385 -0.005219 26 O 0.047130 -0.102894 -0.000925 0.000063 -0.000010 0.000038 27 H 0.000362 -0.046777 -0.000789 -0.000003 0.000000 -0.000001 28 H 0.009511 -0.058105 -0.000189 0.000020 -0.000004 -0.000056 25 26 27 28 1 C 0.001263 0.461997 0.040092 0.558456 2 C 0.006448 -0.104212 -0.093017 -0.055225 3 C -0.017168 0.018064 0.019531 -0.011317 4 C 0.003292 -0.010577 -0.002611 -0.026450 5 C 0.006736 -0.009753 0.001194 0.018372 6 C 0.000215 -0.000818 0.000227 0.000581 7 C -0.000081 0.007797 0.000492 -0.001889 8 C -0.002340 0.003280 0.018666 0.027097 9 H 0.000000 0.000072 -0.000015 0.000040 10 H -0.000000 -0.000000 -0.000000 -0.000001 11 H 0.000000 -0.000000 0.000000 -0.000000 12 H -0.000004 -0.000002 -0.000000 -0.000007 13 H 0.001219 0.000452 -0.000142 0.001656 14 O -0.000108 -0.047822 0.059581 0.001433 15 C -0.082533 -0.064133 -0.019079 -0.278005 16 C 0.466266 0.009449 0.052798 0.139810 17 C -0.060626 -0.031562 0.006058 0.011849 18 C 0.017108 0.005463 -0.000299 -0.000389 19 C -0.000707 0.047130 0.000362 0.009511 20 C -0.000929 -0.102894 -0.046777 -0.058105 21 H -0.000339 -0.000925 -0.000789 -0.000189 22 H 0.000091 0.000063 -0.000003 0.000020 23 H -0.000385 -0.000010 0.000000 -0.000004 24 H -0.005219 0.000038 -0.000001 -0.000056 25 H 0.548962 0.000974 -0.000011 0.006567 26 O 0.000974 8.025507 0.266051 -0.065078 27 H -0.000011 0.266051 0.409661 0.008433 28 H 0.006567 -0.065078 0.008433 0.580694 Mulliken charges: 1 1 C -0.281498 2 C 0.040198 3 C 0.827063 4 C -0.501009 5 C -0.439045 6 C -0.010171 7 C -0.264769 8 C 0.115659 9 H 0.128176 10 H 0.113878 11 H 0.116330 12 H 0.114163 13 H 0.116520 14 O -0.504494 15 C 1.322255 16 C -0.403203 17 C -0.176269 18 C -0.123095 19 C -0.283965 20 C -0.463782 21 H 0.119279 22 H 0.108056 23 H 0.107356 24 H 0.107810 25 H 0.111309 26 O -0.408550 27 H 0.279601 28 H 0.132198 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.149300 2 C 0.040198 3 C 0.827063 4 C -0.384489 5 C -0.324883 6 C 0.106159 7 C -0.150891 8 C 0.243834 14 O -0.504494 15 C 1.322255 16 C -0.291895 17 C -0.068459 18 C -0.015739 19 C -0.175909 20 C -0.344503 26 O -0.128948 APT charges: 1 1 C 0.497329 2 C 1.359081 3 C -0.425336 4 C 0.027987 5 C -0.127662 6 C 0.053384 7 C -0.123721 8 C 0.043968 9 H 0.090056 10 H 0.047713 11 H 0.052597 12 H 0.050921 13 H 0.076215 14 O -1.072466 15 C -0.048434 16 C -0.070465 17 C -0.043677 18 C -0.039076 19 C -0.025033 20 C -0.090228 21 H 0.059536 22 H 0.040599 23 H 0.044773 24 H 0.042055 25 H 0.049792 26 O -0.868774 27 H 0.421169 28 H -0.022303 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.475026 2 C 1.359081 3 C -0.425336 4 C 0.104202 5 C -0.076742 6 C 0.105981 7 C -0.076007 8 C 0.134024 14 O -1.072466 15 C -0.048434 16 C -0.020673 17 C -0.001622 18 C 0.005698 19 C 0.015566 20 C -0.030692 26 O -0.447605 Electronic spatial extent (au): = 3683.0662 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3183 Y= -5.0374 Z= -0.1473 Tot= 5.5472 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.4216 YY= -98.3548 ZZ= -87.2799 XY= 1.8528 XZ= -1.6457 YZ= 5.2086 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2638 YY= -7.6693 ZZ= 3.4055 XY= 1.8528 XZ= -1.6457 YZ= 5.2086 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 46.1875 YYY= -17.3593 ZZZ= 0.4298 XYY= 5.0060 XXY= -47.7757 XXZ= 28.0623 XZZ= -5.9404 YZZ= -4.1045 YYZ= -2.4139 XYZ= -4.3832 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3122.6492 YYYY= -1250.5647 ZZZZ= -548.3977 XXXY= -1.7495 XXXZ= 55.4063 YYYX= -11.8812 YYYZ= 34.3153 ZZZX= -3.7917 ZZZY= 17.0735 XXYY= -678.2810 XXZZ= -595.5293 YYZZ= -310.7288 XXYZ= 11.9189 YYXZ= -33.5675 ZZXY= 20.3395 N-N= 1.011002902395D+03 E-N=-3.632383026199D+03 KE= 6.885201043496D+02 Exact polarizability: 237.847 -1.073 240.420 10.478 24.368 209.202 Approx polarizability: 257.988 0.861 290.039 14.672 37.765 261.200 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 --- -5.1480 -1.9716 0.0006 0.0007 0.0008 7.0470 Low frequencies --- 22.6601 33.4782 47.7015 Diagonal vibrational polarizability: 43.9986374 33.5906295 22.0499987 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 -- 22.0850 33.3401 47.6196 Red. masses -- 3.7799 5.3906 4.1316 Frc consts -- 0.0011 0.0035 0.0055 IR Inten -- 0.0275 0.2978 0.2449 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 -0.02 0.07 -0.02 -0.02 0.07 0.03 2 6 0.01 -0.00 0.02 0.01 0.09 -0.08 0.01 0.03 0.01 3 6 0.01 0.00 0.03 -0.04 0.04 -0.02 -0.02 0.01 -0.00 4 6 -0.08 -0.10 0.16 -0.06 0.03 -0.02 -0.12 -0.05 0.07 5 6 -0.08 -0.09 0.16 -0.12 -0.03 0.05 -0.15 -0.08 0.06 6 6 0.03 0.02 0.03 -0.17 -0.08 0.12 -0.08 -0.06 -0.01 7 6 0.13 0.13 -0.11 -0.16 -0.08 0.11 0.02 -0.00 -0.09 8 6 0.12 0.11 -0.11 -0.09 -0.01 0.03 0.05 0.03 -0.08 9 1 0.20 0.19 -0.21 -0.08 -0.01 0.03 0.12 0.07 -0.14 10 1 0.22 0.22 -0.22 -0.20 -0.12 0.16 0.07 0.02 -0.16 11 1 0.04 0.03 0.03 -0.22 -0.13 0.18 -0.11 -0.08 -0.02 12 1 -0.16 -0.18 0.27 -0.13 -0.03 0.06 -0.23 -0.12 0.12 13 1 -0.17 -0.20 0.27 -0.02 0.08 -0.06 -0.17 -0.07 0.13 14 8 0.01 0.01 0.00 0.08 0.13 -0.16 0.05 0.03 0.00 15 6 -0.00 -0.01 -0.01 0.03 0.02 -0.02 -0.00 0.04 -0.00 16 6 -0.09 0.08 -0.06 -0.03 0.08 -0.04 0.17 -0.07 0.01 17 6 -0.12 0.08 -0.09 0.04 0.02 -0.03 0.23 -0.13 -0.00 18 6 -0.05 -0.00 -0.07 0.18 -0.10 0.00 0.10 -0.07 -0.04 19 6 0.04 -0.09 -0.02 0.24 -0.15 0.03 -0.09 0.05 -0.06 20 6 0.06 -0.10 0.01 0.17 -0.09 0.02 -0.14 0.10 -0.04 21 1 0.13 -0.17 0.05 0.21 -0.14 0.04 -0.28 0.19 -0.05 22 1 0.09 -0.16 -0.01 0.34 -0.25 0.06 -0.20 0.09 -0.08 23 1 -0.07 -0.00 -0.10 0.24 -0.15 0.01 0.14 -0.12 -0.05 24 1 -0.18 0.15 -0.13 -0.01 0.06 -0.06 0.37 -0.22 0.01 25 1 -0.14 0.14 -0.07 -0.12 0.17 -0.07 0.27 -0.11 0.04 26 8 0.00 -0.01 0.03 -0.06 0.05 0.05 -0.01 0.07 0.11 27 1 0.01 -0.01 0.02 0.01 0.08 -0.04 0.05 0.06 0.06 28 1 0.02 0.01 0.02 -0.05 0.10 -0.04 -0.03 0.11 0.02 4 5 6 A A A Frequencies -- 87.5361 141.1905 161.0714 Red. masses -- 8.5071 4.8751 5.2636 Frc consts -- 0.0384 0.0573 0.0805 IR Inten -- 0.2216 0.1342 1.5645 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.13 -0.06 0.05 -0.01 -0.08 0.06 -0.05 2 6 -0.09 -0.04 0.08 -0.05 -0.08 0.00 -0.02 -0.07 -0.11 3 6 -0.06 -0.01 0.03 -0.13 -0.16 0.12 0.04 -0.03 -0.19 4 6 -0.09 -0.02 0.04 -0.05 -0.15 0.10 0.13 -0.09 -0.13 5 6 -0.11 -0.03 0.02 0.10 -0.00 -0.01 0.13 -0.09 0.07 6 6 -0.07 -0.02 -0.03 0.16 0.12 -0.09 0.04 -0.02 0.17 7 6 -0.02 0.00 -0.05 0.02 0.05 0.01 -0.03 0.07 0.06 8 6 -0.02 -0.00 -0.02 -0.12 -0.10 0.11 -0.02 0.06 -0.13 9 1 0.01 0.01 -0.03 -0.20 -0.12 0.14 -0.10 0.12 -0.20 10 1 0.02 0.01 -0.10 0.04 0.12 -0.02 -0.09 0.15 0.13 11 1 -0.07 -0.02 -0.04 0.31 0.26 -0.21 0.01 -0.04 0.33 12 1 -0.15 -0.05 0.05 0.19 0.03 -0.06 0.20 -0.15 0.14 13 1 -0.13 -0.04 0.08 -0.08 -0.22 0.14 0.18 -0.15 -0.18 14 8 -0.27 -0.17 0.36 0.10 -0.02 -0.13 -0.04 -0.17 0.06 15 6 -0.00 0.08 -0.09 -0.13 0.10 -0.03 -0.05 0.03 -0.08 16 6 -0.03 0.05 -0.04 -0.11 0.09 -0.03 -0.06 0.01 -0.04 17 6 0.08 0.00 0.05 0.02 -0.01 0.00 -0.02 0.01 0.02 18 6 0.22 -0.02 0.08 0.11 -0.09 0.03 0.04 0.02 0.03 19 6 0.23 0.03 0.03 0.03 -0.03 0.01 0.04 0.06 -0.01 20 6 0.11 0.08 -0.07 -0.09 0.07 -0.02 -0.01 0.06 -0.07 21 1 0.14 0.10 -0.10 -0.13 0.09 -0.03 -0.00 0.10 -0.11 22 1 0.33 0.01 0.05 0.09 -0.08 0.03 0.08 0.08 0.00 23 1 0.33 -0.08 0.16 0.24 -0.18 0.06 0.08 0.01 0.08 24 1 0.07 -0.03 0.10 0.06 -0.04 0.01 -0.03 -0.02 0.06 25 1 -0.11 0.05 -0.06 -0.15 0.13 -0.04 -0.11 0.00 -0.05 26 8 0.11 0.07 -0.28 0.07 0.12 0.00 -0.06 0.09 0.25 27 1 -0.16 -0.02 0.00 0.23 0.10 -0.10 0.03 -0.05 0.31 28 1 0.11 -0.03 -0.08 -0.06 0.03 -0.01 -0.19 0.21 -0.12 7 8 9 A A A Frequencies -- 189.4126 248.6182 305.1585 Red. masses -- 5.2844 4.5724 5.9386 Frc consts -- 0.1117 0.1665 0.3258 IR Inten -- 5.4125 9.4914 9.9153 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.06 -0.01 0.04 0.03 0.06 -0.01 -0.02 2 6 -0.03 -0.01 0.01 -0.04 -0.02 -0.06 0.03 -0.04 -0.01 3 6 -0.10 -0.06 0.11 -0.11 -0.08 -0.10 -0.04 0.02 -0.02 4 6 -0.11 -0.05 0.10 -0.05 -0.13 -0.06 -0.09 0.06 -0.04 5 6 -0.04 0.02 -0.01 0.03 -0.05 0.01 -0.09 0.08 -0.02 6 6 0.04 0.07 -0.10 0.02 0.08 0.01 -0.12 0.12 0.01 7 6 -0.01 0.01 -0.02 -0.09 0.09 -0.01 -0.09 0.12 0.01 8 6 -0.09 -0.06 0.10 -0.17 -0.00 -0.06 -0.08 0.10 -0.01 9 1 -0.11 -0.08 0.13 -0.27 0.03 -0.10 -0.13 0.13 -0.05 10 1 0.02 0.03 -0.06 -0.12 0.18 0.01 -0.08 0.11 -0.00 11 1 0.12 0.16 -0.22 0.09 0.15 0.03 -0.12 0.11 0.03 12 1 -0.02 0.04 -0.04 0.11 -0.09 0.05 -0.05 0.06 -0.00 13 1 -0.15 -0.08 0.15 -0.03 -0.21 -0.07 -0.09 0.09 -0.04 14 8 -0.03 0.00 -0.01 0.02 -0.07 0.03 0.08 -0.04 -0.00 15 6 0.14 -0.10 -0.13 0.11 0.03 0.17 -0.01 -0.08 -0.07 16 6 0.10 -0.12 -0.07 0.21 0.05 0.10 -0.01 -0.17 0.01 17 6 0.00 0.01 0.02 0.11 0.07 -0.05 -0.07 -0.12 0.07 18 6 -0.02 0.18 0.01 -0.07 0.08 -0.10 -0.13 -0.02 0.05 19 6 0.11 0.15 -0.05 -0.03 -0.04 0.03 -0.01 -0.05 -0.00 20 6 0.20 0.00 -0.13 0.10 -0.07 0.17 0.05 -0.12 -0.06 21 1 0.28 0.02 -0.20 0.11 -0.15 0.26 0.11 -0.16 -0.06 22 1 0.12 0.25 -0.05 -0.12 -0.11 0.01 0.04 0.01 0.01 23 1 -0.14 0.31 0.05 -0.22 0.15 -0.21 -0.22 0.07 0.07 24 1 -0.09 0.00 0.09 0.14 0.12 -0.13 -0.08 -0.13 0.10 25 1 0.09 -0.21 -0.07 0.31 0.10 0.13 -0.02 -0.28 0.01 26 8 -0.15 -0.08 0.19 -0.00 0.03 -0.09 0.38 0.14 0.07 27 1 -0.04 -0.06 0.09 -0.13 0.04 -0.00 0.50 -0.09 0.19 28 1 0.06 0.19 -0.11 -0.08 -0.07 0.04 0.05 0.02 -0.03 10 11 12 A A A Frequencies -- 362.6052 380.6761 408.6068 Red. masses -- 5.5998 5.6744 2.7915 Frc consts -- 0.4338 0.4845 0.2746 IR Inten -- 11.5865 40.1526 0.2596 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.12 0.11 -0.04 0.17 0.04 0.01 -0.00 -0.01 2 6 0.06 -0.04 0.11 0.03 0.13 0.09 0.02 0.02 -0.03 3 6 -0.05 -0.04 -0.05 -0.02 -0.01 -0.04 0.02 0.01 -0.02 4 6 -0.07 0.00 -0.09 0.02 -0.04 -0.02 0.10 0.09 -0.12 5 6 -0.05 0.04 -0.03 0.05 -0.03 0.03 -0.12 -0.11 0.14 6 6 -0.11 0.10 0.04 0.06 -0.03 0.02 0.01 0.02 -0.02 7 6 -0.09 0.13 0.00 0.01 -0.01 -0.00 0.10 0.10 -0.12 8 6 -0.09 0.08 -0.06 -0.02 -0.04 -0.04 -0.11 -0.11 0.14 9 1 -0.18 0.13 -0.12 -0.03 -0.04 -0.04 -0.27 -0.25 0.33 10 1 -0.09 0.15 0.00 -0.01 0.04 0.01 0.22 0.20 -0.26 11 1 -0.11 0.10 0.09 0.07 -0.02 0.03 0.03 0.03 -0.04 12 1 0.03 0.02 -0.00 0.05 -0.04 0.04 -0.25 -0.23 0.30 13 1 -0.05 0.00 -0.11 0.04 -0.09 -0.04 0.24 0.24 -0.29 14 8 0.25 -0.07 0.11 0.29 0.04 0.17 0.00 0.00 -0.00 15 6 0.05 -0.05 0.00 -0.04 -0.01 -0.11 0.01 -0.01 0.00 16 6 -0.06 0.07 -0.06 -0.04 -0.12 -0.02 0.01 -0.01 0.01 17 6 -0.04 0.06 -0.04 -0.04 -0.11 0.07 -0.03 0.02 -0.00 18 6 0.15 -0.04 0.02 -0.12 -0.02 0.06 0.01 -0.02 0.01 19 6 -0.00 0.07 -0.02 0.00 -0.03 -0.01 0.01 -0.01 0.00 20 6 -0.08 0.10 -0.05 0.03 -0.10 -0.09 -0.03 0.02 -0.01 21 1 -0.15 0.19 -0.11 0.10 -0.14 -0.08 -0.06 0.04 -0.01 22 1 -0.04 0.09 -0.03 0.08 0.03 0.01 0.02 -0.02 0.01 23 1 0.29 -0.15 0.06 -0.17 0.05 0.09 0.02 -0.03 0.01 24 1 -0.11 0.09 -0.03 -0.02 -0.16 0.11 -0.05 0.04 -0.01 25 1 -0.11 0.12 -0.07 -0.07 -0.24 -0.02 0.02 -0.02 0.01 26 8 -0.05 -0.25 0.01 -0.17 0.15 -0.17 0.01 -0.01 0.00 27 1 0.06 0.03 -0.33 -0.56 0.22 0.04 -0.07 -0.05 0.10 28 1 0.29 -0.16 0.15 0.11 0.21 0.06 -0.02 0.00 -0.02 13 14 15 A A A Frequencies -- 414.1796 420.8548 454.7759 Red. masses -- 2.5027 2.0991 1.5885 Frc consts -- 0.2530 0.2190 0.1936 IR Inten -- 10.3478 28.6730 61.0729 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 0.04 -0.00 -0.03 -0.02 -0.02 0.02 2 6 -0.04 -0.02 0.05 0.07 0.05 -0.08 -0.03 -0.05 0.02 3 6 -0.04 -0.03 0.04 0.07 0.06 -0.08 -0.06 -0.07 0.10 4 6 0.02 0.01 -0.01 -0.05 -0.04 0.06 0.01 0.03 -0.01 5 6 0.03 0.01 -0.02 -0.02 -0.01 0.02 0.02 0.04 -0.04 6 6 -0.02 -0.04 0.04 0.05 0.06 -0.07 -0.06 -0.04 0.06 7 6 0.02 0.01 -0.02 -0.06 -0.04 0.07 0.04 0.04 -0.04 8 6 0.02 0.01 -0.03 -0.01 -0.00 0.01 0.02 0.02 -0.00 9 1 0.05 0.03 -0.06 -0.05 -0.03 0.05 0.07 0.07 -0.07 10 1 0.04 0.04 -0.05 -0.13 -0.12 0.16 0.11 0.08 -0.12 11 1 -0.05 -0.07 0.08 0.13 0.13 -0.16 -0.12 -0.09 0.12 12 1 0.05 0.04 -0.05 -0.05 -0.05 0.06 0.08 0.10 -0.11 13 1 0.05 0.02 -0.05 -0.14 -0.12 0.16 0.06 0.10 -0.08 14 8 -0.00 0.01 -0.00 0.00 0.01 0.02 0.03 -0.02 -0.06 15 6 -0.03 0.02 -0.01 0.04 -0.02 0.01 -0.01 -0.00 0.00 16 6 0.15 -0.12 0.04 0.04 -0.03 0.03 0.02 -0.00 -0.01 17 6 -0.11 0.09 -0.03 -0.09 0.05 -0.01 0.01 0.02 -0.02 18 6 -0.03 0.03 -0.01 0.02 -0.05 0.02 0.02 0.02 -0.01 19 6 0.15 -0.11 0.04 0.03 -0.04 0.01 0.02 0.01 0.01 20 6 -0.11 0.09 -0.03 -0.09 0.05 -0.02 -0.00 0.02 0.00 21 1 -0.25 0.20 -0.08 -0.21 0.13 -0.03 0.00 0.02 -0.01 22 1 0.33 -0.24 0.09 0.07 -0.07 0.02 0.03 -0.01 0.01 23 1 -0.07 0.06 -0.02 0.06 -0.08 0.03 0.02 0.02 -0.01 24 1 -0.26 0.20 -0.07 -0.18 0.14 -0.05 -0.01 0.02 -0.01 25 1 0.34 -0.26 0.08 0.07 -0.07 0.04 0.04 0.00 -0.00 26 8 -0.02 0.02 -0.00 0.03 -0.01 -0.00 0.02 0.00 -0.03 27 1 0.28 0.16 -0.36 -0.44 -0.23 0.56 -0.55 -0.27 0.66 28 1 0.03 -0.01 0.03 -0.04 0.03 -0.05 -0.04 0.02 0.01 16 17 18 A A A Frequencies -- 484.7154 526.7590 604.2154 Red. masses -- 6.1848 3.7460 4.4197 Frc consts -- 0.8561 0.6124 0.9507 IR Inten -- 4.5335 31.7266 68.8057 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.01 0.14 0.06 0.10 -0.16 -0.18 -0.02 0.14 2 6 -0.07 0.16 0.18 0.04 0.03 -0.12 -0.13 -0.09 0.06 3 6 -0.14 -0.04 -0.05 -0.07 -0.07 0.11 0.04 0.06 -0.04 4 6 0.03 -0.12 -0.08 -0.01 0.01 0.03 0.03 0.05 0.01 5 6 0.12 -0.09 -0.00 0.03 0.04 -0.04 -0.03 -0.00 0.04 6 6 0.09 -0.10 0.05 -0.05 -0.04 0.05 0.04 0.02 -0.05 7 6 -0.03 -0.01 -0.08 0.04 0.02 -0.03 -0.01 -0.03 0.03 8 6 -0.11 -0.08 -0.15 0.01 0.00 0.03 0.04 0.02 -0.01 9 1 -0.09 -0.06 -0.17 0.10 0.08 -0.07 -0.01 -0.06 0.10 10 1 -0.06 0.16 -0.06 0.13 0.09 -0.14 -0.10 -0.13 0.13 11 1 0.11 -0.08 0.14 -0.08 -0.07 0.07 0.02 -0.00 -0.04 12 1 0.18 -0.07 -0.03 0.10 0.13 -0.15 -0.15 -0.07 0.13 13 1 0.13 -0.25 -0.17 0.04 0.08 -0.03 -0.03 0.01 0.09 14 8 -0.17 0.31 -0.00 -0.01 -0.05 0.03 0.04 -0.06 -0.05 15 6 0.10 -0.09 -0.01 0.24 -0.07 0.04 0.03 -0.20 0.06 16 6 -0.02 -0.02 -0.04 0.01 0.01 0.09 0.05 -0.11 -0.10 17 6 -0.06 0.02 0.01 -0.10 0.06 0.03 -0.08 0.04 -0.10 18 6 0.06 -0.05 0.04 0.04 -0.18 0.07 0.21 0.03 -0.01 19 6 -0.04 0.04 -0.01 -0.12 0.00 -0.05 -0.05 0.11 0.05 20 6 -0.01 -0.02 -0.05 -0.00 -0.04 -0.00 0.06 -0.04 0.05 21 1 -0.07 0.05 -0.09 -0.24 0.06 0.03 -0.05 0.17 -0.13 22 1 -0.11 0.15 -0.03 -0.31 0.20 -0.10 -0.36 0.25 -0.03 23 1 0.13 -0.10 0.07 0.09 -0.22 0.07 0.17 0.05 -0.02 24 1 -0.15 0.07 0.01 -0.27 0.26 -0.10 -0.42 0.18 -0.04 25 1 -0.12 0.01 -0.06 -0.20 0.09 0.03 -0.07 0.10 -0.14 26 8 0.14 -0.01 0.03 -0.05 0.08 -0.00 0.01 0.15 -0.07 27 1 -0.03 -0.06 0.22 0.15 0.14 -0.20 0.06 0.11 -0.07 28 1 0.33 0.01 0.19 -0.09 0.14 -0.20 -0.15 -0.03 0.16 19 20 21 A A A Frequencies -- 631.0450 633.7531 678.9047 Red. masses -- 6.4098 6.4526 5.6340 Frc consts -- 1.5039 1.5270 1.5300 IR Inten -- 0.2344 0.4674 11.2591 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.02 0.03 0.02 -0.00 0.07 0.07 0.13 2 6 0.00 0.01 -0.00 0.00 -0.03 -0.00 -0.02 -0.17 0.19 3 6 -0.07 -0.05 -0.10 -0.00 -0.04 -0.04 0.15 -0.14 -0.01 4 6 -0.24 0.06 -0.15 -0.10 0.02 -0.07 -0.01 -0.09 -0.18 5 6 -0.06 0.28 0.16 -0.04 0.10 0.05 -0.07 -0.12 -0.09 6 6 0.07 0.05 0.11 0.01 0.05 0.03 -0.11 0.18 -0.04 7 6 0.27 -0.07 0.16 0.11 -0.02 0.08 0.07 0.04 0.14 8 6 0.06 -0.26 -0.15 0.04 -0.09 -0.04 0.12 0.06 0.07 9 1 -0.06 -0.20 -0.21 -0.03 -0.06 -0.07 -0.12 0.07 0.07 10 1 0.21 0.09 0.21 0.09 0.01 0.10 0.03 -0.25 0.21 11 1 -0.10 -0.13 -0.19 -0.06 -0.03 -0.09 -0.16 0.13 0.02 12 1 0.07 0.24 0.21 0.02 0.07 0.09 0.01 -0.33 0.16 13 1 -0.17 -0.09 -0.21 -0.08 -0.02 -0.08 -0.16 -0.03 -0.03 14 8 -0.01 0.01 0.00 -0.03 -0.02 -0.03 -0.11 0.02 -0.12 15 6 -0.00 0.01 0.05 0.01 -0.03 -0.13 0.07 0.09 -0.03 16 6 -0.05 -0.03 0.09 0.13 0.08 -0.23 0.02 0.03 0.10 17 6 -0.07 -0.10 -0.05 0.17 0.26 0.13 -0.03 0.02 0.06 18 6 0.01 -0.01 -0.05 -0.01 0.03 0.13 -0.06 -0.10 0.04 19 6 0.05 0.03 -0.10 -0.13 -0.08 0.27 0.01 -0.00 -0.14 20 6 0.06 0.09 0.05 -0.16 -0.24 -0.11 0.05 -0.00 -0.08 21 1 0.03 0.08 0.08 -0.09 -0.19 -0.20 -0.02 -0.04 0.01 22 1 -0.01 -0.02 -0.12 -0.02 0.07 0.30 0.04 0.12 -0.13 23 1 0.02 0.06 0.08 -0.05 -0.13 -0.22 -0.04 -0.07 0.10 24 1 -0.06 -0.08 -0.09 0.11 0.22 0.22 0.01 0.10 -0.06 25 1 -0.01 0.03 0.10 0.02 -0.06 -0.26 -0.02 -0.04 0.10 26 8 0.01 -0.00 0.00 -0.01 -0.01 -0.01 -0.07 0.07 -0.03 27 1 0.03 -0.03 0.01 -0.02 0.02 -0.02 -0.21 0.16 -0.01 28 1 -0.06 -0.03 -0.02 0.06 0.06 -0.01 0.25 0.16 0.15 22 23 24 A A A Frequencies -- 696.5802 705.1315 713.7803 Red. masses -- 1.9296 3.4700 1.5967 Frc consts -- 0.5516 1.0165 0.4793 IR Inten -- 53.4998 45.6094 91.6003 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.02 -0.00 0.01 0.00 -0.00 -0.00 2 6 -0.02 -0.01 0.01 0.15 0.10 -0.08 0.01 0.01 -0.01 3 6 -0.07 -0.04 0.07 0.07 -0.10 0.01 0.01 0.00 -0.00 4 6 0.05 0.06 -0.04 -0.06 -0.12 -0.06 -0.01 -0.01 0.01 5 6 -0.08 -0.06 0.11 -0.03 -0.09 -0.08 0.00 0.00 -0.01 6 6 0.06 0.02 -0.05 -0.12 0.07 0.04 -0.01 -0.00 0.01 7 6 -0.09 -0.08 0.08 0.06 0.03 0.09 0.01 0.00 -0.00 8 6 0.04 0.04 -0.07 0.04 -0.00 0.10 -0.00 -0.01 0.01 9 1 0.28 0.24 -0.34 0.10 0.21 -0.17 -0.00 0.00 0.00 10 1 0.04 0.07 -0.08 0.33 0.12 -0.23 0.02 0.02 -0.02 11 1 0.34 0.28 -0.39 0.09 0.26 -0.19 -0.00 0.00 -0.00 12 1 0.05 0.09 -0.08 0.35 0.05 -0.29 0.03 0.02 -0.03 13 1 0.30 0.28 -0.34 0.08 0.13 -0.24 0.00 -0.00 -0.01 14 8 0.01 -0.01 -0.01 -0.05 0.07 0.06 -0.00 0.00 0.01 15 6 0.01 0.01 -0.01 -0.06 -0.08 0.04 -0.07 0.05 -0.02 16 6 0.00 0.01 0.02 -0.04 -0.06 -0.09 0.05 -0.04 0.01 17 6 -0.00 0.01 0.01 -0.01 -0.07 -0.07 -0.10 0.08 -0.03 18 6 -0.01 -0.01 0.01 0.06 0.09 -0.04 0.05 -0.03 0.01 19 6 -0.00 -0.00 -0.02 0.01 0.01 0.10 -0.10 0.08 -0.02 20 6 0.01 -0.00 -0.01 -0.03 0.02 0.07 0.04 -0.03 0.02 21 1 0.01 -0.02 0.01 0.00 0.09 -0.03 0.39 -0.29 0.11 22 1 0.02 0.00 -0.01 -0.07 -0.08 0.09 0.17 -0.14 0.05 23 1 0.01 -0.03 0.01 0.02 0.12 -0.05 0.47 -0.35 0.12 24 1 0.03 0.01 -0.01 -0.10 -0.13 0.05 0.16 -0.13 0.05 25 1 0.02 -0.02 0.02 -0.02 0.03 -0.09 0.38 -0.30 0.10 26 8 0.00 -0.01 0.00 -0.01 0.04 -0.01 -0.00 -0.00 0.01 27 1 -0.01 -0.01 0.02 0.05 0.05 -0.07 0.01 -0.00 -0.01 28 1 0.02 -0.00 -0.00 -0.16 -0.02 -0.01 -0.01 -0.01 -0.01 25 26 27 A A A Frequencies -- 775.1694 780.3938 853.8899 Red. masses -- 2.0643 2.4258 2.7315 Frc consts -- 0.7308 0.8704 1.1734 IR Inten -- 46.3663 16.0036 10.6249 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.06 0.02 0.02 0.13 0.22 0.10 0.05 2 6 0.01 0.02 -0.01 -0.03 -0.06 -0.01 0.06 -0.08 -0.01 3 6 -0.08 -0.08 0.10 0.05 0.06 -0.07 0.02 -0.01 -0.00 4 6 0.04 0.03 -0.07 -0.03 -0.00 0.07 0.04 0.07 -0.01 5 6 -0.00 -0.01 -0.01 -0.00 0.03 0.02 0.02 0.08 0.02 6 6 0.04 0.06 -0.06 -0.02 -0.05 0.04 0.02 -0.03 0.00 7 6 0.00 -0.00 0.02 -0.01 -0.00 -0.02 -0.08 -0.03 -0.01 8 6 0.04 0.03 -0.04 -0.04 -0.02 0.02 -0.06 -0.03 0.00 9 1 -0.02 -0.01 0.02 0.01 -0.00 -0.00 0.13 0.15 -0.24 10 1 -0.22 -0.23 0.29 0.13 0.16 -0.20 0.11 0.24 -0.25 11 1 -0.19 -0.16 0.23 0.14 0.10 -0.18 0.04 -0.00 -0.04 12 1 -0.25 -0.27 0.32 0.14 0.23 -0.22 -0.22 -0.06 0.20 13 1 -0.07 -0.07 0.06 0.05 0.06 -0.02 -0.18 -0.16 0.26 14 8 0.00 0.01 0.01 -0.03 -0.06 -0.05 -0.06 -0.06 -0.07 15 6 0.09 -0.10 0.04 0.16 -0.11 0.04 -0.04 0.05 -0.02 16 6 -0.06 0.01 -0.04 -0.06 0.05 -0.02 -0.02 -0.05 -0.05 17 6 -0.01 -0.04 -0.03 0.01 -0.01 0.01 -0.04 -0.09 -0.05 18 6 -0.03 0.08 -0.04 -0.09 0.06 -0.01 0.06 0.01 -0.01 19 6 -0.01 -0.00 0.06 0.03 -0.01 -0.03 -0.02 -0.00 0.10 20 6 -0.06 0.04 0.04 -0.06 0.04 -0.05 -0.01 0.02 0.08 21 1 0.02 0.01 0.04 -0.01 0.01 -0.04 0.08 -0.04 0.10 22 1 0.21 -0.26 0.13 0.38 -0.22 0.07 -0.18 -0.03 0.06 23 1 0.25 -0.15 0.03 0.29 -0.22 0.11 -0.13 0.15 -0.05 24 1 0.22 -0.27 0.09 0.36 -0.27 0.10 -0.21 -0.05 0.00 25 1 0.02 -0.02 -0.02 0.00 -0.02 0.00 0.06 -0.09 -0.03 26 8 -0.01 0.03 0.00 -0.02 0.06 -0.02 -0.04 0.02 0.00 27 1 0.03 0.00 -0.00 -0.05 0.13 -0.06 -0.19 0.20 -0.06 28 1 -0.02 0.05 -0.08 0.05 0.03 0.13 0.34 0.19 0.05 28 29 30 A A A Frequencies -- 855.7212 859.2823 870.2136 Red. masses -- 1.4463 1.2566 3.8447 Frc consts -- 0.6240 0.5467 1.7154 IR Inten -- 2.1736 0.0753 2.4488 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.03 0.02 0.01 0.01 0.01 -0.03 -0.03 0.30 2 6 0.03 -0.02 -0.01 0.01 -0.00 -0.01 0.16 0.08 -0.23 3 6 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.07 -0.08 0.09 4 6 -0.04 -0.03 0.06 -0.01 -0.01 0.01 0.00 0.02 0.02 5 6 -0.03 -0.01 0.05 -0.01 -0.00 0.01 0.02 0.05 -0.00 6 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.05 0.02 -0.05 7 6 0.02 0.03 -0.06 0.00 0.01 -0.01 -0.01 0.00 -0.02 8 6 0.03 0.03 -0.06 0.01 0.01 -0.01 -0.02 -0.01 0.00 9 1 -0.24 -0.23 0.28 -0.05 -0.05 0.06 0.12 0.13 -0.18 10 1 -0.30 -0.24 0.33 -0.07 -0.05 0.07 -0.12 -0.06 0.10 11 1 -0.03 -0.05 0.05 -0.01 -0.01 0.01 -0.20 -0.21 0.24 12 1 0.20 0.23 -0.26 0.04 0.05 -0.06 -0.22 -0.13 0.23 13 1 0.27 0.27 -0.32 0.06 0.06 -0.07 0.06 0.09 -0.05 14 8 -0.02 -0.02 -0.02 -0.01 -0.01 -0.00 -0.07 -0.05 0.02 15 6 -0.02 0.02 -0.01 0.00 0.00 0.00 -0.05 0.01 0.02 16 6 -0.02 -0.00 -0.02 0.05 -0.04 0.01 0.00 0.02 -0.01 17 6 -0.03 -0.02 -0.02 0.05 -0.05 0.01 0.01 0.04 0.04 18 6 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.03 0.04 19 6 0.01 -0.01 0.04 -0.05 0.04 -0.01 0.05 0.01 -0.11 20 6 0.01 -0.00 0.03 -0.06 0.05 -0.02 0.01 -0.03 -0.11 21 1 -0.06 0.06 0.01 0.39 -0.30 0.11 0.05 -0.04 -0.14 22 1 -0.16 0.06 -0.01 0.36 -0.28 0.10 0.06 0.21 -0.12 23 1 -0.06 0.06 -0.02 -0.02 0.02 0.00 -0.11 0.09 0.07 24 1 0.01 -0.08 0.02 -0.38 0.28 -0.10 0.01 0.07 0.01 25 1 0.12 -0.11 0.02 -0.37 0.28 -0.10 0.09 -0.07 0.02 26 8 -0.02 0.01 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.02 27 1 -0.07 0.08 -0.02 -0.01 0.02 -0.01 -0.08 0.18 -0.13 28 1 0.11 0.06 0.02 0.02 0.01 0.01 -0.28 -0.19 0.29 31 32 33 A A A Frequencies -- 940.0864 958.0273 978.6289 Red. masses -- 1.4728 1.4779 6.3386 Frc consts -- 0.7669 0.7992 3.5767 IR Inten -- 5.6703 3.8301 219.5633 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.00 0.01 0.04 -0.05 -0.24 -0.11 2 6 -0.04 0.01 0.00 0.03 0.02 -0.05 0.33 -0.12 0.21 3 6 -0.01 0.01 -0.00 -0.04 -0.04 0.05 0.16 -0.12 0.05 4 6 0.00 -0.00 -0.01 0.06 0.06 -0.08 0.02 0.02 0.02 5 6 -0.00 -0.01 -0.01 -0.02 -0.02 0.03 0.00 0.12 0.10 6 6 -0.01 -0.00 0.00 -0.05 -0.05 0.06 0.00 0.02 0.03 7 6 0.02 -0.00 0.01 0.01 0.01 -0.01 -0.19 0.01 -0.15 8 6 0.01 0.01 0.00 0.05 0.05 -0.06 -0.05 -0.08 -0.11 9 1 -0.01 -0.02 0.04 -0.26 -0.26 0.34 -0.12 -0.10 -0.11 10 1 0.04 -0.01 -0.01 -0.04 -0.03 0.04 -0.28 0.18 -0.08 11 1 0.02 0.02 -0.04 0.29 0.28 -0.36 0.08 0.12 0.09 12 1 0.01 -0.02 -0.01 0.11 0.10 -0.13 -0.01 0.14 0.09 13 1 -0.02 -0.04 0.02 -0.33 -0.32 0.40 -0.03 0.05 0.08 14 8 0.01 0.00 0.00 -0.01 -0.00 0.01 -0.04 0.09 0.00 15 6 0.06 -0.05 0.02 -0.01 0.00 0.01 -0.01 -0.05 0.01 16 6 -0.08 0.07 -0.02 0.01 -0.01 -0.00 -0.02 0.01 0.05 17 6 0.01 0.00 0.01 -0.00 0.00 0.00 0.04 0.06 0.03 18 6 0.08 -0.06 0.02 -0.00 0.00 0.00 0.03 0.01 -0.02 19 6 0.01 -0.00 -0.01 0.01 0.00 -0.01 0.00 -0.00 -0.04 20 6 -0.08 0.06 -0.02 0.00 -0.01 -0.01 -0.02 -0.02 -0.03 21 1 0.41 -0.32 0.12 -0.01 0.01 -0.02 0.04 -0.05 -0.04 22 1 -0.02 0.02 -0.01 0.00 0.03 -0.01 0.04 -0.02 -0.03 23 1 -0.43 0.33 -0.12 0.02 -0.00 0.02 -0.03 0.03 -0.09 24 1 -0.03 0.04 -0.01 0.01 -0.01 0.01 0.06 0.08 -0.01 25 1 0.45 -0.35 0.12 -0.02 0.02 -0.01 0.04 -0.04 0.07 26 8 -0.00 0.02 -0.00 0.01 -0.01 -0.00 -0.12 0.19 -0.02 27 1 0.04 -0.02 0.01 -0.02 0.03 -0.02 0.18 -0.18 0.09 28 1 -0.02 -0.01 -0.01 -0.06 -0.03 0.03 -0.38 -0.14 -0.20 34 35 36 A A A Frequencies -- 990.0103 997.0069 1010.0440 Red. masses -- 1.3802 1.3894 1.3125 Frc consts -- 0.7970 0.8137 0.7889 IR Inten -- 0.0210 0.6753 0.8909 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 -0.01 -0.00 2 6 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 3 6 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 0.00 -0.00 4 6 -0.00 0.00 -0.00 -0.04 -0.04 0.05 0.00 0.00 -0.00 5 6 -0.00 -0.00 0.00 0.06 0.05 -0.07 -0.00 -0.00 -0.00 6 6 0.00 0.00 -0.00 -0.02 -0.01 0.02 -0.00 -0.00 -0.00 7 6 0.00 0.00 -0.00 -0.05 -0.04 0.05 0.00 0.00 0.00 8 6 -0.00 -0.00 0.00 0.06 0.05 -0.07 -0.00 -0.00 0.00 9 1 0.02 0.02 -0.02 -0.28 -0.29 0.37 0.01 0.01 -0.01 10 1 -0.01 -0.01 0.01 0.23 0.22 -0.29 -0.00 -0.01 0.01 11 1 -0.01 -0.01 0.02 0.09 0.09 -0.11 0.00 0.00 -0.00 12 1 0.02 0.01 -0.02 -0.29 -0.29 0.36 0.00 0.00 -0.01 13 1 -0.01 0.00 0.00 0.21 0.20 -0.26 -0.00 -0.01 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 0.07 -0.05 0.02 0.00 -0.00 0.00 -0.03 0.02 0.00 17 6 -0.08 0.06 -0.02 -0.00 0.00 -0.00 0.06 -0.04 0.02 18 6 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.07 0.07 -0.02 19 6 0.07 -0.05 0.02 0.00 -0.00 0.00 0.07 -0.05 0.02 20 6 -0.07 0.05 -0.02 -0.00 0.00 -0.00 -0.04 0.02 -0.01 21 1 0.36 -0.29 0.12 0.02 -0.01 0.00 0.21 -0.18 0.07 22 1 -0.36 0.28 -0.10 -0.03 0.02 -0.01 -0.42 0.31 -0.12 23 1 -0.05 0.04 -0.01 0.01 -0.01 0.01 0.46 -0.34 0.12 24 1 0.41 -0.32 0.12 0.01 -0.01 0.00 -0.36 0.28 -0.09 25 1 -0.37 0.29 -0.10 -0.02 0.02 -0.01 0.16 -0.13 0.05 26 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 27 1 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 28 1 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.00 37 38 39 A A A Frequencies -- 1018.4539 1019.1421 1020.2290 Red. masses -- 4.8726 1.4172 6.2095 Frc consts -- 2.9778 0.8673 3.8081 IR Inten -- 6.9950 0.4189 12.0739 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 -0.01 -0.00 0.00 0.01 0.02 0.07 -0.00 2 6 0.03 -0.02 0.01 0.00 0.01 -0.01 -0.04 0.01 -0.02 3 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.01 4 6 -0.21 -0.02 -0.20 0.05 0.02 0.01 0.14 0.02 0.13 5 6 -0.02 0.01 0.05 -0.04 -0.04 0.05 -0.00 -0.03 -0.03 6 6 0.23 -0.17 -0.03 0.02 0.09 -0.07 -0.13 0.13 -0.00 7 6 -0.06 -0.03 0.01 -0.05 -0.05 0.06 0.04 0.00 0.03 8 6 0.03 0.24 0.17 0.03 -0.01 -0.06 -0.01 -0.14 -0.11 9 1 -0.03 0.13 0.32 -0.16 -0.20 0.18 -0.03 -0.12 -0.15 10 1 0.13 0.16 -0.21 0.30 0.27 -0.36 0.02 -0.03 0.05 11 1 0.04 -0.37 0.22 -0.36 -0.26 0.39 -0.13 0.14 -0.04 12 1 0.12 0.14 -0.13 0.24 0.22 -0.28 -0.02 -0.03 -0.01 13 1 -0.24 -0.13 -0.17 -0.07 -0.09 0.15 0.14 0.08 0.14 14 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 15 6 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.01 0.02 -0.00 16 6 -0.04 -0.00 0.16 0.00 0.00 -0.02 -0.08 -0.00 0.33 17 6 -0.01 -0.01 -0.01 0.00 -0.00 0.00 -0.02 -0.02 -0.02 18 6 0.11 0.12 -0.07 -0.01 -0.01 0.01 0.22 0.24 -0.13 19 6 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.02 -0.00 0.03 20 6 -0.06 -0.12 -0.10 0.01 0.01 0.01 -0.13 -0.24 -0.19 21 1 -0.08 -0.11 -0.11 0.01 0.01 0.01 -0.15 -0.24 -0.21 22 1 0.00 -0.04 0.01 0.00 0.01 -0.00 -0.01 -0.06 0.02 23 1 0.10 0.13 -0.08 -0.01 -0.02 0.02 0.20 0.28 -0.13 24 1 -0.00 -0.02 0.01 -0.01 0.00 -0.00 0.00 -0.07 0.03 25 1 -0.05 0.00 0.17 0.01 -0.00 -0.02 -0.12 0.04 0.33 26 8 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.02 -0.04 0.01 27 1 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.05 0.05 -0.03 28 1 -0.02 0.00 -0.02 -0.01 -0.00 0.01 0.06 0.02 0.01 40 41 42 A A A Frequencies -- 1045.9028 1047.6428 1078.3226 Red. masses -- 2.3110 2.1638 3.7494 Frc consts -- 1.4894 1.3992 2.5687 IR Inten -- 7.0345 5.5900 134.4471 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.01 -0.02 -0.02 0.00 -0.19 0.29 -0.01 2 6 -0.01 0.00 -0.00 0.04 -0.01 0.02 0.08 -0.05 0.08 3 6 0.01 -0.01 -0.00 0.01 -0.01 0.01 0.12 -0.07 0.01 4 6 -0.00 -0.05 -0.04 -0.00 0.05 0.03 -0.04 0.02 -0.00 5 6 0.05 0.08 0.11 -0.05 -0.06 -0.08 -0.01 0.01 0.00 6 6 -0.07 0.07 0.00 0.07 -0.07 0.00 0.05 -0.01 0.03 7 6 -0.08 -0.06 -0.11 0.05 0.05 0.08 -0.07 0.02 -0.04 8 6 0.05 0.00 0.05 -0.04 -0.00 -0.04 -0.00 -0.03 -0.03 9 1 0.32 -0.09 0.15 -0.28 0.08 -0.13 -0.05 -0.01 -0.06 10 1 0.02 -0.31 -0.20 -0.04 0.29 0.17 -0.14 0.18 0.02 11 1 -0.07 0.09 0.01 0.07 -0.07 0.01 0.12 0.07 0.15 12 1 0.30 -0.03 0.23 -0.26 0.03 -0.20 -0.02 0.02 -0.00 13 1 0.09 -0.24 -0.13 -0.10 0.23 0.12 -0.15 0.30 0.09 14 8 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.02 0.02 -0.01 15 6 0.02 0.02 -0.00 0.02 0.01 -0.01 0.07 0.02 0.02 16 6 0.02 0.05 0.04 0.02 0.05 0.04 0.01 0.02 -0.07 17 6 -0.03 -0.08 -0.11 -0.02 -0.07 -0.12 -0.03 -0.03 0.01 18 6 -0.05 -0.05 0.03 -0.06 -0.06 0.03 0.02 0.03 0.03 19 6 0.00 0.04 0.12 0.00 0.05 0.14 0.01 -0.01 -0.05 20 6 0.00 -0.01 -0.07 0.01 -0.01 -0.07 -0.04 -0.02 0.01 21 1 0.14 0.05 -0.22 0.16 0.07 -0.26 -0.07 -0.16 0.21 22 1 0.13 0.26 0.16 0.15 0.29 0.17 -0.02 -0.02 -0.06 23 1 -0.05 -0.05 0.05 -0.06 -0.07 0.04 0.04 0.11 0.21 24 1 0.08 0.01 -0.30 0.11 0.03 -0.34 -0.16 -0.12 0.19 25 1 0.17 0.21 0.07 0.18 0.24 0.07 0.14 -0.03 -0.05 26 8 0.02 -0.03 -0.00 -0.00 0.00 -0.00 0.10 -0.19 -0.02 27 1 -0.00 -0.01 -0.01 0.01 -0.02 0.00 -0.09 0.08 -0.12 28 1 -0.04 -0.01 0.02 -0.10 -0.02 -0.01 -0.46 0.25 -0.08 43 44 45 A A A Frequencies -- 1102.8990 1108.8643 1179.5053 Red. masses -- 1.6757 1.6727 1.1357 Frc consts -- 1.2009 1.2118 0.9309 IR Inten -- 19.3927 14.0258 0.1365 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 -0.03 0.04 -0.04 0.01 0.01 0.00 -0.01 2 6 -0.01 -0.00 0.01 -0.02 0.00 -0.02 -0.00 -0.00 0.00 3 6 -0.02 0.01 -0.01 -0.03 0.07 0.03 0.00 0.00 -0.00 4 6 0.02 -0.01 0.01 -0.09 0.05 -0.04 -0.00 0.00 -0.00 5 6 -0.00 0.01 0.00 0.01 -0.09 -0.06 -0.00 -0.00 -0.00 6 6 -0.01 -0.01 -0.01 0.03 0.05 0.06 0.00 0.00 0.00 7 6 0.02 -0.00 0.01 -0.04 0.02 -0.02 0.00 -0.00 -0.00 8 6 -0.01 0.02 0.01 0.05 -0.09 -0.02 -0.00 0.00 -0.00 9 1 -0.06 0.05 -0.02 0.51 -0.27 0.17 -0.01 0.00 -0.00 10 1 0.04 -0.05 -0.01 -0.14 0.21 0.06 0.00 -0.01 -0.00 11 1 -0.05 -0.05 -0.08 0.24 0.27 0.41 0.00 0.01 0.01 12 1 -0.03 0.02 -0.01 0.19 -0.18 0.02 -0.00 0.00 -0.00 13 1 0.07 -0.10 -0.04 -0.21 0.28 0.05 -0.00 0.00 -0.00 14 8 0.01 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 -0.00 15 6 0.01 0.04 0.04 -0.01 0.01 0.00 -0.01 -0.01 0.01 16 6 0.07 0.05 -0.08 0.01 0.01 -0.01 -0.01 -0.01 -0.01 17 6 -0.04 -0.07 -0.03 -0.01 -0.01 -0.01 0.03 0.02 -0.04 18 6 0.01 0.04 0.08 0.00 0.01 0.01 0.00 0.03 0.07 19 6 0.03 0.01 -0.07 0.00 0.00 -0.01 -0.03 -0.04 -0.01 20 6 -0.07 -0.09 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.01 21 1 -0.29 -0.22 0.29 -0.05 -0.03 0.04 0.09 0.06 -0.13 22 1 0.17 0.19 -0.05 0.03 0.03 -0.00 -0.26 -0.37 -0.06 23 1 0.05 0.24 0.49 0.01 0.03 0.07 0.05 0.29 0.60 24 1 -0.17 -0.17 0.15 -0.02 -0.02 0.01 0.26 0.20 -0.40 25 1 0.28 0.36 -0.04 0.04 0.06 -0.00 -0.10 -0.14 -0.02 26 8 -0.02 0.04 0.00 -0.01 0.02 0.00 -0.00 -0.00 0.00 27 1 0.05 -0.06 0.04 -0.00 0.01 0.01 -0.01 0.01 -0.00 28 1 -0.01 -0.12 -0.02 0.03 -0.02 0.00 -0.01 -0.00 -0.01 46 47 48 A A A Frequencies -- 1181.9517 1197.2939 1201.6029 Red. masses -- 1.1272 1.9607 1.1750 Frc consts -- 0.9278 1.6560 0.9996 IR Inten -- 4.9736 72.9435 1.0364 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.05 -0.04 0.05 0.01 0.02 -0.02 2 6 -0.01 0.01 -0.01 0.03 -0.02 0.01 0.00 -0.00 0.00 3 6 0.01 -0.01 0.00 -0.04 0.03 -0.01 0.00 -0.00 -0.00 4 6 -0.00 0.00 -0.00 0.03 -0.04 -0.01 0.01 -0.01 -0.00 5 6 -0.03 0.01 -0.02 -0.03 0.01 -0.02 -0.01 0.01 -0.00 6 6 0.03 0.03 0.05 -0.00 0.01 0.01 0.00 0.00 0.00 7 6 0.02 -0.05 -0.02 0.01 0.02 0.02 -0.00 0.01 0.00 8 6 -0.01 0.01 -0.01 0.02 -0.01 0.01 0.01 -0.00 0.00 9 1 -0.24 0.10 -0.11 0.26 -0.10 0.12 0.06 -0.03 0.03 10 1 0.21 -0.48 -0.20 -0.04 0.13 0.07 -0.02 0.05 0.02 11 1 0.30 0.32 0.50 0.04 0.05 0.07 0.01 0.01 0.01 12 1 -0.31 0.14 -0.15 -0.35 0.15 -0.17 -0.08 0.04 -0.04 13 1 0.02 -0.04 -0.02 0.17 -0.36 -0.13 0.04 -0.07 -0.03 14 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 -0.01 -0.01 0.00 0.15 0.16 -0.07 -0.04 -0.05 0.02 16 6 -0.00 0.00 0.00 0.01 0.01 -0.02 0.03 0.04 0.01 17 6 0.00 0.00 0.00 -0.04 -0.06 -0.01 -0.01 -0.00 0.04 18 6 -0.00 -0.00 -0.00 0.01 0.02 -0.01 -0.01 -0.01 0.01 19 6 0.00 0.00 -0.00 -0.05 -0.04 0.06 -0.02 -0.04 -0.02 20 6 -0.00 -0.00 0.00 0.03 0.03 -0.03 0.02 0.02 -0.04 21 1 -0.00 -0.00 0.00 -0.01 0.00 0.04 0.28 0.19 -0.41 22 1 0.01 0.02 -0.00 -0.22 -0.28 0.03 -0.25 -0.34 -0.07 23 1 -0.00 -0.00 -0.01 0.01 0.00 -0.03 -0.01 0.00 0.02 24 1 0.00 0.00 -0.00 -0.17 -0.15 0.17 -0.19 -0.14 0.32 25 1 0.01 0.01 0.00 -0.15 -0.21 -0.06 0.33 0.45 0.08 26 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 27 1 -0.00 0.00 0.00 0.09 -0.13 0.04 -0.02 0.03 -0.01 28 1 0.04 0.00 0.01 -0.24 -0.27 0.07 0.07 0.06 -0.02 49 50 51 A A A Frequencies -- 1204.6845 1226.5735 1269.9964 Red. masses -- 1.3583 1.5492 2.9833 Frc consts -- 1.1614 1.3733 2.8350 IR Inten -- 7.9695 7.5831 263.0539 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.05 0.02 -0.11 -0.02 0.02 -0.12 0.02 0.03 2 6 -0.01 0.01 0.00 -0.03 0.06 -0.07 0.23 -0.08 0.05 3 6 -0.00 0.01 0.01 0.08 -0.10 0.01 -0.16 0.18 0.02 4 6 -0.04 0.05 0.01 -0.00 0.00 -0.00 -0.01 0.02 0.01 5 6 0.05 -0.03 0.02 -0.01 0.03 0.01 0.02 -0.06 -0.03 6 6 -0.00 -0.01 -0.01 0.01 -0.01 0.00 -0.01 0.01 -0.00 7 6 0.01 -0.03 -0.01 -0.03 0.01 -0.02 0.06 -0.02 0.04 8 6 -0.03 0.01 -0.02 0.02 -0.01 0.00 -0.05 0.02 -0.02 9 1 -0.34 0.14 -0.16 -0.05 0.00 -0.01 0.05 -0.01 0.02 10 1 0.13 -0.29 -0.12 -0.09 0.13 0.02 0.16 -0.24 -0.05 11 1 -0.03 -0.04 -0.05 0.02 0.00 0.02 -0.03 -0.02 -0.04 12 1 0.47 -0.22 0.22 -0.05 0.05 -0.00 0.19 -0.14 0.05 13 1 -0.19 0.38 0.15 -0.07 0.15 0.07 0.10 -0.25 -0.09 14 8 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.03 -0.03 -0.02 15 6 0.07 0.08 -0.03 0.03 0.01 -0.07 -0.00 -0.06 -0.10 16 6 0.02 0.02 -0.01 0.01 0.03 0.02 0.02 0.03 0.03 17 6 -0.02 -0.03 0.00 -0.02 -0.02 0.01 -0.02 -0.01 0.04 18 6 0.00 0.01 -0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.03 19 6 -0.03 -0.03 0.03 -0.00 0.01 0.02 0.02 0.04 0.01 20 6 0.02 0.02 -0.02 -0.00 0.00 0.02 -0.02 -0.00 0.05 21 1 0.05 0.04 -0.06 -0.07 -0.04 0.12 -0.07 -0.05 0.15 22 1 -0.16 -0.21 0.01 -0.07 -0.10 0.01 -0.06 -0.08 -0.01 23 1 0.00 0.00 -0.01 0.01 0.04 0.07 0.01 0.03 0.07 24 1 -0.13 -0.11 0.16 0.00 -0.00 -0.02 0.08 0.07 -0.11 25 1 -0.00 -0.01 -0.02 0.05 0.05 0.03 0.10 0.13 0.05 26 8 -0.01 0.01 -0.00 -0.02 0.01 -0.01 -0.00 -0.02 -0.03 27 1 0.02 -0.03 0.01 0.26 -0.32 0.10 0.14 -0.17 0.01 28 1 -0.14 -0.11 0.01 0.78 0.09 0.20 0.31 0.59 -0.03 52 53 54 A A A Frequencies -- 1297.4990 1330.2591 1343.5858 Red. masses -- 1.9270 4.8207 2.4482 Frc consts -- 1.9114 5.0261 2.6040 IR Inten -- 122.0953 29.0803 7.6987 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.13 -0.03 -0.01 -0.00 -0.00 -0.04 -0.10 0.01 2 6 0.06 -0.04 0.02 -0.05 0.03 -0.03 0.00 0.02 -0.01 3 6 -0.03 0.04 0.01 0.17 0.17 0.27 -0.00 -0.01 -0.00 4 6 -0.01 0.02 0.01 0.05 -0.16 -0.09 0.00 -0.00 -0.00 5 6 0.00 -0.02 -0.01 -0.19 0.07 -0.11 0.00 0.00 0.00 6 6 0.00 -0.00 -0.00 0.09 0.09 0.14 -0.00 0.00 0.00 7 6 0.01 -0.01 0.01 0.07 -0.20 -0.09 -0.00 0.00 0.00 8 6 -0.01 0.00 -0.01 -0.15 0.05 -0.09 0.00 0.00 0.00 9 1 -0.02 0.01 -0.01 -0.20 0.07 -0.10 0.02 -0.01 0.01 10 1 0.03 -0.05 -0.01 -0.21 0.42 0.15 0.01 -0.01 -0.00 11 1 0.00 -0.00 0.00 -0.08 -0.09 -0.13 -0.01 -0.01 -0.01 12 1 0.10 -0.06 0.03 0.37 -0.19 0.16 -0.04 0.02 -0.01 13 1 0.02 -0.04 -0.02 0.08 -0.24 -0.12 -0.00 0.00 0.00 14 8 -0.01 -0.01 -0.01 0.01 -0.04 -0.01 -0.00 -0.00 0.00 15 6 -0.02 0.03 0.15 0.00 0.01 -0.00 0.02 0.06 0.06 16 6 -0.04 -0.07 -0.03 -0.00 -0.00 0.00 -0.09 -0.12 0.00 17 6 0.04 0.03 -0.06 0.00 -0.00 -0.00 0.06 0.05 -0.10 18 6 0.00 0.02 0.06 0.00 0.00 0.00 0.01 0.07 0.14 19 6 -0.03 -0.06 -0.03 -0.00 -0.00 0.00 -0.08 -0.11 -0.00 20 6 0.02 0.01 -0.06 0.00 0.00 -0.00 0.09 0.08 -0.11 21 1 0.10 0.06 -0.17 -0.01 -0.00 0.01 -0.21 -0.14 0.35 22 1 0.14 0.18 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.02 23 1 -0.01 -0.04 -0.09 -0.00 -0.00 -0.00 -0.02 -0.11 -0.24 24 1 -0.07 -0.05 0.11 -0.01 -0.00 0.01 -0.02 -0.02 0.04 25 1 -0.05 -0.09 -0.03 -0.00 -0.00 -0.00 0.22 0.31 0.07 26 8 -0.05 -0.00 -0.02 0.01 0.00 0.01 0.02 -0.00 0.00 27 1 0.36 -0.49 0.17 -0.10 0.13 -0.03 -0.13 0.20 -0.08 28 1 0.30 -0.48 0.21 0.08 -0.07 0.03 0.13 0.60 -0.14 55 56 57 A A A Frequencies -- 1358.0295 1376.2596 1415.4926 Red. masses -- 1.4893 1.2901 1.2965 Frc consts -- 1.6182 1.4397 1.5305 IR Inten -- 18.7100 1.3679 86.6964 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 -0.03 -0.06 -0.01 -0.08 -0.02 -0.08 2 6 0.01 -0.01 0.01 0.00 0.01 -0.00 0.06 0.01 0.02 3 6 -0.03 -0.04 -0.05 -0.00 0.00 0.00 -0.01 -0.00 -0.01 4 6 0.06 -0.08 -0.02 -0.00 0.00 -0.00 -0.01 0.01 0.00 5 6 -0.03 0.02 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 6 6 0.05 0.04 0.08 -0.00 -0.00 -0.00 0.01 0.00 0.01 7 6 0.03 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.02 0.01 8 6 -0.10 0.07 -0.03 0.01 -0.00 0.00 -0.02 0.01 -0.01 9 1 0.46 -0.17 0.24 -0.02 0.01 -0.01 0.11 -0.05 0.05 10 1 0.13 -0.26 -0.09 -0.01 0.01 0.00 0.06 -0.13 -0.05 11 1 -0.13 -0.16 -0.23 0.00 0.00 0.01 -0.04 -0.05 -0.07 12 1 -0.19 0.09 -0.08 -0.01 0.00 -0.00 -0.03 0.00 -0.02 13 1 -0.22 0.52 0.23 0.01 -0.03 -0.02 -0.02 0.04 0.02 14 8 0.00 0.01 0.01 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 15 6 -0.00 0.00 0.01 0.01 0.05 0.08 0.02 -0.00 -0.00 16 6 0.00 0.00 -0.00 0.03 0.04 -0.00 -0.00 0.00 0.00 17 6 0.00 -0.00 -0.00 0.02 0.01 -0.04 0.01 0.01 -0.01 18 6 -0.00 -0.00 -0.00 -0.00 -0.02 -0.04 -0.00 -0.00 -0.00 19 6 0.00 -0.00 -0.00 -0.03 -0.04 -0.01 -0.01 -0.01 0.00 20 6 -0.00 -0.00 0.00 -0.03 -0.02 0.03 0.00 0.00 0.00 21 1 0.02 0.01 -0.03 0.22 0.15 -0.34 0.00 -0.01 0.01 22 1 0.01 0.01 0.00 0.20 0.27 0.03 0.01 0.02 0.01 23 1 0.00 0.01 0.01 0.02 0.12 0.25 0.00 0.01 0.03 24 1 -0.01 -0.01 0.01 -0.19 -0.15 0.27 -0.02 -0.02 0.03 25 1 -0.01 -0.02 -0.00 -0.27 -0.37 -0.06 -0.00 -0.02 0.00 26 8 -0.01 0.00 -0.01 0.01 -0.00 -0.00 0.04 0.01 0.05 27 1 0.10 -0.12 0.03 -0.06 0.09 -0.04 -0.44 0.54 -0.11 28 1 -0.06 0.09 -0.03 0.17 0.46 -0.10 0.40 -0.49 0.16 58 59 60 A A A Frequencies -- 1481.5379 1487.9866 1527.5220 Red. masses -- 2.1615 2.1371 2.1079 Frc consts -- 2.7953 2.7879 2.8979 IR Inten -- 23.0748 6.4880 1.4687 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.02 0.04 0.03 0.01 0.00 0.01 2 6 0.03 -0.03 0.01 -0.01 0.00 -0.01 -0.03 0.02 -0.01 3 6 -0.08 -0.07 -0.11 0.02 0.02 0.02 0.10 -0.09 0.02 4 6 0.08 -0.02 0.05 -0.02 0.00 -0.01 -0.01 0.09 0.06 5 6 -0.11 0.10 -0.01 0.02 -0.02 0.00 -0.11 0.02 -0.07 6 6 -0.05 -0.06 -0.09 0.01 0.01 0.02 0.06 -0.08 -0.01 7 6 0.10 -0.10 0.01 -0.02 0.02 -0.00 -0.03 0.13 0.08 8 6 -0.03 0.08 0.04 0.01 -0.02 -0.01 -0.09 0.00 -0.08 9 1 0.13 0.03 0.12 -0.04 -0.00 -0.03 0.36 -0.21 0.13 10 1 -0.09 0.35 0.19 0.01 -0.07 -0.04 0.22 -0.40 -0.13 11 1 0.29 0.30 0.46 -0.06 -0.06 -0.10 0.09 -0.07 0.03 12 1 0.39 -0.11 0.24 -0.08 0.02 -0.05 0.38 -0.20 0.16 13 1 0.02 0.13 0.12 -0.01 -0.03 -0.02 0.23 -0.41 -0.14 14 8 -0.00 0.03 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 15 6 0.00 -0.01 -0.03 -0.01 -0.07 -0.14 -0.01 -0.01 0.00 16 6 -0.01 -0.01 0.02 -0.05 -0.04 0.08 0.01 0.01 0.01 17 6 0.02 0.02 -0.01 0.08 0.10 -0.04 0.01 0.00 -0.01 18 6 -0.00 -0.01 -0.02 -0.01 -0.06 -0.12 -0.01 -0.01 0.00 19 6 -0.02 -0.02 0.01 -0.08 -0.08 0.06 0.01 0.01 0.01 20 6 0.01 0.02 0.01 0.06 0.08 0.02 0.00 0.00 -0.01 21 1 -0.01 0.00 0.04 -0.06 -0.00 0.21 -0.03 -0.02 0.03 22 1 0.05 0.07 0.03 0.19 0.30 0.13 -0.03 -0.04 0.00 23 1 0.01 0.06 0.12 0.05 0.26 0.56 -0.01 -0.01 0.01 24 1 -0.04 -0.02 0.08 -0.16 -0.08 0.35 -0.02 -0.02 0.03 25 1 0.02 0.03 0.03 0.10 0.17 0.12 -0.03 -0.03 0.00 26 8 0.00 0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 27 1 -0.05 0.06 -0.01 0.06 -0.07 0.02 0.04 -0.05 0.01 28 1 0.01 -0.09 0.02 -0.17 -0.19 0.04 -0.06 0.07 -0.02 61 62 63 A A A Frequencies -- 1528.9819 1612.2488 1620.7167 Red. masses -- 2.1270 5.1164 5.3107 Frc consts -- 2.9297 7.8358 8.2189 IR Inten -- 9.7684 40.1482 2.2340 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 -0.00 -0.00 0.00 0.01 0.03 0.03 2 6 -0.01 0.01 0.00 0.01 -0.09 -0.04 -0.00 -0.01 -0.01 3 6 0.01 -0.01 0.00 -0.13 -0.11 -0.18 0.02 0.02 0.03 4 6 -0.00 0.01 0.01 0.03 0.13 0.12 0.00 -0.03 -0.02 5 6 -0.01 0.00 -0.01 -0.17 -0.03 -0.16 0.02 0.01 0.02 6 6 0.01 -0.01 -0.00 0.18 0.14 0.26 -0.02 -0.02 -0.03 7 6 -0.00 0.01 0.01 -0.08 -0.08 -0.13 0.00 0.02 0.02 8 6 -0.01 -0.00 -0.01 0.18 -0.02 0.13 -0.02 -0.01 -0.02 9 1 0.03 -0.02 0.01 -0.26 0.17 -0.08 0.02 -0.02 -0.00 10 1 0.02 -0.04 -0.01 -0.15 0.03 -0.10 0.03 -0.02 0.00 11 1 0.01 -0.01 0.00 -0.21 -0.29 -0.40 0.03 0.03 0.05 12 1 0.04 -0.02 0.01 0.21 -0.22 0.00 -0.02 0.03 0.01 13 1 0.02 -0.04 -0.01 0.21 -0.25 -0.02 -0.04 0.04 0.01 14 8 0.00 -0.00 -0.00 0.00 0.07 0.04 0.00 0.01 0.00 15 6 0.08 0.09 -0.05 -0.00 -0.01 -0.03 -0.03 -0.13 -0.26 16 6 -0.05 -0.09 -0.06 0.01 0.02 0.01 0.08 0.16 0.13 17 6 -0.06 -0.03 0.13 -0.00 -0.01 -0.02 0.02 -0.04 -0.20 18 6 0.06 0.07 -0.04 0.00 0.02 0.04 0.03 0.15 0.31 19 6 -0.08 -0.12 -0.05 -0.01 -0.02 -0.02 -0.06 -0.13 -0.15 20 6 -0.04 -0.00 0.11 -0.00 0.00 0.02 -0.04 0.02 0.19 21 1 0.26 0.22 -0.32 0.02 0.02 -0.01 0.18 0.19 -0.13 22 1 0.29 0.39 0.01 0.02 0.02 -0.01 0.15 0.15 -0.13 23 1 0.08 0.08 -0.05 -0.00 -0.03 -0.06 -0.04 -0.21 -0.44 24 1 0.25 0.21 -0.34 -0.02 -0.02 0.00 -0.15 -0.19 0.05 25 1 0.27 0.35 -0.01 -0.03 -0.04 0.01 -0.21 -0.24 0.08 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 -0.03 0.04 -0.01 0.02 -0.02 0.01 28 1 -0.04 -0.02 0.01 0.01 -0.00 0.00 -0.13 -0.17 0.04 64 65 66 A A A Frequencies -- 1631.9252 1636.2311 1693.3057 Red. masses -- 5.2577 5.3357 10.8046 Frc consts -- 8.2499 8.4164 18.2528 IR Inten -- 84.3913 3.5536 388.4377 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.01 0.01 -0.01 0.02 -0.01 -0.01 2 6 -0.00 0.08 0.04 0.00 -0.02 -0.01 0.10 0.61 0.37 3 6 0.10 -0.17 -0.05 0.01 -0.01 0.00 -0.08 -0.05 -0.10 4 6 -0.15 0.26 0.08 -0.02 0.02 0.00 0.07 -0.05 0.02 5 6 0.18 -0.16 0.03 0.02 -0.01 0.01 -0.09 0.04 -0.04 6 6 -0.07 0.12 0.04 -0.01 0.01 -0.00 0.05 0.00 0.04 7 6 0.15 -0.25 -0.07 0.02 -0.02 -0.00 -0.05 0.03 -0.02 8 6 -0.20 0.17 -0.03 -0.02 0.02 -0.01 0.11 -0.02 0.07 9 1 0.28 -0.03 0.21 0.03 -0.01 0.02 -0.13 0.09 -0.02 10 1 -0.10 0.32 0.17 -0.00 0.03 0.02 -0.04 0.01 -0.03 11 1 -0.14 0.07 -0.06 -0.01 0.01 0.00 0.00 -0.06 -0.04 12 1 -0.24 0.02 -0.18 -0.03 0.01 -0.02 0.10 -0.04 0.05 13 1 0.15 -0.40 -0.19 0.01 -0.03 -0.02 0.01 0.08 0.08 14 8 -0.01 -0.04 -0.02 0.00 0.01 0.01 -0.07 -0.40 -0.24 15 6 0.01 0.00 -0.02 -0.13 -0.14 0.08 -0.03 -0.03 -0.01 16 6 -0.01 -0.01 0.01 0.18 0.22 -0.04 0.02 0.03 0.00 17 6 0.01 0.01 -0.02 -0.16 -0.15 0.17 -0.01 -0.01 0.00 18 6 -0.01 -0.00 0.02 0.08 0.09 -0.07 0.01 0.01 0.01 19 6 0.01 0.01 -0.01 -0.17 -0.21 0.05 -0.02 -0.02 -0.01 20 6 -0.02 -0.01 0.02 0.18 0.16 -0.19 0.01 0.02 -0.00 21 1 0.03 0.02 -0.04 -0.20 -0.11 0.38 0.00 0.01 0.02 22 1 -0.01 -0.01 -0.02 0.17 0.26 0.13 0.02 0.03 0.00 23 1 -0.01 -0.02 -0.02 0.10 0.11 -0.04 0.01 0.00 -0.02 24 1 -0.02 -0.01 0.02 0.13 0.07 -0.30 0.00 -0.00 -0.02 25 1 0.00 0.01 0.01 -0.21 -0.31 -0.12 -0.03 -0.04 -0.01 26 8 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 27 1 0.04 -0.05 0.01 -0.00 0.01 -0.00 0.16 -0.20 0.03 28 1 -0.07 0.02 -0.02 0.04 0.01 -0.00 -0.23 -0.00 -0.06 67 68 69 A A A Frequencies -- 3040.3715 3158.6892 3162.8597 Red. masses -- 1.0832 1.0876 1.0872 Frc consts -- 5.8993 6.3935 6.4082 IR Inten -- 34.8699 8.0592 1.6225 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.08 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 -0.00 -0.00 6 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 7 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 11 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 15 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 0.02 -0.00 -0.07 0.01 -0.00 -0.03 17 6 0.00 0.00 -0.00 0.01 0.02 0.02 -0.00 -0.00 0.00 18 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 0.01 -0.01 19 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.01 0.00 0.04 20 6 -0.00 -0.00 0.00 0.00 0.01 0.01 -0.02 -0.05 -0.04 21 1 0.00 0.00 0.00 -0.05 -0.10 -0.09 0.28 0.53 0.44 22 1 -0.00 0.00 0.00 -0.04 0.01 0.18 0.12 -0.02 -0.51 23 1 -0.00 -0.00 0.00 0.14 0.15 -0.08 -0.16 -0.17 0.10 24 1 0.00 0.00 0.00 -0.16 -0.30 -0.26 0.00 -0.00 -0.00 25 1 0.01 0.00 -0.02 -0.19 0.03 0.81 -0.07 0.01 0.30 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 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 28 1 -0.22 0.26 0.94 -0.01 0.00 0.02 -0.00 0.00 0.00 70 71 72 A A A Frequencies -- 3171.3040 3172.1212 3179.5275 Red. masses -- 1.0899 1.0867 1.0937 Frc consts -- 6.4584 6.4428 6.5141 IR Inten -- 7.7839 0.3541 36.7806 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 -0.01 -0.00 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.03 0.02 -0.00 -0.00 -0.00 6 6 0.00 -0.00 0.00 0.04 -0.04 0.00 0.00 -0.00 0.00 7 6 -0.00 -0.00 -0.00 -0.03 -0.00 -0.03 -0.00 -0.00 -0.00 8 6 -0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 9 1 -0.00 -0.00 -0.00 -0.01 -0.11 -0.09 -0.00 -0.00 -0.00 10 1 0.00 0.00 0.00 0.40 0.03 0.35 0.00 0.00 0.00 11 1 -0.00 0.00 -0.00 -0.50 0.50 -0.02 -0.00 0.00 -0.00 12 1 -0.00 -0.00 -0.00 -0.02 -0.33 -0.27 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.07 0.01 0.06 -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 0.00 0.03 0.00 -0.00 -0.00 0.01 0.00 -0.02 17 6 0.01 0.02 0.02 0.00 0.00 -0.00 -0.02 -0.04 -0.03 18 6 -0.04 -0.04 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 19 6 0.01 0.00 -0.02 -0.00 -0.00 0.00 0.01 -0.00 -0.05 20 6 -0.02 -0.03 -0.03 0.00 0.00 0.00 -0.01 -0.02 -0.02 21 1 0.19 0.35 0.30 -0.00 -0.00 -0.00 0.14 0.26 0.21 22 1 -0.05 0.00 0.19 0.00 -0.00 -0.00 -0.15 0.02 0.61 23 1 0.42 0.46 -0.26 -0.00 -0.00 0.00 0.02 0.02 -0.02 24 1 -0.15 -0.28 -0.23 -0.00 -0.00 -0.00 0.25 0.45 0.38 25 1 0.08 -0.01 -0.32 -0.00 0.00 0.00 -0.06 0.01 0.23 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 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 73 74 75 A A A Frequencies -- 3182.1057 3189.4913 3190.6181 Red. masses -- 1.0895 1.0975 1.0934 Frc consts -- 6.4999 6.5778 6.5583 IR Inten -- 9.6983 19.5260 18.3856 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 0.01 0.00 0.01 0.00 0.00 0.00 0.02 0.00 0.02 5 6 -0.00 -0.04 -0.04 -0.00 -0.00 -0.00 -0.00 -0.03 -0.03 6 6 -0.01 0.01 0.00 0.00 -0.00 0.00 0.04 -0.04 0.00 7 6 -0.04 -0.00 -0.04 0.00 0.00 0.00 0.02 0.00 0.02 8 6 0.00 0.02 0.01 -0.00 -0.00 -0.00 -0.00 -0.02 -0.02 9 1 -0.01 -0.20 -0.16 0.00 0.00 0.00 0.01 0.27 0.22 10 1 0.50 0.05 0.44 -0.01 -0.00 -0.00 -0.23 -0.02 -0.21 11 1 0.10 -0.10 0.00 -0.01 0.01 -0.00 -0.46 0.46 -0.02 12 1 0.03 0.51 0.42 0.00 0.01 0.01 0.02 0.40 0.33 13 1 -0.13 -0.02 -0.12 -0.00 -0.00 -0.00 -0.20 -0.02 -0.18 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 0.01 0.00 0.00 -0.00 17 6 0.00 0.00 0.00 0.02 0.03 0.03 -0.00 -0.00 -0.00 18 6 0.00 0.00 -0.00 0.04 0.04 -0.02 -0.00 -0.00 0.00 19 6 -0.00 0.00 0.00 0.01 -0.00 -0.04 -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 0.14 0.11 -0.00 -0.00 -0.00 22 1 0.00 -0.00 -0.00 -0.12 0.02 0.48 0.00 -0.00 -0.01 23 1 -0.00 -0.00 0.00 -0.41 -0.45 0.25 0.01 0.01 -0.00 24 1 -0.00 -0.00 -0.00 -0.19 -0.35 -0.30 0.00 0.01 0.00 25 1 0.00 -0.00 -0.00 0.04 -0.00 -0.15 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 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 76 77 78 A A A Frequencies -- 3200.5413 3207.6007 3637.3855 Red. masses -- 1.0938 1.0930 1.0645 Frc consts -- 6.6011 6.6258 8.2978 IR Inten -- 12.0295 6.8119 198.3379 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 -0.01 -0.00 -0.01 -0.06 -0.01 -0.05 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.00 0.00 6 6 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.00 7 6 -0.03 -0.00 -0.02 0.01 0.00 0.00 -0.00 -0.00 -0.00 8 6 -0.00 -0.06 -0.05 0.00 0.00 0.00 -0.00 0.00 -0.00 9 1 0.03 0.69 0.55 -0.00 -0.05 -0.04 -0.00 0.00 -0.00 10 1 0.30 0.03 0.27 -0.06 -0.01 -0.05 0.00 0.00 0.00 11 1 0.12 -0.12 0.00 -0.08 0.08 -0.00 0.00 -0.00 -0.00 12 1 -0.00 -0.05 -0.04 0.01 0.25 0.20 0.00 -0.00 -0.00 13 1 0.10 0.01 0.09 0.69 0.07 0.62 -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 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 23 1 -0.00 -0.00 0.00 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 -0.03 -0.04 -0.04 27 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.47 0.61 0.63 28 1 -0.00 0.00 0.00 -0.01 0.01 0.02 -0.01 0.01 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 -- 2215.345024 4750.989928 5757.648622 X 0.999999 0.001258 0.000179 Y -0.001262 0.999811 0.019399 Z -0.000154 -0.019399 0.999812 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03910 0.01823 0.01504 Rotational constants (GHZ): 0.81465 0.37987 0.31345 Zero-point vibrational energy 585921.1 (Joules/Mol) 140.03849 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 31.78 47.97 68.51 125.94 203.14 (Kelvin) 231.75 272.52 357.71 439.05 521.71 547.71 587.89 595.91 605.52 654.32 697.40 757.89 869.33 907.93 911.83 976.79 1002.22 1014.53 1026.97 1115.30 1122.81 1228.56 1231.19 1236.32 1252.04 1352.57 1378.39 1408.03 1424.40 1434.47 1453.23 1465.33 1466.32 1467.88 1504.82 1507.32 1551.47 1586.83 1595.41 1697.05 1700.56 1722.64 1728.84 1733.27 1764.77 1827.24 1866.81 1913.95 1933.12 1953.90 1980.13 2036.58 2131.60 2140.88 2197.76 2199.86 2319.67 2331.85 2347.98 2354.17 2436.29 4374.42 4544.65 4550.65 4562.80 4563.97 4574.63 4578.34 4588.97 4590.59 4604.87 4615.02 5233.39 Zero-point correction= 0.223166 (Hartree/Particle) Thermal correction to Energy= 0.236388 Thermal correction to Enthalpy= 0.237332 Thermal correction to Gibbs Free Energy= 0.181246 Sum of electronic and zero-point Energies= -691.152228 Sum of electronic and thermal Energies= -691.139005 Sum of electronic and thermal Enthalpies= -691.138061 Sum of electronic and thermal Free Energies= -691.194148 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 148.336 51.696 118.044 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.959 Rotational 0.889 2.981 32.472 Vibrational 146.558 45.734 43.613 Vibration 1 0.593 1.985 6.437 Vibration 2 0.594 1.983 5.620 Vibration 3 0.595 1.978 4.914 Vibration 4 0.601 1.958 3.714 Vibration 5 0.615 1.912 2.788 Vibration 6 0.622 1.890 2.537 Vibration 7 0.633 1.854 2.234 Vibration 8 0.662 1.765 1.740 Vibration 9 0.696 1.664 1.388 Vibration 10 0.736 1.549 1.111 Vibration 11 0.750 1.511 1.036 Vibration 12 0.773 1.452 0.932 Vibration 13 0.778 1.439 0.912 Vibration 14 0.783 1.425 0.889 Vibration 15 0.813 1.350 0.781 Vibration 16 0.841 1.284 0.697 Vibration 17 0.882 1.191 0.594 Vibration 18 0.963 1.023 0.442 Q Log10(Q) Ln(Q) Total Bot 0.429316D-83 -83.367223 -191.960124 Total V=0 0.191298D+20 19.281711 44.397779 Vib (Bot) 0.126906D-97 -97.896519 -225.415064 Vib (Bot) 1 0.937859D+01 0.972138 2.238429 Vib (Bot) 2 0.620878D+01 0.793006 1.825965 Vib (Bot) 3 0.434211D+01 0.637701 1.468360 Vib (Bot) 4 0.234980D+01 0.371030 0.854328 Vib (Bot) 5 0.143969D+01 0.158268 0.364425 Vib (Bot) 6 0.125471D+01 0.098545 0.226908 Vib (Bot) 7 0.105686D+01 0.024018 0.055303 Vib (Bot) 8 0.785538D+00 -0.104833 -0.241387 Vib (Bot) 9 0.621385D+00 -0.206640 -0.475805 Vib (Bot) 10 0.504603D+00 -0.297050 -0.683983 Vib (Bot) 11 0.474734D+00 -0.323550 -0.745001 Vib (Bot) 12 0.433439D+00 -0.363072 -0.836004 Vib (Bot) 13 0.425823D+00 -0.370771 -0.853732 Vib (Bot) 14 0.416948D+00 -0.379919 -0.874795 Vib (Bot) 15 0.375615D+00 -0.425257 -0.979191 Vib (Bot) 16 0.343642D+00 -0.463894 -1.068155 Vib (Bot) 17 0.304524D+00 -0.516378 -1.189004 Vib (Bot) 18 0.246057D+00 -0.608963 -1.402190 Vib (V=0) 0.565477D+05 4.752415 10.942839 Vib (V=0) 1 0.989191D+01 0.995280 2.291717 Vib (V=0) 2 0.672888D+01 0.827943 1.906409 Vib (V=0) 3 0.487080D+01 0.687600 1.583259 Vib (V=0) 4 0.290240D+01 0.462758 1.065539 Vib (V=0) 5 0.202404D+01 0.306219 0.705095 Vib (V=0) 6 0.185067D+01 0.267329 0.615547 Vib (V=0) 7 0.166917D+01 0.222500 0.512326 Vib (V=0) 8 0.143117D+01 0.155690 0.358489 Vib (V=0) 9 0.129757D+01 0.113131 0.260494 Vib (V=0) 10 0.121037D+01 0.082918 0.190925 Vib (V=0) 11 0.118947D+01 0.075354 0.173510 Vib (V=0) 12 0.116172D+01 0.065100 0.149899 Vib (V=0) 13 0.115675D+01 0.063241 0.145617 Vib (V=0) 14 0.115103D+01 0.061088 0.140661 Vib (V=0) 15 0.112537D+01 0.051295 0.118111 Vib (V=0) 16 0.110670D+01 0.044032 0.101386 Vib (V=0) 17 0.108544D+01 0.035604 0.081982 Vib (V=0) 18 0.105726D+01 0.024184 0.055685 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.121399D+09 8.084215 18.614593 Rotational 0.278664D+07 6.445081 14.840347 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008394 0.000001019 0.000008310 2 6 -0.000004508 0.000001775 -0.000010447 3 6 0.000005819 -0.000002399 0.000005667 4 6 0.000000550 0.000000560 0.000001686 5 6 -0.000001585 -0.000002640 0.000000109 6 6 -0.000003455 -0.000003909 0.000004236 7 6 0.000001173 -0.000001710 0.000000774 8 6 -0.000002744 -0.000001758 -0.000000572 9 1 -0.000001185 -0.000000933 -0.000001290 10 1 -0.000002333 -0.000004067 0.000000534 11 1 -0.000001356 -0.000003319 0.000001716 12 1 0.000000273 -0.000002486 0.000003821 13 1 0.000000563 -0.000002250 0.000001461 14 8 -0.000000138 0.000000551 0.000000168 15 6 -0.000007192 -0.000001812 0.000004455 16 6 0.000008682 -0.000006474 -0.000007320 17 6 0.000001148 0.000012368 -0.000000015 18 6 -0.000007135 -0.000002241 0.000003828 19 6 0.000004429 -0.000003033 -0.000007523 20 6 0.000001098 0.000008568 -0.000001506 21 1 -0.000000698 0.000000888 -0.000002714 22 1 -0.000001806 0.000002271 -0.000002822 23 1 0.000000087 0.000002147 -0.000002181 24 1 0.000000730 -0.000000035 0.000000148 25 1 0.000000475 0.000001971 0.000001680 26 8 -0.000003693 0.000002057 -0.000002437 27 1 0.000002709 0.000003377 -0.000001226 28 1 0.000001698 0.000001515 0.000001459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012368 RMS 0.000003804 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006935 RMS 0.000001481 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 --- 0.00144 0.00208 0.00374 0.01273 0.01459 Eigenvalues --- 0.01581 0.01690 0.01706 0.01741 0.01761 Eigenvalues --- 0.02073 0.02162 0.02314 0.02343 0.02481 Eigenvalues --- 0.02500 0.02663 0.02722 0.02840 0.02848 Eigenvalues --- 0.02866 0.02896 0.03643 0.05785 0.06777 Eigenvalues --- 0.07228 0.10824 0.10831 0.11334 0.11447 Eigenvalues --- 0.11843 0.11951 0.12362 0.12417 0.12738 Eigenvalues --- 0.12810 0.15970 0.16410 0.17677 0.18257 Eigenvalues --- 0.18448 0.19211 0.19470 0.19547 0.19572 Eigenvalues --- 0.19645 0.20262 0.22387 0.26663 0.27623 Eigenvalues --- 0.28396 0.29757 0.31398 0.33267 0.35183 Eigenvalues --- 0.35454 0.35533 0.35598 0.35622 0.35654 Eigenvalues --- 0.35806 0.35895 0.36139 0.36901 0.37105 Eigenvalues --- 0.39249 0.40582 0.40827 0.41065 0.43097 Eigenvalues --- 0.45356 0.45663 0.45697 0.45793 0.48686 Eigenvalues --- 0.50098 0.50241 0.77102 Angle between quadratic step and forces= 73.26 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010826 RMS(Int)= 0.00000000 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 2.91173 -0.00001 0.00000 -0.00004 -0.00004 2.91169 R2 2.87697 0.00000 0.00000 -0.00000 -0.00000 2.87696 R3 2.68258 0.00000 0.00000 0.00002 0.00002 2.68260 R4 2.06680 -0.00000 0.00000 0.00000 0.00000 2.06680 R5 2.80225 0.00000 0.00000 0.00002 0.00002 2.80227 R6 2.31047 0.00000 0.00000 0.00000 0.00000 2.31047 R7 2.64563 -0.00000 0.00000 -0.00000 -0.00000 2.64563 R8 2.64899 -0.00000 0.00000 -0.00001 -0.00001 2.64898 R9 2.62546 -0.00000 0.00000 -0.00000 -0.00000 2.62546 R10 2.04271 -0.00000 0.00000 -0.00000 -0.00000 2.04270 R11 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R12 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R13 2.63487 -0.00000 0.00000 -0.00001 -0.00001 2.63486 R14 2.04724 -0.00000 0.00000 -0.00000 -0.00000 2.04724 R15 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R16 2.04661 -0.00000 0.00000 -0.00000 -0.00000 2.04661 R17 2.04473 -0.00000 0.00000 -0.00000 -0.00000 2.04473 R18 2.63431 0.00001 0.00000 0.00002 0.00002 2.63434 R19 2.64036 -0.00000 0.00000 -0.00002 -0.00002 2.64034 R20 2.63187 -0.00001 0.00000 -0.00003 -0.00003 2.63184 R21 2.04955 -0.00000 0.00000 -0.00000 -0.00000 2.04955 R22 2.62849 0.00000 0.00000 0.00002 0.00002 2.62851 R23 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R24 2.63339 -0.00001 0.00000 -0.00002 -0.00002 2.63337 R25 2.04730 -0.00000 0.00000 -0.00000 -0.00000 2.04730 R26 2.62659 0.00000 0.00000 0.00002 0.00002 2.62661 R27 2.04747 -0.00000 0.00000 -0.00000 -0.00000 2.04747 R28 2.04889 -0.00000 0.00000 -0.00000 -0.00000 2.04889 R29 1.84134 -0.00000 0.00000 -0.00000 -0.00000 1.84134 A1 1.95206 0.00000 0.00000 0.00003 0.00003 1.95209 A2 1.89474 -0.00000 0.00000 0.00000 0.00000 1.89474 A3 1.89311 -0.00000 0.00000 -0.00002 -0.00002 1.89309 A4 1.93798 -0.00000 0.00000 -0.00002 -0.00002 1.93796 A5 1.89826 0.00000 0.00000 0.00001 0.00001 1.89826 A6 1.88607 0.00000 0.00000 0.00000 0.00000 1.88607 A7 2.11365 -0.00000 0.00000 -0.00000 -0.00000 2.11364 A8 2.04682 0.00000 0.00000 0.00001 0.00001 2.04683 A9 2.12270 -0.00000 0.00000 -0.00001 -0.00001 2.12269 A10 2.13749 -0.00000 0.00000 -0.00000 -0.00000 2.13748 A11 2.06570 -0.00000 0.00000 -0.00001 -0.00001 2.06570 A12 2.07984 0.00000 0.00000 0.00001 0.00001 2.07985 A13 2.09927 -0.00000 0.00000 -0.00001 -0.00001 2.09926 A14 2.10745 -0.00000 0.00000 -0.00000 -0.00000 2.10745 A15 2.07643 0.00000 0.00000 0.00001 0.00001 2.07644 A16 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A17 2.09042 0.00000 0.00000 0.00001 0.00001 2.09043 A18 2.09692 -0.00000 0.00000 -0.00001 -0.00001 2.09691 A19 2.09546 0.00000 0.00000 0.00000 0.00000 2.09546 A20 2.09355 -0.00000 0.00000 -0.00001 -0.00001 2.09354 A21 2.09417 0.00000 0.00000 0.00001 0.00001 2.09418 A22 2.09372 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A23 2.09594 0.00000 0.00000 0.00000 0.00000 2.09594 A24 2.09353 0.00000 0.00000 -0.00000 -0.00000 2.09353 A25 2.10221 -0.00000 0.00000 -0.00000 -0.00000 2.10221 A26 2.07607 -0.00000 0.00000 -0.00001 -0.00001 2.07607 A27 2.10489 0.00000 0.00000 0.00001 0.00001 2.10490 A28 2.09940 -0.00000 0.00000 -0.00001 -0.00001 2.09938 A29 2.10531 0.00000 0.00000 0.00001 0.00001 2.10532 A30 2.07782 -0.00000 0.00000 -0.00000 -0.00000 2.07782 A31 2.10462 0.00000 0.00000 -0.00000 -0.00000 2.10462 A32 2.08999 -0.00000 0.00000 -0.00002 -0.00002 2.08997 A33 2.08855 0.00000 0.00000 0.00002 0.00002 2.08857 A34 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A35 2.09082 0.00000 0.00000 0.00002 0.00002 2.09083 A36 2.09742 -0.00000 0.00000 -0.00002 -0.00002 2.09741 A37 2.08954 0.00000 0.00000 0.00000 0.00000 2.08954 A38 2.09727 -0.00000 0.00000 -0.00001 -0.00001 2.09726 A39 2.09638 0.00000 0.00000 0.00001 0.00001 2.09639 A40 2.09698 -0.00000 0.00000 -0.00000 -0.00000 2.09698 A41 2.09557 0.00000 0.00000 0.00001 0.00001 2.09558 A42 2.09063 -0.00000 0.00000 -0.00001 -0.00001 2.09062 A43 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A44 2.09471 0.00000 0.00000 0.00001 0.00001 2.09472 A45 2.08599 -0.00000 0.00000 -0.00001 -0.00001 2.08598 A46 1.84113 -0.00000 0.00000 -0.00001 -0.00001 1.84112 D1 1.18403 0.00000 0.00000 -0.00003 -0.00003 1.18400 D2 -1.95150 0.00000 0.00000 -0.00006 -0.00006 -1.95156 D3 -2.95485 0.00000 0.00000 -0.00004 -0.00004 -2.95489 D4 0.19281 0.00000 0.00000 -0.00007 -0.00007 0.19274 D5 -0.90946 -0.00000 0.00000 -0.00005 -0.00005 -0.90950 D6 2.23820 -0.00000 0.00000 -0.00008 -0.00008 2.23813 D7 -2.26426 -0.00000 0.00000 -0.00009 -0.00009 -2.26434 D8 0.91679 -0.00000 0.00000 -0.00008 -0.00008 0.91670 D9 1.89939 0.00000 0.00000 -0.00009 -0.00009 1.89930 D10 -1.20275 0.00000 0.00000 -0.00009 -0.00009 -1.20284 D11 -0.17379 0.00000 0.00000 -0.00008 -0.00008 -0.17387 D12 3.00725 0.00000 0.00000 -0.00008 -0.00008 3.00717 D13 -0.17457 0.00000 0.00000 0.00017 0.00017 -0.17440 D14 1.97823 0.00000 0.00000 0.00019 0.00019 1.97841 D15 -2.22446 0.00000 0.00000 0.00018 0.00018 -2.22427 D16 0.20942 0.00000 0.00000 -0.00005 -0.00005 0.20937 D17 -2.95146 -0.00000 0.00000 -0.00008 -0.00008 -2.95154 D18 -2.93850 0.00000 0.00000 -0.00002 -0.00002 -2.93852 D19 0.18380 -0.00000 0.00000 -0.00005 -0.00005 0.18375 D20 3.12029 -0.00000 0.00000 -0.00005 -0.00005 3.12024 D21 -0.01226 -0.00000 0.00000 -0.00008 -0.00008 -0.01234 D22 -0.00187 -0.00000 0.00000 -0.00002 -0.00002 -0.00189 D23 -3.13442 -0.00000 0.00000 -0.00005 -0.00005 -3.13447 D24 -3.12832 0.00000 0.00000 0.00004 0.00004 -3.12828 D25 0.01746 0.00000 0.00000 0.00003 0.00003 0.01749 D26 -0.00536 0.00000 0.00000 0.00001 0.00001 -0.00535 D27 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D28 0.00673 0.00000 0.00000 0.00001 0.00001 0.00674 D29 -3.13442 0.00000 0.00000 0.00001 0.00001 -3.13441 D30 3.13944 0.00000 0.00000 0.00004 0.00004 3.13948 D31 -0.00171 0.00000 0.00000 0.00004 0.00004 -0.00167 D32 -0.00441 0.00000 0.00000 0.00001 0.00001 -0.00440 D33 3.13793 0.00000 0.00000 0.00002 0.00002 3.13794 D34 3.13674 0.00000 0.00000 0.00001 0.00001 3.13675 D35 -0.00411 0.00000 0.00000 0.00001 0.00001 -0.00410 D36 -0.00280 -0.00000 0.00000 -0.00002 -0.00002 -0.00281 D37 3.13986 -0.00000 0.00000 -0.00003 -0.00003 3.13983 D38 3.13805 -0.00000 0.00000 -0.00002 -0.00002 3.13803 D39 -0.00248 -0.00000 0.00000 -0.00003 -0.00003 -0.00251 D40 0.00769 0.00000 0.00000 0.00001 0.00001 0.00770 D41 -3.13816 0.00000 0.00000 0.00002 0.00002 -3.13814 D42 -3.13496 0.00000 0.00000 0.00001 0.00001 -3.13494 D43 0.00238 0.00000 0.00000 0.00002 0.00002 0.00240 D44 -3.10541 -0.00000 0.00000 0.00000 0.00000 -3.10541 D45 0.02820 -0.00000 0.00000 -0.00000 -0.00000 0.02820 D46 -0.00265 -0.00000 0.00000 -0.00000 -0.00000 -0.00265 D47 3.13096 -0.00000 0.00000 -0.00001 -0.00001 3.13095 D48 3.10533 0.00000 0.00000 -0.00000 -0.00000 3.10533 D49 -0.02989 0.00000 0.00000 0.00001 0.00001 -0.02988 D50 0.00270 0.00000 0.00000 0.00000 0.00000 0.00270 D51 -3.13251 0.00000 0.00000 0.00001 0.00001 -3.13250 D52 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D53 3.13722 0.00000 0.00000 0.00000 0.00000 3.13722 D54 -3.13370 0.00000 0.00000 0.00000 0.00000 -3.13370 D55 0.00360 0.00000 0.00000 0.00001 0.00001 0.00361 D56 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D57 -3.14087 0.00000 0.00000 0.00001 0.00001 -3.14086 D58 -3.13450 0.00000 0.00000 0.00000 0.00000 -3.13450 D59 0.00503 0.00000 0.00000 0.00001 0.00001 0.00504 D60 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D61 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D62 3.14092 -0.00000 0.00000 -0.00001 -0.00001 3.14091 D63 0.00136 -0.00000 0.00000 -0.00001 -0.00001 0.00135 D64 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00002 D65 3.13522 -0.00000 0.00000 -0.00001 -0.00001 3.13522 D66 3.13954 0.00000 0.00000 -0.00000 -0.00000 3.13954 D67 -0.00840 -0.00000 0.00000 -0.00001 -0.00001 -0.00840 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000526 0.001800 YES RMS Displacement 0.000108 0.001200 YES Predicted change in Energy=-1.142443D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5408 -DE/DX = 0.0 ! ! R2 R(1,15) 1.5224 -DE/DX = 0.0 ! ! R3 R(1,26) 1.4196 -DE/DX = 0.0 ! ! R4 R(1,28) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4829 -DE/DX = 0.0 ! ! R6 R(2,14) 1.2226 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4018 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3893 -DE/DX = 0.0 ! ! R10 R(4,13) 1.081 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3918 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0828 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3943 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0834 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3862 -DE/DX = 0.0 ! ! R16 R(7,10) 1.083 -DE/DX = 0.0 ! ! R17 R(8,9) 1.082 -DE/DX = 0.0 ! ! R18 R(15,16) 1.394 -DE/DX = 0.0 ! ! R19 R(15,20) 1.3972 -DE/DX = 0.0 ! ! R20 R(16,17) 1.3927 -DE/DX = 0.0 ! ! R21 R(16,25) 1.0846 -DE/DX = 0.0 ! ! R22 R(17,18) 1.3909 -DE/DX = 0.0 ! ! R23 R(17,24) 1.0835 -DE/DX = 0.0 ! ! R24 R(18,19) 1.3935 -DE/DX = 0.0 ! ! R25 R(18,23) 1.0834 -DE/DX = 0.0 ! ! R26 R(19,20) 1.3899 -DE/DX = 0.0 ! ! R27 R(19,22) 1.0835 -DE/DX = 0.0 ! ! R28 R(20,21) 1.0842 -DE/DX = 0.0 ! ! R29 R(26,27) 0.9744 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.8449 -DE/DX = 0.0 ! ! A2 A(2,1,26) 108.5606 -DE/DX = 0.0 ! ! A3 A(2,1,28) 108.4672 -DE/DX = 0.0 ! ! A4 A(15,1,26) 111.0382 -DE/DX = 0.0 ! ! A5 A(15,1,28) 108.7621 -DE/DX = 0.0 ! ! A6 A(26,1,28) 108.0637 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.1029 -DE/DX = 0.0 ! ! A8 A(1,2,14) 117.2742 -DE/DX = 0.0 ! ! A9 A(3,2,14) 121.6219 -DE/DX = 0.0 ! ! A10 A(2,3,4) 122.469 -DE/DX = 0.0 ! ! A11 A(2,3,8) 118.356 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.166 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.2791 -DE/DX = 0.0 ! ! A14 A(3,4,13) 120.7481 -DE/DX = 0.0 ! ! A15 A(5,4,13) 118.9709 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.083 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.7721 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.1449 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.0611 -DE/DX = 0.0 ! ! A20 A(5,6,11) 119.9518 -DE/DX = 0.0 ! ! A21 A(7,6,11) 119.9871 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.9611 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.0884 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.9506 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.4478 -DE/DX = 0.0 ! ! A26 A(3,8,9) 118.9502 -DE/DX = 0.0 ! ! A27 A(7,8,9) 120.6015 -DE/DX = 0.0 ! ! A28 A(1,15,16) 120.2867 -DE/DX = 0.0 ! ! A29 A(1,15,20) 120.6252 -DE/DX = 0.0 ! ! A30 A(16,15,20) 119.0502 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.5859 -DE/DX = 0.0 ! ! A32 A(15,16,25) 119.7475 -DE/DX = 0.0 ! ! A33 A(17,16,25) 119.665 -DE/DX = 0.0 ! ! A34 A(16,17,18) 120.0311 -DE/DX = 0.0 ! ! A35 A(16,17,24) 119.795 -DE/DX = 0.0 ! ! A36 A(18,17,24) 120.1735 -DE/DX = 0.0 ! ! A37 A(17,18,19) 119.7217 -DE/DX = 0.0 ! ! A38 A(17,18,23) 120.1647 -DE/DX = 0.0 ! ! A39 A(19,18,23) 120.1135 -DE/DX = 0.0 ! ! A40 A(18,19,20) 120.1483 -DE/DX = 0.0 ! ! A41 A(18,19,22) 120.0675 -DE/DX = 0.0 ! ! A42 A(20,19,22) 119.7841 -DE/DX = 0.0 ! ! A43 A(15,20,19) 120.4624 -DE/DX = 0.0 ! ! A44 A(15,20,21) 120.0183 -DE/DX = 0.0 ! ! A45 A(19,20,21) 119.5183 -DE/DX = 0.0 ! ! A46 A(1,26,27) 105.4893 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 67.8399 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -111.8125 -DE/DX = 0.0 ! ! D3 D(26,1,2,3) -169.3003 -DE/DX = 0.0 ! ! D4 D(26,1,2,14) 11.0473 -DE/DX = 0.0 ! ! D5 D(28,1,2,3) -52.108 -DE/DX = 0.0 ! ! D6 D(28,1,2,14) 128.2396 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) -129.7323 -DE/DX = 0.0 ! ! D8 D(2,1,15,20) 52.5281 -DE/DX = 0.0 ! ! D9 D(26,1,15,16) 108.8272 -DE/DX = 0.0 ! ! D10 D(26,1,15,20) -68.9125 -DE/DX = 0.0 ! ! D11 D(28,1,15,16) -9.9574 -DE/DX = 0.0 ! ! D12 D(28,1,15,20) 172.3029 -DE/DX = 0.0 ! ! D13 D(2,1,26,27) -10.0019 -DE/DX = 0.0 ! ! D14 D(15,1,26,27) 113.3439 -DE/DX = 0.0 ! ! D15 D(28,1,26,27) -127.4519 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 11.999 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -169.1061 -DE/DX = 0.0 ! ! D18 D(14,2,3,4) -168.3639 -DE/DX = 0.0 ! ! D19 D(14,2,3,8) 10.5311 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 178.7793 -DE/DX = 0.0 ! ! D21 D(2,3,4,13) -0.7027 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) -0.107 -DE/DX = 0.0 ! ! D23 D(8,3,4,13) -179.589 -DE/DX = 0.0 ! ! D24 D(2,3,8,7) -179.2393 -DE/DX = 0.0 ! ! D25 D(2,3,8,9) 1.0006 -DE/DX = 0.0 ! ! D26 D(4,3,8,7) -0.3069 -DE/DX = 0.0 ! ! D27 D(4,3,8,9) 179.9329 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 0.3856 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) -179.5892 -DE/DX = 0.0 ! ! D30 D(13,4,5,6) 179.8767 -DE/DX = 0.0 ! ! D31 D(13,4,5,12) -0.098 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -0.2527 -DE/DX = 0.0 ! ! D33 D(4,5,6,11) 179.7899 -DE/DX = 0.0 ! ! D34 D(12,5,6,7) 179.722 -DE/DX = 0.0 ! ! D35 D(12,5,6,11) -0.2354 -DE/DX = 0.0 ! ! D36 D(5,6,7,8) -0.1601 -DE/DX = 0.0 ! ! D37 D(5,6,7,10) 179.9006 -DE/DX = 0.0 ! ! D38 D(11,6,7,8) 179.7972 -DE/DX = 0.0 ! ! D39 D(11,6,7,10) -0.142 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) 0.4407 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) -179.8031 -DE/DX = 0.0 ! ! D42 D(10,7,8,3) -179.6199 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 0.1362 -DE/DX = 0.0 ! ! D44 D(1,15,16,17) -177.927 -DE/DX = 0.0 ! ! D45 D(1,15,16,25) 1.6157 -DE/DX = 0.0 ! ! D46 D(20,15,16,17) -0.1519 -DE/DX = 0.0 ! ! D47 D(20,15,16,25) 179.3907 -DE/DX = 0.0 ! ! D48 D(1,15,20,19) 177.9221 -DE/DX = 0.0 ! ! D49 D(1,15,20,21) -1.7124 -DE/DX = 0.0 ! ! D50 D(16,15,20,19) 0.1548 -DE/DX = 0.0 ! ! D51 D(16,15,20,21) -179.4797 -DE/DX = 0.0 ! ! D52 D(15,16,17,18) -0.0046 -DE/DX = 0.0 ! ! D53 D(15,16,17,24) 179.7495 -DE/DX = 0.0 ! ! D54 D(25,16,17,18) -179.5476 -DE/DX = 0.0 ! ! D55 D(25,16,17,24) 0.2065 -DE/DX = 0.0 ! ! D56 D(16,17,18,19) 0.1597 -DE/DX = 0.0 ! ! D57 D(16,17,18,23) -179.9585 -DE/DX = 0.0 ! ! D58 D(24,17,18,19) -179.5935 -DE/DX = 0.0 ! ! D59 D(24,17,18,23) 0.2883 -DE/DX = 0.0 ! ! D60 D(17,18,19,20) -0.1568 -DE/DX = 0.0 ! ! D61 D(17,18,19,22) 179.9597 -DE/DX = 0.0 ! ! D62 D(23,18,19,20) 179.9613 -DE/DX = 0.0 ! ! D63 D(23,18,19,22) 0.0778 -DE/DX = 0.0 ! ! D64 D(18,19,20,15) -0.0013 -DE/DX = 0.0 ! ! D65 D(18,19,20,21) 179.635 -DE/DX = 0.0 ! ! D66 D(22,19,20,15) 179.8826 -DE/DX = 0.0 ! ! D67 D(22,19,20,21) -0.4811 -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 0.218245D+01 0.554724D+01 0.185036D+02 x 0.204125D+01 0.518835D+01 0.173065D+02 y -0.461511D+00 -0.117304D+01 -0.391285D+01 z 0.619180D+00 0.157380D+01 0.524962D+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 0.229156D+03 0.339575D+02 0.377828D+02 aniso 0.549093D+02 0.813672D+01 0.905333D+01 xx 0.249991D+03 0.370449D+02 0.412180D+02 yx -0.796867D+00 -0.118084D+00 -0.131386D+00 yy 0.197311D+03 0.292384D+02 0.325322D+02 zx -0.737161D+01 -0.109236D+01 -0.121542D+01 zy 0.128571D+02 0.190522D+01 0.211984D+01 zz 0.240167D+03 0.355890D+02 0.395981D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.06113880 0.02412499 0.01784081 6 -2.65427324 0.76562184 0.76274634 6 -3.31818126 1.34679195 3.42245494 6 -1.48656113 1.71203415 5.29624936 6 -2.20430064 2.30010990 7.75227604 6 -4.75295903 2.51429732 8.36549104 6 -6.59129723 2.14884849 6.51360208 6 -5.87934702 1.57787214 4.05821107 1 -7.28932418 1.29626785 2.60439263 1 -8.57484039 2.31231988 6.99052432 1 -5.30830059 2.96668720 10.28333581 1 -0.77423483 2.59176741 9.18653934 1 0.50232986 1.55785188 4.85672045 8 -4.23158427 0.84134951 -0.92384991 6 0.80259534 -2.54081061 1.08942494 6 3.06430627 -2.82559220 2.40971716 6 3.79307462 -5.18319985 3.32477396 6 2.26016511 -7.28068271 2.92509994 6 -0.00064200 -7.01236410 1.60166068 6 -0.72411977 -4.65768246 0.69004554 1 -2.48159453 -4.47303479 -0.34684521 1 -1.20218841 -8.63932744 1.28319130 1 2.82246978 -9.11631920 3.63621120 1 5.55970087 -5.37835991 4.34111243 1 4.27483045 -1.20027243 2.71567008 8 0.24697341 0.03999539 -2.65824802 1 -1.48048492 0.21912344 -3.27008235 1 1.35679803 1.45382258 0.75870882 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.218245D+01 0.554724D+01 0.185036D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.218245D+01 0.554724D+01 0.185036D+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 0.229156D+03 0.339575D+02 0.377828D+02 aniso 0.549093D+02 0.813672D+01 0.905333D+01 xx 0.240755D+03 0.356762D+02 0.396951D+02 yx -0.167763D+02 -0.248600D+01 -0.276605D+01 yy 0.205009D+03 0.303791D+02 0.338013D+02 zx 0.131496D+02 0.194857D+01 0.216808D+01 zy 0.106347D+02 0.157589D+01 0.175342D+01 zz 0.241705D+03 0.358170D+02 0.398518D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\Freq\RB3LYP\6-311+G(2d,p)\C14H12O2\BESSELMAN\21-J ul-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C14H12O2 benzoin B (PCM=ethanol)\\0,1\C,0.021102994,0. 0153099891,-0.0248819946\C,-0.0074822258,0.0892767928,1.5138966208\C,1 .2443887573,0.0343489829,2.3068335621\C,2.5103336211,0.1605468646,1.72 24771331\C,3.652882921,0.1275495704,2.5122510902\C,3.5442352728,-0.039 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The juvenile sea squirt wanders through the sea searching for a suitable rock or hunk of coral to cling to and make its home for life. For this task it has a rudimentary nervous system. When it finds its spot and takes root, it doesn't need its brain any more so it eats it. It's rather like getting tenure. -- source unknown Job cpu time: 0 days 10 hours 7 minutes 25.2 seconds. Elapsed time: 0 days 0 hours 50 minutes 41.0 seconds. File lengths (MBytes): RWF= 663 Int= 0 D2E= 0 Chk= 31 Scr= 1 Normal termination of Gaussian 16 at Wed Jul 21 22:25:13 2021.