Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/630951/Gau-8226.inp" -scrdir="/scratch/webmo-13362/630951/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 8227. 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 A (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 1.55147 B2 1.50536 B3 1.40569 B4 1.39561 B5 1.39532 B6 1.39872 B7 1.4047 B8 1.08511 B9 1.08654 B10 1.08664 B11 1.08636 B12 1.08644 B13 1.21721 B14 1.50875 B15 1.39767 B16 1.39579 B17 1.39504 B18 1.3972 B19 1.39943 B20 1.08475 B21 1.08691 B22 1.0869 B23 1.08681 B24 1.08819 B25 1.43311 B26 0.97091 B27 1.10223 A1 117.39736 A2 123.33386 A3 120.41853 A4 120.044 A5 119.96054 A6 118.9414 A7 118.11735 A8 119.91584 A9 120.05426 A10 119.76528 A11 118.86902 A12 121.86236 A13 112.83625 A14 120.03865 A15 120.59975 A16 119.91496 A17 119.73165 A18 119.22871 A19 119.21 A20 119.71863 A21 120.13472 A22 120.23714 A23 119.66662 A24 108.23267 A25 108.37986 A26 108.133 D1 -12.74054 D2 -179.36265 D3 -0.013 D4 0.16528 D5 -0.25394 D6 -179.47314 D7 179.83473 D8 -179.9 D9 179.70405 D10 -179.24285 D11 177.18092 D12 173.63348 D13 -100.16826 D14 178.7731 D15 0.39871 D16 -0.15141 D17 -0.2419 D18 -179.38912 D19 -179.72555 D20 179.96932 D21 -179.63679 D22 179.60826 D23 -65.77744 D24 44.92569 D25 53.82777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5515 estimate D2E/DX2 ! ! R2 R(1,15) 1.5088 estimate D2E/DX2 ! ! R3 R(1,26) 1.4331 estimate D2E/DX2 ! ! R4 R(1,28) 1.1022 estimate D2E/DX2 ! ! R5 R(2,3) 1.5054 estimate D2E/DX2 ! ! R6 R(2,14) 1.2172 estimate D2E/DX2 ! ! R7 R(3,4) 1.4057 estimate D2E/DX2 ! ! R8 R(3,8) 1.4047 estimate D2E/DX2 ! ! R9 R(4,5) 1.3956 estimate D2E/DX2 ! ! R10 R(4,13) 1.0864 estimate D2E/DX2 ! ! R11 R(5,6) 1.3953 estimate D2E/DX2 ! ! R12 R(5,12) 1.0864 estimate D2E/DX2 ! ! R13 R(6,7) 1.3987 estimate D2E/DX2 ! ! R14 R(6,11) 1.0866 estimate D2E/DX2 ! ! R15 R(7,8) 1.3908 estimate D2E/DX2 ! ! R16 R(7,10) 1.0865 estimate D2E/DX2 ! ! R17 R(8,9) 1.0851 estimate D2E/DX2 ! ! R18 R(15,16) 1.3977 estimate D2E/DX2 ! ! R19 R(15,20) 1.3994 estimate D2E/DX2 ! ! R20 R(16,17) 1.3958 estimate D2E/DX2 ! ! R21 R(16,25) 1.0882 estimate D2E/DX2 ! ! R22 R(17,18) 1.395 estimate D2E/DX2 ! ! R23 R(17,24) 1.0868 estimate D2E/DX2 ! ! R24 R(18,19) 1.3972 estimate D2E/DX2 ! ! R25 R(18,23) 1.0869 estimate D2E/DX2 ! ! R26 R(19,20) 1.3936 estimate D2E/DX2 ! ! R27 R(19,22) 1.0869 estimate D2E/DX2 ! ! R28 R(20,21) 1.0847 estimate D2E/DX2 ! ! R29 R(26,27) 0.9709 estimate D2E/DX2 ! ! A1 A(2,1,15) 112.8363 estimate D2E/DX2 ! ! A2 A(2,1,26) 108.2327 estimate D2E/DX2 ! ! A3 A(2,1,28) 108.133 estimate D2E/DX2 ! ! A4 A(15,1,26) 108.9061 estimate D2E/DX2 ! ! A5 A(15,1,28) 108.3345 estimate D2E/DX2 ! ! A6 A(26,1,28) 110.3981 estimate D2E/DX2 ! ! A7 A(1,2,3) 117.3974 estimate D2E/DX2 ! ! A8 A(1,2,14) 121.8624 estimate D2E/DX2 ! ! A9 A(3,2,14) 120.6795 estimate D2E/DX2 ! ! A10 A(2,3,4) 123.3339 estimate D2E/DX2 ! ! A11 A(2,3,8) 117.719 estimate D2E/DX2 ! ! A12 A(4,3,8) 118.9414 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.4185 estimate D2E/DX2 ! ! A14 A(3,4,13) 120.7079 estimate D2E/DX2 ! ! A15 A(5,4,13) 118.869 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.044 estimate D2E/DX2 ! ! A17 A(4,5,12) 119.7653 estimate D2E/DX2 ! ! A18 A(6,5,12) 120.1901 estimate D2E/DX2 ! ! A19 A(5,6,7) 119.9605 estimate D2E/DX2 ! ! A20 A(5,6,11) 119.985 estimate D2E/DX2 ! ! A21 A(7,6,11) 120.0543 estimate D2E/DX2 ! ! A22 A(6,7,8) 120.0596 estimate D2E/DX2 ! ! A23 A(6,7,10) 120.0245 estimate D2E/DX2 ! ! A24 A(8,7,10) 119.9158 estimate D2E/DX2 ! ! A25 A(3,8,7) 120.5749 estimate D2E/DX2 ! ! A26 A(3,8,9) 118.1174 estimate D2E/DX2 ! ! A27 A(7,8,9) 121.3076 estimate D2E/DX2 ! ! A28 A(1,15,16) 120.0387 estimate D2E/DX2 ! ! A29 A(1,15,20) 120.7252 estimate D2E/DX2 ! ! A30 A(16,15,20) 119.2287 estimate D2E/DX2 ! ! A31 A(15,16,17) 120.5997 estimate D2E/DX2 ! ! A32 A(15,16,25) 119.6666 estimate D2E/DX2 ! ! A33 A(17,16,25) 119.7335 estimate D2E/DX2 ! ! A34 A(16,17,18) 119.915 estimate D2E/DX2 ! ! A35 A(16,17,24) 119.8459 estimate D2E/DX2 ! ! A36 A(18,17,24) 120.2371 estimate D2E/DX2 ! ! A37 A(17,18,19) 119.7316 estimate D2E/DX2 ! ! A38 A(17,18,23) 120.1333 estimate D2E/DX2 ! ! A39 A(19,18,23) 120.1347 estimate D2E/DX2 ! ! A40 A(18,19,20) 120.2716 estimate D2E/DX2 ! ! A41 A(18,19,22) 120.0097 estimate D2E/DX2 ! ! A42 A(20,19,22) 119.7186 estimate D2E/DX2 ! ! A43 A(15,20,19) 120.2515 estimate D2E/DX2 ! ! A44 A(15,20,21) 119.21 estimate D2E/DX2 ! ! A45 A(19,20,21) 120.5339 estimate D2E/DX2 ! ! A46 A(1,26,27) 108.3799 estimate D2E/DX2 ! ! D1 D(15,1,2,3) 173.6335 estimate D2E/DX2 ! ! D2 D(15,1,2,14) -9.1856 estimate D2E/DX2 ! ! D3 D(26,1,2,3) -65.7774 estimate D2E/DX2 ! ! D4 D(26,1,2,14) 111.4035 estimate D2E/DX2 ! ! D5 D(28,1,2,3) 53.8278 estimate D2E/DX2 ! ! D6 D(28,1,2,14) -128.9913 estimate D2E/DX2 ! ! D7 D(2,1,15,16) -100.1683 estimate D2E/DX2 ! ! D8 D(2,1,15,20) 78.8318 estimate D2E/DX2 ! ! D9 D(26,1,15,16) 139.6283 estimate D2E/DX2 ! ! D10 D(26,1,15,20) -41.3717 estimate D2E/DX2 ! ! D11 D(28,1,15,16) 19.5213 estimate D2E/DX2 ! ! D12 D(28,1,15,20) -161.4786 estimate D2E/DX2 ! ! D13 D(2,1,26,27) 44.9257 estimate D2E/DX2 ! ! D14 D(15,1,26,27) 167.9324 estimate D2E/DX2 ! ! D15 D(28,1,26,27) -73.2445 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -12.7405 estimate D2E/DX2 ! ! D17 D(1,2,3,8) 168.1406 estimate D2E/DX2 ! ! D18 D(14,2,3,4) 170.0434 estimate D2E/DX2 ! ! D19 D(14,2,3,8) -9.0755 estimate D2E/DX2 ! ! D20 D(2,3,4,5) -179.3626 estimate D2E/DX2 ! ! D21 D(2,3,4,13) -0.1471 estimate D2E/DX2 ! ! D22 D(8,3,4,5) -0.2539 estimate D2E/DX2 ! ! D23 D(8,3,4,13) 178.9616 estimate D2E/DX2 ! ! D24 D(2,3,8,7) 179.5327 estimate D2E/DX2 ! ! D25 D(2,3,8,9) -0.3143 estimate D2E/DX2 ! ! D26 D(4,3,8,7) 0.3739 estimate D2E/DX2 ! ! D27 D(4,3,8,9) -179.4731 estimate D2E/DX2 ! ! D28 D(3,4,5,6) -0.013 estimate D2E/DX2 ! ! D29 D(3,4,5,12) 179.704 estimate D2E/DX2 ! ! D30 D(13,4,5,6) -179.2428 estimate D2E/DX2 ! ! D31 D(13,4,5,12) 0.4742 estimate D2E/DX2 ! ! D32 D(4,5,6,7) 0.1653 estimate D2E/DX2 ! ! D33 D(4,5,6,11) -179.9809 estimate D2E/DX2 ! ! D34 D(12,5,6,7) -179.5506 estimate D2E/DX2 ! ! D35 D(12,5,6,11) 0.3032 estimate D2E/DX2 ! ! D36 D(5,6,7,8) -0.0463 estimate D2E/DX2 ! ! D37 D(5,6,7,10) 179.8927 estimate D2E/DX2 ! ! D38 D(11,6,7,8) -179.9 estimate D2E/DX2 ! ! D39 D(11,6,7,10) 0.039 estimate D2E/DX2 ! ! D40 D(6,7,8,3) -0.2262 estimate D2E/DX2 ! ! D41 D(6,7,8,9) 179.6159 estimate D2E/DX2 ! ! D42 D(10,7,8,3) 179.8347 estimate D2E/DX2 ! ! D43 D(10,7,8,9) -0.3232 estimate D2E/DX2 ! ! D44 D(1,15,16,17) 178.7731 estimate D2E/DX2 ! ! D45 D(1,15,16,25) -1.3767 estimate D2E/DX2 ! ! D46 D(20,15,16,17) -0.2419 estimate D2E/DX2 ! ! D47 D(20,15,16,25) 179.6083 estimate D2E/DX2 ! ! D48 D(1,15,20,19) -179.1686 estimate D2E/DX2 ! ! D49 D(1,15,20,21) 1.6028 estimate D2E/DX2 ! ! D50 D(16,15,20,19) -0.1606 estimate D2E/DX2 ! ! D51 D(16,15,20,21) -179.3891 estimate D2E/DX2 ! ! D52 D(15,16,17,18) 0.3987 estimate D2E/DX2 ! ! D53 D(15,16,17,24) 179.8861 estimate D2E/DX2 ! ! D54 D(25,16,17,18) -179.4514 estimate D2E/DX2 ! ! D55 D(25,16,17,24) 0.036 estimate D2E/DX2 ! ! D56 D(16,17,18,19) -0.1514 estimate D2E/DX2 ! ! D57 D(16,17,18,23) 179.6299 estimate D2E/DX2 ! ! D58 D(24,17,18,19) -179.6368 estimate D2E/DX2 ! ! D59 D(24,17,18,23) 0.1445 estimate D2E/DX2 ! ! D60 D(17,18,19,20) -0.2494 estimate D2E/DX2 ! ! D61 D(17,18,19,22) 179.8833 estimate D2E/DX2 ! ! D62 D(23,18,19,20) 179.9693 estimate D2E/DX2 ! ! D63 D(23,18,19,22) 0.102 estimate D2E/DX2 ! ! D64 D(18,19,20,15) 0.4068 estimate D2E/DX2 ! ! D65 D(18,19,20,21) 179.625 estimate D2E/DX2 ! ! D66 D(22,19,20,15) -179.7255 estimate D2E/DX2 ! ! D67 D(22,19,20,21) -0.5073 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 1.551467 3 6 0 1.336510 0.000000 2.244170 4 6 0 2.549440 -0.259005 1.582589 5 6 0 3.753658 -0.256418 2.287986 6 6 0 3.759806 0.004534 3.658671 7 6 0 2.557688 0.260240 4.326459 8 6 0 1.356610 0.255553 3.625286 9 1 0 0.411779 0.445210 4.124066 10 1 0 2.561085 0.461848 5.394125 11 1 0 4.698009 0.006614 4.206901 12 1 0 4.684343 -0.462694 1.766964 13 1 0 2.565417 -0.476771 0.518316 14 8 0 -1.032552 0.050845 2.194011 15 6 0 -1.381917 -0.154189 -0.585545 16 6 0 -1.808301 -1.400096 -1.053939 17 6 0 -3.093290 -1.561714 -1.574436 18 6 0 -3.960680 -0.470934 -1.637436 19 6 0 -3.538018 0.778062 -1.175349 20 6 0 -2.257554 0.935645 -0.648291 21 1 0 -1.922873 1.904706 -0.293902 22 1 0 -4.209443 1.631402 -1.224037 23 1 0 -4.959978 -0.591429 -2.047611 24 1 0 -3.411461 -2.535621 -1.936970 25 1 0 -1.131042 -2.250929 -1.014449 26 8 0 0.558460 1.241322 -0.448387 27 1 0 1.354880 1.425673 0.075432 28 1 0 0.618245 -0.845584 -0.343041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551467 0.000000 3 C 2.612002 1.505356 0.000000 4 C 3.011863 2.562752 1.405693 0.000000 5 C 4.403473 3.833818 2.431105 1.395611 0.000000 6 C 5.246145 4.310043 2.805922 2.417551 1.395318 7 C 5.032668 3.782866 2.427948 2.792581 2.419225 8 C 3.879227 2.491269 1.404704 2.420791 2.792190 9 H 4.168416 2.643111 2.141810 3.394793 3.877064 10 H 5.989077 4.640957 3.411027 3.879120 3.403856 11 H 6.306294 5.396541 3.892561 3.402045 2.154813 12 H 5.027854 4.712069 3.413180 2.152508 1.086365 13 H 2.660325 2.806435 2.171657 1.086441 2.142942 14 O 2.425373 1.217214 2.370138 3.646987 4.796983 15 C 1.508751 2.549566 3.926945 4.490808 5.885724 16 C 2.518136 3.466751 4.767350 5.219510 6.588767 17 C 3.806079 4.666761 6.053414 6.595776 7.968864 18 C 4.311608 5.106649 6.583985 7.266027 8.658289 19 C 3.808464 4.534146 6.004958 6.763053 8.138389 20 C 2.528293 3.287996 4.707341 5.432422 6.795396 21 H 2.722448 3.275779 4.548988 5.310786 6.599970 22 H 4.677516 5.299463 6.741478 7.558657 8.905568 23 H 5.398507 6.156666 7.642966 8.347468 9.738433 24 H 4.671113 5.498785 6.815756 7.287155 8.624613 25 H 2.715703 3.595811 4.666271 4.925273 6.224503 26 O 1.433111 2.419127 3.065306 3.215563 4.465451 27 H 1.968231 2.459049 2.595439 2.556685 3.671370 28 H 1.102232 2.164809 2.815062 2.789559 4.135243 6 7 8 9 10 6 C 0.000000 7 C 1.398718 0.000000 8 C 2.416501 1.390775 0.000000 9 H 3.408823 2.163355 1.085107 0.000000 10 H 2.158209 1.086539 2.149909 2.496567 0.000000 11 H 1.086639 2.158609 3.400764 4.309408 2.486601 12 H 2.156763 3.405335 3.878537 4.963368 4.303405 13 H 3.394120 3.878814 3.413324 4.299958 4.965333 14 O 5.011393 4.181029 2.792588 2.442688 4.829480 15 C 6.669023 6.310311 5.039694 5.075140 7.189104 16 C 7.428694 7.125115 5.886679 5.928376 8.008489 17 C 8.763758 8.371000 7.081043 6.984710 9.199326 18 C 9.374472 8.865201 7.516488 7.290584 9.635681 19 C 8.787738 8.227738 6.875791 6.617816 8.969785 20 C 7.458251 6.956355 5.638100 5.490105 7.743033 21 H 7.178184 6.642848 5.369799 5.205685 7.385213 22 H 9.486647 8.859016 7.509317 7.166934 9.539810 23 H 10.437981 9.892897 8.532199 8.247423 10.632742 24 H 9.444080 9.092752 7.839888 7.761358 9.919732 25 H 7.130606 6.959741 5.830781 6.004481 7.877866 26 O 5.352213 5.268642 4.266567 4.643558 6.225193 27 H 4.543446 4.569049 3.737733 4.271086 5.538265 28 H 5.158082 5.175763 4.183934 4.654441 6.196699 11 12 13 14 15 11 H 0.000000 12 H 2.484699 0.000000 13 H 4.288037 2.459505 0.000000 14 O 6.073961 5.755777 4.003962 0.000000 15 C 7.743312 6.513753 4.111449 2.808919 0.000000 16 C 8.484535 7.140773 4.738558 3.640906 1.397670 17 C 9.827911 8.536063 6.130063 4.587829 2.426485 18 C 10.457400 9.291202 6.872936 4.850378 2.803003 19 C 9.868936 8.820652 6.457169 4.261314 2.421928 20 C 8.533220 7.481894 5.159161 3.219035 1.399435 21 H 8.227761 7.314851 5.145472 3.227876 2.148660 22 H 10.558301 9.614091 7.306088 4.926850 3.404544 23 H 11.521861 10.372101 7.951648 5.816231 3.889902 24 H 10.486830 9.141017 6.781620 5.423469 3.408316 25 H 8.144742 6.689749 4.377306 3.949946 2.154812 26 O 6.350754 4.983408 2.813225 3.306179 2.394018 27 H 5.500843 4.184798 2.298008 3.475393 3.228453 28 H 6.170307 4.596942 2.160889 3.156794 2.130136 16 17 18 19 20 16 C 0.000000 17 C 1.395791 0.000000 18 C 2.415894 1.395040 0.000000 19 C 2.784068 2.414872 1.397196 0.000000 20 C 2.412895 2.791595 2.420229 1.393633 0.000000 21 H 3.393007 3.876301 3.406083 2.157538 1.084749 22 H 3.870968 3.400672 2.156988 1.086909 2.150682 23 H 3.402116 2.156356 1.086903 2.158313 3.404871 24 H 2.153899 1.086812 2.157382 3.402437 3.878387 25 H 1.088190 2.153839 3.400493 3.872236 3.399611 26 O 3.597963 4.739227 4.976774 4.186194 2.839601 27 H 4.389324 5.606493 5.897984 5.091592 3.716663 28 H 2.588626 3.975508 4.773089 4.539106 3.396494 21 22 23 24 25 21 H 0.000000 22 H 2.483596 0.000000 23 H 4.304670 2.486474 0.000000 24 H 4.963070 4.302224 2.487977 0.000000 25 H 4.291327 4.959131 4.299084 2.476370 0.000000 26 O 2.573122 4.846308 6.030725 5.678155 3.920543 27 H 3.333098 5.717748 6.960851 6.516105 4.570017 28 H 3.744835 5.497107 5.838384 4.651383 2.342175 26 27 28 26 O 0.000000 27 H 0.970905 0.000000 28 H 2.090418 2.424121 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 0.485267 -0.713194 0.195479 2 6 0 -0.455687 0.483070 -0.105533 3 6 0 -1.936510 0.212836 -0.120783 4 6 0 -2.485453 -1.081135 -0.137327 5 6 0 -3.869107 -1.261426 -0.164307 6 6 0 -4.717830 -0.153964 -0.174761 7 6 0 -4.181075 1.137599 -0.161680 8 6 0 -2.802373 1.318821 -0.137292 9 1 0 -2.364135 2.311487 -0.133009 10 1 0 -4.840985 2.000726 -0.171565 11 1 0 -5.795020 -0.295451 -0.195457 12 1 0 -4.281830 -2.266186 -0.181770 13 1 0 -1.842200 -1.956667 -0.142160 14 8 0 -0.028356 1.610499 -0.272575 15 6 0 1.944541 -0.365087 0.035257 16 6 0 2.626851 -0.728842 -1.129052 17 6 0 3.970105 -0.390459 -1.300511 18 6 0 4.644320 0.309915 -0.299988 19 6 0 3.968642 0.671690 0.868231 20 6 0 2.625193 0.340249 1.034072 21 1 0 2.098102 0.613692 1.941863 22 1 0 4.490055 1.215763 1.651483 23 1 0 5.691955 0.569982 -0.427208 24 1 0 4.489266 -0.681128 -2.209985 25 1 0 2.106265 -1.282998 -1.907550 26 8 0 0.254379 -1.136767 1.544955 27 1 0 -0.704236 -1.173826 1.694424 28 1 0 0.243268 -1.525693 -0.508935 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6597375 0.2514148 0.2431956 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 988.4822782279 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= 1.27D-06 NBF= 504 NBsUse= 503 1.00D-06 EigRej= 6.08D-07 NBFU= 503 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= 14825187. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 2199 323. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 753. Iteration 1 A^-1*A deviation from orthogonality is 6.57D-15 for 2203 2199. Error on total polarization charges = 0.01843 SCF Done: E(RB3LYP) = -691.366725533 A.U. after 14 cycles NFock= 14 Conv=0.39D-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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14879 -19.13469 -10.28154 -10.24863 -10.20400 Alpha occ. eigenvalues -- -10.20080 -10.19575 -10.19392 -10.19267 -10.19157 Alpha occ. eigenvalues -- -10.19068 -10.18227 -10.18099 -10.18060 -10.18013 Alpha occ. eigenvalues -- -10.17945 -1.06962 -1.04476 -0.87837 -0.86704 Alpha occ. eigenvalues -- -0.78899 -0.77741 -0.76737 -0.75459 -0.71010 Alpha occ. eigenvalues -- -0.65129 -0.62775 -0.61682 -0.59848 -0.57434 Alpha occ. eigenvalues -- -0.54090 -0.52377 -0.52063 -0.49401 -0.47929 Alpha occ. eigenvalues -- -0.46668 -0.46005 -0.45281 -0.44634 -0.44057 Alpha occ. eigenvalues -- -0.43099 -0.42516 -0.42145 -0.38589 -0.37989 Alpha occ. eigenvalues -- -0.37749 -0.37320 -0.36229 -0.35498 -0.35206 Alpha occ. eigenvalues -- -0.32023 -0.27965 -0.27632 -0.27233 -0.26267 Alpha occ. eigenvalues -- -0.25764 Alpha virt. eigenvalues -- -0.08332 -0.03494 -0.02576 -0.02193 -0.00393 Alpha virt. eigenvalues -- 0.00652 0.00908 0.02019 0.02465 0.02641 Alpha virt. eigenvalues -- 0.03645 0.03989 0.04278 0.04697 0.05047 Alpha virt. eigenvalues -- 0.05673 0.06158 0.06477 0.07496 0.07912 Alpha virt. eigenvalues -- 0.08292 0.08838 0.09200 0.10233 0.10816 Alpha virt. eigenvalues -- 0.11161 0.11683 0.11944 0.12108 0.12419 Alpha virt. eigenvalues -- 0.13084 0.13179 0.13806 0.14329 0.14505 Alpha virt. eigenvalues -- 0.14703 0.15100 0.15354 0.16185 0.16655 Alpha virt. eigenvalues -- 0.16957 0.17119 0.17727 0.17848 0.18379 Alpha virt. eigenvalues -- 0.18933 0.19247 0.19445 0.19606 0.20022 Alpha virt. eigenvalues -- 0.20151 0.20369 0.20874 0.20945 0.21251 Alpha virt. eigenvalues -- 0.21749 0.22305 0.22443 0.22825 0.22904 Alpha virt. eigenvalues -- 0.23287 0.23706 0.23930 0.24388 0.24594 Alpha virt. eigenvalues -- 0.25017 0.25258 0.25964 0.26452 0.26728 Alpha virt. eigenvalues -- 0.26968 0.27759 0.28629 0.29320 0.29816 Alpha virt. eigenvalues -- 0.30212 0.30462 0.30709 0.31120 0.31766 Alpha virt. eigenvalues -- 0.32045 0.32249 0.33388 0.33849 0.34373 Alpha virt. eigenvalues -- 0.35101 0.35591 0.36288 0.36825 0.38102 Alpha virt. eigenvalues -- 0.39113 0.42403 0.43328 0.43638 0.45300 Alpha virt. eigenvalues -- 0.46420 0.47375 0.48114 0.49110 0.50161 Alpha virt. eigenvalues -- 0.50278 0.50633 0.50930 0.51426 0.52122 Alpha virt. eigenvalues -- 0.52294 0.52451 0.53028 0.53209 0.53466 Alpha virt. eigenvalues -- 0.54883 0.54975 0.55591 0.56022 0.57068 Alpha virt. eigenvalues -- 0.57624 0.58957 0.59615 0.60422 0.60702 Alpha virt. eigenvalues -- 0.61656 0.62142 0.62454 0.62859 0.63487 Alpha virt. eigenvalues -- 0.63868 0.63933 0.64207 0.64462 0.65089 Alpha virt. eigenvalues -- 0.66083 0.66602 0.67465 0.67753 0.69115 Alpha virt. eigenvalues -- 0.69655 0.70228 0.70371 0.70941 0.71521 Alpha virt. eigenvalues -- 0.71887 0.72458 0.72789 0.73804 0.74230 Alpha virt. eigenvalues -- 0.75170 0.76076 0.76815 0.77305 0.77815 Alpha virt. eigenvalues -- 0.78629 0.79429 0.80047 0.80183 0.80917 Alpha virt. eigenvalues -- 0.81387 0.81752 0.82237 0.82479 0.82953 Alpha virt. eigenvalues -- 0.83240 0.84146 0.84323 0.85126 0.85833 Alpha virt. eigenvalues -- 0.86484 0.87839 0.88113 0.88368 0.92294 Alpha virt. eigenvalues -- 0.94006 0.95405 0.96655 0.98301 1.00263 Alpha virt. eigenvalues -- 1.01851 1.02160 1.02865 1.04296 1.05845 Alpha virt. eigenvalues -- 1.07554 1.08248 1.09787 1.11139 1.11470 Alpha virt. eigenvalues -- 1.12527 1.13991 1.14797 1.16019 1.16711 Alpha virt. eigenvalues -- 1.17857 1.18721 1.19127 1.19978 1.21389 Alpha virt. eigenvalues -- 1.22333 1.22893 1.24174 1.24736 1.25689 Alpha virt. eigenvalues -- 1.27861 1.29117 1.29467 1.30428 1.30806 Alpha virt. eigenvalues -- 1.31132 1.32328 1.32562 1.32871 1.33130 Alpha virt. eigenvalues -- 1.34459 1.34701 1.35568 1.36102 1.36956 Alpha virt. eigenvalues -- 1.37310 1.40346 1.41379 1.43075 1.46113 Alpha virt. eigenvalues -- 1.47642 1.47952 1.49007 1.50756 1.51838 Alpha virt. eigenvalues -- 1.52431 1.54478 1.55600 1.56448 1.57089 Alpha virt. eigenvalues -- 1.57454 1.59114 1.60816 1.61187 1.62573 Alpha virt. eigenvalues -- 1.63699 1.65542 1.65874 1.66973 1.67808 Alpha virt. eigenvalues -- 1.68849 1.71355 1.73086 1.74862 1.76166 Alpha virt. eigenvalues -- 1.77663 1.78097 1.80713 1.81829 1.83316 Alpha virt. eigenvalues -- 1.86516 1.89295 1.92116 1.94113 1.94542 Alpha virt. eigenvalues -- 1.96767 1.98725 1.99850 2.02999 2.06243 Alpha virt. eigenvalues -- 2.10275 2.13833 2.17526 2.17715 2.19748 Alpha virt. eigenvalues -- 2.22007 2.22258 2.24888 2.30314 2.32581 Alpha virt. eigenvalues -- 2.33002 2.33242 2.33761 2.36624 2.37014 Alpha virt. eigenvalues -- 2.41139 2.49661 2.53080 2.57649 2.59964 Alpha virt. eigenvalues -- 2.60870 2.61924 2.63450 2.65222 2.65612 Alpha virt. eigenvalues -- 2.66140 2.66672 2.67857 2.69765 2.73260 Alpha virt. eigenvalues -- 2.74015 2.74640 2.75347 2.75888 2.76943 Alpha virt. eigenvalues -- 2.77190 2.78207 2.82233 2.82661 2.83771 Alpha virt. eigenvalues -- 2.83960 2.84347 2.87236 2.87662 2.89313 Alpha virt. eigenvalues -- 2.91485 2.93418 2.94162 2.96137 2.97253 Alpha virt. eigenvalues -- 2.99783 3.02060 3.03456 3.06248 3.07726 Alpha virt. eigenvalues -- 3.09644 3.10298 3.11146 3.11455 3.12497 Alpha virt. eigenvalues -- 3.14017 3.15860 3.16707 3.17673 3.19025 Alpha virt. eigenvalues -- 3.22191 3.22903 3.25790 3.28250 3.29018 Alpha virt. eigenvalues -- 3.29088 3.29713 3.29952 3.30585 3.31633 Alpha virt. eigenvalues -- 3.31954 3.32938 3.33393 3.34831 3.36675 Alpha virt. eigenvalues -- 3.38195 3.40159 3.40356 3.42063 3.44138 Alpha virt. eigenvalues -- 3.45622 3.46289 3.47672 3.48211 3.48423 Alpha virt. eigenvalues -- 3.50456 3.52235 3.53309 3.53796 3.56481 Alpha virt. eigenvalues -- 3.56638 3.57006 3.57624 3.58136 3.58656 Alpha virt. eigenvalues -- 3.59460 3.61019 3.61629 3.62040 3.64067 Alpha virt. eigenvalues -- 3.64894 3.65384 3.67078 3.68289 3.71433 Alpha virt. eigenvalues -- 3.72892 3.73542 3.74052 3.75226 3.75571 Alpha virt. eigenvalues -- 3.76061 3.77046 3.78123 3.79202 3.80980 Alpha virt. eigenvalues -- 3.83219 3.84627 3.86642 3.88585 3.89513 Alpha virt. eigenvalues -- 3.90630 3.91941 3.92396 3.93674 3.93898 Alpha virt. eigenvalues -- 3.94891 3.95771 3.96942 3.97404 4.02416 Alpha virt. eigenvalues -- 4.06129 4.06919 4.10164 4.12578 4.14772 Alpha virt. eigenvalues -- 4.20421 4.25812 4.33661 4.51336 4.52377 Alpha virt. eigenvalues -- 4.55585 4.58007 4.62627 4.67458 4.80191 Alpha virt. eigenvalues -- 4.81769 4.85769 4.92521 5.08705 5.12174 Alpha virt. eigenvalues -- 5.26707 5.28192 5.42400 5.47017 5.79857 Alpha virt. eigenvalues -- 6.05612 6.81635 6.87573 6.90786 7.02123 Alpha virt. eigenvalues -- 7.05818 7.07953 7.18147 7.24791 7.28154 Alpha virt. eigenvalues -- 7.37610 23.65162 23.69236 23.89406 23.94632 Alpha virt. eigenvalues -- 23.98232 23.99170 24.03875 24.04995 24.08808 Alpha virt. eigenvalues -- 24.10110 24.10792 24.12264 24.17919 24.20459 Alpha virt. eigenvalues -- 49.98611 50.06097 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.287811 -1.716257 1.295970 -0.098488 -0.609111 0.029789 2 C -1.716257 12.789751 -6.740448 -0.110693 1.026006 -0.018784 3 C 1.295970 -6.740448 14.773055 -0.778728 -1.545480 -0.829093 4 C -0.098488 -0.110693 -0.778728 9.961105 -0.578556 0.209855 5 C -0.609111 1.026006 -1.545480 -0.578556 7.984304 0.404499 6 C 0.029789 -0.018784 -0.829093 0.209855 0.404499 5.439642 7 C -0.069577 -0.202886 -0.178732 -0.272978 0.238619 0.383502 8 C 0.015963 1.325630 -1.269970 -2.376210 -0.890721 0.091236 9 H 0.004655 -0.005257 -0.089706 0.005356 -0.009820 0.028591 10 H -0.000027 0.004012 0.016893 -0.004438 0.019314 -0.074381 11 H -0.000021 -0.001046 -0.002928 0.020441 -0.069800 0.450140 12 H 0.001966 -0.002487 0.032147 -0.036155 0.414845 -0.079751 13 H 0.007958 -0.010315 -0.077637 0.506958 -0.102915 0.016299 14 O 0.131582 -0.075872 0.231875 -0.102926 -0.037388 0.003532 15 C -0.803740 -0.495328 -0.080171 0.711317 0.234901 0.006512 16 C 1.472989 -0.182487 0.078511 -0.447207 -0.134423 0.000325 17 C -0.043433 0.003967 0.037282 0.015688 0.006810 -0.000513 18 C -0.101275 0.005464 -0.001386 -0.008229 -0.001899 0.000190 19 C 0.032479 -0.002740 0.108158 -0.006750 0.000255 -0.001330 20 C -1.505213 0.462264 -0.119702 0.149618 0.049528 -0.002348 21 H -0.028625 0.007484 -0.009731 0.000481 -0.000252 0.000042 22 H 0.005940 -0.000211 -0.001161 0.000102 0.000010 -0.000000 23 H -0.001863 -0.000897 0.000100 -0.000036 -0.000001 0.000000 24 H 0.004307 -0.000212 -0.000765 0.000110 0.000010 0.000000 25 H -0.008037 0.007674 -0.005829 -0.000945 -0.000065 -0.000037 26 O 0.208542 -0.000108 -0.073920 0.041568 0.036873 0.004141 27 H 0.091822 -0.209918 0.150860 -0.031039 -0.025932 0.000551 28 H 0.504895 0.032852 0.071340 -0.103983 -0.016898 -0.002110 7 8 9 10 11 12 1 C -0.069577 0.015963 0.004655 -0.000027 -0.000021 0.001966 2 C -0.202886 1.325630 -0.005257 0.004012 -0.001046 -0.002487 3 C -0.178732 -1.269970 -0.089706 0.016893 -0.002928 0.032147 4 C -0.272978 -2.376210 0.005356 -0.004438 0.020441 -0.036155 5 C 0.238619 -0.890721 -0.009820 0.019314 -0.069800 0.414845 6 C 0.383502 0.091236 0.028591 -0.074381 0.450140 -0.079751 7 C 6.288313 -0.371883 -0.041812 0.440136 -0.075293 0.018592 8 C -0.371883 9.270721 0.450844 -0.058177 0.022169 -0.003994 9 H -0.041812 0.450844 0.528724 -0.005315 -0.000292 0.000080 10 H 0.440136 -0.058177 -0.005315 0.551244 -0.005007 -0.000313 11 H -0.075293 0.022169 -0.000292 -0.005007 0.548436 -0.004917 12 H 0.018592 -0.003994 0.000080 -0.000313 -0.004917 0.547843 13 H 0.000256 0.003180 -0.000332 0.000090 -0.000336 -0.004601 14 O 0.081189 0.005201 0.007527 0.000154 0.000002 0.000024 15 C 0.005828 -0.546870 -0.003456 0.000057 -0.000022 -0.000042 16 C 0.012106 0.320672 0.000529 0.000015 -0.000007 0.000132 17 C 0.000484 -0.006897 -0.000055 0.000000 -0.000000 0.000010 18 C 0.000056 0.006633 0.000002 0.000000 -0.000000 -0.000001 19 C -0.000682 -0.036179 0.000056 -0.000001 0.000000 -0.000001 20 C -0.004110 -0.116387 -0.000126 -0.000034 0.000003 -0.000120 21 H -0.000221 0.000231 0.000008 0.000000 -0.000000 0.000000 22 H -0.000001 0.000026 0.000000 0.000000 0.000000 0.000000 23 H -0.000001 -0.000008 -0.000000 -0.000000 -0.000000 -0.000000 24 H -0.000002 -0.000002 0.000000 0.000000 -0.000000 0.000000 25 H 0.000008 0.000436 0.000000 0.000000 -0.000000 0.000000 26 O 0.000785 -0.006332 0.000146 -0.000003 0.000001 0.000048 27 H 0.002834 0.003362 -0.000063 -0.000005 0.000002 -0.000076 28 H -0.002561 0.059158 0.000028 -0.000001 -0.000000 0.000000 13 14 15 16 17 18 1 C 0.007958 0.131582 -0.803740 1.472989 -0.043433 -0.101275 2 C -0.010315 -0.075872 -0.495328 -0.182487 0.003967 0.005464 3 C -0.077637 0.231875 -0.080171 0.078511 0.037282 -0.001386 4 C 0.506958 -0.102926 0.711317 -0.447207 0.015688 -0.008229 5 C -0.102915 -0.037388 0.234901 -0.134423 0.006810 -0.001899 6 C 0.016299 0.003532 0.006512 0.000325 -0.000513 0.000190 7 C 0.000256 0.081189 0.005828 0.012106 0.000484 0.000056 8 C 0.003180 0.005201 -0.546870 0.320672 -0.006897 0.006633 9 H -0.000332 0.007527 -0.003456 0.000529 -0.000055 0.000002 10 H 0.000090 0.000154 0.000057 0.000015 0.000000 0.000000 11 H -0.000336 0.000002 -0.000022 -0.000007 -0.000000 -0.000000 12 H -0.004601 0.000024 -0.000042 0.000132 0.000010 -0.000001 13 H 0.533451 0.000002 -0.011750 0.003930 -0.001181 0.000138 14 O 0.000002 8.252269 0.095273 -0.025600 0.006949 -0.003954 15 C -0.011750 0.095273 8.483159 -1.992533 0.164688 -0.498702 16 C 0.003930 -0.025600 -1.992533 9.850280 -0.533434 0.229887 17 C -0.001181 0.006949 0.164688 -0.533434 5.870812 0.264908 18 C 0.000138 -0.003954 -0.498702 0.229887 0.264908 5.356188 19 C 0.000177 -0.050209 -0.168109 -0.243830 0.246620 0.316041 20 C -0.000400 -0.050657 0.660604 -2.627185 -0.134745 0.170927 21 H 0.000005 -0.002259 -0.049775 0.039293 -0.011905 0.029802 22 H 0.000000 0.000013 0.019257 -0.013287 0.025408 -0.084547 23 H 0.000000 0.000009 -0.006491 0.034066 -0.083008 0.456006 24 H 0.000000 -0.000016 0.013172 -0.058893 0.435504 -0.067536 25 H 0.000003 -0.000321 -0.104406 0.491833 -0.059540 0.024948 26 O 0.001536 -0.008565 0.072984 0.060156 -0.017152 -0.001664 27 H -0.001713 0.005606 0.020813 -0.007367 0.003719 -0.000119 28 H -0.001178 0.004373 -0.283406 0.143918 0.032630 -0.002231 19 20 21 22 23 24 1 C 0.032479 -1.505213 -0.028625 0.005940 -0.001863 0.004307 2 C -0.002740 0.462264 0.007484 -0.000211 -0.000897 -0.000212 3 C 0.108158 -0.119702 -0.009731 -0.001161 0.000100 -0.000765 4 C -0.006750 0.149618 0.000481 0.000102 -0.000036 0.000110 5 C 0.000255 0.049528 -0.000252 0.000010 -0.000001 0.000010 6 C -0.001330 -0.002348 0.000042 -0.000000 0.000000 0.000000 7 C -0.000682 -0.004110 -0.000221 -0.000001 -0.000001 -0.000002 8 C -0.036179 -0.116387 0.000231 0.000026 -0.000008 -0.000002 9 H 0.000056 -0.000126 0.000008 0.000000 -0.000000 0.000000 10 H -0.000001 -0.000034 0.000000 0.000000 -0.000000 0.000000 11 H 0.000000 0.000003 -0.000000 0.000000 -0.000000 -0.000000 12 H -0.000001 -0.000120 0.000000 0.000000 -0.000000 0.000000 13 H 0.000177 -0.000400 0.000005 0.000000 0.000000 0.000000 14 O -0.050209 -0.050657 -0.002259 0.000013 0.000009 -0.000016 15 C -0.168109 0.660604 -0.049775 0.019257 -0.006491 0.013172 16 C -0.243830 -2.627185 0.039293 -0.013287 0.034066 -0.058893 17 C 0.246620 -0.134745 -0.011905 0.025408 -0.083008 0.435504 18 C 0.316041 0.170927 0.029802 -0.084547 0.456006 -0.067536 19 C 6.063096 -0.323036 -0.074651 0.435191 -0.079058 0.019541 20 C -0.323036 9.226923 0.441333 -0.045308 0.023238 -0.002745 21 H -0.074651 0.441333 0.549178 -0.005327 -0.000363 0.000084 22 H 0.435191 -0.045308 -0.005327 0.563412 -0.005128 -0.000357 23 H -0.079058 0.023238 -0.000363 -0.005128 0.562405 -0.005118 24 H 0.019541 -0.002745 0.000084 -0.000357 -0.005118 0.561363 25 H -0.004665 -0.003727 -0.000346 0.000090 -0.000381 -0.005483 26 O 0.051789 -0.229538 0.002368 0.000094 -0.000005 0.000031 27 H -0.006927 0.032448 -0.000958 -0.000003 0.000000 -0.000001 28 H -0.007529 -0.107668 -0.000165 0.000026 -0.000003 -0.000059 25 26 27 28 1 C -0.008037 0.208542 0.091822 0.504895 2 C 0.007674 -0.000108 -0.209918 0.032852 3 C -0.005829 -0.073920 0.150860 0.071340 4 C -0.000945 0.041568 -0.031039 -0.103983 5 C -0.000065 0.036873 -0.025932 -0.016898 6 C -0.000037 0.004141 0.000551 -0.002110 7 C 0.000008 0.000785 0.002834 -0.002561 8 C 0.000436 -0.006332 0.003362 0.059158 9 H 0.000000 0.000146 -0.000063 0.000028 10 H 0.000000 -0.000003 -0.000005 -0.000001 11 H -0.000000 0.000001 0.000002 -0.000000 12 H 0.000000 0.000048 -0.000076 0.000000 13 H 0.000003 0.001536 -0.001713 -0.001178 14 O -0.000321 -0.008565 0.005606 0.004373 15 C -0.104406 0.072984 0.020813 -0.283406 16 C 0.491833 0.060156 -0.007367 0.143918 17 C -0.059540 -0.017152 0.003719 0.032630 18 C 0.024948 -0.001664 -0.000119 -0.002231 19 C -0.004665 0.051789 -0.006927 -0.007529 20 C -0.003727 -0.229538 0.032448 -0.107668 21 H -0.000346 0.002368 -0.000958 -0.000165 22 H 0.000090 0.000094 -0.000003 0.000026 23 H -0.000381 -0.000005 0.000000 -0.000003 24 H -0.005483 0.000031 -0.000001 -0.000059 25 H 0.556302 0.000451 -0.000102 0.007022 26 O 0.000451 8.065821 0.243065 -0.051964 27 H -0.000102 0.243065 0.447710 -0.004904 28 H 0.007022 -0.051964 -0.004904 0.609457 Mulliken charges: 1 1 C -0.111002 2 C 0.110842 3 C 1.009194 4 C -0.665241 5 C -0.392713 6 C -0.060498 7 C -0.251969 8 C 0.108169 9 H 0.129688 10 H 0.115787 11 H 0.118475 12 H 0.116770 13 H 0.138374 14 O -0.467813 15 C 0.556236 16 C -0.472389 17 C -0.223617 18 C -0.089648 19 C -0.267705 20 C 0.056165 21 H 0.114270 22 H 0.105760 23 H 0.106537 24 H 0.107067 25 H 0.105117 26 O -0.401149 27 H 0.286334 28 H 0.118958 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007956 2 C 0.110842 3 C 1.009194 4 C -0.526867 5 C -0.275943 6 C 0.057977 7 C -0.136182 8 C 0.237857 14 O -0.467813 15 C 0.556236 16 C -0.367272 17 C -0.116549 18 C 0.016889 19 C -0.161945 20 C 0.170434 26 O -0.114815 Electronic spatial extent (au): = 4489.1233 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.2619 Y= -2.4852 Z= -0.8910 Tot= 5.0133 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.5691 YY= -94.4757 ZZ= -94.5539 XY= 3.4201 XZ= -3.2663 YZ= 5.9210 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 15.9638 YY= -7.9428 ZZ= -8.0210 XY= 3.4201 XZ= -3.2663 YZ= 5.9210 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -56.2013 YYY= -8.5942 ZZZ= 2.5977 XYY= -30.8767 XXY= 12.8085 XXZ= -7.8213 XZZ= 15.6363 YZZ= 0.8122 YYZ= 0.0596 XYZ= 14.4000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4465.0572 YYYY= -589.6225 ZZZZ= -417.3028 XXXY= 78.2943 XXXZ= -22.1427 YYYX= 4.2467 YYYZ= 4.0908 ZZZX= -25.4774 ZZZY= 12.1479 XXYY= -930.3369 XXZZ= -961.4530 YYZZ= -176.0934 XXYZ= 36.0785 YYXZ= 2.8940 ZZXY= 5.6551 N-N= 9.884822782279D+02 E-N=-3.587451260331D+03 KE= 6.883122246647D+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 -0.001981252 -0.004359336 -0.000057826 2 6 0.002368581 0.001362820 0.003771299 3 6 0.000114473 -0.000900060 0.000968247 4 6 -0.000611291 0.000326098 0.000880398 5 6 -0.001932202 0.000210345 0.000408828 6 6 -0.001661675 -0.000101393 -0.001303497 7 6 -0.000894897 -0.000110848 -0.001151400 8 6 0.001839648 -0.000362100 -0.000980688 9 1 0.002559986 0.000013930 0.000124887 10 1 -0.000001376 -0.000418560 -0.002326654 11 1 -0.002065937 0.000013139 -0.001173731 12 1 -0.002168460 0.000498821 0.001127432 13 1 0.000533567 -0.000092546 0.002567441 14 8 0.002817733 -0.001374190 -0.003600030 15 6 -0.001815030 -0.000175604 -0.000694393 16 6 -0.000007932 0.000817430 0.000241334 17 6 0.000181166 0.001416197 0.000416106 18 6 0.001033063 -0.000013258 0.000483030 19 6 0.000442160 -0.000525245 0.000080056 20 6 0.000026610 -0.002378351 -0.001307053 21 1 -0.001402284 -0.001266321 -0.000630768 22 1 0.001278648 -0.001799257 0.000035011 23 1 0.002130607 0.000308234 0.000866621 24 1 0.000636843 0.002100013 0.000749916 25 1 -0.001564756 0.001814935 -0.000187163 26 8 0.004904865 0.000918078 0.003692570 27 1 -0.002936704 0.000766458 -0.004214482 28 1 -0.001824152 0.003310574 0.001214509 ------------------------------------------------------------------- Cartesian Forces: Max 0.004904865 RMS 0.001686475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004937864 RMS 0.001601501 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 0.00419 0.00650 0.00695 0.01254 Eigenvalues --- 0.01521 0.01613 0.02036 0.02078 0.02112 Eigenvalues --- 0.02113 0.02125 0.02130 0.02134 0.02134 Eigenvalues --- 0.02138 0.02143 0.02146 0.02147 0.02149 Eigenvalues --- 0.02150 0.02156 0.02169 0.05727 0.06301 Eigenvalues --- 0.08205 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18523 0.19875 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.23473 0.23478 Eigenvalues --- 0.24974 0.24996 0.24997 0.25000 0.27527 Eigenvalues --- 0.31476 0.31822 0.33436 0.35023 0.35172 Eigenvalues --- 0.35173 0.35184 0.35204 0.35216 0.35227 Eigenvalues --- 0.35236 0.35384 0.35427 0.40546 0.41405 Eigenvalues --- 0.41861 0.41984 0.42018 0.45137 0.45524 Eigenvalues --- 0.45938 0.46050 0.46248 0.46338 0.46562 Eigenvalues --- 0.46887 0.53192 0.96628 RFO step: Lambda=-1.76575715D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.13802669 RMS(Int)= 0.00328645 Iteration 2 RMS(Cart)= 0.00877141 RMS(Int)= 0.00036470 Iteration 3 RMS(Cart)= 0.00001824 RMS(Int)= 0.00036458 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93185 -0.00071 0.00000 -0.00255 -0.00255 2.92930 R2 2.85113 -0.00091 0.00000 -0.00286 -0.00286 2.84826 R3 2.70819 0.00239 0.00000 0.00587 0.00587 2.71406 R4 2.08292 -0.00394 0.00000 -0.01173 -0.01173 2.07119 R5 2.84471 -0.00420 0.00000 -0.01312 -0.01312 2.83159 R6 2.30020 -0.00435 0.00000 -0.00449 -0.00449 2.29571 R7 2.65637 -0.00425 0.00000 -0.00942 -0.00941 2.64696 R8 2.65451 -0.00281 0.00000 -0.00613 -0.00613 2.64838 R9 2.63732 -0.00494 0.00000 -0.01067 -0.01067 2.62665 R10 2.05308 -0.00249 0.00000 -0.00702 -0.00702 2.04605 R11 2.63677 -0.00407 0.00000 -0.00885 -0.00885 2.62791 R12 2.05293 -0.00249 0.00000 -0.00703 -0.00703 2.04590 R13 2.64319 -0.00390 0.00000 -0.00852 -0.00852 2.63467 R14 2.05345 -0.00238 0.00000 -0.00671 -0.00671 2.04674 R15 2.62818 -0.00482 0.00000 -0.01012 -0.01013 2.61806 R16 2.05326 -0.00237 0.00000 -0.00668 -0.00668 2.04658 R17 2.05055 -0.00217 0.00000 -0.00611 -0.00611 2.04445 R18 2.64121 -0.00358 0.00000 -0.00774 -0.00774 2.63348 R19 2.64455 -0.00291 0.00000 -0.00630 -0.00630 2.63825 R20 2.63766 -0.00317 0.00000 -0.00682 -0.00682 2.63084 R21 2.05638 -0.00240 0.00000 -0.00682 -0.00682 2.04956 R22 2.63624 -0.00368 0.00000 -0.00794 -0.00794 2.62831 R23 2.05378 -0.00232 0.00000 -0.00656 -0.00656 2.04722 R24 2.64032 -0.00376 0.00000 -0.00815 -0.00815 2.63217 R25 2.05395 -0.00232 0.00000 -0.00656 -0.00656 2.04739 R26 2.63358 -0.00323 0.00000 -0.00688 -0.00688 2.62670 R27 2.05396 -0.00220 0.00000 -0.00623 -0.00623 2.04773 R28 2.04988 -0.00177 0.00000 -0.00497 -0.00497 2.04491 R29 1.83475 -0.00454 0.00000 -0.00850 -0.00850 1.82624 A1 1.96936 0.00007 0.00000 0.00287 0.00284 1.97220 A2 1.88902 0.00118 0.00000 0.01023 0.01021 1.89922 A3 1.88728 -0.00034 0.00000 -0.00373 -0.00371 1.88356 A4 1.90077 -0.00041 0.00000 0.00098 0.00093 1.90170 A5 1.89079 -0.00015 0.00000 -0.00563 -0.00564 1.88515 A6 1.92681 -0.00037 0.00000 -0.00497 -0.00496 1.92185 A7 2.04897 0.00080 0.00000 0.00500 0.00255 2.05152 A8 2.12690 -0.00222 0.00000 -0.00703 -0.00945 2.11745 A9 2.10625 0.00145 0.00000 0.00763 0.00514 2.11139 A10 2.15258 -0.00216 0.00000 -0.00873 -0.00873 2.14385 A11 2.05458 0.00191 0.00000 0.00742 0.00742 2.06200 A12 2.07592 0.00025 0.00000 0.00129 0.00129 2.07721 A13 2.10170 -0.00026 0.00000 -0.00121 -0.00122 2.10048 A14 2.10675 0.00078 0.00000 0.00454 0.00452 2.11127 A15 2.07466 -0.00052 0.00000 -0.00347 -0.00349 2.07117 A16 2.09516 0.00015 0.00000 0.00034 0.00035 2.09551 A17 2.09030 -0.00015 0.00000 -0.00064 -0.00065 2.08965 A18 2.09771 0.00000 0.00000 0.00030 0.00030 2.09801 A19 2.09371 0.00039 0.00000 0.00147 0.00147 2.09518 A20 2.09413 -0.00017 0.00000 -0.00056 -0.00056 2.09358 A21 2.09534 -0.00022 0.00000 -0.00091 -0.00091 2.09443 A22 2.09544 -0.00029 0.00000 -0.00126 -0.00126 2.09417 A23 2.09482 0.00014 0.00000 0.00059 0.00059 2.09541 A24 2.09293 0.00015 0.00000 0.00068 0.00068 2.09360 A25 2.10443 -0.00023 0.00000 -0.00064 -0.00065 2.10378 A26 2.06154 0.00149 0.00000 0.00884 0.00883 2.07037 A27 2.11722 -0.00126 0.00000 -0.00818 -0.00819 2.10902 A28 2.09507 -0.00116 0.00000 -0.00463 -0.00463 2.09044 A29 2.10705 0.00171 0.00000 0.00679 0.00679 2.11384 A30 2.08093 -0.00055 0.00000 -0.00210 -0.00210 2.07883 A31 2.10486 0.00004 0.00000 0.00016 0.00016 2.10502 A32 2.08858 0.00011 0.00000 0.00073 0.00073 2.08930 A33 2.08974 -0.00015 0.00000 -0.00089 -0.00089 2.08886 A34 2.09291 0.00034 0.00000 0.00138 0.00138 2.09429 A35 2.09171 -0.00012 0.00000 -0.00036 -0.00035 2.09135 A36 2.09853 -0.00023 0.00000 -0.00102 -0.00102 2.09751 A37 2.08971 -0.00012 0.00000 -0.00074 -0.00074 2.08897 A38 2.09672 0.00011 0.00000 0.00068 0.00068 2.09740 A39 2.09675 0.00001 0.00000 0.00005 0.00005 2.09680 A40 2.09913 -0.00013 0.00000 -0.00065 -0.00065 2.09849 A41 2.09456 -0.00006 0.00000 -0.00047 -0.00047 2.09410 A42 2.08948 0.00019 0.00000 0.00111 0.00111 2.09060 A43 2.09879 0.00041 0.00000 0.00195 0.00195 2.10073 A44 2.08061 0.00071 0.00000 0.00474 0.00474 2.08534 A45 2.10371 -0.00113 0.00000 -0.00662 -0.00663 2.09708 A46 1.89159 0.00439 0.00000 0.02712 0.02712 1.91871 D1 3.03048 -0.00100 0.00000 -0.15828 -0.15803 2.87245 D2 -0.16032 -0.00018 0.00000 -0.02853 -0.02881 -0.18913 D3 -1.14803 -0.00066 0.00000 -0.14824 -0.14796 -1.29599 D4 1.94436 0.00015 0.00000 -0.01849 -0.01873 1.92562 D5 0.93947 -0.00063 0.00000 -0.15051 -0.15025 0.78922 D6 -2.25132 0.00018 0.00000 -0.02076 -0.02103 -2.27235 D7 -1.74827 0.00064 0.00000 0.01632 0.01632 -1.73195 D8 1.37587 0.00070 0.00000 0.02037 0.02037 1.39625 D9 2.43697 -0.00062 0.00000 0.00092 0.00092 2.43789 D10 -0.72207 -0.00055 0.00000 0.00497 0.00497 -0.71710 D11 0.34071 0.00016 0.00000 0.00965 0.00965 0.35036 D12 -2.81833 0.00022 0.00000 0.01370 0.01370 -2.80463 D13 0.78410 0.00031 0.00000 0.02932 0.02930 0.81340 D14 2.93097 0.00088 0.00000 0.03980 0.03981 2.97078 D15 -1.27836 0.00023 0.00000 0.03056 0.03056 -1.24779 D16 -0.22236 -0.00043 0.00000 -0.02450 -0.02419 -0.24656 D17 2.93461 -0.00040 0.00000 -0.02318 -0.02287 2.91174 D18 2.96782 -0.00112 0.00000 -0.15220 -0.15251 2.81531 D19 -0.15840 -0.00110 0.00000 -0.15087 -0.15118 -0.30958 D20 -3.13047 -0.00001 0.00000 0.00029 0.00028 -3.13019 D21 -0.00257 -0.00027 0.00000 -0.01119 -0.01121 -0.01378 D22 -0.00443 -0.00002 0.00000 -0.00100 -0.00100 -0.00543 D23 3.12347 -0.00028 0.00000 -0.01248 -0.01250 3.11097 D24 3.13344 0.00002 0.00000 0.00151 0.00151 3.13494 D25 -0.00549 -0.00014 0.00000 -0.00568 -0.00571 -0.01120 D26 0.00653 0.00006 0.00000 0.00287 0.00287 0.00940 D27 -3.13240 -0.00009 0.00000 -0.00432 -0.00435 -3.13675 D28 -0.00023 -0.00003 0.00000 -0.00132 -0.00132 -0.00154 D29 3.13643 -0.00004 0.00000 -0.00202 -0.00201 3.13442 D30 -3.12838 0.00021 0.00000 0.00989 0.00986 -3.11852 D31 0.00828 0.00020 0.00000 0.00919 0.00917 0.01744 D32 0.00288 0.00004 0.00000 0.00180 0.00180 0.00469 D33 -3.14126 0.00003 0.00000 0.00119 0.00119 -3.14007 D34 -3.13375 0.00005 0.00000 0.00250 0.00250 -3.13125 D35 0.00529 0.00004 0.00000 0.00189 0.00188 0.00718 D36 -0.00081 0.00000 0.00000 0.00007 0.00006 -0.00075 D37 3.13972 0.00002 0.00000 0.00093 0.00092 3.14064 D38 -3.13985 0.00002 0.00000 0.00068 0.00068 -3.13917 D39 0.00068 0.00003 0.00000 0.00154 0.00153 0.00222 D40 -0.00395 -0.00006 0.00000 -0.00242 -0.00241 -0.00636 D41 3.13489 0.00011 0.00000 0.00503 0.00500 3.13989 D42 3.13871 -0.00007 0.00000 -0.00328 -0.00327 3.13544 D43 -0.00564 0.00009 0.00000 0.00417 0.00414 -0.00150 D44 3.12018 0.00001 0.00000 0.00026 0.00024 3.12042 D45 -0.02403 0.00001 0.00000 0.00053 0.00052 -0.02351 D46 -0.00422 -0.00008 0.00000 -0.00382 -0.00382 -0.00805 D47 3.13476 -0.00008 0.00000 -0.00355 -0.00355 3.13121 D48 -3.12708 0.00003 0.00000 0.00030 0.00030 -3.12679 D49 0.02797 -0.00010 0.00000 -0.00532 -0.00534 0.02263 D50 -0.00280 0.00009 0.00000 0.00429 0.00430 0.00149 D51 -3.13093 -0.00004 0.00000 -0.00133 -0.00134 -3.13227 D52 0.00696 0.00002 0.00000 0.00096 0.00096 0.00792 D53 3.13960 0.00001 0.00000 0.00072 0.00072 3.14033 D54 -3.13202 0.00002 0.00000 0.00068 0.00068 -3.13134 D55 0.00063 0.00001 0.00000 0.00044 0.00044 0.00107 D56 -0.00264 0.00003 0.00000 0.00148 0.00148 -0.00116 D57 3.13513 0.00000 0.00000 -0.00001 -0.00001 3.13513 D58 -3.13525 0.00004 0.00000 0.00171 0.00172 -3.13354 D59 0.00252 0.00001 0.00000 0.00023 0.00023 0.00275 D60 -0.00435 -0.00002 0.00000 -0.00100 -0.00100 -0.00535 D61 3.13956 -0.00001 0.00000 -0.00056 -0.00057 3.13899 D62 3.14106 0.00001 0.00000 0.00048 0.00049 3.14154 D63 0.00178 0.00002 0.00000 0.00092 0.00091 0.00270 D64 0.00710 -0.00004 0.00000 -0.00191 -0.00191 0.00519 D65 3.13505 0.00010 0.00000 0.00388 0.00385 3.13890 D66 -3.13680 -0.00005 0.00000 -0.00234 -0.00234 -3.13914 D67 -0.00885 0.00009 0.00000 0.00344 0.00342 -0.00543 Item Value Threshold Converged? Maximum Force 0.004938 0.000450 NO RMS Force 0.001602 0.000300 NO Maximum Displacement 0.562263 0.001800 NO RMS Displacement 0.139673 0.001200 NO Predicted change in Energy=-9.953334D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006103 0.171018 0.010303 2 6 0 -0.001604 0.172654 1.560412 3 6 0 1.323585 0.053658 2.249587 4 6 0 2.492061 -0.341367 1.585802 5 6 0 3.691978 -0.447586 2.279286 6 6 0 3.738655 -0.159580 3.638968 7 6 0 2.580569 0.230825 4.309966 8 6 0 1.382547 0.332832 3.621693 9 1 0 0.475338 0.632997 4.128967 10 1 0 2.616491 0.454317 5.369048 11 1 0 4.674908 -0.241579 4.177282 12 1 0 4.587674 -0.760230 1.757657 13 1 0 2.476881 -0.591902 0.532573 14 8 0 -1.037510 0.183925 2.194920 15 6 0 -1.373090 -0.076503 -0.574372 16 6 0 -1.714130 -1.351729 -1.021077 17 6 0 -2.980415 -1.605641 -1.540901 18 6 0 -3.915364 -0.579511 -1.626707 19 6 0 -3.578295 0.699266 -1.189394 20 6 0 -2.316113 0.949102 -0.663514 21 1 0 -2.054780 1.943627 -0.326458 22 1 0 -4.302218 1.502805 -1.256281 23 1 0 -4.899644 -0.772506 -2.036301 24 1 0 -3.231608 -2.601488 -1.885601 25 1 0 -0.985778 -2.153423 -0.965344 26 8 0 0.477860 1.440404 -0.455700 27 1 0 1.279116 1.684634 0.026255 28 1 0 0.657807 -0.632747 -0.328017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550117 0.000000 3 C 2.606960 1.498415 0.000000 4 C 2.997593 2.546218 1.400711 0.000000 5 C 4.382553 3.813663 2.421036 1.389966 0.000000 6 C 5.224913 4.291889 2.794354 2.408844 1.390633 7 C 5.018123 3.772406 2.420033 2.785015 2.412288 8 C 3.872554 2.488054 1.401460 2.414626 2.782908 9 H 4.172362 2.652709 2.141781 3.388841 3.864680 10 H 5.972806 4.630277 3.400466 3.868016 3.393631 11 H 6.280591 5.374883 3.877440 3.389771 2.147319 12 H 5.002325 4.687286 3.399807 2.143962 1.082642 13 H 2.649533 2.789962 2.166790 1.082724 2.132674 14 O 2.415889 1.214837 2.365318 3.620059 4.772210 15 C 1.507237 2.549579 3.906883 4.435752 5.825460 16 C 2.509952 3.452618 4.679751 5.050613 6.398116 17 C 3.795955 4.653363 5.970384 6.428270 7.775329 18 C 4.304116 5.103038 6.547758 7.171612 8.552534 19 C 3.805111 4.542188 6.022610 6.755283 8.136577 20 C 2.528949 3.302373 4.747144 5.462899 6.834323 21 H 2.729949 3.303355 4.649875 5.436147 6.747817 22 H 4.672739 5.310212 6.785337 7.592143 8.956084 23 H 5.387538 6.149835 7.601313 8.242744 9.620075 24 H 4.656729 5.477572 6.700699 7.065350 8.361915 25 H 2.704566 3.571928 4.532123 4.678382 5.942972 26 O 1.436217 2.429359 3.155455 3.376306 4.623334 27 H 1.985718 2.505986 2.757765 2.829859 3.929938 28 H 1.096027 2.156306 2.749264 2.666851 4.004811 6 7 8 9 10 6 C 0.000000 7 C 1.394209 0.000000 8 C 2.407075 1.385417 0.000000 9 H 3.393747 2.150930 1.081876 0.000000 10 H 2.151581 1.083002 2.142574 2.480779 0.000000 11 H 1.083086 2.151053 3.387959 4.289943 2.478238 12 H 2.149638 3.394841 3.865521 4.947272 4.289853 13 H 3.380631 3.867342 3.405197 4.294253 4.950309 14 O 5.001502 4.191195 2.813278 2.496180 4.847672 15 C 6.624882 6.291472 5.036671 5.103084 7.177936 16 C 7.271183 7.026304 5.829449 5.937665 7.927785 17 C 8.606278 8.278272 7.031749 7.007220 9.127769 18 C 9.299875 8.837300 7.513051 7.340042 9.626760 19 C 8.808431 8.270067 6.920317 6.687398 9.024884 20 C 7.510042 7.016332 5.694109 5.555177 7.808149 21 H 7.328845 6.776177 5.477023 5.288673 7.515158 22 H 9.559426 8.942807 7.581559 7.251380 9.636537 23 H 10.353964 9.860800 8.526465 8.299181 10.622456 24 H 9.223250 8.954801 7.760860 7.770352 9.806536 25 H 6.891688 6.799439 5.729864 5.987570 7.739585 26 O 5.473485 5.347527 4.320916 4.655222 6.282818 27 H 4.743643 4.707178 3.842557 4.310945 5.643376 28 H 5.045045 5.094473 4.130109 4.636821 6.121658 11 12 13 14 15 11 H 0.000000 12 H 2.476125 0.000000 13 H 4.270592 2.446347 0.000000 14 O 6.061562 5.720605 3.964373 0.000000 15 C 7.693097 6.437122 4.038964 2.801681 0.000000 16 C 8.311148 6.912595 4.533843 3.627490 1.393576 17 C 9.652059 8.298865 5.925287 4.575345 2.419904 18 C 10.372717 9.153591 6.747106 4.844555 2.797067 19 C 9.889477 8.803311 6.426308 4.263185 2.417230 20 C 8.586349 7.513065 5.174756 3.223502 1.396103 21 H 8.387342 7.468371 5.263344 3.238632 2.146413 22 H 10.637447 9.655844 7.317375 4.930371 3.396912 23 H 11.426397 10.217802 7.813120 5.808104 3.880496 24 H 10.239176 8.820699 6.517119 5.405853 3.398376 25 H 7.883217 6.357600 4.083149 3.931048 2.148596 26 O 6.473701 5.160650 3.017124 3.301648 2.396060 27 H 5.698484 4.463369 2.621757 3.510270 3.239838 28 H 6.048788 4.450858 2.012787 3.147422 2.120056 16 17 18 19 20 16 C 0.000000 17 C 1.392180 0.000000 18 C 2.410091 1.390840 0.000000 19 C 2.776693 2.406993 1.392885 0.000000 20 C 2.405006 2.781693 2.412882 1.389990 0.000000 21 H 3.384953 3.863803 3.393913 2.148067 1.082119 22 H 3.860296 3.389780 2.150095 1.083611 2.145361 23 H 3.393181 2.150111 1.083431 2.151588 3.394572 24 H 2.147566 1.083341 2.150103 3.391147 3.865012 25 H 1.084581 2.147069 3.390734 3.861241 3.389181 26 O 3.594506 4.734523 4.975111 4.188077 2.844441 27 H 4.390435 5.605844 5.902648 5.103253 3.733960 28 H 2.573588 3.956547 4.754295 4.523361 3.385114 21 22 23 24 25 21 H 0.000000 22 H 2.471816 0.000000 23 H 4.288846 2.478385 0.000000 24 H 4.947113 4.288062 2.479966 0.000000 25 H 4.282144 4.944838 4.286284 2.468074 0.000000 26 O 2.585382 4.847058 6.026012 5.669362 3.913766 27 H 3.362491 5.729682 6.961950 6.509429 4.565489 28 H 3.741100 5.479426 5.815757 4.629207 2.328092 26 27 28 26 O 0.000000 27 H 0.966406 0.000000 28 H 2.084859 2.425239 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 0.479254 -0.609828 0.440788 2 6 0 -0.469117 0.521248 -0.032627 3 6 0 -1.934054 0.213834 -0.101213 4 6 0 -2.439831 -1.091026 -0.041863 5 6 0 -3.808677 -1.318058 -0.123861 6 6 0 -4.685249 -0.247590 -0.263777 7 6 0 -4.191921 1.054857 -0.327658 8 6 0 -2.827594 1.283083 -0.250823 9 1 0 -2.429727 2.287916 -0.300510 10 1 0 -4.874324 1.888615 -0.437508 11 1 0 -5.751646 -0.426456 -0.326082 12 1 0 -4.188203 -2.331199 -0.083608 13 1 0 -1.776395 -1.942264 0.044954 14 8 0 -0.035924 1.589752 -0.415344 15 6 0 1.927501 -0.333677 0.127607 16 6 0 2.518193 -0.921341 -0.989437 17 6 0 3.847412 -0.658474 -1.309188 18 6 0 4.601176 0.190143 -0.505369 19 6 0 4.019220 0.774522 0.617108 20 6 0 2.689712 0.516994 0.930414 21 1 0 2.239616 0.969716 1.804163 22 1 0 4.602784 1.434515 1.248040 23 1 0 5.637585 0.391994 -0.748138 24 1 0 4.294188 -1.123139 -2.179881 25 1 0 1.937849 -1.591392 -1.614377 26 8 0 0.331872 -0.774304 1.859924 27 1 0 -0.605644 -0.798705 2.093179 28 1 0 0.190184 -1.531303 -0.077475 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6046890 0.2530180 0.2465476 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 989.6748578063 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= 1.26D-06 NBF= 504 NBsUse= 503 1.00D-06 EigRej= 7.65D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-13362/630951/Gau-8227.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.996800 0.079822 -0.004351 -0.000382 Ang= 9.17 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14758572. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 491. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 2076 457. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 716. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 1980 349. Error on total polarization charges = 0.01830 SCF Done: E(RB3LYP) = -691.366562774 A.U. after 14 cycles NFock= 14 Conv=0.87D-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 -0.000507557 0.002459517 0.000186534 2 6 0.001868349 -0.014692545 -0.000745370 3 6 -0.001070492 0.004116553 -0.000403197 4 6 -0.000132152 0.000524721 -0.001041754 5 6 0.000076533 -0.000458239 0.000395365 6 6 0.000477756 -0.000085175 0.000012694 7 6 -0.000142212 -0.000044208 0.000558533 8 6 -0.000246246 0.000431430 -0.000642640 9 1 0.000014255 0.000189077 0.000421121 10 1 0.000028507 0.000038576 0.000074348 11 1 0.000140195 0.000065428 0.000086540 12 1 0.000119741 -0.000108484 -0.000014030 13 1 0.000394052 0.000733486 0.000613580 14 8 -0.000645722 0.005211342 0.000680525 15 6 0.000306231 0.001471048 0.000095407 16 6 0.000249960 -0.000373222 0.000149668 17 6 -0.000042448 -0.000199862 -0.000035019 18 6 -0.000235217 -0.000159494 -0.000161168 19 6 -0.000224895 0.000322465 0.000002593 20 6 0.000411276 -0.000225405 -0.000024317 21 1 -0.000165288 0.000217807 0.000027388 22 1 0.000002074 0.000070548 -0.000023972 23 1 -0.000074366 -0.000038276 -0.000022734 24 1 -0.000003641 -0.000106891 -0.000032070 25 1 0.000022817 -0.000109278 -0.000037000 26 8 0.000092879 0.000754628 0.000107438 27 1 0.000181676 -0.001172645 -0.000317666 28 1 -0.000896063 0.001167099 0.000089203 ------------------------------------------------------------------- Cartesian Forces: Max 0.014692545 RMS 0.001839650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003248849 RMS 0.000762838 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 2 1 DE= 1.63D-04 DEPred=-9.95D-04 R=-1.64D-01 Trust test=-1.64D-01 RLast= 3.56D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00520 0.00651 0.01192 0.01517 Eigenvalues --- 0.01605 0.01828 0.02050 0.02109 0.02112 Eigenvalues --- 0.02125 0.02128 0.02133 0.02133 0.02138 Eigenvalues --- 0.02143 0.02146 0.02146 0.02149 0.02150 Eigenvalues --- 0.02156 0.02168 0.02337 0.05628 0.06214 Eigenvalues --- 0.08199 0.14716 0.15996 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16131 0.18551 0.19962 0.21916 Eigenvalues --- 0.22000 0.22000 0.22010 0.23032 0.23484 Eigenvalues --- 0.23621 0.24954 0.24998 0.25505 0.27494 Eigenvalues --- 0.29399 0.31496 0.32591 0.34350 0.35045 Eigenvalues --- 0.35173 0.35179 0.35193 0.35210 0.35227 Eigenvalues --- 0.35258 0.35378 0.35421 0.40304 0.41373 Eigenvalues --- 0.41792 0.41962 0.41997 0.42663 0.45172 Eigenvalues --- 0.45771 0.45982 0.46253 0.46328 0.46401 Eigenvalues --- 0.46733 0.52802 0.96258 RFO step: Lambda=-1.90278495D-03 EMin= 2.37074303D-03 Quartic linear search produced a step of -0.55061. Iteration 1 RMS(Cart)= 0.10414357 RMS(Int)= 0.00294812 Iteration 2 RMS(Cart)= 0.00876701 RMS(Int)= 0.00113171 Iteration 3 RMS(Cart)= 0.00001745 RMS(Int)= 0.00113168 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00113168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92930 0.00000 0.00140 -0.00451 -0.00311 2.92619 R2 2.84826 -0.00034 0.00158 -0.00556 -0.00398 2.84429 R3 2.71406 -0.00021 -0.00323 0.01018 0.00695 2.72100 R4 2.07119 -0.00142 0.00646 -0.02268 -0.01622 2.05497 R5 2.83159 -0.00071 0.00722 -0.02423 -0.01701 2.81459 R6 2.29571 0.00095 0.00247 -0.00755 -0.00507 2.29064 R7 2.64696 0.00039 0.00518 -0.01631 -0.01112 2.63584 R8 2.64838 0.00046 0.00338 -0.01042 -0.00705 2.64133 R9 2.62665 0.00076 0.00587 -0.01819 -0.01232 2.61434 R10 2.04605 -0.00077 0.00387 -0.01343 -0.00956 2.03649 R11 2.62791 0.00017 0.00488 -0.01554 -0.01067 2.61725 R12 2.04590 0.00014 0.00387 -0.01230 -0.00842 2.03747 R13 2.63467 0.00028 0.00469 -0.01485 -0.01016 2.62451 R14 2.04674 0.00016 0.00370 -0.01170 -0.00800 2.03873 R15 2.61806 0.00044 0.00557 -0.01756 -0.01199 2.60607 R16 2.04658 0.00008 0.00368 -0.01174 -0.00806 2.03851 R17 2.04445 0.00024 0.00336 -0.01052 -0.00716 2.03729 R18 2.63348 0.00052 0.00426 -0.01323 -0.00897 2.62451 R19 2.63825 0.00007 0.00347 -0.01111 -0.00764 2.63061 R20 2.63084 0.00026 0.00376 -0.01187 -0.00811 2.62273 R21 2.04956 0.00010 0.00376 -0.01197 -0.00821 2.04135 R22 2.62831 0.00027 0.00437 -0.01382 -0.00945 2.61886 R23 2.04722 0.00011 0.00361 -0.01148 -0.00787 2.03934 R24 2.63217 0.00045 0.00449 -0.01402 -0.00953 2.62264 R25 2.04739 0.00008 0.00361 -0.01153 -0.00791 2.03947 R26 2.62670 0.00039 0.00379 -0.01184 -0.00805 2.61865 R27 2.04773 0.00005 0.00343 -0.01098 -0.00755 2.04018 R28 2.04491 0.00017 0.00274 -0.00860 -0.00586 2.03905 R29 1.82624 -0.00030 0.00468 -0.01535 -0.01067 1.81557 A1 1.97220 0.00015 -0.00156 0.00596 0.00437 1.97657 A2 1.89922 -0.00009 -0.00562 0.01775 0.01211 1.91133 A3 1.88356 0.00024 0.00205 -0.00524 -0.00317 1.88039 A4 1.90170 0.00016 -0.00051 0.00195 0.00138 1.90308 A5 1.88515 -0.00002 0.00310 -0.00950 -0.00640 1.87876 A6 1.92185 -0.00045 0.00273 -0.01181 -0.00907 1.91277 A7 2.05152 0.00247 -0.00140 0.01390 0.00490 2.05641 A8 2.11745 -0.00107 0.00520 -0.01379 -0.01603 2.10142 A9 2.11139 -0.00106 -0.00283 0.01236 0.00167 2.11306 A10 2.14385 0.00143 0.00481 -0.01288 -0.00807 2.13578 A11 2.06200 -0.00105 -0.00409 0.01128 0.00720 2.06920 A12 2.07721 -0.00038 -0.00071 0.00164 0.00093 2.07814 A13 2.10048 -0.00004 0.00067 -0.00224 -0.00158 2.09890 A14 2.11127 0.00029 -0.00249 0.00872 0.00621 2.11749 A15 2.07117 -0.00024 0.00192 -0.00688 -0.00497 2.06620 A16 2.09551 0.00029 -0.00019 0.00121 0.00102 2.09653 A17 2.08965 -0.00010 0.00036 -0.00131 -0.00095 2.08870 A18 2.09801 -0.00019 -0.00016 0.00011 -0.00006 2.09795 A19 2.09518 -0.00021 -0.00081 0.00215 0.00134 2.09652 A20 2.09358 0.00014 0.00031 -0.00067 -0.00037 2.09321 A21 2.09443 0.00008 0.00050 -0.00147 -0.00097 2.09346 A22 2.09417 -0.00003 0.00070 -0.00235 -0.00165 2.09252 A23 2.09541 -0.00000 -0.00032 0.00105 0.00072 2.09613 A24 2.09360 0.00004 -0.00037 0.00130 0.00093 2.09453 A25 2.10378 0.00038 0.00036 -0.00041 -0.00006 2.10373 A26 2.07037 0.00020 -0.00486 0.01627 0.01141 2.08178 A27 2.10902 -0.00058 0.00451 -0.01590 -0.01139 2.09764 A28 2.09044 -0.00064 0.00255 -0.00932 -0.00677 2.08366 A29 2.11384 0.00064 -0.00374 0.01314 0.00941 2.12324 A30 2.07883 -0.00000 0.00116 -0.00375 -0.00259 2.07624 A31 2.10502 0.00004 -0.00009 0.00036 0.00027 2.10529 A32 2.08930 0.00005 -0.00040 0.00144 0.00104 2.09034 A33 2.08886 -0.00009 0.00049 -0.00180 -0.00131 2.08755 A34 2.09429 -0.00002 -0.00076 0.00240 0.00164 2.09593 A35 2.09135 -0.00001 0.00020 -0.00067 -0.00048 2.09087 A36 2.09751 0.00003 0.00056 -0.00173 -0.00117 2.09634 A37 2.08897 -0.00004 0.00041 -0.00137 -0.00096 2.08801 A38 2.09740 -0.00000 -0.00037 0.00117 0.00080 2.09820 A39 2.09680 0.00004 -0.00003 0.00019 0.00016 2.09696 A40 2.09849 0.00003 0.00036 -0.00108 -0.00073 2.09776 A41 2.09410 0.00003 0.00026 -0.00074 -0.00049 2.09361 A42 2.09060 -0.00005 -0.00061 0.00183 0.00121 2.09181 A43 2.10073 -0.00001 -0.00107 0.00341 0.00234 2.10307 A44 2.08534 0.00022 -0.00261 0.00894 0.00633 2.09167 A45 2.09708 -0.00021 0.00365 -0.01229 -0.00865 2.08844 A46 1.91871 -0.00150 -0.01493 0.04366 0.02873 1.94743 D1 2.87245 0.00302 0.08701 0.05855 0.14466 3.01711 D2 -0.18913 -0.00166 0.01586 -0.11807 -0.10134 -0.29047 D3 -1.29599 0.00325 0.08147 0.07740 0.15800 -1.13799 D4 1.92562 -0.00143 0.01032 -0.09922 -0.08800 1.83762 D5 0.78922 0.00279 0.08273 0.07026 0.15210 0.94132 D6 -2.27235 -0.00189 0.01158 -0.10636 -0.09390 -2.36625 D7 -1.73195 0.00002 -0.00899 0.03087 0.02188 -1.71007 D8 1.39625 0.00003 -0.01122 0.03763 0.02642 1.42266 D9 2.43789 -0.00007 -0.00051 0.00304 0.00254 2.44043 D10 -0.71710 -0.00006 -0.00274 0.00981 0.00707 -0.71003 D11 0.35036 0.00039 -0.00531 0.02162 0.01630 0.36666 D12 -2.80463 0.00040 -0.00754 0.02838 0.02084 -2.78380 D13 0.81340 0.00041 -0.01613 0.06012 0.04396 0.85736 D14 2.97078 0.00064 -0.02192 0.08007 0.05815 3.02893 D15 -1.24779 0.00044 -0.01683 0.06275 0.04594 -1.20185 D16 -0.24656 -0.00188 0.01332 -0.19409 -0.18152 -0.42808 D17 2.91174 -0.00209 0.01259 -0.19726 -0.18542 2.72632 D18 2.81531 0.00278 0.08397 -0.01938 0.06535 2.88066 D19 -0.30958 0.00257 0.08324 -0.02255 0.06145 -0.24813 D20 -3.13019 0.00024 -0.00016 0.00446 0.00432 -3.12587 D21 -0.01378 0.00024 0.00617 -0.01449 -0.00832 -0.02210 D22 -0.00543 0.00045 0.00055 0.00774 0.00829 0.00285 D23 3.11097 0.00045 0.00688 -0.01120 -0.00435 3.10662 D24 3.13494 -0.00012 -0.00083 0.00023 -0.00058 3.13436 D25 -0.01120 -0.00002 0.00315 -0.00953 -0.00638 -0.01758 D26 0.00940 -0.00035 -0.00158 -0.00266 -0.00425 0.00514 D27 -3.13675 -0.00024 0.00239 -0.01242 -0.01005 3.13639 D28 -0.00154 -0.00028 0.00072 -0.00789 -0.00716 -0.00870 D29 3.13442 -0.00014 0.00110 -0.00627 -0.00515 3.12927 D30 -3.11852 -0.00028 -0.00543 0.01040 0.00495 -3.11357 D31 0.01744 -0.00015 -0.00505 0.01202 0.00696 0.02440 D32 0.00469 0.00000 -0.00099 0.00291 0.00192 0.00660 D33 -3.14007 0.00012 -0.00065 0.00432 0.00367 -3.13640 D34 -3.13125 -0.00013 -0.00138 0.00128 -0.00010 -3.13135 D35 0.00718 -0.00002 -0.00104 0.00270 0.00166 0.00883 D36 -0.00075 0.00010 -0.00003 0.00216 0.00212 0.00138 D37 3.14064 0.00010 -0.00051 0.00376 0.00325 -3.13930 D38 -3.13917 -0.00002 -0.00037 0.00074 0.00037 -3.13880 D39 0.00222 -0.00001 -0.00085 0.00234 0.00149 0.00371 D40 -0.00636 0.00008 0.00133 -0.00223 -0.00090 -0.00726 D41 3.13989 -0.00003 -0.00275 0.00766 0.00489 -3.13841 D42 3.13544 0.00007 0.00180 -0.00383 -0.00203 3.13341 D43 -0.00150 -0.00004 -0.00228 0.00606 0.00376 0.00226 D44 3.12042 0.00002 -0.00013 0.00055 0.00040 3.12082 D45 -0.02351 0.00002 -0.00028 0.00099 0.00070 -0.02282 D46 -0.00805 0.00000 0.00211 -0.00621 -0.00410 -0.01215 D47 3.13121 -0.00000 0.00195 -0.00577 -0.00381 3.12740 D48 -3.12679 -0.00003 -0.00016 -0.00016 -0.00033 -3.12712 D49 0.02263 -0.00001 0.00294 -0.00907 -0.00615 0.01648 D50 0.00149 -0.00003 -0.00237 0.00651 0.00415 0.00564 D51 -3.13227 -0.00001 0.00074 -0.00239 -0.00166 -3.13394 D52 0.00792 0.00002 -0.00053 0.00197 0.00144 0.00936 D53 3.14033 0.00000 -0.00040 0.00127 0.00087 3.14120 D54 -3.13134 0.00002 -0.00037 0.00152 0.00115 -3.13019 D55 0.00107 0.00001 -0.00024 0.00082 0.00058 0.00165 D56 -0.00116 -0.00002 -0.00081 0.00207 0.00126 0.00009 D57 3.13513 -0.00001 0.00000 -0.00025 -0.00024 3.13488 D58 -3.13354 -0.00000 -0.00094 0.00277 0.00182 -3.13171 D59 0.00275 0.00000 -0.00013 0.00045 0.00033 0.00308 D60 -0.00535 -0.00001 0.00055 -0.00175 -0.00121 -0.00656 D61 3.13899 -0.00001 0.00031 -0.00117 -0.00087 3.13812 D62 3.14154 -0.00001 -0.00027 0.00056 0.00029 -3.14135 D63 0.00270 -0.00002 -0.00050 0.00114 0.00063 0.00333 D64 0.00519 0.00003 0.00105 -0.00257 -0.00152 0.00367 D65 3.13890 0.00001 -0.00212 0.00649 0.00435 -3.13993 D66 -3.13914 0.00004 0.00129 -0.00316 -0.00186 -3.14101 D67 -0.00543 0.00002 -0.00189 0.00591 0.00401 -0.00142 Item Value Threshold Converged? Maximum Force 0.003249 0.000450 NO RMS Force 0.000763 0.000300 NO Maximum Displacement 0.413332 0.001800 NO RMS Displacement 0.102952 0.001200 NO Predicted change in Energy=-1.466002D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014693 0.080378 0.030861 2 6 0 0.000731 -0.046072 1.574085 3 6 0 1.323490 -0.043028 2.258670 4 6 0 2.498883 -0.428291 1.614028 5 6 0 3.701641 -0.426492 2.297620 6 6 0 3.746437 -0.031745 3.624405 7 6 0 2.582821 0.356256 4.275794 8 6 0 1.380836 0.346532 3.599790 9 1 0 0.475157 0.649587 4.099963 10 1 0 2.618450 0.665676 5.308586 11 1 0 4.686819 -0.026935 4.153157 12 1 0 4.602647 -0.736982 1.793374 13 1 0 2.491813 -0.765624 0.590547 14 8 0 -1.030906 0.028989 2.206071 15 6 0 -1.383693 -0.104374 -0.566738 16 6 0 -1.737850 -1.341427 -1.089347 17 6 0 -3.001850 -1.547311 -1.624280 18 6 0 -3.921968 -0.511357 -1.651402 19 6 0 -3.571883 0.730940 -1.141260 20 6 0 -2.311984 0.932425 -0.600606 21 1 0 -2.049448 1.901362 -0.204988 22 1 0 -4.283538 1.542517 -1.162688 23 1 0 -4.903338 -0.667396 -2.072507 24 1 0 -3.262772 -2.513867 -2.027152 25 1 0 -1.023124 -2.151375 -1.081769 26 8 0 0.494031 1.372173 -0.350918 27 1 0 1.323523 1.570160 0.091578 28 1 0 0.628589 -0.698445 -0.371821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548473 0.000000 3 C 2.601749 1.489416 0.000000 4 C 3.013838 2.527538 1.394825 0.000000 5 C 4.382493 3.790113 2.409183 1.383448 0.000000 6 C 5.203098 4.270168 2.781372 2.399011 1.384988 7 C 4.984239 3.758761 2.411251 2.776248 2.403669 8 C 3.841301 2.482400 1.397730 2.406996 2.771164 9 H 4.137818 2.662533 2.142369 3.381887 3.849232 10 H 5.927090 4.615792 3.388387 3.854972 3.381131 11 H 6.253723 5.348962 3.860223 3.375697 2.138513 12 H 5.009427 4.658657 3.383924 2.133842 1.078184 13 H 2.703985 2.773191 2.160962 1.077663 2.119621 14 O 2.401430 1.212153 2.356085 3.608189 4.755297 15 C 1.505131 2.550127 3.913506 4.464869 5.845419 16 C 2.499133 3.434309 4.718778 5.108029 6.472768 17 C 3.783116 4.636674 6.004060 6.480502 7.846931 18 C 4.294992 5.099787 6.559179 7.203975 8.586116 19 C 3.801408 4.554165 6.010261 6.766803 8.128327 20 C 2.530274 3.321955 4.726906 5.468143 6.812493 21 H 2.740773 3.340783 4.607274 5.424335 6.690065 22 H 4.667489 5.326209 6.757101 7.589168 8.922657 23 H 5.374215 6.142766 7.610672 8.272883 9.654104 24 H 4.638485 5.450630 6.745896 7.127726 8.459541 25 H 2.689907 3.540359 4.594590 4.758243 6.059612 26 O 1.439892 2.441393 3.082328 3.334983 4.531965 27 H 2.003486 2.561213 2.701604 2.773649 3.809027 28 H 1.087442 2.146240 2.798561 2.741273 4.079648 6 7 8 9 10 6 C 0.000000 7 C 1.388832 0.000000 8 C 2.395781 1.379073 0.000000 9 H 3.375151 2.135230 1.078087 0.000000 10 H 2.143645 1.078735 2.133898 2.460637 0.000000 11 H 1.078851 2.142121 3.372716 4.265983 2.468374 12 H 2.140825 3.381904 3.849313 4.927383 4.273312 13 H 3.364068 3.853303 3.395100 4.287858 4.931992 14 O 4.983811 4.177305 2.803532 2.498038 4.832057 15 C 6.624891 6.276585 5.020547 5.079554 7.150493 16 C 7.349295 7.094721 5.879066 5.982514 7.996209 17 C 8.682454 8.344039 7.077110 7.048609 9.195092 18 C 9.320333 8.842889 7.512039 7.332169 9.623092 19 C 8.766474 8.207633 6.866932 6.622353 8.940078 20 C 7.448813 6.933279 5.623479 5.472065 7.700577 21 H 7.210647 6.627418 5.353567 5.145208 7.329099 22 H 9.480246 8.839185 7.496447 7.151083 9.501772 23 H 10.376776 9.868707 8.526070 8.292288 10.622378 24 H 9.339702 9.062874 7.836291 7.843538 9.925286 25 H 7.027775 6.927809 5.825424 6.077876 7.876133 26 O 5.324689 5.177025 4.176895 4.509193 6.086236 27 H 4.573563 4.535092 3.715926 4.199325 5.450881 28 H 5.112269 5.150897 4.175111 4.673070 6.171499 11 12 13 14 15 11 H 0.000000 12 H 2.465731 0.000000 13 H 4.249224 2.429658 0.000000 14 O 6.040418 5.700347 3.956119 0.000000 15 C 7.689897 6.465802 4.098305 2.798341 0.000000 16 C 8.395720 6.991234 4.587335 3.638350 1.388830 17 C 9.736835 8.376477 5.974682 4.587039 2.412238 18 C 10.394171 9.197090 6.799086 4.850805 2.790156 19 C 9.839278 8.808509 6.481301 4.260742 2.411639 20 C 8.514803 7.505344 5.232464 3.214777 1.392058 21 H 8.251609 7.429986 5.326231 3.218138 2.144078 22 H 10.544605 9.638398 7.369310 4.921272 3.387700 23 H 11.451646 10.262244 7.860647 5.812651 3.869398 24 H 10.371935 8.922923 6.559264 5.419180 3.386651 25 H 8.032506 6.474277 4.131795 3.945116 2.141374 26 O 6.310599 5.091881 3.073705 3.266155 2.398462 27 H 5.509891 4.355649 2.658901 3.519890 3.250609 28 H 6.115193 4.525781 2.098158 3.150970 2.107176 16 17 18 19 20 16 C 0.000000 17 C 1.387889 0.000000 18 C 2.403184 1.385840 0.000000 19 C 2.767865 2.397639 1.387842 0.000000 20 C 2.395601 2.770002 2.404314 1.385730 0.000000 21 H 3.375628 3.849000 3.379298 2.136422 1.079016 22 H 3.847472 3.376807 2.141955 1.079615 2.138965 23 H 3.382490 2.142619 1.079243 2.143674 3.382460 24 H 2.139972 1.079175 2.141442 3.377740 3.849151 25 H 1.080235 2.138824 3.378970 3.848046 3.376760 26 O 3.590292 4.729273 4.973931 4.191358 2.851218 27 H 4.386790 5.601039 5.906425 5.117536 3.755361 28 H 2.555055 3.933105 4.730740 4.503237 3.370320 21 22 23 24 25 21 H 0.000000 22 H 2.457055 0.000000 23 H 4.269758 2.468935 0.000000 24 H 4.928152 4.271243 2.470419 0.000000 25 H 4.271623 4.927645 4.270811 2.457880 0.000000 26 O 2.602043 4.849037 6.021238 5.659032 3.905291 27 H 3.402143 5.745701 6.961589 6.496337 4.553385 28 H 3.736136 5.456773 5.787531 4.602018 2.311533 26 27 28 26 O 0.000000 27 H 0.960758 0.000000 28 H 2.075091 2.417486 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 0.477858 -0.600825 0.399496 2 6 0 -0.467321 0.441442 -0.247097 3 6 0 -1.932269 0.177476 -0.196015 4 6 0 -2.455264 -1.109518 -0.070874 5 6 0 -3.824432 -1.306276 -0.046475 6 6 0 -4.683873 -0.223895 -0.135938 7 6 0 -4.174433 1.062315 -0.258375 8 6 0 -2.810150 1.260836 -0.292470 9 1 0 -2.409533 2.257491 -0.384434 10 1 0 -4.844131 1.905294 -0.325895 11 1 0 -5.751033 -0.380433 -0.111775 12 1 0 -4.218545 -2.306192 0.039102 13 1 0 -1.812657 -1.973457 -0.025900 14 8 0 -0.037133 1.511567 -0.620039 15 6 0 1.934440 -0.322082 0.142417 16 6 0 2.586600 -0.995382 -0.882377 17 6 0 3.922760 -0.740319 -1.157796 18 6 0 4.623697 0.185273 -0.401145 19 6 0 3.982119 0.854117 0.631875 20 6 0 2.645922 0.603694 0.900413 21 1 0 2.155234 1.129736 1.704641 22 1 0 4.524077 1.573874 1.226685 23 1 0 5.664444 0.380718 -0.609501 24 1 0 4.416475 -1.271497 -1.956991 25 1 0 2.050559 -1.726124 -1.470240 26 8 0 0.250762 -0.639475 1.820842 27 1 0 -0.684420 -0.716022 2.027316 28 1 0 0.246579 -1.571261 -0.033278 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6656395 0.2534098 0.2459040 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 992.5160227398 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= 1.36D-06 NBF= 504 NBsUse= 503 1.00D-06 EigRej= 7.92D-07 NBFU= 503 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/630951/Gau-8227.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.993989 0.109470 -0.001071 -0.000271 Ang= 12.57 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999528 0.030538 0.003216 -0.000373 Ang= 3.52 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= 14945472. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 180. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 1784 180. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 2230. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 2231 345. Error on total polarization charges = 0.01836 SCF Done: E(RB3LYP) = -691.365884793 A.U. after 13 cycles NFock= 13 Conv=0.55D-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 0.003674950 -0.001835141 -0.001609536 2 6 0.000692694 0.018145513 -0.002900395 3 6 -0.002127034 -0.004164691 -0.001438399 4 6 -0.000201871 -0.001596789 -0.001728928 5 6 0.003231861 -0.000335003 -0.000399342 6 6 0.003000144 -0.000038182 0.001616154 7 6 0.001207547 0.000658504 0.001979742 8 6 -0.003294116 0.000633651 0.000118366 9 1 -0.003038391 0.000364172 0.000498433 10 1 0.000076808 0.000954334 0.002900785 11 1 0.002811319 -0.000033983 0.001555059 12 1 0.002902997 -0.000932913 -0.001382303 13 1 -0.001069396 -0.000278541 -0.003318338 14 8 -0.005900236 -0.005619488 0.004670107 15 6 0.002586692 0.002416025 0.001223122 16 6 0.000413763 -0.001649879 -0.000046797 17 6 -0.000246064 -0.002106022 -0.000663896 18 6 -0.001799674 -0.000276732 -0.000925584 19 6 -0.000992143 0.001134474 -0.000044911 20 6 0.000880346 0.002289825 0.001547329 21 1 0.001261928 0.001999514 0.000906599 22 1 -0.001688540 0.002292422 0.000011234 23 1 -0.002752087 -0.000546423 -0.001177774 24 1 -0.000656129 -0.002805208 -0.001118207 25 1 0.002071536 -0.002341277 0.000042871 26 8 -0.008580102 -0.000935555 -0.001004066 27 1 0.004427214 -0.002673319 0.003563434 28 1 0.003105985 -0.002719290 -0.002874758 ------------------------------------------------------------------- Cartesian Forces: Max 0.018145513 RMS 0.003061903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007448726 RMS 0.002292464 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 Iteration 1 RMS(Cart)= 0.10176509 RMS(Int)= 0.00264168 Iteration 2 RMS(Cart)= 0.00868899 RMS(Int)= 0.00000855 Iteration 3 RMS(Cart)= 0.00001828 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Update second derivatives using D2CorX and points 3 2 1 DE= 1.63D-04 DEPred=-1.47D-03 R=-1.11D-01 Trust test=-1.11D-01 RLast= 3.56D-01 DXMaxT set to 7.50D-02 ITU= -1 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.55061. Iteration 1 RMS(Cart)= 0.07727302 RMS(Int)= 0.00120972 Iteration 2 RMS(Cart)= 0.00259984 RMS(Int)= 0.00066541 Iteration 3 RMS(Cart)= 0.00000160 RMS(Int)= 0.00066541 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92930 0.00000 0.00140 0.00000 -0.00170 2.92759 R2 2.84826 -0.00034 0.00158 0.00000 -0.00240 2.84586 R3 2.71406 -0.00021 -0.00323 0.00000 0.00371 2.71777 R4 2.07119 -0.00142 0.00646 0.00000 -0.00977 2.06142 R5 2.83159 -0.00071 0.00722 0.00000 -0.00978 2.82181 R6 2.29571 0.00095 0.00247 0.00000 -0.00260 2.29311 R7 2.64696 0.00039 0.00518 0.00000 -0.00594 2.64102 R8 2.64838 0.00046 0.00338 0.00000 -0.00367 2.64470 R9 2.62665 0.00076 0.00587 0.00000 -0.00644 2.62021 R10 2.04605 -0.00077 0.00387 0.00000 -0.00570 2.04036 R11 2.62791 0.00017 0.00488 0.00000 -0.00579 2.62212 R12 2.04590 0.00014 0.00387 0.00000 -0.00455 2.04135 R13 2.63467 0.00028 0.00469 0.00000 -0.00547 2.62921 R14 2.04674 0.00016 0.00370 0.00000 -0.00431 2.04243 R15 2.61806 0.00044 0.00557 0.00000 -0.00641 2.61165 R16 2.04658 0.00008 0.00368 0.00000 -0.00438 2.04219 R17 2.04445 0.00024 0.00336 0.00000 -0.00380 2.04065 R18 2.63348 0.00052 0.00426 0.00000 -0.00471 2.62877 R19 2.63825 0.00007 0.00347 0.00000 -0.00418 2.63407 R20 2.63084 0.00026 0.00376 0.00000 -0.00435 2.62649 R21 2.04956 0.00010 0.00376 0.00000 -0.00446 2.04510 R22 2.62831 0.00027 0.00437 0.00000 -0.00508 2.62323 R23 2.04722 0.00011 0.00361 0.00000 -0.00426 2.04296 R24 2.63217 0.00045 0.00449 0.00000 -0.00504 2.62713 R25 2.04739 0.00008 0.00361 0.00000 -0.00430 2.04309 R26 2.62670 0.00039 0.00379 0.00000 -0.00426 2.62244 R27 2.04773 0.00005 0.00343 0.00000 -0.00412 2.04361 R28 2.04491 0.00017 0.00274 0.00000 -0.00313 2.04178 R29 1.82624 -0.00030 0.00468 0.00000 -0.00599 1.82025 A1 1.97220 0.00015 -0.00156 0.00000 0.00286 1.97506 A2 1.89922 -0.00009 -0.00562 0.00000 0.00652 1.90574 A3 1.88356 0.00024 0.00205 0.00000 -0.00116 1.88241 A4 1.90170 0.00016 -0.00051 0.00000 0.00095 1.90265 A5 1.88515 -0.00002 0.00310 0.00000 -0.00329 1.88187 A6 1.92185 -0.00045 0.00273 0.00000 -0.00635 1.91550 A7 2.05152 0.00247 -0.00140 0.00000 -0.00103 2.05049 A8 2.11745 -0.00107 0.00520 0.00000 -0.01541 2.10204 A9 2.11139 -0.00106 -0.00283 0.00000 -0.00574 2.10565 A10 2.14385 0.00143 0.00481 0.00000 -0.00326 2.14059 A11 2.06200 -0.00105 -0.00409 0.00000 0.00311 2.06512 A12 2.07721 -0.00038 -0.00071 0.00000 0.00020 2.07742 A13 2.10048 -0.00004 0.00067 0.00000 -0.00089 2.09958 A14 2.11127 0.00029 -0.00249 0.00000 0.00376 2.11503 A15 2.07117 -0.00024 0.00192 0.00000 -0.00301 2.06815 A16 2.09551 0.00029 -0.00019 0.00000 0.00082 2.09633 A17 2.08965 -0.00010 0.00036 0.00000 -0.00059 2.08906 A18 2.09801 -0.00019 -0.00016 0.00000 -0.00022 2.09779 A19 2.09518 -0.00021 -0.00081 0.00000 0.00053 2.09571 A20 2.09358 0.00014 0.00031 0.00000 -0.00006 2.09352 A21 2.09443 0.00008 0.00050 0.00000 -0.00047 2.09396 A22 2.09417 -0.00003 0.00070 0.00000 -0.00096 2.09322 A23 2.09541 -0.00000 -0.00032 0.00000 0.00040 2.09581 A24 2.09360 0.00004 -0.00037 0.00000 0.00056 2.09416 A25 2.10378 0.00038 0.00036 0.00000 0.00030 2.10409 A26 2.07037 0.00020 -0.00486 0.00000 0.00656 2.07693 A27 2.10902 -0.00058 0.00451 0.00000 -0.00687 2.10216 A28 2.09044 -0.00064 0.00255 0.00000 -0.00422 2.08622 A29 2.11384 0.00064 -0.00374 0.00000 0.00567 2.11951 A30 2.07883 -0.00000 0.00116 0.00000 -0.00143 2.07740 A31 2.10502 0.00004 -0.00009 0.00000 0.00018 2.10520 A32 2.08930 0.00005 -0.00040 0.00000 0.00064 2.08995 A33 2.08886 -0.00009 0.00049 0.00000 -0.00082 2.08803 A34 2.09429 -0.00002 -0.00076 0.00000 0.00089 2.09517 A35 2.09135 -0.00001 0.00020 0.00000 -0.00028 2.09107 A36 2.09751 0.00003 0.00056 0.00000 -0.00060 2.09691 A37 2.08897 -0.00004 0.00041 0.00000 -0.00055 2.08842 A38 2.09740 -0.00000 -0.00037 0.00000 0.00042 2.09782 A39 2.09680 0.00004 -0.00003 0.00000 0.00013 2.09693 A40 2.09849 0.00003 0.00036 0.00000 -0.00037 2.09812 A41 2.09410 0.00003 0.00026 0.00000 -0.00023 2.09387 A42 2.09060 -0.00005 -0.00061 0.00000 0.00060 2.09120 A43 2.10073 -0.00001 -0.00107 0.00000 0.00127 2.10200 A44 2.08534 0.00022 -0.00261 0.00000 0.00373 2.08907 A45 2.09708 -0.00021 0.00365 0.00000 -0.00499 2.09210 A46 1.91871 -0.00150 -0.01493 0.00000 0.01379 1.93250 D1 2.87245 0.00302 0.08701 0.00000 0.23154 3.10398 D2 -0.18913 -0.00166 0.01586 0.00000 -0.08529 -0.27441 D3 -1.29599 0.00325 0.08147 0.00000 0.23927 -1.05672 D4 1.92562 -0.00143 0.01032 0.00000 -0.07755 1.84807 D5 0.78922 0.00279 0.08273 0.00000 0.23467 1.02389 D6 -2.27235 -0.00189 0.01158 0.00000 -0.08215 -2.35451 D7 -1.73195 0.00002 -0.00899 0.00000 0.01290 -1.71905 D8 1.39625 0.00003 -0.01122 0.00000 0.01520 1.41144 D9 2.43789 -0.00007 -0.00051 0.00000 0.00203 2.43992 D10 -0.71710 -0.00006 -0.00274 0.00000 0.00433 -0.71277 D11 0.35036 0.00039 -0.00531 0.00000 0.01100 0.36135 D12 -2.80463 0.00040 -0.00754 0.00000 0.01330 -2.79134 D13 0.81340 0.00041 -0.01613 0.00000 0.02786 0.84126 D14 2.97078 0.00064 -0.02192 0.00000 0.03622 3.00700 D15 -1.24779 0.00044 -0.01683 0.00000 0.02909 -1.21870 D16 -0.24656 -0.00188 0.01332 0.00000 -0.16797 -0.41452 D17 2.91174 -0.00209 0.01259 0.00000 -0.17259 2.73915 D18 2.81531 0.00278 0.08397 0.00000 0.14908 2.96439 D19 -0.30958 0.00257 0.08324 0.00000 0.14446 -0.16513 D20 -3.13019 0.00024 -0.00016 0.00000 0.00416 -3.12602 D21 -0.01378 0.00024 0.00617 0.00000 -0.00211 -0.01589 D22 -0.00543 0.00045 0.00055 0.00000 0.00884 0.00341 D23 3.11097 0.00045 0.00688 0.00000 0.00257 3.11354 D24 3.13494 -0.00012 -0.00083 0.00000 -0.00142 3.13353 D25 -0.01120 -0.00002 0.00315 0.00000 -0.00320 -0.01439 D26 0.00940 -0.00035 -0.00158 0.00000 -0.00583 0.00357 D27 3.14644 -0.00024 0.00239 0.00000 -0.00761 3.13883 D28 -0.00154 -0.00028 0.00072 0.00000 -0.00645 -0.00799 D29 3.13442 -0.00014 0.00110 0.00000 -0.00407 3.13035 D30 -3.11852 -0.00028 -0.00543 0.00000 -0.00044 -3.11896 D31 0.01744 -0.00015 -0.00505 0.00000 0.00194 0.01939 D32 0.00469 0.00000 -0.00099 0.00000 0.00093 0.00561 D33 -3.14007 0.00012 -0.00065 0.00000 0.00302 -3.13705 D34 -3.13125 -0.00013 -0.00138 0.00000 -0.00146 -3.13271 D35 0.00718 -0.00002 -0.00104 0.00000 0.00063 0.00780 D36 -0.00075 0.00010 -0.00003 0.00000 0.00209 0.00135 D37 -3.14254 0.00010 -0.00051 0.00000 0.00275 -3.13979 D38 -3.13917 -0.00002 -0.00037 0.00000 -0.00000 -3.13917 D39 0.00222 -0.00001 -0.00085 0.00000 0.00066 0.00288 D40 -0.00636 0.00008 0.00133 0.00000 0.00042 -0.00594 D41 -3.14330 -0.00003 -0.00275 0.00000 0.00218 -3.14111 D42 3.13544 0.00007 0.00180 0.00000 -0.00025 3.13520 D43 -0.00150 -0.00004 -0.00228 0.00000 0.00152 0.00002 D44 3.12042 0.00002 -0.00013 0.00000 0.00030 3.12072 D45 -0.02351 0.00002 -0.00028 0.00000 0.00043 -0.02308 D46 -0.00805 0.00000 0.00211 0.00000 -0.00200 -0.01005 D47 3.13121 -0.00000 0.00195 0.00000 -0.00187 3.12934 D48 -3.12679 -0.00003 -0.00016 0.00000 -0.00049 -3.12727 D49 0.02263 -0.00001 0.00294 0.00000 -0.00317 0.01946 D50 0.00149 -0.00003 -0.00237 0.00000 0.00178 0.00328 D51 -3.13227 -0.00001 0.00074 0.00000 -0.00090 -3.13317 D52 0.00792 0.00002 -0.00053 0.00000 0.00091 0.00883 D53 3.14033 0.00000 -0.00040 0.00000 0.00047 3.14080 D54 -3.13134 0.00002 -0.00037 0.00000 0.00078 -3.13056 D55 0.00107 0.00001 -0.00024 0.00000 0.00034 0.00141 D56 -0.00116 -0.00002 -0.00081 0.00000 0.00044 -0.00073 D57 3.13513 -0.00001 0.00000 0.00000 -0.00024 3.13489 D58 -3.13354 -0.00000 -0.00094 0.00000 0.00088 -3.13266 D59 0.00275 0.00000 -0.00013 0.00000 0.00020 0.00295 D60 -0.00535 -0.00001 0.00055 0.00000 -0.00065 -0.00600 D61 3.13899 -0.00001 0.00031 0.00000 -0.00054 3.13845 D62 -3.14164 -0.00001 -0.00027 0.00000 0.00002 3.14156 D63 0.00270 -0.00002 -0.00050 0.00000 0.00013 0.00283 D64 0.00519 0.00003 0.00105 0.00000 -0.00047 0.00472 D65 -3.14428 0.00001 -0.00212 0.00000 0.00226 3.14116 D66 -3.13914 0.00004 0.00129 0.00000 -0.00058 -3.13972 D67 -0.00543 0.00002 -0.00189 0.00000 0.00215 -0.00328 Item Value Threshold Converged? Maximum Force 0.007449 0.000450 NO RMS Force 0.002292 0.000300 NO Maximum Displacement 0.306518 0.001800 NO RMS Displacement 0.077285 0.001200 NO Predicted change in Energy=-1.373386D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006905 -0.013773 0.022558 2 6 0 0.005116 -0.140929 1.566500 3 6 0 1.329318 -0.073135 2.253269 4 6 0 2.529723 -0.384059 1.608643 5 6 0 3.730725 -0.322318 2.298802 6 6 0 3.748101 0.058369 3.633013 7 6 0 2.559302 0.372791 4.283901 8 6 0 1.359961 0.304121 3.600631 9 1 0 0.432443 0.546765 4.097565 10 1 0 2.572896 0.670905 5.322563 11 1 0 4.686201 0.109673 4.167318 12 1 0 4.651683 -0.574780 1.793823 13 1 0 2.543997 -0.703893 0.577490 14 8 0 -1.025605 -0.043336 2.199414 15 6 0 -1.384113 -0.146694 -0.572050 16 6 0 -1.785991 -1.367177 -1.104994 17 6 0 -3.060639 -1.522002 -1.637032 18 6 0 -3.943241 -0.450641 -1.649901 19 6 0 -3.545278 0.774784 -1.127733 20 6 0 -2.274965 0.925223 -0.589696 21 1 0 -1.971342 1.880227 -0.185734 22 1 0 -4.227764 1.613595 -1.137829 23 1 0 -4.933183 -0.566625 -2.068781 24 1 0 -3.359000 -2.476159 -2.048505 25 1 0 -1.099722 -2.203975 -1.107659 26 8 0 0.543729 1.261199 -0.351095 27 1 0 1.372306 1.423698 0.112453 28 1 0 0.611063 -0.815581 -0.383879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549216 0.000000 3 C 2.600978 1.493237 0.000000 4 C 3.014508 2.536638 1.397566 0.000000 5 C 4.387067 3.801227 2.414730 1.386555 0.000000 6 C 5.209669 4.280202 2.787741 2.403801 1.387568 7 C 4.989378 3.764577 2.415611 2.780415 2.407495 8 C 3.843434 2.484223 1.399516 2.410385 2.776276 9 H 4.136775 2.657408 2.142449 3.385226 3.856102 10 H 5.934156 4.621750 3.394208 3.861090 3.386767 11 H 6.262548 5.360933 3.868548 3.382452 2.142639 12 H 5.015431 4.672311 3.391291 2.138546 1.080234 13 H 2.700243 2.782263 2.163686 1.079710 2.125285 14 O 2.403607 1.213462 2.355727 3.620147 4.765541 15 C 1.505965 2.550174 3.917977 4.486633 5.868066 16 C 2.503643 3.442184 4.760003 5.191892 6.565951 17 C 3.788705 4.644226 6.041968 6.563647 7.940570 18 C 4.299154 5.102028 6.570931 7.247194 8.631250 19 C 3.803298 4.550024 5.992647 6.762862 8.116957 20 C 2.529954 3.314307 4.697874 5.443523 6.779977 21 H 2.736719 3.325925 4.545185 5.348492 6.598309 22 H 4.670169 5.320622 6.725010 7.562894 8.882327 23 H 5.380294 6.146811 7.625127 8.321763 9.705605 24 H 4.646418 5.462494 6.801479 7.240765 8.590827 25 H 2.696039 3.553584 4.662248 4.885004 6.203050 26 O 1.438182 2.435824 3.029903 3.239077 4.436939 27 H 1.994148 2.536044 2.612556 2.616521 3.659348 28 H 1.090859 2.150886 2.832255 2.799573 4.143956 6 7 8 9 10 6 C 0.000000 7 C 1.391316 0.000000 8 C 2.400969 1.382024 0.000000 9 H 3.383479 2.142083 1.079866 0.000000 10 H 2.147298 1.080683 2.137941 2.469327 0.000000 11 H 1.080807 2.146281 3.379765 4.276724 2.472979 12 H 2.144751 3.387689 3.856482 4.936302 4.280782 13 H 3.371517 3.859659 3.399620 4.291123 4.940306 14 O 4.985361 4.167710 2.788380 2.465177 4.818030 15 C 6.638089 6.276994 5.014424 5.058267 7.146527 16 C 7.423414 7.137875 5.901963 5.970866 8.029145 17 C 8.753849 8.380419 7.092922 7.026166 9.218542 18 C 9.344786 8.841444 7.500781 7.292105 9.609015 19 C 8.739069 8.167820 6.829372 6.570996 8.890960 20 C 7.406756 6.886746 5.581872 5.426205 7.649918 21 H 7.114353 6.540393 5.283772 5.089494 7.242506 22 H 9.423061 8.774908 7.442472 7.089781 9.427317 23 H 10.405083 9.867948 8.514934 8.249448 10.606822 24 H 9.445336 9.123716 7.868373 7.828620 9.971161 25 H 7.147976 7.006933 5.874401 6.083458 7.943602 26 O 5.252420 5.131764 4.147092 4.507036 6.054450 27 H 4.461262 4.462549 3.663467 4.187298 5.399385 28 H 5.171094 5.195771 4.206056 4.687348 6.214653 11 12 13 14 15 11 H 0.000000 12 H 2.470454 0.000000 13 H 4.258849 2.436900 0.000000 14 O 6.043243 5.716515 3.976057 0.000000 15 C 7.705585 6.497034 4.130613 2.796466 0.000000 16 C 8.477478 7.104554 4.692493 3.640035 1.391084 17 C 9.816637 8.493992 6.081558 4.587606 2.415864 18 C 10.422152 9.259988 6.863648 4.847239 2.793436 19 C 9.810055 8.806077 6.494115 4.252996 2.414236 20 C 8.470663 7.477274 5.219074 3.205954 1.393892 21 H 8.149036 7.335541 5.258181 3.206781 2.145340 22 H 10.481656 9.603549 7.360014 4.912884 3.391913 23 H 11.483851 10.333897 7.932831 5.810377 3.874589 24 H 10.490388 9.085691 6.699414 5.422931 3.392124 25 H 8.164266 6.644662 4.285634 3.951024 2.144799 26 O 6.237158 4.984655 2.953799 3.266454 2.397407 27 H 5.399119 4.192283 2.473007 3.501082 3.245385 28 H 6.178692 4.596410 2.161697 3.154116 2.112711 16 17 18 19 20 16 C 0.000000 17 C 1.389878 0.000000 18 C 2.406385 1.388152 0.000000 19 C 2.771931 2.401975 1.390216 0.000000 20 C 2.399943 2.775447 2.408357 1.387736 0.000000 21 H 3.380092 3.855904 3.386018 2.141644 1.080465 22 H 3.853353 3.382802 2.145750 1.081431 2.141898 23 H 3.387415 2.146060 1.081155 2.147377 3.388130 24 H 2.143458 1.081085 2.145447 3.383955 3.856508 25 H 1.082222 2.142549 3.384348 3.854108 3.382509 26 O 3.592258 4.731946 4.974957 4.190435 2.848657 27 H 4.387027 5.602575 5.905429 5.112904 3.747543 28 H 2.563228 3.943453 4.741064 4.511956 3.376673 21 22 23 24 25 21 H 0.000000 22 H 2.463538 0.000000 23 H 4.278487 2.473388 0.000000 24 H 4.936963 4.279038 2.474830 0.000000 25 H 4.276724 4.935524 4.277861 2.462441 0.000000 26 O 2.595404 4.848740 6.023948 5.663951 3.909060 27 H 3.387819 5.741085 6.962640 6.501068 4.556272 28 H 3.738376 5.466588 5.799960 4.614099 2.319112 26 27 28 26 O 0.000000 27 H 0.963236 0.000000 28 H 2.078130 2.416652 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 0.479958 -0.668132 0.274466 2 6 0 -0.459928 0.425894 -0.291035 3 6 0 -1.930600 0.180516 -0.209364 4 6 0 -2.476991 -1.102646 -0.119122 5 6 0 -3.851662 -1.275301 -0.064314 6 6 0 -4.693302 -0.172412 -0.089270 7 6 0 -4.160090 1.109736 -0.176128 8 6 0 -2.790578 1.284235 -0.239195 9 1 0 -2.367817 2.275636 -0.306324 10 1 0 -4.815432 1.968855 -0.193891 11 1 0 -5.764307 -0.309794 -0.042172 12 1 0 -4.263860 -2.272047 -0.005185 13 1 0 -1.847261 -1.979694 -0.119455 14 8 0 -0.030696 1.530672 -0.551258 15 6 0 1.939959 -0.344912 0.095987 16 6 0 2.641556 -0.905877 -0.966178 17 6 0 3.983284 -0.603662 -1.166656 18 6 0 4.639298 0.256960 -0.297208 19 6 0 3.947104 0.813870 0.772101 20 6 0 2.605390 0.517192 0.965994 21 1 0 2.072925 0.952823 1.799128 22 1 0 4.453960 1.482667 1.454231 23 1 0 5.684575 0.488871 -0.447244 24 1 0 4.516089 -1.047658 -1.995953 25 1 0 2.139340 -1.585675 -1.642092 26 8 0 0.207599 -0.847543 1.675180 27 1 0 -0.738991 -0.936492 1.829707 28 1 0 0.275161 -1.595280 -0.262589 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6910708 0.2531012 0.2448927 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 992.3342421446 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= 503 1.00D-06 EigRej= 7.26D-07 NBFU= 503 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/630951/Gau-8227.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.997700 0.067770 0.001268 -0.000028 Ang= 7.77 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999140 -0.041392 0.002309 -0.000020 Ang= -4.75 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= 14718675. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 717. Iteration 1 A*A^-1 deviation from orthogonality is 5.64D-15 for 1507 733. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 717. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 2016 355. Error on total polarization charges = 0.01830 SCF Done: E(RB3LYP) = -691.365312726 A.U. after 11 cycles NFock= 11 Conv=0.83D-08 -V/T= 2.0039 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 0.003190750 -0.005568296 -0.002401211 2 6 0.000966962 0.026676430 -0.001010998 3 6 -0.000720401 -0.007037651 -0.000234705 4 6 -0.000177542 -0.001547663 -0.000622486 5 6 0.002055557 0.000265600 -0.000365119 6 6 0.001794885 -0.000010999 0.000906580 7 6 0.000674321 0.000582552 0.000996988 8 6 -0.001977677 0.000022384 0.000008424 9 1 -0.001587459 0.000058105 0.000290904 10 1 -0.000010019 0.000539955 0.001586341 11 1 0.001554003 0.000005390 0.000872396 12 1 0.001659914 -0.000352698 -0.000762663 13 1 -0.000854820 -0.000527922 -0.002113670 14 8 -0.004640588 -0.009208168 0.002956290 15 6 0.001431651 0.001396983 0.000768056 16 6 0.000217223 -0.000997255 0.000039816 17 6 -0.000234182 -0.001191646 -0.000379341 18 6 -0.001061597 -0.000132371 -0.000537206 19 6 -0.000573142 0.000694843 -0.000033494 20 6 0.000710139 0.001118827 0.000762210 21 1 0.000656681 0.001074863 0.000519219 22 1 -0.000862518 0.001308487 0.000021324 23 1 -0.001531295 -0.000247287 -0.000655049 24 1 -0.000415186 -0.001538218 -0.000633383 25 1 0.001065638 -0.001322224 -0.000044346 26 8 -0.005692241 -0.000648167 0.000459667 27 1 0.002248666 -0.001872544 0.001799839 28 1 0.002112277 -0.001541311 -0.002194381 ------------------------------------------------------------------- Cartesian Forces: Max 0.026676430 RMS 0.003521235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004743367 RMS 0.001677840 Search for a local minimum. Step number 4 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 4 1 ITU= 0 -1 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.72061. Iteration 1 RMS(Cart)= 0.06320257 RMS(Int)= 0.00131066 Iteration 2 RMS(Cart)= 0.00278303 RMS(Int)= 0.00015847 Iteration 3 RMS(Cart)= 0.00000284 RMS(Int)= 0.00015846 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92759 0.00172 0.00307 0.00000 0.00307 2.93066 R2 2.84586 0.00060 0.00379 0.00000 0.00379 2.84966 R3 2.71777 -0.00414 -0.00691 0.00000 -0.00691 2.71087 R4 2.06142 0.00315 0.01549 0.00000 0.01549 2.07691 R5 2.82181 0.00203 0.01650 0.00000 0.01650 2.83831 R6 2.29311 0.00474 0.00511 0.00000 0.00511 2.29822 R7 2.64102 0.00313 0.01107 0.00000 0.01107 2.65208 R8 2.64470 0.00179 0.00707 0.00000 0.00707 2.65177 R9 2.62021 0.00424 0.01233 0.00000 0.01233 2.63254 R10 2.04036 0.00216 0.00917 0.00000 0.00917 2.04952 R11 2.62212 0.00303 0.01055 0.00000 0.01055 2.63268 R12 2.04135 0.00185 0.00835 0.00000 0.00835 2.04969 R13 2.62921 0.00349 0.01008 0.00000 0.01008 2.63929 R14 2.04243 0.00178 0.00794 0.00000 0.00794 2.05037 R15 2.61165 0.00411 0.01192 0.00000 0.01192 2.62356 R16 2.04219 0.00167 0.00798 0.00000 0.00798 2.05017 R17 2.04065 0.00151 0.00714 0.00000 0.00714 2.04779 R18 2.62877 0.00312 0.00897 0.00000 0.00897 2.63774 R19 2.63407 0.00185 0.00755 0.00000 0.00755 2.64162 R20 2.62649 0.00255 0.00805 0.00000 0.00805 2.63454 R21 2.04510 0.00170 0.00813 0.00000 0.00813 2.05323 R22 2.62323 0.00280 0.00938 0.00000 0.00938 2.63261 R23 2.04296 0.00171 0.00780 0.00000 0.00780 2.05075 R24 2.62713 0.00304 0.00951 0.00000 0.00951 2.63663 R25 2.04309 0.00168 0.00783 0.00000 0.00783 2.05091 R26 2.62244 0.00271 0.00803 0.00000 0.00803 2.63047 R27 2.04361 0.00156 0.00746 0.00000 0.00746 2.05107 R28 2.04178 0.00133 0.00583 0.00000 0.00583 2.04762 R29 1.82025 0.00249 0.01044 0.00000 0.01044 1.83070 A1 1.97506 0.00042 -0.00411 0.00000 -0.00409 1.97097 A2 1.90574 -0.00272 -0.01205 0.00000 -0.01204 1.89370 A3 1.88241 0.00159 0.00351 0.00000 0.00350 1.88591 A4 1.90265 0.00071 -0.00136 0.00000 -0.00133 1.90133 A5 1.88187 -0.00036 0.00643 0.00000 0.00643 1.88830 A6 1.91550 0.00042 0.00815 0.00000 0.00815 1.92365 A7 2.05049 -0.00094 -0.00110 0.00000 -0.00004 2.05045 A8 2.10204 0.00174 0.01791 0.00000 0.01895 2.12100 A9 2.10565 0.00079 0.00043 0.00000 0.00152 2.10717 A10 2.14059 -0.00061 0.00864 0.00000 0.00864 2.14923 A11 2.06512 0.00058 -0.00759 0.00000 -0.00759 2.05753 A12 2.07742 0.00004 -0.00108 0.00000 -0.00108 2.07634 A13 2.09958 0.00045 0.00152 0.00000 0.00153 2.10112 A14 2.11503 -0.00113 -0.00597 0.00000 -0.00596 2.10907 A15 2.06815 0.00069 0.00468 0.00000 0.00469 2.07285 A16 2.09633 -0.00038 -0.00084 0.00000 -0.00084 2.09549 A17 2.08906 0.00033 0.00089 0.00000 0.00089 2.08995 A18 2.09779 0.00004 -0.00006 0.00000 -0.00006 2.09774 A19 2.09571 -0.00044 -0.00144 0.00000 -0.00144 2.09426 A20 2.09352 0.00018 0.00044 0.00000 0.00044 2.09396 A21 2.09396 0.00025 0.00100 0.00000 0.00100 2.09496 A22 2.09322 0.00051 0.00160 0.00000 0.00160 2.09482 A23 2.09581 -0.00021 -0.00071 0.00000 -0.00071 2.09510 A24 2.09416 -0.00030 -0.00089 0.00000 -0.00089 2.09327 A25 2.10409 -0.00018 0.00025 0.00000 0.00025 2.10434 A26 2.07693 -0.00046 -0.01109 0.00000 -0.01109 2.06584 A27 2.10216 0.00064 0.01085 0.00000 0.01086 2.11301 A28 2.08622 0.00025 0.00638 0.00000 0.00638 2.09260 A29 2.11951 -0.00047 -0.00898 0.00000 -0.00898 2.11053 A30 2.07740 0.00023 0.00254 0.00000 0.00255 2.07995 A31 2.10520 0.00009 -0.00025 0.00000 -0.00025 2.10496 A32 2.08995 -0.00001 -0.00099 0.00000 -0.00099 2.08896 A33 2.08803 -0.00008 0.00123 0.00000 0.00123 2.08927 A34 2.09517 -0.00025 -0.00163 0.00000 -0.00163 2.09354 A35 2.09107 0.00006 0.00046 0.00000 0.00046 2.09153 A36 2.09691 0.00019 0.00117 0.00000 0.00117 2.09808 A37 2.08842 -0.00006 0.00093 0.00000 0.00093 2.08935 A38 2.09782 -0.00003 -0.00079 0.00000 -0.00079 2.09703 A39 2.09693 0.00009 -0.00013 0.00000 -0.00013 2.09680 A40 2.09812 0.00017 0.00073 0.00000 0.00073 2.09885 A41 2.09387 0.00008 0.00050 0.00000 0.00050 2.09437 A42 2.09120 -0.00025 -0.00124 0.00000 -0.00124 2.08996 A43 2.10200 -0.00017 -0.00232 0.00000 -0.00232 2.09969 A44 2.08907 -0.00022 -0.00610 0.00000 -0.00610 2.08297 A45 2.09210 0.00039 0.00837 0.00000 0.00837 2.10047 A46 1.93250 -0.00418 -0.02948 0.00000 -0.02948 1.90302 D1 3.10398 -0.00354 -0.05297 0.00000 -0.05283 3.05115 D2 -0.27441 0.00400 0.08222 0.00000 0.08210 -0.19231 D3 -1.05672 -0.00430 -0.06580 0.00000 -0.06568 -1.12240 D4 1.84807 0.00324 0.06939 0.00000 0.06925 1.91732 D5 1.02389 -0.00441 -0.06083 0.00000 -0.06070 0.96319 D6 -2.35451 0.00313 0.07435 0.00000 0.07423 -2.28028 D7 -1.71905 -0.00144 -0.02105 0.00000 -0.02105 -1.74010 D8 1.41144 -0.00145 -0.02563 0.00000 -0.02563 1.38581 D9 2.43992 0.00125 -0.00212 0.00000 -0.00212 2.43779 D10 -0.71277 0.00124 -0.00670 0.00000 -0.00670 -0.71948 D11 0.36135 0.00056 -0.01488 0.00000 -0.01487 0.34648 D12 -2.79134 0.00054 -0.01945 0.00000 -0.01945 -2.81079 D13 0.84126 0.00080 -0.04119 0.00000 -0.04118 0.80008 D14 3.00700 0.00000 -0.05479 0.00000 -0.05479 2.95221 D15 -1.21870 0.00023 -0.04299 0.00000 -0.04300 -1.26170 D16 -0.41452 0.00346 0.13847 0.00000 0.13862 -0.27590 D17 2.73915 0.00344 0.14085 0.00000 0.14099 2.88014 D18 2.96439 -0.00423 0.00247 0.00000 0.00232 2.96671 D19 -0.16513 -0.00425 0.00485 0.00000 0.00470 -0.16042 D20 -3.12602 -0.00038 -0.00320 0.00000 -0.00321 -3.12923 D21 -0.01589 -0.00006 0.00960 0.00000 0.00961 -0.00628 D22 0.00341 -0.00036 -0.00565 0.00000 -0.00565 -0.00224 D23 3.11354 -0.00004 0.00716 0.00000 0.00717 3.12071 D24 3.13353 0.00032 -0.00006 0.00000 -0.00007 3.13346 D25 -0.01439 0.00019 0.00642 0.00000 0.00643 -0.00796 D26 0.00357 0.00031 0.00213 0.00000 0.00213 0.00570 D27 3.13883 0.00017 0.00862 0.00000 0.00863 -3.13572 D28 -0.00799 0.00023 0.00559 0.00000 0.00559 -0.00240 D29 3.13035 0.00018 0.00438 0.00000 0.00437 3.13472 D30 -3.11896 -0.00005 -0.00679 0.00000 -0.00678 -3.12573 D31 0.01939 -0.00010 -0.00801 0.00000 -0.00799 0.01139 D32 0.00561 -0.00005 -0.00197 0.00000 -0.00197 0.00365 D33 -3.13705 -0.00007 -0.00303 0.00000 -0.00303 -3.14008 D34 -3.13271 0.00000 -0.00074 0.00000 -0.00074 -3.13346 D35 0.00780 -0.00002 -0.00181 0.00000 -0.00181 0.00600 D36 0.00135 -0.00000 -0.00155 0.00000 -0.00155 -0.00021 D37 -3.13979 -0.00000 -0.00265 0.00000 -0.00264 3.14075 D38 -3.13917 0.00002 -0.00049 0.00000 -0.00049 -3.13966 D39 0.00288 0.00002 -0.00158 0.00000 -0.00158 0.00130 D40 -0.00594 -0.00014 0.00144 0.00000 0.00143 -0.00451 D41 -3.14111 0.00001 -0.00518 0.00000 -0.00516 3.13691 D42 3.13520 -0.00013 0.00253 0.00000 0.00253 3.13772 D43 0.00002 0.00001 -0.00408 0.00000 -0.00407 -0.00405 D44 3.12072 0.00002 -0.00039 0.00000 -0.00038 3.12034 D45 -0.02308 -0.00001 -0.00068 0.00000 -0.00068 -0.02376 D46 -0.01005 0.00004 0.00420 0.00000 0.00420 -0.00585 D47 3.12934 0.00001 0.00390 0.00000 0.00390 3.13324 D48 -3.12727 -0.00006 0.00014 0.00000 0.00014 -3.12713 D49 0.01946 0.00003 0.00613 0.00000 0.00615 0.02561 D50 0.00328 -0.00008 -0.00438 0.00000 -0.00438 -0.00111 D51 -3.13317 0.00001 0.00162 0.00000 0.00162 -3.13155 D52 0.00883 0.00002 -0.00135 0.00000 -0.00135 0.00748 D53 3.14080 -0.00001 -0.00086 0.00000 -0.00086 3.13994 D54 -3.13056 0.00004 -0.00105 0.00000 -0.00105 -3.13161 D55 0.00141 0.00001 -0.00056 0.00000 -0.00056 0.00085 D56 -0.00073 -0.00004 -0.00138 0.00000 -0.00138 -0.00211 D57 3.13489 -0.00002 0.00018 0.00000 0.00018 3.13507 D58 -3.13266 -0.00001 -0.00187 0.00000 -0.00187 -3.13453 D59 0.00295 0.00001 -0.00031 0.00000 -0.00031 0.00264 D60 -0.00600 0.00001 0.00119 0.00000 0.00119 -0.00481 D61 3.13845 -0.00000 0.00080 0.00000 0.00080 3.13925 D62 3.14156 -0.00001 -0.00036 0.00000 -0.00037 3.14120 D63 0.00283 -0.00002 -0.00075 0.00000 -0.00075 0.00208 D64 0.00472 0.00005 0.00171 0.00000 0.00171 0.00644 D65 3.14116 -0.00004 -0.00441 0.00000 -0.00440 3.13677 D66 -3.13972 0.00006 0.00210 0.00000 0.00210 -3.13762 D67 -0.00328 -0.00002 -0.00402 0.00000 -0.00401 -0.00729 Item Value Threshold Converged? Maximum Force 0.004743 0.000450 NO RMS Force 0.001678 0.000300 NO Maximum Displacement 0.303228 0.001800 NO RMS Displacement 0.063466 0.001200 NO Predicted change in Energy=-2.761991D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001732 -0.004825 0.005856 2 6 0 0.000693 -0.038841 1.556319 3 6 0 1.333827 -0.020393 2.247930 4 6 0 2.542967 -0.295732 1.590843 5 6 0 3.746362 -0.276831 2.292382 6 6 0 3.756024 0.019263 3.653672 7 6 0 2.557921 0.293204 4.317100 8 6 0 1.357245 0.270803 3.620439 9 1 0 0.417436 0.476486 4.119172 10 1 0 2.564463 0.523108 5.377343 11 1 0 4.694262 0.034968 4.198383 12 1 0 4.674091 -0.497480 1.775563 13 1 0 2.558160 -0.543432 0.535056 14 8 0 -1.031953 0.026537 2.195403 15 6 0 -1.382198 -0.152236 -0.582841 16 6 0 -1.802841 -1.391474 -1.068318 17 6 0 -3.084877 -1.550437 -1.592472 18 6 0 -3.955347 -0.463922 -1.642854 19 6 0 -3.538474 0.778874 -1.164957 20 6 0 -2.260917 0.933711 -0.634395 21 1 0 -1.934037 1.899220 -0.266933 22 1 0 -4.212073 1.629046 -1.203948 23 1 0 -4.951977 -0.582579 -2.055795 24 1 0 -3.398377 -2.519166 -1.967928 25 1 0 -1.123983 -2.239326 -1.039511 26 8 0 0.556196 1.245273 -0.422910 27 1 0 1.362209 1.422175 0.084584 28 1 0 0.615749 -0.839720 -0.354128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550838 0.000000 3 C 2.609761 1.501970 0.000000 4 C 3.012026 2.555454 1.403422 0.000000 5 C 4.398909 3.824718 2.426533 1.393081 0.000000 6 C 5.237162 4.301718 2.800843 2.413709 1.393153 7 C 5.022695 3.777774 2.424503 2.789184 2.415950 8 C 3.871433 2.489317 1.403255 2.417883 2.787744 9 H 4.162539 2.647159 2.142011 3.392145 3.871227 10 H 5.976365 4.635615 3.406330 3.874086 3.399084 11 H 6.295333 5.386607 3.885853 3.396571 2.151411 12 H 5.023732 4.700964 3.407066 2.148607 1.084652 13 H 2.668932 2.799684 2.169446 1.084560 2.138012 14 O 2.420011 1.216166 2.366829 3.639973 4.788918 15 C 1.507973 2.549756 3.925232 4.489144 5.880864 16 C 2.514088 3.459924 4.766136 5.211318 6.582583 17 C 3.801231 4.660532 6.051006 6.586381 7.961156 18 C 4.308142 5.105453 6.581055 7.260384 8.650862 19 C 3.807037 4.538690 6.002162 6.762628 8.132438 20 C 2.528773 3.295446 4.705348 5.435119 6.791086 21 H 2.726464 3.289910 4.548448 5.320969 6.599411 22 H 4.675482 5.305498 6.737441 7.559510 8.899066 23 H 5.393434 6.154019 7.638680 8.339930 9.729400 24 H 4.664218 5.488717 6.812568 7.273794 8.615429 25 H 2.710209 3.584043 4.666022 4.913537 6.218775 26 O 1.434528 2.423816 3.056142 3.221359 4.457216 27 H 1.975567 2.480787 2.600360 2.571811 3.666767 28 H 1.099054 2.160905 2.820929 2.791596 4.137826 6 7 8 9 10 6 C 0.000000 7 C 1.396650 0.000000 8 C 2.412161 1.388331 0.000000 9 H 3.401752 2.157416 1.083642 0.000000 10 H 2.155161 1.084903 2.146566 2.488954 0.000000 11 H 1.085010 2.155164 3.394896 4.300285 2.482795 12 H 2.153408 3.400407 3.872376 4.955827 4.297087 13 H 3.387811 3.873475 3.409510 4.297536 4.958355 14 O 5.005130 4.178505 2.792608 2.450320 4.827580 15 C 6.661740 6.303363 5.034985 5.073746 7.180252 16 C 7.428886 7.131417 5.893534 5.943817 8.017825 17 C 8.762644 8.376349 7.086875 6.999821 9.208309 18 C 9.367598 8.860979 7.514366 7.294281 9.631475 19 C 8.775300 8.213090 6.864853 6.607774 8.950583 20 C 7.444953 6.938930 5.624425 5.475311 7.719707 21 H 7.161157 6.615915 5.347516 5.176051 7.347655 22 H 9.469870 8.837378 7.492451 7.148171 9.510937 23 H 10.430221 9.888344 8.529605 8.251207 10.628779 24 H 9.446241 9.104311 7.850459 7.783775 9.938003 25 H 7.137343 6.975916 5.845714 6.030226 7.900107 26 O 5.325460 5.232689 4.235556 4.608774 6.180420 27 H 4.520719 4.540760 3.718596 4.250274 5.501549 28 H 5.163491 5.184199 4.192882 4.667134 6.205203 11 12 13 14 15 11 H 0.000000 12 H 2.480719 0.000000 13 H 4.279888 2.453188 0.000000 14 O 6.066427 5.745415 3.996314 0.000000 15 C 7.734243 6.508448 4.114505 2.805935 0.000000 16 C 8.484411 7.130044 4.723168 3.641002 1.395829 17 C 9.826623 8.523729 6.114271 4.587957 2.423518 18 C 10.449147 9.281912 6.868434 4.849639 2.800334 19 C 9.853768 8.816006 6.465871 4.259187 2.419783 20 C 8.516924 7.480009 5.174270 3.215754 1.397886 21 H 8.206633 7.320062 5.175864 3.222389 2.147741 22 H 10.537982 9.610593 7.319825 4.923087 3.401018 23 H 11.512863 10.360874 7.944570 5.814661 3.885628 24 H 10.489890 9.125002 6.756389 5.423458 3.403792 25 H 8.152295 6.676550 4.348965 3.950604 2.152015 26 O 6.320188 4.982723 2.850443 3.295922 2.394991 27 H 5.472684 4.184859 2.344533 3.483587 3.233573 28 H 6.174521 4.595960 2.156709 3.156807 2.125262 16 17 18 19 20 16 C 0.000000 17 C 1.394139 0.000000 18 C 2.413239 1.393116 0.000000 19 C 2.780678 2.411268 1.395246 0.000000 20 C 2.409276 2.787080 2.416911 1.391985 0.000000 21 H 3.389409 3.870610 3.400484 2.153100 1.083552 22 H 3.866048 3.395679 2.153848 1.085379 2.148229 23 H 3.398011 2.153480 1.085297 2.155258 3.400193 24 H 2.150982 1.085212 2.154047 3.397273 3.872272 25 H 1.086523 2.150684 3.395983 3.867174 3.394835 26 O 3.596393 4.737224 4.976307 4.187420 2.842169 27 H 4.389003 5.605847 5.900661 5.098224 3.725932 28 H 2.581488 3.966516 4.764132 4.531541 3.390991 21 22 23 24 25 21 H 0.000000 22 H 2.477991 0.000000 23 H 4.297361 2.482818 0.000000 24 H 4.955786 4.295745 2.484304 0.000000 25 H 4.287263 4.952539 4.293155 2.472476 0.000000 26 O 2.579387 4.847029 6.028874 5.674217 3.917350 27 H 3.349086 5.725009 6.961982 6.512308 4.566326 28 H 3.743101 5.488612 5.827638 4.640915 2.335661 26 27 28 26 O 0.000000 27 H 0.968763 0.000000 28 H 2.086978 2.421950 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 0.484263 -0.701471 0.218948 2 6 0 -0.457041 0.471542 -0.159318 3 6 0 -1.935262 0.205809 -0.146561 4 6 0 -2.482423 -1.086469 -0.131551 5 6 0 -3.863770 -1.266871 -0.135075 6 6 0 -4.711882 -0.161731 -0.150684 7 6 0 -4.177257 1.128438 -0.167227 8 6 0 -2.800860 1.310077 -0.167876 9 1 0 -2.367898 2.303322 -0.184932 10 1 0 -4.836996 1.989594 -0.180181 11 1 0 -5.787541 -0.303862 -0.151991 12 1 0 -4.275450 -2.270345 -0.129831 13 1 0 -1.841775 -1.961588 -0.134395 14 8 0 -0.028864 1.593085 -0.353910 15 6 0 1.943776 -0.360458 0.053072 16 6 0 2.631738 -0.782284 -1.085835 17 6 0 3.974549 -0.453768 -1.266281 18 6 0 4.643400 0.294605 -0.300182 19 6 0 3.962858 0.713775 0.843439 20 6 0 2.619910 0.391818 1.017960 21 1 0 2.091124 0.712754 1.907607 22 1 0 4.479988 1.295185 1.600133 23 1 0 5.690361 0.547014 -0.434473 24 1 0 4.497727 -0.789597 -2.155768 25 1 0 2.116505 -1.374044 -1.837424 26 8 0 0.241748 -1.056590 1.587505 27 1 0 -0.714184 -1.108538 1.735814 28 1 0 0.253065 -1.549921 -0.440295 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6687447 0.2517994 0.2436008 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 989.4908397756 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= 1.30D-06 NBF= 504 NBsUse= 503 1.00D-06 EigRej= 6.43D-07 NBFU= 503 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/630951/Gau-8227.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999811 0.019438 0.000360 -0.000045 Ang= 2.23 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998830 -0.048359 -0.000908 -0.000016 Ang= -5.54 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14771883. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 179. Iteration 1 A*A^-1 deviation from orthogonality is 4.17D-15 for 2211 1143. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 728. Iteration 1 A^-1*A deviation from orthogonality is 7.95D-13 for 2199 2195. Error on total polarization charges = 0.01837 SCF Done: E(RB3LYP) = -691.366958591 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0043 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 -0.000519260 -0.004691562 -0.000543149 2 6 0.001992865 0.008537973 0.002324588 3 6 -0.000295565 -0.002563624 0.000563752 4 6 -0.000494729 -0.000178679 0.000422187 5 6 -0.000841497 0.000245524 0.000200136 6 6 -0.000718881 -0.000117697 -0.000693101 7 6 -0.000485589 0.000046844 -0.000545275 8 6 0.000805965 -0.000272956 -0.000682828 9 1 0.001410599 0.000012780 0.000152153 10 1 -0.000011011 -0.000227876 -0.001229387 11 1 -0.001070815 -0.000027019 -0.000603635 12 1 -0.001110801 0.000302681 0.000597027 13 1 0.000151049 -0.000123082 0.001269074 14 8 0.000982825 -0.003619431 -0.001855407 15 6 -0.000912558 0.000305703 -0.000337515 16 6 0.000049447 0.000315622 0.000223185 17 6 0.000045829 0.000686741 0.000216518 18 6 0.000465796 -0.000052545 0.000205435 19 6 0.000170860 -0.000195602 0.000033947 20 6 0.000221318 -0.001387530 -0.000758301 21 1 -0.000811982 -0.000618373 -0.000335124 22 1 0.000698674 -0.000933269 0.000004513 23 1 0.001116758 0.000150501 0.000455376 24 1 0.000334375 0.001085828 0.000406747 25 1 -0.000851324 0.000938635 -0.000124429 26 8 0.002063110 0.000396830 0.002682265 27 1 -0.001626006 0.000060281 -0.002422043 28 1 -0.000759452 0.001923303 0.000373291 ------------------------------------------------------------------- Cartesian Forces: Max 0.008537973 RMS 0.001455491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002648187 RMS 0.000914738 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 Update second derivatives using D2CorX and points 3 2 4 1 5 ITU= 0 0 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00253 0.00639 0.00715 0.01167 0.01520 Eigenvalues --- 0.01612 0.02013 0.02088 0.02110 0.02112 Eigenvalues --- 0.02125 0.02130 0.02133 0.02135 0.02138 Eigenvalues --- 0.02143 0.02146 0.02147 0.02149 0.02150 Eigenvalues --- 0.02155 0.02169 0.03579 0.05896 0.06261 Eigenvalues --- 0.08191 0.15691 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16006 0.16686 0.18826 0.19947 0.21993 Eigenvalues --- 0.22000 0.22006 0.22020 0.23423 0.23493 Eigenvalues --- 0.24001 0.24925 0.25002 0.25395 0.27562 Eigenvalues --- 0.30943 0.31503 0.33155 0.35028 0.35127 Eigenvalues --- 0.35173 0.35180 0.35193 0.35211 0.35227 Eigenvalues --- 0.35307 0.35407 0.35533 0.40878 0.41399 Eigenvalues --- 0.41864 0.41975 0.42013 0.45145 0.45688 Eigenvalues --- 0.45871 0.46184 0.46317 0.46343 0.46688 Eigenvalues --- 0.48949 0.52872 0.97284 RFO step: Lambda=-1.02982943D-03 EMin= 2.53437763D-03 Quartic linear search produced a step of -0.01680. Iteration 1 RMS(Cart)= 0.03332496 RMS(Int)= 0.00052923 Iteration 2 RMS(Cart)= 0.00108198 RMS(Int)= 0.00011350 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00011350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93066 -0.00013 0.00002 -0.00094 -0.00092 2.92974 R2 2.84966 -0.00051 0.00002 -0.00259 -0.00256 2.84709 R3 2.71087 0.00049 -0.00004 0.00190 0.00185 2.71272 R4 2.07691 -0.00201 0.00010 -0.00975 -0.00965 2.06727 R5 2.83831 -0.00265 0.00011 -0.01156 -0.01145 2.82686 R6 2.29822 -0.00200 0.00003 -0.00219 -0.00216 2.29606 R7 2.65208 -0.00223 0.00007 -0.00589 -0.00582 2.64626 R8 2.65177 -0.00154 0.00005 -0.00379 -0.00375 2.64802 R9 2.63254 -0.00242 0.00008 -0.00588 -0.00580 2.62674 R10 2.04952 -0.00120 0.00006 -0.00551 -0.00545 2.04407 R11 2.63268 -0.00211 0.00007 -0.00566 -0.00559 2.62708 R12 2.04969 -0.00129 0.00005 -0.00448 -0.00443 2.04527 R13 2.63929 -0.00186 0.00007 -0.00493 -0.00486 2.63442 R14 2.05037 -0.00123 0.00005 -0.00422 -0.00417 2.04620 R15 2.62356 -0.00238 0.00008 -0.00592 -0.00584 2.61772 R16 2.05017 -0.00125 0.00005 -0.00440 -0.00435 2.04582 R17 2.04779 -0.00115 0.00005 -0.00379 -0.00374 2.04405 R18 2.63774 -0.00173 0.00006 -0.00427 -0.00421 2.63353 R19 2.64162 -0.00161 0.00005 -0.00437 -0.00432 2.63731 R20 2.63454 -0.00159 0.00005 -0.00413 -0.00407 2.63047 R21 2.05323 -0.00127 0.00005 -0.00446 -0.00441 2.04882 R22 2.63261 -0.00190 0.00006 -0.00493 -0.00487 2.62774 R23 2.05075 -0.00121 0.00005 -0.00421 -0.00416 2.04659 R24 2.63663 -0.00188 0.00006 -0.00473 -0.00467 2.63196 R25 2.05091 -0.00122 0.00005 -0.00428 -0.00423 2.04669 R26 2.63047 -0.00160 0.00005 -0.00394 -0.00389 2.62658 R27 2.05107 -0.00116 0.00005 -0.00414 -0.00409 2.04698 R28 2.04762 -0.00091 0.00004 -0.00304 -0.00300 2.04462 R29 1.83070 -0.00261 0.00007 -0.00647 -0.00640 1.82429 A1 1.97097 0.00018 -0.00003 0.00318 0.00315 1.97412 A2 1.89370 0.00011 -0.00008 0.00221 0.00213 1.89583 A3 1.88591 0.00018 0.00002 0.00395 0.00398 1.88988 A4 1.90133 -0.00013 -0.00001 -0.00013 -0.00015 1.90118 A5 1.88830 -0.00019 0.00004 -0.00247 -0.00244 1.88586 A6 1.92365 -0.00015 0.00005 -0.00705 -0.00701 1.91664 A7 2.05045 0.00012 -0.00002 0.00695 0.00618 2.05664 A8 2.12100 -0.00116 0.00010 -0.00628 -0.00694 2.11406 A9 2.10717 0.00127 -0.00002 0.00567 0.00491 2.11208 A10 2.14923 -0.00174 0.00006 -0.00573 -0.00568 2.14355 A11 2.05753 0.00154 -0.00005 0.00533 0.00528 2.06281 A12 2.07634 0.00021 -0.00001 0.00046 0.00045 2.07679 A13 2.10112 -0.00008 0.00001 -0.00066 -0.00066 2.10046 A14 2.10907 0.00026 -0.00004 0.00295 0.00291 2.11198 A15 2.07285 -0.00017 0.00003 -0.00238 -0.00235 2.07050 A16 2.09549 0.00001 -0.00001 0.00055 0.00054 2.09603 A17 2.08995 -0.00002 0.00001 -0.00027 -0.00026 2.08969 A18 2.09774 0.00001 -0.00000 -0.00027 -0.00027 2.09746 A19 2.09426 0.00017 -0.00001 0.00037 0.00036 2.09462 A20 2.09396 -0.00007 0.00000 0.00000 0.00001 2.09397 A21 2.09496 -0.00010 0.00001 -0.00037 -0.00036 2.09459 A22 2.09482 -0.00008 0.00001 -0.00056 -0.00055 2.09427 A23 2.09510 0.00005 -0.00000 0.00026 0.00025 2.09535 A24 2.09327 0.00004 -0.00001 0.00030 0.00030 2.09357 A25 2.10434 -0.00022 0.00000 -0.00016 -0.00016 2.10417 A26 2.06584 0.00095 -0.00007 0.00787 0.00779 2.07363 A27 2.11301 -0.00073 0.00007 -0.00771 -0.00764 2.10537 A28 2.09260 -0.00077 0.00004 -0.00515 -0.00511 2.08748 A29 2.11053 0.00110 -0.00006 0.00684 0.00678 2.11731 A30 2.07995 -0.00033 0.00002 -0.00164 -0.00163 2.07832 A31 2.10496 0.00006 -0.00000 0.00036 0.00036 2.10532 A32 2.08896 0.00008 -0.00001 0.00084 0.00083 2.08979 A33 2.08927 -0.00014 0.00001 -0.00120 -0.00119 2.08807 A34 2.09354 0.00017 -0.00001 0.00088 0.00087 2.09441 A35 2.09153 -0.00007 0.00000 -0.00034 -0.00034 2.09119 A36 2.09808 -0.00011 0.00001 -0.00055 -0.00054 2.09754 A37 2.08935 -0.00010 0.00001 -0.00075 -0.00074 2.08861 A38 2.09703 0.00007 -0.00001 0.00046 0.00045 2.09748 A39 2.09680 0.00003 -0.00000 0.00029 0.00029 2.09709 A40 2.09885 -0.00004 0.00000 -0.00025 -0.00024 2.09861 A41 2.09437 -0.00002 0.00000 -0.00015 -0.00014 2.09423 A42 2.08996 0.00007 -0.00001 0.00039 0.00039 2.09035 A43 2.09969 0.00024 -0.00002 0.00139 0.00138 2.10106 A44 2.08297 0.00045 -0.00004 0.00450 0.00446 2.08743 A45 2.10047 -0.00069 0.00005 -0.00586 -0.00581 2.09466 A46 1.90302 0.00193 -0.00019 0.01166 0.01147 1.91449 D1 3.05115 -0.00169 -0.00035 -0.02320 -0.02344 3.02771 D2 -0.19231 0.00103 0.00054 0.04761 0.04805 -0.14427 D3 -1.12240 -0.00166 -0.00043 -0.01978 -0.02011 -1.14252 D4 1.91732 0.00105 0.00045 0.05102 0.05138 1.96869 D5 0.96319 -0.00168 -0.00040 -0.02473 -0.02503 0.93816 D6 -2.28028 0.00103 0.00049 0.04608 0.04646 -2.23382 D7 -1.74010 0.00005 -0.00014 0.01925 0.01911 -1.72099 D8 1.38581 0.00010 -0.00017 0.02214 0.02197 1.40778 D9 2.43779 -0.00010 -0.00001 0.01448 0.01447 2.45227 D10 -0.71948 -0.00006 -0.00004 0.01737 0.01733 -0.70215 D11 0.34648 0.00027 -0.00010 0.02449 0.02439 0.37087 D12 -2.81079 0.00031 -0.00013 0.02738 0.02725 -2.78354 D13 0.80008 0.00044 -0.00027 0.05375 0.05348 0.85356 D14 2.95221 0.00064 -0.00036 0.05896 0.05860 3.01081 D15 -1.26170 0.00024 -0.00028 0.05171 0.05144 -1.21026 D16 -0.27590 0.00061 0.00090 -0.02646 -0.02540 -0.30131 D17 2.88014 0.00063 0.00091 -0.03161 -0.03054 2.84961 D18 2.96671 -0.00192 0.00002 -0.09594 -0.09608 2.87063 D19 -0.16042 -0.00191 0.00003 -0.10109 -0.10122 -0.26164 D20 -3.12923 -0.00011 -0.00002 -0.00003 -0.00005 -3.12928 D21 -0.00628 -0.00022 0.00006 -0.00582 -0.00575 -0.01203 D22 -0.00224 -0.00012 -0.00004 0.00521 0.00516 0.00293 D23 3.12071 -0.00022 0.00005 -0.00058 -0.00054 3.12017 D24 3.13346 0.00010 -0.00000 0.00299 0.00301 3.13646 D25 -0.00796 -0.00005 0.00004 -0.00241 -0.00238 -0.01034 D26 0.00570 0.00013 0.00001 -0.00189 -0.00187 0.00383 D27 -3.13572 -0.00002 0.00006 -0.00729 -0.00726 3.14020 D28 -0.00240 0.00004 0.00004 -0.00477 -0.00472 -0.00712 D29 3.13472 0.00002 0.00003 -0.00273 -0.00270 3.13203 D30 -3.12573 0.00014 -0.00004 0.00084 0.00079 -3.12494 D31 0.01139 0.00012 -0.00005 0.00288 0.00282 0.01421 D32 0.00365 0.00001 -0.00001 0.00095 0.00094 0.00459 D33 -3.14008 0.00000 -0.00002 0.00289 0.00287 -3.13722 D34 -3.13346 0.00004 -0.00000 -0.00109 -0.00110 -3.13455 D35 0.00600 0.00002 -0.00001 0.00085 0.00083 0.00683 D36 -0.00021 0.00000 -0.00001 0.00236 0.00235 0.00214 D37 3.14075 0.00001 -0.00002 0.00325 0.00322 -3.13921 D38 -3.13966 0.00002 -0.00000 0.00042 0.00042 -3.13924 D39 0.00130 0.00003 -0.00001 0.00131 0.00129 0.00259 D40 -0.00451 -0.00008 0.00001 -0.00187 -0.00186 -0.00637 D41 3.13691 0.00008 -0.00003 0.00368 0.00363 3.14054 D42 3.13772 -0.00009 0.00002 -0.00275 -0.00273 3.13499 D43 -0.00405 0.00007 -0.00003 0.00280 0.00275 -0.00129 D44 3.12034 0.00001 -0.00000 0.00044 0.00042 3.12076 D45 -0.02376 0.00000 -0.00000 0.00030 0.00029 -0.02347 D46 -0.00585 -0.00004 0.00003 -0.00248 -0.00245 -0.00830 D47 3.13324 -0.00005 0.00003 -0.00261 -0.00258 3.13065 D48 -3.12713 0.00000 0.00000 -0.00085 -0.00085 -3.12798 D49 0.02561 -0.00007 0.00004 -0.00414 -0.00412 0.02149 D50 -0.00111 0.00004 -0.00003 0.00199 0.00196 0.00086 D51 -3.13155 -0.00003 0.00001 -0.00131 -0.00131 -3.13286 D52 0.00748 0.00002 -0.00001 0.00136 0.00135 0.00883 D53 3.13994 0.00000 -0.00001 0.00049 0.00049 3.14042 D54 -3.13161 0.00003 -0.00001 0.00149 0.00148 -3.13013 D55 0.00085 0.00001 -0.00000 0.00063 0.00062 0.00147 D56 -0.00211 0.00001 -0.00001 0.00029 0.00028 -0.00183 D57 3.13507 -0.00001 0.00000 -0.00047 -0.00047 3.13459 D58 -3.13453 0.00002 -0.00001 0.00115 0.00114 -3.13339 D59 0.00264 0.00001 -0.00000 0.00039 0.00039 0.00303 D60 -0.00481 -0.00001 0.00001 -0.00077 -0.00076 -0.00557 D61 3.13925 -0.00000 0.00001 -0.00072 -0.00072 3.13853 D62 3.14120 0.00001 -0.00000 -0.00000 -0.00001 3.14119 D63 0.00208 0.00001 -0.00000 0.00004 0.00004 0.00211 D64 0.00644 -0.00001 0.00001 -0.00038 -0.00037 0.00607 D65 3.13677 0.00006 -0.00003 0.00302 0.00298 3.13975 D66 -3.13762 -0.00002 0.00001 -0.00043 -0.00041 -3.13803 D67 -0.00729 0.00006 -0.00003 0.00297 0.00294 -0.00435 Item Value Threshold Converged? Maximum Force 0.002648 0.000450 NO RMS Force 0.000915 0.000300 NO Maximum Displacement 0.128061 0.001800 NO RMS Displacement 0.033481 0.001200 NO Predicted change in Energy=-5.382753D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006071 0.034959 0.012557 2 6 0 0.002902 -0.019907 1.561909 3 6 0 1.329490 -0.019167 2.253222 4 6 0 2.528084 -0.322492 1.595710 5 6 0 3.731068 -0.320637 2.292096 6 6 0 3.751892 -0.008577 3.646652 7 6 0 2.564635 0.297775 4.309988 8 6 0 1.363605 0.288746 3.619821 9 1 0 0.436229 0.523867 4.124488 10 1 0 2.580349 0.543042 5.364324 11 1 0 4.690602 -0.003743 4.186342 12 1 0 4.650405 -0.565247 1.775975 13 1 0 2.537173 -0.584006 0.546164 14 8 0 -1.033470 -0.030575 2.196022 15 6 0 -1.382969 -0.127955 -0.576938 16 6 0 -1.783779 -1.373751 -1.055969 17 6 0 -3.059773 -1.554127 -1.582202 18 6 0 -3.944513 -0.483094 -1.643202 19 6 0 -3.547497 0.766649 -1.173794 20 6 0 -2.276019 0.942611 -0.640619 21 1 0 -1.970810 1.915459 -0.278593 22 1 0 -4.231494 1.605242 -1.221407 23 1 0 -4.935740 -0.618706 -2.058047 24 1 0 -3.357156 -2.527705 -1.951824 25 1 0 -1.095030 -2.210336 -1.021061 26 8 0 0.532546 1.298532 -0.404524 27 1 0 1.362200 1.467514 0.059228 28 1 0 0.621959 -0.778099 -0.363265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550350 0.000000 3 C 2.609068 1.495912 0.000000 4 C 3.009333 2.543471 1.400341 0.000000 5 C 4.391920 3.810884 2.420738 1.390010 0.000000 6 C 5.227890 4.289664 2.794601 2.408861 1.390193 7 C 5.014531 3.770323 2.419984 2.784488 2.411408 8 C 3.866882 2.486319 1.401273 2.413845 2.781921 9 H 4.164450 2.655235 2.143463 3.389232 3.863523 10 H 5.965662 4.628013 3.399953 3.867083 3.392444 11 H 6.283369 5.372378 3.877404 3.389611 2.146927 12 H 5.015243 4.684283 3.399183 2.143752 1.082310 13 H 2.671319 2.787916 2.166007 1.081674 2.131437 14 O 2.413993 1.215022 2.363680 3.623570 4.774327 15 C 1.506616 2.550878 3.921616 4.478234 5.867014 16 C 2.507281 3.446507 4.741107 5.169982 6.536982 17 C 3.793882 4.649649 6.027620 6.545242 7.914999 18 C 4.303631 5.105816 6.573618 7.239534 8.627138 19 C 3.805851 4.550613 6.012234 6.765284 8.134624 20 C 2.530442 3.312258 4.722185 5.448033 6.803067 21 H 2.735187 3.320938 4.587466 5.362973 6.642287 22 H 4.673612 5.321472 6.755464 7.572595 8.913815 23 H 5.386679 6.152465 7.628866 8.315428 9.701863 24 H 4.653580 5.470407 6.777893 7.216925 8.551311 25 H 2.701027 3.560220 4.626062 4.851639 6.151357 26 O 1.435507 2.426039 3.071655 3.257426 4.485980 27 H 1.981554 2.513596 2.650453 2.631384 3.714124 28 H 1.093950 2.159718 2.814709 2.771006 4.114216 6 7 8 9 10 6 C 0.000000 7 C 1.394076 0.000000 8 C 2.406873 1.385238 0.000000 9 H 3.391968 2.148403 1.081664 0.000000 10 H 2.151091 1.082601 2.142060 2.476855 0.000000 11 H 1.082804 2.150799 3.387536 4.287410 2.477858 12 H 2.148636 3.393592 3.864210 4.945802 4.288319 13 H 3.379302 3.865833 3.403868 4.294851 4.948410 14 O 5.000451 4.186052 2.806268 2.487249 4.840131 15 C 6.649794 6.296576 5.032901 5.083086 7.173333 16 C 7.390670 7.106068 5.876473 5.946976 7.996241 17 C 8.725160 8.353526 7.072729 7.007596 9.190392 18 C 9.351063 8.855463 7.514737 7.312395 9.629756 19 C 8.781729 8.224954 6.879394 6.633311 8.963676 20 C 7.457960 6.953866 5.641432 5.498899 7.733260 21 H 7.201304 6.651484 5.381649 5.207445 7.378284 22 H 9.488776 8.859637 7.515037 7.178830 9.534218 23 H 10.411090 9.881672 8.528974 8.269660 10.626986 24 H 9.392950 9.069798 7.826954 7.786105 9.910069 25 H 7.080109 6.935694 5.816191 6.024723 7.865280 26 O 5.337111 5.230442 4.231510 4.595795 6.167971 27 H 4.556214 4.569803 3.750643 4.274837 5.521103 28 H 5.144714 5.174050 4.189651 4.676488 6.195642 11 12 13 14 15 11 H 0.000000 12 H 2.475232 0.000000 13 H 4.269058 2.445104 0.000000 14 O 6.060289 5.724400 3.972129 0.000000 15 C 7.719620 6.490687 4.103274 2.796594 0.000000 16 C 8.442533 7.076179 4.675592 3.597573 1.393602 17 C 9.785096 8.467708 6.066043 4.549954 2.419957 18 C 10.429697 9.250412 6.842204 4.839275 2.797240 19 C 9.858542 8.813665 6.465736 4.279200 2.416969 20 C 8.528127 7.489253 5.187083 3.246159 1.395602 21 H 8.245810 7.363126 5.220101 3.284718 2.147116 22 H 10.556343 9.622029 7.330209 4.958031 3.396087 23 H 11.490737 10.324570 7.913757 5.802647 3.880296 24 H 10.431389 9.048135 6.690368 5.370270 3.398018 25 H 8.090713 6.598465 4.277154 3.886485 2.148596 26 O 6.329408 5.018467 2.909688 3.313875 2.394533 27 H 5.502357 4.229850 2.413794 3.542512 3.238237 28 H 6.152431 4.566183 2.129032 3.138342 2.118509 16 17 18 19 20 16 C 0.000000 17 C 1.391983 0.000000 18 C 2.409747 1.390538 0.000000 19 C 2.775950 2.406382 1.392776 0.000000 20 C 2.404235 2.781105 2.412815 1.389926 0.000000 21 H 3.384996 3.863064 3.392745 2.146414 1.081966 22 H 3.859155 3.388910 2.149748 1.083215 2.144825 23 H 3.392508 2.149580 1.083060 2.151355 3.394249 24 H 2.147017 1.083011 2.149574 3.390329 3.864092 25 H 1.084190 2.146090 3.389686 3.860099 3.388295 26 O 3.595948 4.735962 4.975195 4.185861 2.840855 27 H 4.383336 5.601647 5.904603 5.110448 3.741918 28 H 2.573367 3.955146 4.751624 4.519687 3.381722 21 22 23 24 25 21 H 0.000000 22 H 2.468973 0.000000 23 H 4.287104 2.478280 0.000000 24 H 4.946046 4.287100 2.479413 0.000000 25 H 4.282573 4.943296 4.284819 2.466629 0.000000 26 O 2.581327 4.843288 6.025951 5.671332 3.916794 27 H 3.379901 5.740070 6.964137 6.502186 4.553194 28 H 3.739636 5.474735 5.812548 4.627958 2.330676 26 27 28 26 O 0.000000 27 H 0.965374 0.000000 28 H 2.078964 2.401923 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 0.482447 -0.684303 0.260906 2 6 0 -0.463321 0.475539 -0.143906 3 6 0 -1.935360 0.209358 -0.142601 4 6 0 -2.472754 -1.083763 -0.143205 5 6 0 -3.849898 -1.271965 -0.156704 6 6 0 -4.703393 -0.174621 -0.161140 7 6 0 -4.178664 1.116927 -0.157586 8 6 0 -2.806522 1.306878 -0.152205 9 1 0 -2.388281 2.304408 -0.150394 10 1 0 -4.842708 1.971953 -0.158806 11 1 0 -5.775902 -0.323445 -0.167554 12 1 0 -4.254375 -2.275810 -0.166034 13 1 0 -1.830553 -1.954072 -0.155822 14 8 0 -0.026113 1.574512 -0.422091 15 6 0 1.939896 -0.351608 0.073693 16 6 0 2.605297 -0.791887 -1.068902 17 6 0 3.945088 -0.475745 -1.275377 18 6 0 4.635183 0.277303 -0.331828 19 6 0 3.978458 0.713524 0.816322 20 6 0 2.638232 0.404245 1.016411 21 1 0 2.132111 0.743540 1.910487 22 1 0 4.511769 1.298039 1.556103 23 1 0 5.679441 0.519426 -0.486487 24 1 0 4.449648 -0.825680 -2.167495 25 1 0 2.075843 -1.388401 -1.803283 26 8 0 0.251285 -1.003805 1.641183 27 1 0 -0.696058 -1.103747 1.797705 28 1 0 0.249574 -1.551166 -0.364431 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6653836 0.2520856 0.2445769 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 990.4104362825 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= 1.30D-06 NBF= 504 NBsUse= 503 1.00D-06 EigRej= 6.73D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-13362/630951/Gau-8227.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999971 0.007603 -0.000949 0.000036 Ang= 0.88 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= 14945472. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 167. Iteration 1 A*A^-1 deviation from orthogonality is 4.36D-15 for 1743 161. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 161. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2191 865. Error on total polarization charges = 0.01834 SCF Done: E(RB3LYP) = -691.367483673 A.U. after 12 cycles NFock= 12 Conv=0.77D-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 0.000680262 0.000850760 0.000217881 2 6 0.000042989 -0.000695576 -0.000470935 3 6 -0.000529989 0.000658737 -0.000127877 4 6 -0.000149611 -0.000158888 -0.000029648 5 6 0.000338633 -0.000058367 -0.000071330 6 6 0.000295192 0.000027328 0.000171658 7 6 0.000168073 -0.000022191 0.000224038 8 6 -0.000413171 0.000076680 -0.000188593 9 1 -0.000317537 0.000033382 0.000102314 10 1 -0.000018406 0.000103494 0.000316885 11 1 0.000286548 -0.000016047 0.000160078 12 1 0.000303322 -0.000104455 -0.000162156 13 1 -0.000128296 -0.000226241 -0.000610949 14 8 -0.000509389 -0.000064932 0.000524714 15 6 0.000150708 0.000292337 0.000097333 16 6 -0.000044764 -0.000210814 0.000072198 17 6 0.000052964 -0.000221999 -0.000075616 18 6 -0.000204690 0.000063287 -0.000084444 19 6 -0.000183971 0.000010191 -0.000044382 20 6 0.000341893 0.000124971 0.000074676 21 1 0.000098988 0.000252802 0.000124102 22 1 -0.000153896 0.000273242 -0.000004438 23 1 -0.000302465 -0.000051458 -0.000125437 24 1 -0.000079598 -0.000313376 -0.000101892 25 1 0.000196069 -0.000290071 0.000019151 26 8 -0.001165825 0.000969624 -0.000065526 27 1 0.000708507 -0.000504295 -0.000082454 28 1 0.000537458 -0.000798127 0.000140651 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165825 RMS 0.000339739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000852684 RMS 0.000258096 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 3 2 4 1 5 6 DE= -5.25D-04 DEPred=-5.38D-04 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 2.08D-01 DXNew= 1.2613D-01 6.2260D-01 Trust test= 9.75D-01 RLast= 2.08D-01 DXMaxT set to 1.26D-01 ITU= 1 0 0 -1 -1 0 Eigenvalues --- 0.00266 0.00562 0.00682 0.01044 0.01519 Eigenvalues --- 0.01633 0.02021 0.02091 0.02110 0.02112 Eigenvalues --- 0.02125 0.02131 0.02134 0.02136 0.02138 Eigenvalues --- 0.02144 0.02146 0.02147 0.02149 0.02150 Eigenvalues --- 0.02155 0.02169 0.03728 0.05931 0.06336 Eigenvalues --- 0.08281 0.15766 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16664 0.19065 0.19996 0.21994 Eigenvalues --- 0.22000 0.22009 0.22019 0.23460 0.23497 Eigenvalues --- 0.24418 0.24995 0.25027 0.25484 0.27604 Eigenvalues --- 0.31126 0.31496 0.33576 0.35039 0.35172 Eigenvalues --- 0.35178 0.35192 0.35211 0.35227 0.35274 Eigenvalues --- 0.35352 0.35412 0.35952 0.41005 0.41380 Eigenvalues --- 0.41854 0.41960 0.42004 0.45161 0.45718 Eigenvalues --- 0.45885 0.46210 0.46317 0.46349 0.46698 Eigenvalues --- 0.50919 0.53395 0.97718 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-1.07433448D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.40520 -0.40520 Iteration 1 RMS(Cart)= 0.02218510 RMS(Int)= 0.00019404 Iteration 2 RMS(Cart)= 0.00026646 RMS(Int)= 0.00004651 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00004651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92974 -0.00015 -0.00037 -0.00022 -0.00060 2.92914 R2 2.84709 0.00014 -0.00104 0.00115 0.00012 2.84721 R3 2.71272 0.00028 0.00075 -0.00002 0.00073 2.71345 R4 2.06727 0.00085 -0.00391 0.00530 0.00139 2.06866 R5 2.82686 -0.00025 -0.00464 0.00213 -0.00251 2.82436 R6 2.29606 0.00071 -0.00088 0.00149 0.00061 2.29667 R7 2.64626 0.00053 -0.00236 0.00294 0.00058 2.64684 R8 2.64802 0.00021 -0.00152 0.00155 0.00004 2.64806 R9 2.62674 0.00072 -0.00235 0.00345 0.00110 2.62784 R10 2.04407 0.00065 -0.00221 0.00345 0.00124 2.04531 R11 2.62708 0.00060 -0.00227 0.00303 0.00076 2.62785 R12 2.04527 0.00036 -0.00179 0.00237 0.00058 2.04585 R13 2.63442 0.00065 -0.00197 0.00302 0.00104 2.63547 R14 2.04620 0.00033 -0.00169 0.00221 0.00052 2.04672 R15 2.61772 0.00079 -0.00237 0.00353 0.00116 2.61888 R16 2.04582 0.00033 -0.00176 0.00225 0.00049 2.04631 R17 2.04405 0.00033 -0.00152 0.00208 0.00056 2.04461 R18 2.63353 0.00062 -0.00171 0.00273 0.00102 2.63455 R19 2.63731 0.00022 -0.00175 0.00170 -0.00005 2.63726 R20 2.63047 0.00043 -0.00165 0.00221 0.00055 2.63102 R21 2.04882 0.00035 -0.00179 0.00232 0.00054 2.04936 R22 2.62774 0.00057 -0.00197 0.00275 0.00077 2.62851 R23 2.04659 0.00034 -0.00169 0.00222 0.00054 2.04713 R24 2.63196 0.00050 -0.00189 0.00256 0.00067 2.63263 R25 2.04669 0.00033 -0.00171 0.00222 0.00051 2.04719 R26 2.62658 0.00056 -0.00158 0.00246 0.00088 2.62746 R27 2.04698 0.00031 -0.00166 0.00211 0.00045 2.04743 R28 2.04462 0.00030 -0.00121 0.00178 0.00057 2.04519 R29 1.82429 0.00048 -0.00259 0.00270 0.00011 1.82440 A1 1.97412 -0.00014 0.00128 -0.00239 -0.00111 1.97301 A2 1.89583 0.00029 0.00086 0.00027 0.00112 1.89695 A3 1.88988 -0.00023 0.00161 -0.00290 -0.00129 1.88859 A4 1.90118 -0.00026 -0.00006 -0.00157 -0.00163 1.89954 A5 1.88586 0.00016 -0.00099 0.00154 0.00054 1.88640 A6 1.91664 0.00020 -0.00284 0.00534 0.00250 1.91914 A7 2.05664 -0.00068 0.00251 -0.00435 -0.00215 2.05449 A8 2.11406 0.00054 -0.00281 0.00416 0.00105 2.11510 A9 2.11208 0.00013 0.00199 -0.00069 0.00100 2.11308 A10 2.14355 -0.00037 -0.00230 -0.00003 -0.00234 2.14121 A11 2.06281 0.00024 0.00214 -0.00037 0.00176 2.06457 A12 2.07679 0.00014 0.00018 0.00033 0.00051 2.07730 A13 2.10046 0.00003 -0.00027 0.00033 0.00006 2.10052 A14 2.11198 -0.00014 0.00118 -0.00179 -0.00062 2.11136 A15 2.07050 0.00011 -0.00095 0.00144 0.00048 2.07098 A16 2.09603 -0.00009 0.00022 -0.00047 -0.00025 2.09578 A17 2.08969 0.00005 -0.00011 0.00029 0.00018 2.08987 A18 2.09746 0.00004 -0.00011 0.00018 0.00007 2.09753 A19 2.09462 -0.00006 0.00015 -0.00032 -0.00018 2.09445 A20 2.09397 0.00002 0.00000 0.00005 0.00005 2.09402 A21 2.09459 0.00004 -0.00015 0.00027 0.00013 2.09472 A22 2.09427 0.00007 -0.00022 0.00060 0.00038 2.09464 A23 2.09535 -0.00001 0.00010 -0.00011 -0.00001 2.09534 A24 2.09357 -0.00006 0.00012 -0.00048 -0.00036 2.09320 A25 2.10417 -0.00010 -0.00007 -0.00047 -0.00053 2.10364 A26 2.07363 -0.00002 0.00316 -0.00219 0.00096 2.07459 A27 2.10537 0.00012 -0.00310 0.00267 -0.00043 2.10494 A28 2.08748 0.00008 -0.00207 0.00162 -0.00046 2.08703 A29 2.11731 -0.00014 0.00275 -0.00226 0.00048 2.11780 A30 2.07832 0.00006 -0.00066 0.00064 -0.00002 2.07830 A31 2.10532 0.00001 0.00014 -0.00001 0.00013 2.10545 A32 2.08979 0.00002 0.00034 -0.00005 0.00029 2.09008 A33 2.08807 -0.00003 -0.00048 0.00006 -0.00042 2.08765 A34 2.09441 -0.00005 0.00035 -0.00042 -0.00007 2.09435 A35 2.09119 0.00001 -0.00014 0.00005 -0.00009 2.09110 A36 2.09754 0.00004 -0.00022 0.00037 0.00015 2.09769 A37 2.08861 -0.00003 -0.00030 0.00009 -0.00022 2.08839 A38 2.09748 0.00001 0.00018 -0.00013 0.00006 2.09754 A39 2.09709 0.00002 0.00012 0.00004 0.00016 2.09725 A40 2.09861 0.00005 -0.00010 0.00032 0.00022 2.09883 A41 2.09423 0.00003 -0.00006 0.00031 0.00025 2.09448 A42 2.09035 -0.00008 0.00016 -0.00063 -0.00048 2.08987 A43 2.10106 -0.00004 0.00056 -0.00060 -0.00005 2.10102 A44 2.08743 -0.00001 0.00181 -0.00119 0.00062 2.08805 A45 2.09466 0.00004 -0.00235 0.00178 -0.00057 2.09409 A46 1.91449 -0.00061 0.00465 -0.00803 -0.00338 1.91110 D1 3.02771 0.00009 -0.00950 0.00811 -0.00135 3.02636 D2 -0.14427 -0.00001 0.01947 -0.02445 -0.00502 -0.14929 D3 -1.14252 -0.00013 -0.00815 0.00475 -0.00336 -1.14587 D4 1.96869 -0.00023 0.02082 -0.02781 -0.00703 1.96167 D5 0.93816 0.00014 -0.01014 0.00964 -0.00046 0.93770 D6 -2.23382 0.00004 0.01883 -0.02292 -0.00413 -2.23795 D7 -1.72099 0.00019 0.00775 0.00703 0.01478 -1.70621 D8 1.40778 0.00019 0.00890 0.00649 0.01539 1.42318 D9 2.45227 0.00010 0.00586 0.00936 0.01522 2.46749 D10 -0.70215 0.00010 0.00702 0.00881 0.01584 -0.68631 D11 0.37087 -0.00009 0.00988 0.00296 0.01284 0.38371 D12 -2.78354 -0.00008 0.01104 0.00241 0.01345 -2.77009 D13 0.85356 0.00042 0.02167 0.02031 0.04198 0.89554 D14 3.01081 0.00027 0.02375 0.01655 0.04029 3.05111 D15 -1.21026 0.00042 0.02084 0.02059 0.04143 -1.16883 D16 -0.30131 -0.00031 -0.01029 -0.03490 -0.04513 -0.34644 D17 2.84961 -0.00019 -0.01237 -0.02599 -0.03830 2.81131 D18 2.87063 -0.00022 -0.03893 -0.00247 -0.04146 2.82917 D19 -0.26164 -0.00010 -0.04101 0.00645 -0.03463 -0.29627 D20 -3.12928 0.00009 -0.00002 0.00531 0.00528 -3.12399 D21 -0.01203 0.00003 -0.00233 0.00439 0.00205 -0.00998 D22 0.00293 -0.00003 0.00209 -0.00368 -0.00159 0.00134 D23 3.12017 -0.00009 -0.00022 -0.00460 -0.00482 3.11535 D24 3.13646 -0.00008 0.00122 -0.00533 -0.00411 3.13235 D25 -0.01034 -0.00006 -0.00096 -0.00330 -0.00428 -0.01462 D26 0.00383 0.00004 -0.00076 0.00324 0.00248 0.00631 D27 3.14020 0.00006 -0.00294 0.00526 0.00231 -3.14067 D28 -0.00712 0.00000 -0.00191 0.00168 -0.00024 -0.00736 D29 3.13203 -0.00002 -0.00109 -0.00012 -0.00121 3.13081 D30 -3.12494 0.00006 0.00032 0.00262 0.00293 -3.12201 D31 0.01421 0.00004 0.00114 0.00082 0.00196 0.01617 D32 0.00459 0.00002 0.00038 0.00083 0.00121 0.00579 D33 -3.13722 -0.00001 0.00116 -0.00136 -0.00020 -3.13741 D34 -3.13455 0.00004 -0.00044 0.00263 0.00218 -3.13237 D35 0.00683 0.00001 0.00034 0.00044 0.00078 0.00761 D36 0.00214 -0.00001 0.00095 -0.00127 -0.00032 0.00183 D37 -3.13921 -0.00002 0.00131 -0.00186 -0.00056 -3.13977 D38 -3.13924 0.00002 0.00017 0.00091 0.00109 -3.13815 D39 0.00259 0.00001 0.00052 0.00033 0.00085 0.00344 D40 -0.00637 -0.00002 -0.00075 -0.00079 -0.00154 -0.00791 D41 3.14054 -0.00003 0.00147 -0.00284 -0.00138 3.13916 D42 3.13499 -0.00001 -0.00111 -0.00020 -0.00130 3.13369 D43 -0.00129 -0.00003 0.00112 -0.00225 -0.00114 -0.00243 D44 3.12076 0.00003 0.00017 0.00151 0.00168 3.12244 D45 -0.02347 0.00002 0.00012 0.00090 0.00101 -0.02246 D46 -0.00830 0.00003 -0.00099 0.00207 0.00108 -0.00722 D47 3.13065 0.00002 -0.00105 0.00146 0.00041 3.13106 D48 -3.12798 -0.00002 -0.00034 -0.00110 -0.00144 -3.12943 D49 0.02149 -0.00002 -0.00167 0.00004 -0.00164 0.01985 D50 0.00086 -0.00002 0.00079 -0.00163 -0.00084 0.00002 D51 -3.13286 -0.00002 -0.00053 -0.00050 -0.00103 -3.13389 D52 0.00883 -0.00002 0.00055 -0.00104 -0.00049 0.00833 D53 3.14042 -0.00001 0.00020 -0.00053 -0.00033 3.14010 D54 -3.13013 -0.00000 0.00060 -0.00043 0.00017 -3.12996 D55 0.00147 0.00000 0.00025 0.00009 0.00034 0.00180 D56 -0.00183 -0.00001 0.00011 -0.00045 -0.00034 -0.00217 D57 3.13459 0.00000 -0.00019 0.00029 0.00009 3.13469 D58 -3.13339 -0.00001 0.00046 -0.00097 -0.00050 -3.13389 D59 0.00303 -0.00000 0.00016 -0.00023 -0.00007 0.00296 D60 -0.00557 0.00001 -0.00031 0.00088 0.00057 -0.00500 D61 3.13853 0.00000 -0.00029 0.00031 0.00002 3.13855 D62 3.14119 0.00000 -0.00000 0.00015 0.00014 3.14134 D63 0.00211 -0.00001 0.00001 -0.00042 -0.00041 0.00170 D64 0.00607 -0.00000 -0.00015 0.00017 0.00002 0.00608 D65 3.13975 -0.00000 0.00121 -0.00099 0.00022 3.13996 D66 -3.13803 0.00001 -0.00017 0.00074 0.00057 -3.13746 D67 -0.00435 0.00001 0.00119 -0.00041 0.00077 -0.00358 Item Value Threshold Converged? Maximum Force 0.000853 0.000450 NO RMS Force 0.000258 0.000300 YES Maximum Displacement 0.095296 0.001800 NO RMS Displacement 0.022190 0.001200 NO Predicted change in Energy=-5.441315D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008293 0.054016 0.018018 2 6 0 0.000710 -0.028247 1.565840 3 6 0 1.327192 -0.022910 2.254464 4 6 0 2.520822 -0.351177 1.599253 5 6 0 3.726160 -0.350636 2.292726 6 6 0 3.753886 -0.014759 3.641865 7 6 0 2.571019 0.315376 4.302793 8 6 0 1.367436 0.306703 3.615844 9 1 0 0.443795 0.559029 4.119688 10 1 0 2.591882 0.578696 5.352940 11 1 0 4.694126 -0.011103 4.179448 12 1 0 4.641487 -0.615676 1.778930 13 1 0 2.523154 -0.634072 0.554549 14 8 0 -1.035323 -0.059475 2.200444 15 6 0 -1.383204 -0.117740 -0.573756 16 6 0 -1.772839 -1.365510 -1.058411 17 6 0 -3.046130 -1.554483 -1.588931 18 6 0 -3.939799 -0.490256 -1.648162 19 6 0 -3.554174 0.760982 -1.172232 20 6 0 -2.285105 0.945490 -0.635003 21 1 0 -1.989592 1.919775 -0.267933 22 1 0 -4.244766 1.594555 -1.218200 23 1 0 -4.929043 -0.632421 -2.066235 24 1 0 -3.334436 -2.529380 -1.963078 25 1 0 -1.077316 -2.196912 -1.025204 26 8 0 0.510268 1.333180 -0.377738 27 1 0 1.355729 1.488159 0.061847 28 1 0 0.631172 -0.744931 -0.370713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550033 0.000000 3 C 2.605979 1.494585 0.000000 4 C 3.010135 2.540937 1.400648 0.000000 5 C 4.391376 3.809366 2.421553 1.390591 0.000000 6 C 5.224078 4.289101 2.795316 2.409541 1.390597 7 C 5.008039 3.770341 2.420164 2.784949 2.412113 8 C 3.860160 2.486492 1.401292 2.414486 2.783220 9 H 4.157297 2.657698 2.144319 3.390444 3.865126 10 H 5.957986 4.628680 3.400284 3.867801 3.393399 11 H 6.279689 5.372094 3.878396 3.390621 2.147548 12 H 5.016946 4.682658 3.400302 2.144636 1.082615 13 H 2.677603 2.784323 2.166461 1.082331 2.132796 14 O 2.414675 1.215345 2.363415 3.618382 4.771270 15 C 1.506678 2.549726 3.918427 4.474135 5.863153 16 C 2.507464 3.438087 4.731586 5.150493 6.519132 17 C 3.794470 4.643836 6.020245 6.527129 7.898128 18 C 4.304547 5.105965 6.571917 7.232197 8.620732 19 C 3.806542 4.555999 6.015352 6.769313 8.139096 20 C 2.530817 3.319160 4.726045 5.456206 6.810789 21 H 2.736489 3.334489 4.597560 5.383999 6.661949 22 H 4.674312 5.329956 6.761826 7.582684 8.924462 23 H 5.387864 6.153004 7.627608 8.307550 9.694972 24 H 4.654235 5.461880 6.767631 7.191580 8.527063 25 H 2.701443 3.546655 4.611308 4.820903 6.122971 26 O 1.435894 2.427062 3.071617 3.284491 4.506504 27 H 1.979708 2.529339 2.663026 2.665374 3.738574 28 H 1.094688 2.159017 2.810215 2.758003 4.102234 6 7 8 9 10 6 C 0.000000 7 C 1.394629 0.000000 8 C 2.408144 1.385852 0.000000 9 H 3.393265 2.148947 1.081961 0.000000 10 H 2.151794 1.082859 2.142604 2.477009 0.000000 11 H 1.083079 2.151601 3.389029 4.288815 2.478785 12 H 2.149294 3.394640 3.865804 4.947696 4.289633 13 H 3.380794 3.866920 3.404741 4.296212 4.949756 14 O 5.001622 4.191191 2.812596 2.500767 4.847898 15 C 6.646184 6.293187 5.029803 5.081768 7.170221 16 C 7.379825 7.101900 5.874205 5.952313 7.996009 17 C 8.716203 8.352314 7.073419 7.016755 9.193868 18 C 9.348972 8.857406 7.517423 7.320177 9.634363 19 C 8.785502 8.227542 6.881445 6.635432 8.965774 20 C 7.462110 6.954193 5.640816 5.495756 7.731430 21 H 7.212245 6.653180 5.381019 5.198483 7.374457 22 H 9.496766 8.864117 7.518202 7.179692 9.536856 23 H 10.409475 9.885027 8.533090 8.279649 10.633686 24 H 9.379926 9.067975 7.827856 7.798291 9.914913 25 H 7.062849 6.928888 5.812420 6.031493 7.864333 26 O 5.338090 5.214402 4.211542 4.564052 6.143536 27 H 4.563601 4.564862 3.745246 4.261570 5.509162 28 H 5.136660 5.170001 4.188156 4.679650 6.193268 11 12 13 14 15 11 H 0.000000 12 H 2.476039 0.000000 13 H 4.270960 2.446790 0.000000 14 O 6.061797 5.719546 3.962562 0.000000 15 C 7.716104 6.486908 4.098696 2.796534 0.000000 16 C 8.431561 7.053817 4.646741 3.587449 1.394143 17 C 9.775878 8.445312 6.038095 4.542880 2.420771 18 C 10.427621 9.241166 6.829523 4.840797 2.798087 19 C 9.862608 8.818923 6.470074 4.288671 2.417320 20 C 8.532507 7.499466 5.198981 3.257555 1.395577 21 H 8.257092 7.388462 5.250094 3.304685 2.147720 22 H 10.564873 9.635009 7.342626 4.972269 3.396439 23 H 11.489124 10.314097 7.899604 5.804642 3.881412 24 H 10.417781 9.015555 6.651466 5.359223 3.399048 25 H 8.073148 6.562635 4.231014 3.869781 2.149495 26 O 6.330854 5.051359 2.964954 3.312909 2.393498 27 H 5.508840 4.262710 2.471740 3.561727 3.238002 28 H 6.144108 4.551955 2.109027 3.139730 2.119506 16 17 18 19 20 16 C 0.000000 17 C 1.392276 0.000000 18 C 2.410309 1.390947 0.000000 19 C 2.776342 2.406891 1.393130 0.000000 20 C 2.404664 2.781906 2.413683 1.390393 0.000000 21 H 3.385991 3.864166 3.393610 2.146736 1.082266 22 H 3.859785 3.389780 2.150420 1.083455 2.145151 23 H 3.393339 2.150204 1.083328 2.151994 3.395384 24 H 2.147464 1.083296 2.150271 3.391195 3.865177 25 H 1.084474 2.146330 3.390363 3.860774 3.389056 26 O 3.599837 4.738518 4.974132 4.180708 2.833832 27 H 4.380222 5.599920 5.906003 5.114575 3.746433 28 H 2.576299 3.957522 4.752948 4.519660 3.381131 21 22 23 24 25 21 H 0.000000 22 H 2.468721 0.000000 23 H 4.288119 2.479278 0.000000 24 H 4.947434 4.288400 2.480295 0.000000 25 H 4.284019 4.944209 4.285694 2.466725 0.000000 26 O 2.570107 4.835808 6.025007 5.675775 3.924434 27 H 3.389133 5.745901 6.965913 6.499122 4.547651 28 H 3.738934 5.474139 5.814073 4.630976 2.335710 26 27 28 26 O 0.000000 27 H 0.965431 0.000000 28 H 2.081637 2.387212 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 0.480243 -0.665887 0.301701 2 6 0 -0.463574 0.470220 -0.168479 3 6 0 -1.934140 0.203895 -0.151463 4 6 0 -2.468102 -1.090824 -0.131428 5 6 0 -3.845327 -1.283075 -0.137276 6 6 0 -4.701886 -0.187731 -0.154257 7 6 0 -4.180016 1.105448 -0.172441 8 6 0 -2.807785 1.299237 -0.175784 9 1 0 -2.392604 2.298236 -0.192102 10 1 0 -4.846261 1.959009 -0.183962 11 1 0 -5.774306 -0.339308 -0.154869 12 1 0 -4.247303 -2.288282 -0.131769 13 1 0 -1.822689 -1.959647 -0.136757 14 8 0 -0.026087 1.552959 -0.505146 15 6 0 1.937781 -0.345673 0.094037 16 6 0 2.596719 -0.837270 -1.031915 17 6 0 3.937218 -0.536115 -1.257300 18 6 0 4.634599 0.254069 -0.349554 19 6 0 3.983987 0.742469 0.781367 20 6 0 2.642958 0.447586 1.000182 21 1 0 2.142263 0.828055 1.881004 22 1 0 4.522517 1.356149 1.493586 23 1 0 5.679437 0.484933 -0.518712 24 1 0 4.436525 -0.926358 -2.135898 25 1 0 2.061934 -1.462855 -1.738125 26 8 0 0.252531 -0.904377 1.699221 27 1 0 -0.691918 -1.030159 1.854953 28 1 0 0.244808 -1.566531 -0.274279 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6634138 0.2520315 0.2449237 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 990.2885816135 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.34D-06 NBF= 504 NBsUse= 503 1.00D-06 EigRej= 7.08D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-13362/630951/Gau-8227.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999803 0.019851 -0.000248 0.000025 Ang= 2.28 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= 14918700. Iteration 1 A*A^-1 deviation from unit magnitude is 8.99D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 3.97D-15 for 1433 237. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2032 1263. Error on total polarization charges = 0.01833 SCF Done: E(RB3LYP) = -691.367566318 A.U. after 11 cycles NFock= 11 Conv=0.82D-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 0.000212457 0.000459395 -0.000298073 2 6 -0.000401527 -0.000110763 -0.000497830 3 6 0.000071274 0.000111464 0.000053822 4 6 0.000180398 -0.000042507 -0.000092717 5 6 0.000031987 -0.000031951 0.000005913 6 6 -0.000028277 -0.000001185 0.000098321 7 6 0.000152606 -0.000005072 -0.000000720 8 6 -0.000053085 0.000087402 0.000026933 9 1 -0.000180075 0.000014111 -0.000018396 10 1 0.000000376 0.000064022 0.000143133 11 1 0.000108488 0.000018758 0.000070560 12 1 0.000116044 -0.000056155 -0.000069314 13 1 -0.000071954 0.000071761 -0.000122452 14 8 -0.000114780 -0.000002667 0.000362157 15 6 -0.000012762 -0.000196175 -0.000089917 16 6 -0.000159731 -0.000069450 -0.000012437 17 6 0.000118848 -0.000066354 0.000043778 18 6 -0.000054455 0.000151036 0.000023482 19 6 -0.000114640 -0.000163693 -0.000082813 20 6 0.000109173 0.000187159 0.000029587 21 1 0.000073162 0.000034905 0.000036106 22 1 -0.000082867 0.000116686 0.000002785 23 1 -0.000125679 -0.000017175 -0.000062096 24 1 -0.000031663 -0.000131221 -0.000040788 25 1 0.000111671 -0.000133665 0.000015797 26 8 -0.000795896 0.000150412 0.000568627 27 1 0.000774666 -0.000304281 -0.000070501 28 1 0.000166243 -0.000134797 -0.000022948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000795896 RMS 0.000194670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000598331 RMS 0.000140371 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 3 2 4 1 5 6 7 DE= -8.26D-05 DEPred=-5.44D-05 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 2.1213D-01 3.4373D-01 Trust test= 1.52D+00 RLast= 1.15D-01 DXMaxT set to 2.12D-01 ITU= 1 1 0 0 -1 -1 0 Eigenvalues --- 0.00157 0.00396 0.00705 0.00961 0.01520 Eigenvalues --- 0.01683 0.02023 0.02100 0.02111 0.02119 Eigenvalues --- 0.02125 0.02131 0.02135 0.02138 0.02140 Eigenvalues --- 0.02146 0.02147 0.02149 0.02150 0.02155 Eigenvalues --- 0.02158 0.02172 0.03826 0.05962 0.06428 Eigenvalues --- 0.08266 0.15867 0.15996 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16469 0.19881 0.20475 0.21995 Eigenvalues --- 0.21999 0.22010 0.22063 0.23463 0.23503 Eigenvalues --- 0.24624 0.24962 0.25014 0.26523 0.27610 Eigenvalues --- 0.31471 0.31822 0.33777 0.35033 0.35172 Eigenvalues --- 0.35177 0.35191 0.35211 0.35226 0.35311 Eigenvalues --- 0.35397 0.35435 0.35772 0.41281 0.41802 Eigenvalues --- 0.41856 0.41963 0.42099 0.45164 0.45702 Eigenvalues --- 0.45889 0.46198 0.46340 0.46361 0.46683 Eigenvalues --- 0.49586 0.53328 0.97344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-1.55633280D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.94542 -0.35271 -0.59271 Iteration 1 RMS(Cart)= 0.03064984 RMS(Int)= 0.00077753 Iteration 2 RMS(Cart)= 0.00159876 RMS(Int)= 0.00006129 Iteration 3 RMS(Cart)= 0.00000290 RMS(Int)= 0.00006125 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92914 -0.00005 -0.00111 0.00012 -0.00100 2.92814 R2 2.84721 0.00024 -0.00141 0.00198 0.00057 2.84778 R3 2.71345 -0.00028 0.00179 -0.00155 0.00024 2.71368 R4 2.06866 0.00020 -0.00440 0.00467 0.00027 2.06893 R5 2.82436 0.00034 -0.00916 0.00528 -0.00388 2.82047 R6 2.29667 0.00029 -0.00070 0.00131 0.00060 2.29727 R7 2.64684 0.00025 -0.00290 0.00299 0.00009 2.64693 R8 2.64806 0.00012 -0.00219 0.00174 -0.00044 2.64762 R9 2.62784 0.00021 -0.00240 0.00293 0.00053 2.62837 R10 2.04531 0.00010 -0.00206 0.00265 0.00059 2.04590 R11 2.62785 0.00023 -0.00259 0.00286 0.00026 2.62811 R12 2.04585 0.00015 -0.00208 0.00228 0.00021 2.04605 R13 2.63547 0.00010 -0.00190 0.00228 0.00038 2.63585 R14 2.04672 0.00013 -0.00198 0.00212 0.00014 2.04686 R15 2.61888 0.00025 -0.00237 0.00304 0.00067 2.61955 R16 2.04631 0.00015 -0.00212 0.00227 0.00015 2.04646 R17 2.04461 0.00015 -0.00168 0.00203 0.00034 2.04495 R18 2.63455 0.00022 -0.00153 0.00237 0.00085 2.63539 R19 2.63726 0.00012 -0.00260 0.00196 -0.00064 2.63661 R20 2.63102 0.00008 -0.00189 0.00183 -0.00006 2.63096 R21 2.04936 0.00017 -0.00211 0.00237 0.00027 2.04963 R22 2.62851 0.00025 -0.00216 0.00263 0.00048 2.62899 R23 2.04713 0.00014 -0.00196 0.00215 0.00020 2.04733 R24 2.63263 0.00006 -0.00213 0.00200 -0.00013 2.63250 R25 2.04719 0.00014 -0.00203 0.00218 0.00016 2.04735 R26 2.62746 0.00025 -0.00147 0.00228 0.00081 2.62827 R27 2.04743 0.00014 -0.00200 0.00213 0.00014 2.04757 R28 2.04519 0.00007 -0.00124 0.00145 0.00021 2.04540 R29 1.82440 0.00060 -0.00369 0.00386 0.00017 1.82457 A1 1.97301 0.00001 0.00082 -0.00143 -0.00062 1.97240 A2 1.89695 -0.00046 0.00232 -0.00428 -0.00195 1.89500 A3 1.88859 0.00014 0.00114 -0.00087 0.00027 1.88887 A4 1.89954 0.00041 -0.00163 0.00249 0.00085 1.90040 A5 1.88640 -0.00010 -0.00093 0.00115 0.00021 1.88661 A6 1.91914 0.00000 -0.00179 0.00310 0.00131 1.92045 A7 2.05449 -0.00013 0.00164 -0.00320 -0.00196 2.05253 A8 2.11510 0.00035 -0.00312 0.00468 0.00115 2.11626 A9 2.11308 -0.00022 0.00385 -0.00265 0.00080 2.11388 A10 2.14121 0.00016 -0.00558 0.00250 -0.00309 2.13812 A11 2.06457 -0.00017 0.00479 -0.00245 0.00234 2.06690 A12 2.07730 0.00000 0.00075 -0.00006 0.00068 2.07798 A13 2.10052 -0.00003 -0.00033 0.00015 -0.00018 2.10034 A14 2.11136 -0.00007 0.00114 -0.00187 -0.00074 2.11062 A15 2.07098 0.00010 -0.00094 0.00177 0.00082 2.07180 A16 2.09578 0.00000 0.00008 -0.00024 -0.00015 2.09562 A17 2.08987 -0.00001 0.00001 0.00007 0.00008 2.08995 A18 2.09753 0.00001 -0.00010 0.00017 0.00008 2.09761 A19 2.09445 0.00001 0.00005 -0.00012 -0.00008 2.09437 A20 2.09402 0.00001 0.00005 0.00008 0.00013 2.09415 A21 2.09472 -0.00002 -0.00010 0.00005 -0.00005 2.09467 A22 2.09464 -0.00000 0.00003 0.00025 0.00027 2.09492 A23 2.09534 0.00001 0.00014 -0.00004 0.00010 2.09544 A24 2.09320 -0.00001 -0.00017 -0.00021 -0.00038 2.09283 A25 2.10364 0.00002 -0.00060 0.00002 -0.00058 2.10306 A26 2.07459 -0.00011 0.00553 -0.00366 0.00186 2.07645 A27 2.10494 0.00010 -0.00493 0.00365 -0.00129 2.10365 A28 2.08703 0.00013 -0.00346 0.00250 -0.00096 2.08607 A29 2.11780 -0.00014 0.00447 -0.00320 0.00128 2.11907 A30 2.07830 0.00001 -0.00099 0.00067 -0.00031 2.07798 A31 2.10545 -0.00001 0.00033 -0.00014 0.00019 2.10564 A32 2.09008 0.00000 0.00077 -0.00027 0.00050 2.09059 A33 2.08765 0.00001 -0.00111 0.00041 -0.00070 2.08696 A34 2.09435 0.00001 0.00045 -0.00031 0.00014 2.09449 A35 2.09110 -0.00001 -0.00028 0.00005 -0.00023 2.09087 A36 2.09769 0.00000 -0.00018 0.00026 0.00009 2.09778 A37 2.08839 -0.00000 -0.00064 0.00021 -0.00044 2.08795 A38 2.09754 0.00001 0.00032 -0.00011 0.00021 2.09774 A39 2.09725 -0.00000 0.00032 -0.00009 0.00023 2.09748 A40 2.09883 0.00002 0.00007 0.00024 0.00031 2.09914 A41 2.09448 0.00001 0.00016 0.00018 0.00034 2.09482 A42 2.08987 -0.00003 -0.00022 -0.00042 -0.00064 2.08923 A43 2.10102 -0.00003 0.00077 -0.00066 0.00011 2.10113 A44 2.08805 -0.00005 0.00323 -0.00203 0.00119 2.08925 A45 2.09409 0.00008 -0.00398 0.00268 -0.00130 2.09279 A46 1.91110 -0.00033 0.00360 -0.00767 -0.00407 1.90703 D1 3.02636 0.00007 -0.01517 0.05085 0.03573 3.06209 D2 -0.14929 -0.00007 0.02373 0.01199 0.03566 -0.11363 D3 -1.14587 0.00028 -0.01509 0.05009 0.03505 -1.11082 D4 1.96167 0.00014 0.02381 0.01122 0.03498 1.99665 D5 0.93770 0.00010 -0.01527 0.05088 0.03567 0.97336 D6 -2.23795 -0.00004 0.02363 0.01202 0.03559 -2.20236 D7 -1.70621 -0.00006 0.02530 0.00634 0.03164 -1.67457 D8 1.42318 -0.00007 0.02758 0.00417 0.03175 1.45492 D9 2.46749 0.00023 0.02297 0.01095 0.03392 2.50141 D10 -0.68631 0.00021 0.02524 0.00878 0.03402 -0.65229 D11 0.38371 0.00005 0.02660 0.00515 0.03175 0.41546 D12 -2.77009 0.00003 0.02887 0.00298 0.03185 -2.73824 D13 0.89554 0.00029 0.07138 0.01775 0.08913 0.98467 D14 3.05111 0.00027 0.07283 0.01486 0.08768 3.13879 D15 -1.16883 0.00040 0.06966 0.01954 0.08921 -1.07962 D16 -0.34644 -0.00008 -0.05772 -0.00597 -0.06360 -0.41004 D17 2.81131 -0.00011 -0.05431 -0.00489 -0.05911 2.75220 D18 2.82917 0.00005 -0.09615 0.03270 -0.06353 2.76564 D19 -0.29627 0.00002 -0.09273 0.03378 -0.05904 -0.35531 D20 -3.12399 0.00002 0.00497 0.00167 0.00662 -3.11737 D21 -0.00998 0.00003 -0.00147 0.00378 0.00230 -0.00768 D22 0.00134 0.00005 0.00156 0.00056 0.00211 0.00345 D23 3.11535 0.00006 -0.00488 0.00268 -0.00220 3.11315 D24 3.13235 0.00001 -0.00210 -0.00111 -0.00322 3.12913 D25 -0.01462 0.00001 -0.00545 0.00078 -0.00470 -0.01932 D26 0.00631 -0.00002 0.00124 -0.00009 0.00114 0.00745 D27 -3.14067 -0.00002 -0.00211 0.00180 -0.00033 -3.14100 D28 -0.00736 -0.00004 -0.00303 -0.00040 -0.00342 -0.01079 D29 3.13081 -0.00002 -0.00274 -0.00052 -0.00326 3.12755 D30 -3.12201 -0.00004 0.00324 -0.00241 0.00082 -3.12118 D31 0.01617 -0.00003 0.00352 -0.00253 0.00099 0.01716 D32 0.00579 0.00000 0.00170 -0.00024 0.00146 0.00726 D33 -3.13741 0.00002 0.00151 0.00008 0.00159 -3.13582 D34 -3.13237 -0.00001 0.00141 -0.00011 0.00130 -3.13107 D35 0.00761 0.00001 0.00123 0.00020 0.00143 0.00904 D36 0.00183 0.00003 0.00109 0.00070 0.00179 0.00361 D37 -3.13977 0.00002 0.00138 0.00008 0.00146 -3.13831 D38 -3.13815 0.00001 0.00127 0.00039 0.00166 -3.13649 D39 0.00344 0.00000 0.00157 -0.00023 0.00133 0.00477 D40 -0.00791 -0.00002 -0.00256 -0.00053 -0.00309 -0.01100 D41 3.13916 -0.00001 0.00085 -0.00243 -0.00161 3.13756 D42 3.13369 -0.00001 -0.00285 0.00008 -0.00277 3.13092 D43 -0.00243 -0.00001 0.00056 -0.00182 -0.00128 -0.00371 D44 3.12244 -0.00002 0.00184 -0.00091 0.00092 3.12336 D45 -0.02246 -0.00000 0.00113 -0.00026 0.00086 -0.02160 D46 -0.00722 -0.00000 -0.00044 0.00124 0.00081 -0.00642 D47 3.13106 0.00001 -0.00114 0.00189 0.00075 3.13181 D48 -3.12943 0.00001 -0.00187 0.00074 -0.00113 -3.13056 D49 0.01985 0.00001 -0.00399 0.00219 -0.00181 0.01804 D50 0.00002 -0.00001 0.00037 -0.00141 -0.00104 -0.00102 D51 -3.13389 -0.00000 -0.00175 0.00004 -0.00171 -3.13560 D52 0.00833 0.00001 0.00033 -0.00021 0.00012 0.00845 D53 3.14010 0.00001 -0.00002 0.00012 0.00010 3.14019 D54 -3.12996 -0.00001 0.00104 -0.00086 0.00018 -3.12978 D55 0.00180 -0.00001 0.00069 -0.00053 0.00015 0.00196 D56 -0.00217 -0.00001 -0.00015 -0.00067 -0.00082 -0.00299 D57 3.13469 -0.00001 -0.00019 -0.00022 -0.00041 3.13427 D58 -3.13389 -0.00001 0.00020 -0.00100 -0.00079 -3.13468 D59 0.00296 -0.00001 0.00016 -0.00055 -0.00039 0.00257 D60 -0.00500 0.00000 0.00009 0.00050 0.00059 -0.00441 D61 3.13855 0.00000 -0.00041 0.00052 0.00011 3.13866 D62 3.14134 0.00000 0.00013 0.00005 0.00018 3.14152 D63 0.00170 0.00000 -0.00037 0.00007 -0.00030 0.00141 D64 0.00608 0.00001 -0.00020 0.00055 0.00035 0.00643 D65 3.13996 0.00000 0.00197 -0.00093 0.00103 3.14100 D66 -3.13746 0.00000 0.00029 0.00053 0.00082 -3.13664 D67 -0.00358 0.00000 0.00247 -0.00095 0.00151 -0.00207 Item Value Threshold Converged? Maximum Force 0.000598 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.233568 0.001800 NO RMS Displacement 0.030553 0.001200 NO Predicted change in Energy=-7.796994D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010004 0.047432 0.024266 2 6 0 0.002142 -0.085874 1.567980 3 6 0 1.326478 -0.045820 2.255132 4 6 0 2.522595 -0.373066 1.603853 5 6 0 3.728899 -0.348149 2.295762 6 6 0 3.755020 0.015201 3.637938 7 6 0 2.569531 0.346739 4.293872 8 6 0 1.364493 0.310115 3.609690 9 1 0 0.439499 0.562131 4.111591 10 1 0 2.589101 0.632764 5.338174 11 1 0 4.695896 0.039317 4.174026 12 1 0 4.646061 -0.615501 1.786224 13 1 0 2.525214 -0.677687 0.564953 14 8 0 -1.031274 -0.183074 2.200784 15 6 0 -1.385151 -0.115388 -0.570249 16 6 0 -1.778946 -1.360196 -1.060413 17 6 0 -3.051622 -1.542201 -1.594749 18 6 0 -3.941103 -0.474074 -1.652750 19 6 0 -3.551595 0.773530 -1.170685 20 6 0 -2.282857 0.951068 -0.629234 21 1 0 -1.986165 1.923120 -0.256903 22 1 0 -4.238285 1.610493 -1.215205 23 1 0 -4.929812 -0.610661 -2.074150 24 1 0 -3.342739 -2.514838 -1.972882 25 1 0 -1.087267 -2.195042 -1.028715 26 8 0 0.497663 1.343998 -0.326931 27 1 0 1.378054 1.455168 0.053571 28 1 0 0.634995 -0.733233 -0.391896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549506 0.000000 3 C 2.602238 1.492531 0.000000 4 C 3.014294 2.537016 1.400696 0.000000 5 C 4.392673 3.806202 2.421711 1.390874 0.000000 6 C 5.218723 4.287078 2.795298 2.409797 1.390734 7 C 4.997312 3.769500 2.419865 2.785054 2.412354 8 C 3.848832 2.486240 1.401058 2.414812 2.783907 9 H 4.144055 2.661043 2.145408 3.391553 3.866005 10 H 5.944374 4.628517 3.399977 3.867980 3.393760 11 H 6.274238 5.370147 3.878451 3.391030 2.147810 12 H 5.022243 4.679116 3.400595 2.145028 1.082724 13 H 2.691741 2.778884 2.166316 1.082642 2.133812 14 O 2.415234 1.215663 2.362369 3.608657 4.763981 15 C 1.506980 2.549014 3.916701 4.479241 5.867002 16 C 2.507410 3.421202 4.729068 5.155191 6.528745 17 C 3.794678 4.631329 6.019011 6.532214 7.908053 18 C 4.305565 5.106171 6.572849 7.238443 8.627603 19 C 3.807623 4.568140 6.016906 6.775583 8.141254 20 C 2.531695 3.335299 4.726590 5.461902 6.810637 21 H 2.739064 3.364464 4.600070 5.391085 6.658583 22 H 4.675234 5.348364 6.764111 7.588880 8.924080 23 H 5.388965 6.153428 7.629082 8.313995 9.702490 24 H 4.654133 5.442959 6.765630 7.195997 8.539551 25 H 2.701472 3.518270 4.607490 4.825051 6.136662 26 O 1.436019 2.425028 3.047224 3.282771 4.492524 27 H 1.977191 2.561518 2.665050 2.656273 3.715622 28 H 1.094830 2.158863 2.820894 2.770518 4.116314 6 7 8 9 10 6 C 0.000000 7 C 1.394830 0.000000 8 C 2.408815 1.386205 0.000000 9 H 3.393546 2.148641 1.082141 0.000000 10 H 2.152105 1.082940 2.142761 2.475941 0.000000 11 H 1.083153 2.151813 3.389698 4.288840 2.479114 12 H 2.149555 3.395024 3.866586 4.948668 4.290175 13 H 3.381678 3.867331 3.404915 4.297207 4.950253 14 O 5.001332 4.198514 2.822755 2.523823 4.859621 15 C 6.644339 6.285917 5.021303 5.070306 7.159880 16 C 7.388572 7.105720 5.872053 5.946971 7.999603 17 C 8.725645 8.357112 7.072434 7.012735 9.198568 18 C 9.352062 8.855756 7.513825 7.313756 9.630248 19 C 8.779780 8.216552 6.872747 6.623893 8.949481 20 C 7.452554 6.938866 5.628717 5.480686 7.710205 21 H 7.195217 6.629397 5.364628 5.178791 7.341864 22 H 9.486353 8.848355 7.507444 7.166274 9.513987 23 H 10.413738 9.884759 8.530658 8.274559 10.631213 24 H 9.394710 9.078314 7.829655 7.797043 9.927017 25 H 7.078881 6.939939 5.813926 6.029574 7.877147 26 O 5.300591 5.161297 4.161405 4.507236 6.080575 27 H 4.535544 4.541849 3.735949 4.259804 5.483614 28 H 5.151143 5.183165 4.199218 4.690158 6.206302 11 12 13 14 15 11 H 0.000000 12 H 2.476463 0.000000 13 H 4.272161 2.448134 0.000000 14 O 6.061651 5.708852 3.945781 0.000000 15 C 7.714351 6.494506 4.110453 2.794357 0.000000 16 C 8.442842 7.066728 4.651175 3.546835 1.394591 17 C 9.787951 8.458373 6.042582 4.509446 2.421264 18 C 10.431330 9.251266 6.839073 4.837511 2.798813 19 C 9.855258 8.824641 6.484295 4.316702 2.417473 20 C 8.520891 7.503232 5.215024 3.295716 1.395235 21 H 8.236005 7.389546 5.271829 3.374625 2.148236 22 H 10.551398 9.638218 7.358645 5.017050 3.396323 23 H 11.494191 10.324721 7.908651 5.801421 3.882220 24 H 10.436850 9.031019 6.651963 5.310319 3.399543 25 H 8.093568 6.579505 4.229913 3.805367 2.150323 26 O 6.291738 5.051165 2.998939 3.325498 2.394577 27 H 5.476391 4.239060 2.475188 3.619284 3.238996 28 H 6.159172 4.565821 2.119334 3.130674 2.120031 16 17 18 19 20 16 C 0.000000 17 C 1.392244 0.000000 18 C 2.410601 1.391199 0.000000 19 C 2.776190 2.406743 1.393061 0.000000 20 C 2.404534 2.782015 2.414207 1.390822 0.000000 21 H 3.386552 3.864386 3.393628 2.146422 1.082378 22 H 3.859703 3.389942 2.150624 1.083528 2.145205 23 H 3.393732 2.150625 1.083411 2.152141 3.396049 24 H 2.147381 1.083401 2.150637 3.391239 3.865391 25 H 1.084616 2.145993 3.390506 3.860762 3.389251 26 O 3.610210 4.747097 4.976527 4.175386 2.824371 27 H 4.374229 5.596713 5.909901 5.124927 3.758006 28 H 2.582074 3.961366 4.753692 4.517121 3.377433 21 22 23 24 25 21 H 0.000000 22 H 2.467413 0.000000 23 H 4.288063 2.479822 0.000000 24 H 4.947762 4.288873 2.480916 0.000000 25 H 4.285203 4.944269 4.285831 2.465944 0.000000 26 O 2.551409 4.825894 6.027516 5.687571 3.940724 27 H 3.410769 5.759964 6.970223 6.492561 4.535766 28 H 3.734289 5.469895 5.814815 4.636378 2.347042 26 27 28 26 O 0.000000 27 H 0.965520 0.000000 28 H 2.082780 2.353652 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 0.478196 -0.665028 0.297377 2 6 0 -0.462199 0.454987 -0.214669 3 6 0 -1.931935 0.199602 -0.166654 4 6 0 -2.471272 -1.093029 -0.153648 5 6 0 -3.849547 -1.279112 -0.137501 6 6 0 -4.701016 -0.179623 -0.121201 7 6 0 -4.173131 1.111428 -0.129800 8 6 0 -2.800024 1.299294 -0.158927 9 1 0 -2.381827 2.297306 -0.169557 10 1 0 -4.835181 1.968284 -0.114044 11 1 0 -5.774063 -0.326142 -0.103224 12 1 0 -4.256206 -2.282561 -0.140734 13 1 0 -1.829274 -1.964198 -0.185540 14 8 0 -0.021729 1.517731 -0.607602 15 6 0 1.937548 -0.344187 0.101571 16 6 0 2.603331 -0.831004 -1.022985 17 6 0 3.945706 -0.530907 -1.238189 18 6 0 4.638865 0.253355 -0.321728 19 6 0 3.981275 0.737390 0.806945 20 6 0 2.637906 0.443738 1.015549 21 1 0 2.132920 0.822429 1.894824 22 1 0 4.515691 1.346522 1.526243 23 1 0 5.685323 0.483101 -0.482734 24 1 0 4.449816 -0.917445 -2.115810 25 1 0 2.072640 -1.452172 -1.736364 26 8 0 0.230269 -0.865963 1.697487 27 1 0 -0.704271 -1.069508 1.829517 28 1 0 0.253885 -1.581184 -0.258497 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6731704 0.2518425 0.2452799 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 990.4681409041 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= 1.36D-06 NBF= 504 NBsUse= 503 1.00D-06 EigRej= 7.15D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-13362/630951/Gau-8227.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999997 0.002489 0.000547 0.000304 Ang= 0.29 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14838528. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 750 736. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1503 747. Error on total polarization charges = 0.01831 SCF Done: E(RB3LYP) = -691.367635997 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 0.000049208 0.000855979 -0.000504139 2 6 -0.001412119 -0.000235013 -0.000627631 3 6 0.000910260 -0.000056095 0.000417009 4 6 0.000321359 -0.000013693 0.000075227 5 6 -0.000110669 -0.000005772 -0.000034927 6 6 -0.000203091 0.000059297 0.000148661 7 6 0.000252642 -0.000044945 -0.000120739 8 6 0.000064945 0.000055047 0.000156858 9 1 -0.000172446 -0.000039720 -0.000142365 10 1 0.000016709 0.000025179 0.000093892 11 1 0.000058120 0.000025150 0.000036847 12 1 0.000058406 -0.000023521 -0.000040765 13 1 -0.000059879 0.000098753 -0.000014346 14 8 0.000226888 0.000260452 0.000321315 15 6 -0.000005873 -0.000639439 -0.000235204 16 6 -0.000186788 0.000030476 -0.000053466 17 6 0.000180827 -0.000006034 0.000071138 18 6 0.000000764 0.000205482 0.000091789 19 6 -0.000049096 -0.000232814 -0.000079056 20 6 -0.000105099 0.000349851 0.000067296 21 1 0.000163254 -0.000044978 -0.000009049 22 1 -0.000074198 0.000052710 0.000008815 23 1 -0.000064052 -0.000009761 -0.000036839 24 1 -0.000020393 -0.000060698 -0.000024993 25 1 0.000086899 -0.000034886 0.000030276 26 8 -0.000526972 -0.000486420 0.000492305 27 1 0.000471584 -0.000070597 -0.000054205 28 1 0.000128808 -0.000013989 -0.000033704 ------------------------------------------------------------------- Cartesian Forces: Max 0.001412119 RMS 0.000286657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001275423 RMS 0.000171396 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 3 2 4 1 5 6 7 8 DE= -6.97D-05 DEPred=-7.80D-05 R= 8.94D-01 TightC=F SS= 1.41D+00 RLast= 2.30D-01 DXNew= 3.5676D-01 6.8925D-01 Trust test= 8.94D-01 RLast= 2.30D-01 DXMaxT set to 3.57D-01 ITU= 1 1 1 0 0 -1 -1 0 Eigenvalues --- 0.00197 0.00370 0.00699 0.00933 0.01520 Eigenvalues --- 0.01681 0.02028 0.02100 0.02112 0.02122 Eigenvalues --- 0.02125 0.02130 0.02135 0.02139 0.02141 Eigenvalues --- 0.02146 0.02147 0.02149 0.02150 0.02155 Eigenvalues --- 0.02158 0.02172 0.03714 0.05990 0.06424 Eigenvalues --- 0.08241 0.15818 0.15992 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16558 0.19838 0.20416 0.21994 Eigenvalues --- 0.21999 0.22012 0.22064 0.23472 0.23505 Eigenvalues --- 0.24391 0.24950 0.25063 0.26354 0.27679 Eigenvalues --- 0.31426 0.32139 0.33870 0.35030 0.35171 Eigenvalues --- 0.35176 0.35191 0.35210 0.35225 0.35297 Eigenvalues --- 0.35396 0.35410 0.35897 0.41300 0.41834 Eigenvalues --- 0.41851 0.41976 0.42111 0.45165 0.45704 Eigenvalues --- 0.45890 0.46175 0.46314 0.46372 0.46709 Eigenvalues --- 0.50187 0.53215 0.97505 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 RFO step: Lambda=-2.76476276D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.10128 0.25348 -0.43614 0.08138 Iteration 1 RMS(Cart)= 0.00465639 RMS(Int)= 0.00006379 Iteration 2 RMS(Cart)= 0.00007137 RMS(Int)= 0.00000771 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92814 0.00026 -0.00024 0.00096 0.00072 2.92886 R2 2.84778 0.00018 0.00031 0.00032 0.00063 2.84841 R3 2.71368 -0.00063 0.00013 -0.00153 -0.00140 2.71229 R4 2.06893 0.00010 0.00131 -0.00069 0.00062 2.06955 R5 2.82047 0.00128 -0.00035 0.00330 0.00295 2.82343 R6 2.29727 -0.00005 0.00045 -0.00033 0.00013 2.29740 R7 2.64693 0.00012 0.00069 -0.00033 0.00036 2.64730 R8 2.64762 0.00005 0.00027 -0.00022 0.00006 2.64767 R9 2.62837 -0.00001 0.00092 -0.00069 0.00023 2.62860 R10 2.04590 -0.00001 0.00094 -0.00065 0.00029 2.04619 R11 2.62811 0.00013 0.00075 -0.00032 0.00043 2.62854 R12 2.04605 0.00008 0.00059 -0.00026 0.00033 2.04638 R13 2.63585 -0.00017 0.00080 -0.00094 -0.00014 2.63571 R14 2.04686 0.00007 0.00054 -0.00024 0.00029 2.04716 R15 2.61955 0.00012 0.00095 -0.00044 0.00052 2.62007 R16 2.04646 0.00010 0.00054 -0.00018 0.00037 2.04683 R17 2.04495 0.00007 0.00054 -0.00021 0.00032 2.04528 R18 2.63539 -0.00005 0.00079 -0.00062 0.00017 2.63556 R19 2.63661 0.00017 0.00027 0.00001 0.00028 2.63689 R20 2.63096 -0.00007 0.00052 -0.00060 -0.00007 2.63089 R21 2.04963 0.00008 0.00058 -0.00023 0.00035 2.04997 R22 2.62899 0.00017 0.00072 -0.00019 0.00052 2.62951 R23 2.04733 0.00007 0.00055 -0.00025 0.00030 2.04763 R24 2.63250 -0.00010 0.00060 -0.00071 -0.00011 2.63239 R25 2.04735 0.00007 0.00054 -0.00023 0.00031 2.04766 R26 2.62827 0.00009 0.00071 -0.00027 0.00045 2.62872 R27 2.04757 0.00009 0.00051 -0.00017 0.00034 2.04791 R28 2.04540 0.00000 0.00047 -0.00033 0.00013 2.04553 R29 1.82457 0.00040 0.00058 0.00017 0.00075 1.82532 A1 1.97240 0.00001 -0.00071 0.00058 -0.00013 1.97226 A2 1.89500 -0.00032 0.00003 -0.00188 -0.00185 1.89315 A3 1.88887 0.00011 -0.00075 0.00102 0.00026 1.88913 A4 1.90040 0.00033 -0.00048 0.00202 0.00154 1.90193 A5 1.88661 -0.00008 0.00041 -0.00026 0.00016 1.88677 A6 1.92045 -0.00004 0.00159 -0.00156 0.00003 1.92048 A7 2.05253 0.00016 -0.00146 0.00125 -0.00017 2.05237 A8 2.11626 0.00036 0.00105 0.00060 0.00171 2.11796 A9 2.11388 -0.00053 0.00003 -0.00178 -0.00170 2.11218 A10 2.13812 0.00046 -0.00068 0.00154 0.00084 2.13896 A11 2.06690 -0.00039 0.00043 -0.00121 -0.00079 2.06612 A12 2.07798 -0.00007 0.00021 -0.00027 -0.00006 2.07793 A13 2.10034 -0.00002 0.00006 -0.00011 -0.00006 2.10028 A14 2.11062 -0.00006 -0.00053 -0.00010 -0.00064 2.10998 A15 2.07180 0.00008 0.00045 0.00027 0.00071 2.07251 A16 2.09562 0.00003 -0.00015 0.00019 0.00004 2.09567 A17 2.08995 -0.00003 0.00009 -0.00016 -0.00007 2.08988 A18 2.09761 -0.00001 0.00005 -0.00003 0.00002 2.09763 A19 2.09437 0.00002 -0.00010 0.00011 0.00000 2.09438 A20 2.09415 -0.00000 0.00003 0.00002 0.00005 2.09420 A21 2.09467 -0.00002 0.00007 -0.00012 -0.00005 2.09461 A22 2.09492 -0.00003 0.00021 -0.00025 -0.00004 2.09488 A23 2.09544 -0.00000 -0.00001 0.00000 -0.00001 2.09542 A24 2.09283 0.00003 -0.00019 0.00025 0.00006 2.09289 A25 2.10306 0.00007 -0.00023 0.00033 0.00010 2.10316 A26 2.07645 -0.00025 -0.00010 -0.00096 -0.00107 2.07539 A27 2.10365 0.00019 0.00034 0.00063 0.00097 2.10462 A28 2.08607 0.00026 0.00016 0.00065 0.00081 2.08687 A29 2.11907 -0.00034 -0.00025 -0.00084 -0.00109 2.11798 A30 2.07798 0.00007 0.00009 0.00018 0.00027 2.07825 A31 2.10564 -0.00005 0.00004 -0.00021 -0.00018 2.10546 A32 2.09059 -0.00003 0.00009 -0.00018 -0.00010 2.09049 A33 2.08696 0.00008 -0.00012 0.00040 0.00027 2.08723 A34 2.09449 0.00003 -0.00008 0.00016 0.00008 2.09458 A35 2.09087 -0.00001 -0.00003 -0.00003 -0.00005 2.09082 A36 2.09778 -0.00002 0.00011 -0.00013 -0.00003 2.09775 A37 2.08795 0.00003 -0.00006 0.00009 0.00003 2.08799 A38 2.09774 -0.00002 0.00000 -0.00003 -0.00002 2.09772 A39 2.09748 -0.00002 0.00006 -0.00007 -0.00001 2.09747 A40 2.09914 -0.00002 0.00013 -0.00011 0.00002 2.09915 A41 2.09482 -0.00000 0.00014 -0.00011 0.00003 2.09485 A42 2.08923 0.00002 -0.00027 0.00022 -0.00005 2.08918 A43 2.10113 -0.00006 -0.00012 -0.00011 -0.00022 2.10091 A44 2.08925 -0.00013 -0.00002 -0.00061 -0.00063 2.08862 A45 2.09279 0.00020 0.00014 0.00071 0.00085 2.09364 A46 1.90703 -0.00003 -0.00255 0.00131 -0.00124 1.90579 D1 3.06209 0.00001 0.00505 -0.00392 0.00112 3.06321 D2 -0.11363 -0.00014 -0.00208 -0.00173 -0.00380 -0.11743 D3 -1.11082 0.00021 0.00400 -0.00230 0.00169 -1.10913 D4 1.99665 0.00005 -0.00313 -0.00011 -0.00324 1.99341 D5 0.97336 0.00004 0.00549 -0.00465 0.00083 0.97419 D6 -2.20236 -0.00012 -0.00164 -0.00246 -0.00410 -2.20646 D7 -1.67457 -0.00005 0.00689 0.00265 0.00954 -1.66502 D8 1.45492 -0.00008 0.00689 0.00122 0.00810 1.46303 D9 2.50141 0.00012 0.00766 0.00324 0.01090 2.51231 D10 -0.65229 0.00010 0.00765 0.00181 0.00946 -0.64282 D11 0.41546 0.00003 0.00579 0.00411 0.00990 0.42535 D12 -2.73824 0.00000 0.00578 0.00268 0.00846 -2.72978 D13 0.98467 0.00012 0.01957 0.00995 0.02952 1.01419 D14 3.13879 0.00013 0.01841 0.01075 0.02915 -3.11525 D15 -1.07962 0.00021 0.01955 0.01073 0.03028 -1.04934 D16 -0.41004 0.00004 -0.02038 0.01361 -0.00679 -0.41682 D17 2.75220 0.00000 -0.01709 0.01020 -0.00690 2.74530 D18 2.76564 0.00018 -0.01332 0.01137 -0.00195 2.76369 D19 -0.35531 0.00014 -0.01003 0.00796 -0.00206 -0.35738 D20 -3.11737 -0.00002 0.00255 -0.00221 0.00033 -3.11705 D21 -0.00768 0.00003 0.00143 -0.00031 0.00112 -0.00656 D22 0.00345 0.00002 -0.00077 0.00121 0.00044 0.00389 D23 3.11315 0.00006 -0.00189 0.00311 0.00123 3.11437 D24 3.12913 0.00003 -0.00203 0.00232 0.00028 3.12941 D25 -0.01932 0.00004 -0.00180 0.00227 0.00046 -0.01886 D26 0.00745 -0.00001 0.00115 -0.00099 0.00016 0.00761 D27 -3.14100 -0.00000 0.00138 -0.00104 0.00034 -3.14066 D28 -0.01079 -0.00001 -0.00005 -0.00062 -0.00067 -0.01146 D29 3.12755 0.00001 -0.00054 0.00033 -0.00021 3.12734 D30 -3.12118 -0.00005 0.00106 -0.00248 -0.00142 -3.12260 D31 0.01716 -0.00003 0.00057 -0.00153 -0.00096 0.01620 D32 0.00726 -0.00000 0.00050 -0.00019 0.00031 0.00757 D33 -3.13582 0.00001 -0.00014 0.00080 0.00066 -3.13516 D34 -3.13107 -0.00002 0.00100 -0.00115 -0.00015 -3.13122 D35 0.00904 -0.00000 0.00035 -0.00016 0.00020 0.00923 D36 0.00361 0.00000 -0.00012 0.00040 0.00028 0.00390 D37 -3.13831 0.00000 -0.00031 0.00049 0.00018 -3.13813 D38 -3.13649 -0.00001 0.00052 -0.00058 -0.00006 -3.13655 D39 0.00477 -0.00001 0.00033 -0.00050 -0.00017 0.00460 D40 -0.01100 0.00000 -0.00071 0.00019 -0.00052 -0.01152 D41 3.13756 -0.00001 -0.00095 0.00025 -0.00069 3.13686 D42 3.13092 0.00000 -0.00052 0.00011 -0.00041 3.13051 D43 -0.00371 -0.00001 -0.00076 0.00017 -0.00059 -0.00430 D44 3.12336 -0.00004 0.00065 -0.00214 -0.00148 3.12188 D45 -0.02160 -0.00002 0.00042 -0.00147 -0.00105 -0.02264 D46 -0.00642 -0.00001 0.00066 -0.00073 -0.00006 -0.00648 D47 3.13181 0.00000 0.00043 -0.00006 0.00037 3.13218 D48 -3.13056 0.00004 -0.00056 0.00246 0.00190 -3.12866 D49 0.01804 0.00004 -0.00043 0.00220 0.00177 0.01982 D50 -0.00102 0.00002 -0.00056 0.00103 0.00047 -0.00054 D51 -3.13560 0.00002 -0.00043 0.00078 0.00034 -3.13525 D52 0.00845 -0.00000 -0.00027 -0.00010 -0.00037 0.00809 D53 3.14019 0.00000 -0.00015 0.00019 0.00004 3.14024 D54 -3.12978 -0.00002 -0.00004 -0.00076 -0.00080 -3.13058 D55 0.00196 -0.00001 0.00008 -0.00047 -0.00039 0.00157 D56 -0.00299 0.00001 -0.00023 0.00062 0.00039 -0.00259 D57 3.13427 0.00000 0.00003 0.00008 0.00011 3.13439 D58 -3.13468 0.00000 -0.00035 0.00033 -0.00002 -3.13471 D59 0.00257 -0.00001 -0.00010 -0.00021 -0.00030 0.00227 D60 -0.00441 -0.00000 0.00033 -0.00032 0.00001 -0.00440 D61 3.13866 -0.00000 0.00008 -0.00003 0.00005 3.13871 D62 3.14152 0.00001 0.00007 0.00022 0.00029 -3.14138 D63 0.00141 0.00001 -0.00018 0.00050 0.00033 0.00173 D64 0.00643 -0.00001 0.00007 -0.00052 -0.00045 0.00598 D65 3.14100 -0.00001 -0.00006 -0.00027 -0.00033 3.14067 D66 -3.13664 -0.00002 0.00032 -0.00080 -0.00048 -3.13712 D67 -0.00207 -0.00002 0.00019 -0.00055 -0.00036 -0.00243 Item Value Threshold Converged? Maximum Force 0.001275 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.021318 0.001800 NO RMS Displacement 0.004659 0.001200 NO Predicted change in Energy=-1.377630D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010644 0.050470 0.023458 2 6 0 0.002112 -0.091722 1.566755 3 6 0 1.327735 -0.049328 2.254680 4 6 0 2.525171 -0.374660 1.604452 5 6 0 3.730853 -0.347645 2.297606 6 6 0 3.755206 0.016683 3.639786 7 6 0 2.568665 0.346682 4.294439 8 6 0 1.364035 0.307280 3.609138 9 1 0 0.437417 0.557332 4.109393 10 1 0 2.586893 0.633626 5.338714 11 1 0 4.695721 0.043029 4.176716 12 1 0 4.649052 -0.613731 1.788904 13 1 0 2.528664 -0.678625 0.565201 14 8 0 -1.030029 -0.192470 2.201210 15 6 0 -1.385625 -0.113926 -0.571852 16 6 0 -1.780241 -1.359768 -1.058973 17 6 0 -3.053365 -1.542262 -1.591971 18 6 0 -3.942730 -0.473752 -1.651327 19 6 0 -3.552358 0.774714 -1.172370 20 6 0 -2.282785 0.953084 -0.632546 21 1 0 -1.984475 1.925645 -0.262640 22 1 0 -4.238949 1.611935 -1.217923 23 1 0 -4.931979 -0.610891 -2.071696 24 1 0 -3.345278 -2.515743 -1.967763 25 1 0 -1.088801 -2.194978 -1.025442 26 8 0 0.493127 1.350448 -0.317572 27 1 0 1.383933 1.450253 0.042290 28 1 0 0.637493 -0.725408 -0.397615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549886 0.000000 3 C 2.603761 1.494094 0.000000 4 C 3.018382 2.539154 1.400889 0.000000 5 C 4.396481 3.808301 2.421944 1.390994 0.000000 6 C 5.221168 4.288931 2.795620 2.410129 1.390961 7 C 4.998186 3.770896 2.420196 2.785365 2.412491 8 C 3.848740 2.487040 1.401087 2.414963 2.784039 9 H 4.141562 2.660033 2.144916 3.391468 3.866300 10 H 5.944680 4.629785 3.400466 3.868484 3.394094 11 H 6.276901 5.372153 3.878928 3.391504 2.148174 12 H 5.027000 4.681442 3.400977 2.145239 1.082898 13 H 2.696877 2.780473 2.166237 1.082797 2.134487 14 O 2.416769 1.215730 2.362711 3.609537 4.764386 15 C 1.507313 2.549499 3.918645 4.483147 5.870840 16 C 2.508366 3.417480 4.728326 5.157601 6.531706 17 C 3.795333 4.627910 6.018273 6.534560 7.910849 18 C 4.305928 5.105269 6.573799 7.241799 8.630982 19 C 3.807660 4.570314 6.019886 6.779982 8.145280 20 C 2.531340 3.339056 4.730408 5.466581 6.814803 21 H 2.737543 3.370902 4.605231 5.395770 6.662408 22 H 4.675229 5.351959 6.768067 7.593792 8.928418 23 H 5.389491 6.152489 7.630001 8.317389 9.705914 24 H 4.655126 5.438172 6.763822 7.197717 8.541994 25 H 2.702711 3.511874 4.604635 4.826043 6.138759 26 O 1.435280 2.423146 3.045065 3.286240 4.495058 27 H 1.976004 2.571208 2.673307 2.659527 3.718458 28 H 1.095156 2.159633 2.822798 2.773919 4.120170 6 7 8 9 10 6 C 0.000000 7 C 1.394758 0.000000 8 C 2.408959 1.386479 0.000000 9 H 3.394194 2.149612 1.082313 0.000000 10 H 2.152192 1.083134 2.143203 2.477357 0.000000 11 H 1.083309 2.151844 3.390001 4.289778 2.479153 12 H 2.149917 3.395307 3.866892 4.949134 4.290635 13 H 3.382444 3.867825 3.404985 4.296766 4.950941 14 O 5.001172 4.197963 2.821977 2.521262 4.858857 15 C 6.647036 6.287238 5.021825 5.068345 7.160623 16 C 7.390137 7.105208 5.869990 5.941825 7.998493 17 C 8.726868 8.356145 7.070061 7.007097 9.196814 18 C 9.353856 8.855705 7.512939 7.309906 9.629275 19 C 8.782479 8.218037 6.874026 6.622883 8.950113 20 C 7.455669 6.941144 5.631008 5.481068 7.711794 21 H 7.198402 6.632585 5.368639 5.181941 7.344514 22 H 9.489398 8.850458 7.509732 7.166651 9.515182 23 H 10.415472 9.884548 8.529637 8.270491 10.629979 24 H 9.395460 9.076529 7.826169 7.790020 9.924404 25 H 7.079562 6.938172 5.810080 6.022548 7.874910 26 O 5.299129 5.156167 4.155206 4.497795 6.073818 27 H 4.540929 4.549971 3.745556 4.270191 5.492368 28 H 5.154749 5.185960 4.200997 4.690264 6.209074 11 12 13 14 15 11 H 0.000000 12 H 2.476925 0.000000 13 H 4.273168 2.449022 0.000000 14 O 6.061543 5.709590 3.946792 0.000000 15 C 7.717273 6.499254 4.115025 2.796872 0.000000 16 C 8.445020 7.071265 4.654950 3.543190 1.394680 17 C 9.789751 8.462843 6.046346 4.506002 2.421186 18 C 10.433407 9.255998 6.843530 4.837870 2.798844 19 C 9.857936 8.829499 6.489235 4.321878 2.417650 20 C 8.523893 7.507909 5.219877 3.303312 1.395382 21 H 8.238759 7.393304 5.275980 3.386434 2.148041 22 H 10.554237 9.643192 7.363883 5.024293 3.396684 23 H 11.496212 10.329589 7.913218 5.801553 3.882414 24 H 10.438372 9.035459 6.655382 5.304556 3.399638 25 H 8.095173 6.583605 4.232674 3.797996 2.150494 26 O 6.290451 5.056378 3.006632 3.323381 2.395571 27 H 5.481031 4.239304 2.473048 3.631348 3.239487 28 H 6.163134 4.570115 2.122671 3.133455 2.120678 16 17 18 19 20 16 C 0.000000 17 C 1.392205 0.000000 18 C 2.410864 1.391477 0.000000 19 C 2.776557 2.406956 1.393003 0.000000 20 C 2.404928 2.782273 2.414372 1.391057 0.000000 21 H 3.386709 3.864715 3.394160 2.147209 1.082448 22 H 3.860250 3.390351 2.150738 1.083707 2.145537 23 H 3.394095 2.150995 1.083574 2.152218 3.396381 24 H 2.147445 1.083559 2.151002 3.391554 3.865807 25 H 1.084799 2.146277 3.391056 3.861317 3.389729 26 O 3.614298 4.750733 4.978296 4.174697 2.821842 27 H 4.372756 5.596031 5.911300 5.128227 3.761303 28 H 2.585584 3.964362 4.755372 4.517240 3.376470 21 22 23 24 25 21 H 0.000000 22 H 2.468528 0.000000 23 H 4.288879 2.479955 0.000000 24 H 4.948248 4.289363 2.481307 0.000000 25 H 4.285281 4.945004 4.286490 2.466282 0.000000 26 O 2.544087 4.824059 6.029559 5.692444 3.946343 27 H 3.415428 5.764640 6.971944 6.491139 4.532348 28 H 3.731087 5.469530 5.816759 4.640381 2.352423 26 27 28 26 O 0.000000 27 H 0.965918 0.000000 28 H 2.082408 2.341835 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 0.479093 -0.666156 0.298483 2 6 0 -0.460943 0.452761 -0.217758 3 6 0 -1.932330 0.198052 -0.168158 4 6 0 -2.473764 -1.093936 -0.157888 5 6 0 -3.852439 -1.277832 -0.140532 6 6 0 -4.702268 -0.176868 -0.119478 7 6 0 -4.172375 1.113300 -0.124893 8 6 0 -2.798747 1.299060 -0.155934 9 1 0 -2.377922 2.296170 -0.164793 10 1 0 -4.833164 1.971293 -0.105269 11 1 0 -5.775673 -0.321707 -0.099946 12 1 0 -4.260741 -2.280791 -0.146106 13 1 0 -1.832504 -1.965750 -0.192152 14 8 0 -0.022128 1.516286 -0.610637 15 6 0 1.938912 -0.346128 0.102261 16 6 0 2.603222 -0.826621 -1.025991 17 6 0 3.945202 -0.524964 -1.241229 18 6 0 4.639436 0.254879 -0.321397 19 6 0 3.983331 0.732451 0.810817 20 6 0 2.640213 0.436909 1.019932 21 1 0 2.135644 0.809954 1.901942 22 1 0 4.518567 1.338124 1.532692 23 1 0 5.685752 0.485876 -0.482631 24 1 0 4.448305 -0.906506 -2.121803 25 1 0 2.071340 -1.443694 -1.742309 26 8 0 0.228137 -0.861053 1.698149 27 1 0 -0.701670 -1.089760 1.825228 28 1 0 0.254725 -1.584515 -0.254367 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6731095 0.2516676 0.2452396 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 990.2959108782 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= 1.37D-06 NBF= 504 NBsUse= 503 1.00D-06 EigRej= 7.19D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-13362/630951/Gau-8227.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.001043 -0.000023 0.000102 Ang= -0.12 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= 14945472. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 154. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 281 234. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 154. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 2039 1273. Error on total polarization charges = 0.01832 SCF Done: E(RB3LYP) = -691.367655453 A.U. after 10 cycles NFock= 10 Conv=0.57D-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 0.000061772 0.000093478 -0.000450981 2 6 -0.000878144 0.000151042 -0.000017077 3 6 0.000621868 -0.000167122 0.000161064 4 6 0.000074730 0.000061078 0.000099386 5 6 -0.000105215 0.000021206 -0.000053917 6 6 -0.000132739 0.000028813 0.000043058 7 6 0.000074035 -0.000023854 -0.000085967 8 6 0.000026809 0.000001757 0.000080700 9 1 -0.000006714 -0.000033393 -0.000089155 10 1 0.000003733 -0.000010171 -0.000029590 11 1 -0.000029760 0.000004894 -0.000025101 12 1 -0.000034322 0.000011080 0.000019809 13 1 0.000010283 0.000034116 0.000064262 14 8 0.000326109 0.000142421 -0.000109282 15 6 -0.000005844 -0.000332448 -0.000077153 16 6 -0.000050865 0.000026873 0.000012292 17 6 0.000068958 0.000027196 0.000044856 18 6 0.000039176 0.000080418 0.000043339 19 6 0.000016203 -0.000086635 -0.000036844 20 6 -0.000113843 0.000146636 0.000027219 21 1 0.000054103 -0.000071727 -0.000032263 22 1 0.000003661 -0.000038152 0.000001655 23 1 0.000037823 -0.000004659 0.000018104 24 1 0.000004491 0.000041714 0.000006574 25 1 -0.000005813 0.000039949 0.000009894 26 8 -0.000049304 -0.000266378 0.000512959 27 1 0.000030233 0.000009406 -0.000188644 28 1 -0.000041424 0.000112463 0.000050803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000878144 RMS 0.000164400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000529181 RMS 0.000087130 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 3 2 4 5 6 7 8 9 DE= -1.95D-05 DEPred=-1.38D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 5.81D-02 DXNew= 6.0000D-01 1.7437D-01 Trust test= 1.41D+00 RLast= 5.81D-02 DXMaxT set to 3.57D-01 ITU= 1 1 1 1 0 0 -1 -1 0 Eigenvalues --- 0.00176 0.00333 0.00694 0.00759 0.01518 Eigenvalues --- 0.01671 0.02023 0.02098 0.02112 0.02116 Eigenvalues --- 0.02126 0.02130 0.02135 0.02138 0.02143 Eigenvalues --- 0.02146 0.02147 0.02149 0.02150 0.02154 Eigenvalues --- 0.02158 0.02173 0.03858 0.06060 0.06470 Eigenvalues --- 0.08238 0.15651 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16028 0.16744 0.19366 0.20147 0.21993 Eigenvalues --- 0.22001 0.22014 0.22047 0.23356 0.23520 Eigenvalues --- 0.24260 0.24984 0.25422 0.25982 0.27771 Eigenvalues --- 0.31152 0.31760 0.33791 0.35038 0.35172 Eigenvalues --- 0.35179 0.35194 0.35211 0.35229 0.35323 Eigenvalues --- 0.35394 0.35417 0.36196 0.40949 0.41598 Eigenvalues --- 0.41864 0.41958 0.42022 0.45167 0.45730 Eigenvalues --- 0.45870 0.46204 0.46321 0.46349 0.46695 Eigenvalues --- 0.52468 0.53979 0.98871 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 RFO step: Lambda=-1.99785834D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.72215 -2.00000 0.25274 0.07503 -0.04992 Iteration 1 RMS(Cart)= 0.01231717 RMS(Int)= 0.00010645 Iteration 2 RMS(Cart)= 0.00013132 RMS(Int)= 0.00000574 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92886 0.00004 0.00148 -0.00133 0.00016 2.92902 R2 2.84841 -0.00003 0.00080 -0.00089 -0.00009 2.84832 R3 2.71229 -0.00032 -0.00239 0.00053 -0.00186 2.71042 R4 2.06955 -0.00012 0.00047 -0.00084 -0.00036 2.06918 R5 2.82343 0.00053 0.00566 -0.00255 0.00311 2.82653 R6 2.29740 -0.00035 -0.00007 -0.00045 -0.00053 2.29687 R7 2.64730 -0.00012 0.00030 -0.00061 -0.00031 2.64699 R8 2.64767 -0.00007 0.00003 -0.00035 -0.00032 2.64735 R9 2.62860 -0.00017 -0.00007 -0.00024 -0.00032 2.62828 R10 2.04619 -0.00007 0.00004 -0.00005 -0.00001 2.04618 R11 2.62854 -0.00004 0.00037 -0.00022 0.00015 2.62869 R12 2.04638 -0.00004 0.00027 -0.00025 0.00002 2.04640 R13 2.63571 -0.00017 -0.00061 0.00019 -0.00042 2.63529 R14 2.04716 -0.00004 0.00025 -0.00024 0.00001 2.04717 R15 2.62007 -0.00009 0.00038 -0.00028 0.00010 2.62017 R16 2.04683 -0.00003 0.00036 -0.00032 0.00004 2.04687 R17 2.04528 -0.00004 0.00026 -0.00026 -0.00000 2.04527 R18 2.63556 -0.00015 -0.00018 -0.00006 -0.00024 2.63532 R19 2.63689 0.00004 0.00044 -0.00021 0.00023 2.63712 R20 2.63089 -0.00012 -0.00033 -0.00004 -0.00037 2.63051 R21 2.04997 -0.00004 0.00029 -0.00024 0.00004 2.05002 R22 2.62951 -0.00003 0.00051 -0.00030 0.00021 2.62972 R23 2.04763 -0.00004 0.00024 -0.00025 -0.00002 2.04761 R24 2.63239 -0.00013 -0.00040 0.00002 -0.00038 2.63202 R25 2.04766 -0.00004 0.00026 -0.00028 -0.00002 2.04764 R26 2.62872 -0.00007 0.00033 -0.00022 0.00010 2.62882 R27 2.04791 -0.00003 0.00033 -0.00030 0.00003 2.04794 R28 2.04553 -0.00006 0.00000 -0.00015 -0.00014 2.04539 R29 1.82532 -0.00004 0.00093 -0.00092 0.00001 1.82533 A1 1.97226 -0.00005 0.00013 -0.00151 -0.00138 1.97088 A2 1.89315 -0.00022 -0.00256 -0.00125 -0.00382 1.88933 A3 1.88913 0.00010 0.00061 0.00088 0.00149 1.89062 A4 1.90193 0.00021 0.00244 -0.00048 0.00195 1.90389 A5 1.88677 -0.00004 0.00007 0.00048 0.00055 1.88732 A6 1.92048 0.00001 -0.00072 0.00202 0.00130 1.92177 A7 2.05237 0.00006 0.00062 -0.00077 -0.00018 2.05218 A8 2.11796 0.00005 0.00225 -0.00118 0.00103 2.11900 A9 2.11218 -0.00012 -0.00293 0.00200 -0.00096 2.11122 A10 2.13896 0.00021 0.00209 -0.00089 0.00120 2.14016 A11 2.06612 -0.00022 -0.00178 0.00031 -0.00147 2.06465 A12 2.07793 0.00001 -0.00028 0.00057 0.00030 2.07822 A13 2.10028 -0.00002 -0.00008 -0.00011 -0.00019 2.10010 A14 2.10998 0.00002 -0.00073 0.00063 -0.00009 2.10989 A15 2.07251 0.00000 0.00087 -0.00056 0.00031 2.07282 A16 2.09567 0.00001 0.00015 -0.00014 0.00001 2.09568 A17 2.08988 -0.00001 -0.00015 0.00017 0.00002 2.08990 A18 2.09763 -0.00001 0.00000 -0.00004 -0.00003 2.09760 A19 2.09438 0.00002 0.00005 0.00005 0.00011 2.09448 A20 2.09420 -0.00002 0.00005 -0.00020 -0.00015 2.09405 A21 2.09461 -0.00000 -0.00010 0.00014 0.00004 2.09465 A22 2.09488 -0.00003 -0.00019 0.00005 -0.00014 2.09474 A23 2.09542 0.00001 -0.00004 0.00010 0.00006 2.09548 A24 2.09289 0.00002 0.00023 -0.00015 0.00008 2.09297 A25 2.10316 0.00001 0.00034 -0.00042 -0.00009 2.10307 A26 2.07539 -0.00009 -0.00199 0.00101 -0.00098 2.07441 A27 2.10462 0.00008 0.00166 -0.00058 0.00107 2.10570 A28 2.08687 0.00006 0.00141 -0.00106 0.00036 2.08723 A29 2.11798 -0.00011 -0.00191 0.00104 -0.00088 2.11710 A30 2.07825 0.00005 0.00047 0.00003 0.00050 2.07875 A31 2.10546 -0.00004 -0.00034 -0.00003 -0.00037 2.10509 A32 2.09049 -0.00001 -0.00027 0.00025 -0.00002 2.09047 A33 2.08723 0.00004 0.00062 -0.00022 0.00040 2.08763 A34 2.09458 0.00002 0.00015 -0.00002 0.00012 2.09470 A35 2.09082 0.00000 -0.00004 0.00009 0.00005 2.09087 A36 2.09775 -0.00002 -0.00010 -0.00007 -0.00017 2.09758 A37 2.08799 0.00003 0.00015 0.00004 0.00019 2.08817 A38 2.09772 -0.00002 -0.00008 -0.00014 -0.00021 2.09751 A39 2.09747 -0.00001 -0.00007 0.00009 0.00002 2.09749 A40 2.09915 -0.00002 -0.00007 -0.00003 -0.00010 2.09905 A41 2.09485 -0.00001 -0.00006 0.00002 -0.00004 2.09481 A42 2.08918 0.00003 0.00013 0.00001 0.00014 2.08933 A43 2.10091 -0.00004 -0.00035 0.00001 -0.00033 2.10057 A44 2.08862 -0.00005 -0.00121 0.00058 -0.00063 2.08799 A45 2.09364 0.00009 0.00155 -0.00060 0.00096 2.09459 A46 1.90579 0.00015 -0.00035 0.00059 0.00025 1.90604 D1 3.06321 -0.00005 -0.00914 -0.00280 -0.01193 3.05128 D2 -0.11743 -0.00006 -0.01394 -0.00122 -0.01516 -0.13260 D3 -1.10913 0.00003 -0.00775 -0.00526 -0.01300 -1.12213 D4 1.99341 0.00002 -0.01255 -0.00367 -0.01623 1.97718 D5 0.97419 -0.00003 -0.00972 -0.00305 -0.01277 0.96142 D6 -2.20646 -0.00004 -0.01452 -0.00147 -0.01600 -2.22245 D7 -1.66502 -0.00006 0.00823 0.00357 0.01180 -1.65323 D8 1.46303 -0.00007 0.00585 0.00418 0.01003 1.47305 D9 2.51231 0.00011 0.00969 0.00648 0.01617 2.52848 D10 -0.64282 0.00010 0.00731 0.00709 0.01440 -0.62842 D11 0.42535 0.00000 0.00912 0.00405 0.01318 0.43853 D12 -2.72978 -0.00001 0.00674 0.00466 0.01140 -2.71838 D13 1.01419 0.00012 0.02769 0.01423 0.04192 1.05612 D14 -3.11525 0.00004 0.02776 0.01128 0.03903 -3.07621 D15 -1.04934 0.00012 0.02889 0.01275 0.04164 -1.00769 D16 -0.41682 0.00009 0.00585 0.00316 0.00902 -0.40780 D17 2.74530 0.00007 0.00398 0.00330 0.00728 2.75258 D18 2.76369 0.00009 0.01054 0.00165 0.01219 2.77588 D19 -0.35738 0.00007 0.00867 0.00179 0.01045 -0.34693 D20 -3.11705 -0.00002 -0.00141 -0.00007 -0.00148 -3.11853 D21 -0.00656 -0.00001 0.00095 -0.00148 -0.00053 -0.00709 D22 0.00389 -0.00000 0.00046 -0.00021 0.00025 0.00413 D23 3.11437 0.00002 0.00282 -0.00162 0.00120 3.11557 D24 3.12941 0.00002 0.00164 -0.00029 0.00135 3.13076 D25 -0.01886 0.00003 0.00209 -0.00019 0.00190 -0.01696 D26 0.00761 -0.00001 -0.00020 -0.00014 -0.00034 0.00728 D27 -3.14066 0.00000 0.00026 -0.00004 0.00021 -3.14045 D28 -0.01146 0.00001 -0.00044 0.00040 -0.00003 -0.01149 D29 3.12734 0.00001 0.00044 -0.00051 -0.00007 3.12727 D30 -3.12260 -0.00001 -0.00271 0.00176 -0.00096 -3.12356 D31 0.01620 -0.00001 -0.00184 0.00085 -0.00099 0.01520 D32 0.00757 -0.00000 0.00015 -0.00024 -0.00009 0.00748 D33 -3.13516 -0.00000 0.00084 -0.00069 0.00015 -3.13501 D34 -3.13122 -0.00000 -0.00073 0.00067 -0.00006 -3.13128 D35 0.00923 -0.00000 -0.00004 0.00023 0.00019 0.00942 D36 0.00390 -0.00000 0.00011 -0.00011 0.00000 0.00390 D37 -3.13813 -0.00000 0.00007 0.00008 0.00015 -3.13798 D38 -3.13655 -0.00001 -0.00058 0.00034 -0.00024 -3.13680 D39 0.00460 -0.00000 -0.00062 0.00053 -0.00010 0.00451 D40 -0.01152 0.00001 -0.00009 0.00030 0.00021 -0.01131 D41 3.13686 0.00000 -0.00053 0.00020 -0.00034 3.13653 D42 3.13051 0.00001 -0.00005 0.00012 0.00007 3.13058 D43 -0.00430 0.00000 -0.00049 0.00001 -0.00048 -0.00478 D44 3.12188 -0.00001 -0.00283 0.00151 -0.00132 3.12056 D45 -0.02264 -0.00001 -0.00205 0.00080 -0.00126 -0.02390 D46 -0.00648 -0.00000 -0.00048 0.00091 0.00042 -0.00606 D47 3.13218 0.00000 0.00029 0.00019 0.00049 3.13267 D48 -3.12866 0.00001 0.00358 -0.00220 0.00138 -3.12728 D49 0.01982 0.00002 0.00339 -0.00112 0.00227 0.02209 D50 -0.00054 0.00000 0.00122 -0.00160 -0.00038 -0.00092 D51 -3.13525 0.00001 0.00103 -0.00052 0.00051 -3.13474 D52 0.00809 -0.00000 -0.00059 0.00022 -0.00037 0.00771 D53 3.14024 -0.00000 0.00008 -0.00046 -0.00037 3.13987 D54 -3.13058 -0.00000 -0.00136 0.00093 -0.00044 -3.13102 D55 0.00157 -0.00000 -0.00069 0.00026 -0.00044 0.00113 D56 -0.00259 0.00000 0.00093 -0.00066 0.00027 -0.00232 D57 3.13439 0.00000 0.00028 -0.00001 0.00028 3.13466 D58 -3.13471 0.00001 0.00025 0.00002 0.00027 -3.13444 D59 0.00227 0.00000 -0.00039 0.00067 0.00028 0.00255 D60 -0.00440 -0.00000 -0.00020 -0.00003 -0.00023 -0.00463 D61 3.13871 0.00000 0.00001 0.00014 0.00015 3.13886 D62 -3.14138 -0.00000 0.00045 -0.00068 -0.00024 3.14157 D63 0.00173 0.00000 0.00066 -0.00051 0.00015 0.00188 D64 0.00598 0.00000 -0.00088 0.00117 0.00029 0.00627 D65 3.14067 -0.00001 -0.00071 0.00010 -0.00061 3.14006 D66 -3.13712 -0.00000 -0.00110 0.00100 -0.00010 -3.13722 D67 -0.00243 -0.00001 -0.00092 -0.00008 -0.00099 -0.00343 Item Value Threshold Converged? Maximum Force 0.000529 0.000450 NO RMS Force 0.000087 0.000300 YES Maximum Displacement 0.044545 0.001800 NO RMS Displacement 0.012340 0.001200 NO Predicted change in Energy=-9.234163D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011047 0.062848 0.022317 2 6 0 0.000578 -0.080794 1.565572 3 6 0 1.327929 -0.047383 2.254234 4 6 0 2.525191 -0.369231 1.602309 5 6 0 3.730258 -0.348760 2.296421 6 6 0 3.754081 0.005590 3.641362 7 6 0 2.567739 0.332177 4.297607 8 6 0 1.363538 0.299350 3.611096 9 1 0 0.436228 0.546348 4.111585 10 1 0 2.585628 0.611474 5.343981 11 1 0 4.694342 0.026949 4.178968 12 1 0 4.648533 -0.612159 1.786436 13 1 0 2.528883 -0.664568 0.560581 14 8 0 -1.031486 -0.172252 2.201024 15 6 0 -1.385106 -0.108847 -0.572939 16 6 0 -1.778325 -1.359585 -1.048132 17 6 0 -3.051208 -1.548025 -1.579118 18 6 0 -3.941756 -0.480930 -1.648009 19 6 0 -3.552768 0.772225 -1.180900 20 6 0 -2.283245 0.956927 -0.642950 21 1 0 -1.984762 1.932886 -0.282473 22 1 0 -4.240463 1.608124 -1.233897 23 1 0 -4.930970 -0.623179 -2.066737 24 1 0 -3.342350 -2.525101 -1.946054 25 1 0 -1.085941 -2.193684 -1.006653 26 8 0 0.484946 1.366670 -0.311208 27 1 0 1.388269 1.457014 0.018717 28 1 0 0.642104 -0.707809 -0.400088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549969 0.000000 3 C 2.605084 1.495738 0.000000 4 C 3.019200 2.541302 1.400724 0.000000 5 C 4.397538 3.810047 2.421527 1.390827 0.000000 6 C 5.222734 4.290122 2.795200 2.410062 1.391041 7 C 5.000077 3.771587 2.420034 2.785393 2.412440 8 C 3.850292 2.487235 1.400916 2.414884 2.783843 9 H 4.141973 2.658060 2.144155 3.390947 3.866093 10 H 5.946748 4.630128 3.400358 3.868533 3.394090 11 H 6.278513 5.373348 3.878513 3.391364 2.148161 12 H 5.027866 4.683440 3.400620 2.145110 1.082909 13 H 2.696313 2.782647 2.166026 1.082790 2.134521 14 O 2.417298 1.215451 2.363316 3.612093 4.765970 15 C 1.507265 2.548360 3.918832 4.482179 5.870072 16 C 2.508475 3.410462 4.719779 5.150329 6.523212 17 C 3.795008 4.621173 6.010271 6.527423 7.902299 18 C 4.305364 5.101883 6.571533 7.238677 8.627619 19 C 3.807195 4.571326 6.024376 6.781649 8.148058 20 C 2.530779 3.342198 4.737393 5.470004 6.819600 21 H 2.735962 3.378129 4.618470 5.402946 6.672186 22 H 4.674817 5.354989 6.776043 7.597899 8.934481 23 H 5.388916 6.148822 7.627329 8.313887 9.702027 24 H 4.655055 5.429670 6.752259 7.187954 8.529762 25 H 2.702983 3.501596 4.589855 4.814103 6.124527 26 O 1.434294 2.419104 3.048222 3.292036 4.502719 27 H 1.975297 2.585208 2.695252 2.671240 3.732783 28 H 1.094963 2.160676 2.819919 2.769521 4.115432 6 7 8 9 10 6 C 0.000000 7 C 1.394534 0.000000 8 C 2.408715 1.386533 0.000000 9 H 3.394361 2.150305 1.082313 0.000000 10 H 2.152044 1.083156 2.143319 2.478500 0.000000 11 H 1.083313 2.151670 3.389829 4.290205 2.479032 12 H 2.149978 3.395210 3.866707 4.948936 4.290569 13 H 3.382519 3.867864 3.404822 4.295946 4.951002 14 O 5.000786 4.195775 2.819016 2.514123 4.855504 15 C 6.647155 6.288219 5.022730 5.068659 7.162090 16 C 7.379876 7.094170 5.859332 5.929545 7.986756 17 C 8.716598 8.345275 7.059823 6.995192 9.185132 18 C 9.350939 8.853531 7.510870 7.307186 9.627461 19 C 8.788173 8.226073 6.881635 6.631252 8.959900 20 C 7.463892 6.952083 5.641661 5.492696 7.724545 21 H 7.214241 6.653169 5.388825 5.204942 7.368282 22 H 9.499948 8.864377 7.522744 7.181434 9.531910 23 H 10.411909 9.881710 8.526996 8.267180 10.627433 24 H 9.379922 9.059607 7.810558 7.772157 9.905737 25 H 7.061633 6.918419 5.791267 6.001761 7.853654 26 O 5.306844 5.162303 4.158794 4.498489 6.079831 27 H 4.563688 4.578788 3.774385 4.299682 5.523317 28 H 5.150404 5.182468 4.198147 4.687269 6.205813 11 12 13 14 15 11 H 0.000000 12 H 2.476846 0.000000 13 H 4.273188 2.449160 0.000000 14 O 6.061110 5.712094 3.950906 0.000000 15 C 7.717432 6.498059 4.112542 2.797130 0.000000 16 C 8.434481 7.063847 4.650059 3.539003 1.394552 17 C 9.779041 8.455106 6.041211 4.501277 2.420646 18 C 10.430427 9.252335 6.839647 4.835287 2.798336 19 C 9.863998 8.830795 6.487188 4.322766 2.417574 20 C 8.532437 7.510892 5.218650 3.306075 1.395503 21 H 8.255149 7.399881 5.275462 3.392358 2.147703 22 H 10.565509 9.647089 7.362698 5.026525 3.396751 23 H 11.492524 10.325402 7.909103 5.798541 3.881896 24 H 10.421961 9.024690 6.649524 5.298513 3.399195 25 H 8.076729 6.571664 4.226272 3.791879 2.150385 26 O 6.298853 5.064714 3.010585 3.313480 2.396403 27 H 5.502989 4.246837 2.468952 3.643101 3.239381 28 H 6.158592 4.565250 2.117709 3.139030 2.120899 16 17 18 19 20 16 C 0.000000 17 C 1.392008 0.000000 18 C 2.410876 1.391587 0.000000 19 C 2.776849 2.407011 1.392804 0.000000 20 C 2.405274 2.782258 2.414174 1.391112 0.000000 21 H 3.386623 3.864626 3.394263 2.147777 1.082373 22 H 3.860560 3.390395 2.150549 1.083725 2.145688 23 H 3.393968 2.150957 1.083564 2.152045 3.396225 24 H 2.147292 1.083551 2.150988 3.391474 3.865785 25 H 1.084821 2.146361 3.391245 3.861634 3.390010 26 O 3.619105 4.754727 4.979594 4.172872 2.817947 27 H 4.370208 5.593952 5.911242 5.130484 3.764028 28 H 2.589063 3.966942 4.756107 4.516317 3.374610 21 22 23 24 25 21 H 0.000000 22 H 2.469588 0.000000 23 H 4.289196 2.479744 0.000000 24 H 4.948150 4.289209 2.481045 0.000000 25 H 4.284961 4.945340 4.286549 2.466514 0.000000 26 O 2.533946 4.820700 6.031046 5.697964 3.953157 27 H 3.419724 5.768406 6.972023 6.488168 4.527770 28 H 3.726597 5.467929 5.817562 4.644182 2.358365 26 27 28 26 O 0.000000 27 H 0.965922 0.000000 28 H 2.082321 2.327793 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 0.479679 -0.667674 0.302595 2 6 0 -0.459518 0.456412 -0.204100 3 6 0 -1.932359 0.198789 -0.164065 4 6 0 -2.473142 -1.093331 -0.161332 5 6 0 -3.851661 -1.277660 -0.150991 6 6 0 -4.701970 -0.176975 -0.129459 7 6 0 -4.172682 1.113209 -0.127245 8 6 0 -2.798923 1.299456 -0.151183 9 1 0 -2.377277 2.296253 -0.154429 10 1 0 -4.833874 1.970906 -0.107104 11 1 0 -5.775389 -0.322364 -0.115255 12 1 0 -4.259658 -2.280705 -0.162425 13 1 0 -1.831198 -1.964649 -0.195205 14 8 0 -0.021825 1.526561 -0.578968 15 6 0 1.938966 -0.348759 0.101042 16 6 0 2.593971 -0.812248 -1.039537 17 6 0 3.934688 -0.509239 -1.259422 18 6 0 4.636777 0.255091 -0.332392 19 6 0 3.989928 0.715618 0.811900 20 6 0 2.647817 0.418877 1.026081 21 1 0 2.149598 0.777679 1.917468 22 1 0 4.531452 1.309196 1.539140 23 1 0 5.682209 0.487098 -0.497780 24 1 0 4.431046 -0.877599 -2.149378 25 1 0 2.055636 -1.416857 -1.761673 26 8 0 0.231402 -0.863899 1.701542 27 1 0 -0.689716 -1.126168 1.827093 28 1 0 0.251139 -1.583479 -0.252397 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6700990 0.2516561 0.2454118 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 990.3070145985 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= 1.36D-06 NBF= 504 NBsUse= 503 1.00D-06 EigRej= 7.17D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-13362/630951/Gau-8227.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999990 -0.004500 -0.000362 0.000127 Ang= -0.52 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= 15039363. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 159. Iteration 1 A*A^-1 deviation from orthogonality is 5.48D-15 for 2008 361. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 159. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2224 1137. Error on total polarization charges = 0.01833 SCF Done: E(RB3LYP) = -691.367671784 A.U. after 11 cycles NFock= 11 Conv=0.48D-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 -0.000123319 -0.000454042 -0.000128578 2 6 0.000239004 0.000124462 0.000332811 3 6 -0.000112390 -0.000070301 -0.000137774 4 6 -0.000106007 0.000044095 0.000057337 5 6 0.000014149 0.000006138 -0.000019324 6 6 0.000018845 -0.000003671 -0.000037493 7 6 -0.000079870 0.000022748 0.000012862 8 6 0.000062091 -0.000049510 0.000050468 9 1 0.000064067 0.000003985 -0.000008271 10 1 0.000006316 -0.000019113 -0.000033281 11 1 -0.000029261 -0.000004209 -0.000020901 12 1 -0.000027274 0.000030457 0.000024692 13 1 0.000081999 -0.000048117 0.000075207 14 8 -0.000006463 0.000062592 -0.000134179 15 6 -0.000018708 0.000075213 0.000009810 16 6 0.000052419 0.000019538 0.000015803 17 6 -0.000056769 0.000012446 -0.000016295 18 6 0.000012697 -0.000060218 -0.000007967 19 6 0.000034570 0.000039339 0.000043543 20 6 -0.000022892 -0.000062655 -0.000089391 21 1 -0.000035480 -0.000028410 -0.000006697 22 1 0.000019090 -0.000035143 -0.000005847 23 1 0.000031762 0.000000306 0.000010447 24 1 0.000000517 0.000031150 0.000012957 25 1 -0.000030317 0.000026544 -0.000005900 26 8 0.000214801 0.000134251 0.000144684 27 1 -0.000129326 0.000054898 -0.000124792 28 1 -0.000074252 0.000147227 -0.000013930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454042 RMS 0.000093098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000224150 RMS 0.000052853 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 3 4 6 7 8 9 10 DE= -1.63D-05 DEPred=-9.23D-06 R= 1.77D+00 TightC=F SS= 1.41D+00 RLast= 8.79D-02 DXNew= 6.0000D-01 2.6358D-01 Trust test= 1.77D+00 RLast= 8.79D-02 DXMaxT set to 3.57D-01 ITU= 1 1 1 1 1 0 0 -1 -1 0 Eigenvalues --- 0.00123 0.00271 0.00691 0.00741 0.01522 Eigenvalues --- 0.01673 0.02021 0.02106 0.02113 0.02117 Eigenvalues --- 0.02126 0.02131 0.02138 0.02139 0.02144 Eigenvalues --- 0.02146 0.02147 0.02149 0.02151 0.02157 Eigenvalues --- 0.02161 0.02189 0.03863 0.06047 0.06492 Eigenvalues --- 0.08340 0.15733 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16143 0.16652 0.19415 0.20144 0.21993 Eigenvalues --- 0.22001 0.22012 0.22046 0.23478 0.23594 Eigenvalues --- 0.24680 0.24999 0.25842 0.26547 0.27882 Eigenvalues --- 0.31543 0.32873 0.34176 0.35039 0.35174 Eigenvalues --- 0.35180 0.35193 0.35212 0.35229 0.35320 Eigenvalues --- 0.35393 0.35433 0.36138 0.41437 0.41809 Eigenvalues --- 0.41951 0.42018 0.42492 0.45173 0.45706 Eigenvalues --- 0.45898 0.46206 0.46344 0.46658 0.46710 Eigenvalues --- 0.50878 0.54480 0.97559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 RFO step: Lambda=-8.30140948D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.40419 0.12264 -0.75376 0.47642 -0.21796 RFO-DIIS coefs: -0.03153 Iteration 1 RMS(Cart)= 0.01107125 RMS(Int)= 0.00003939 Iteration 2 RMS(Cart)= 0.00006064 RMS(Int)= 0.00000402 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92902 0.00015 0.00049 0.00013 0.00062 2.92964 R2 2.84832 0.00003 0.00011 0.00005 0.00016 2.84848 R3 2.71042 0.00020 -0.00130 0.00096 -0.00035 2.71008 R4 2.06918 -0.00014 0.00016 -0.00074 -0.00058 2.06860 R5 2.82653 -0.00011 0.00271 -0.00193 0.00078 2.82731 R6 2.29687 -0.00007 -0.00020 0.00001 -0.00019 2.29668 R7 2.64699 -0.00005 0.00001 -0.00015 -0.00014 2.64685 R8 2.64735 0.00003 -0.00011 0.00011 0.00000 2.64735 R9 2.62828 -0.00004 -0.00004 -0.00005 -0.00009 2.62820 R10 2.04618 -0.00006 0.00015 -0.00033 -0.00017 2.04600 R11 2.62869 -0.00008 0.00024 -0.00028 -0.00004 2.62865 R12 2.04640 -0.00004 0.00014 -0.00018 -0.00004 2.04636 R13 2.63529 -0.00003 -0.00022 0.00007 -0.00015 2.63514 R14 2.04717 -0.00004 0.00013 -0.00016 -0.00004 2.04713 R15 2.62017 -0.00008 0.00027 -0.00030 -0.00003 2.62014 R16 2.04687 -0.00004 0.00016 -0.00019 -0.00003 2.04684 R17 2.04527 -0.00006 0.00012 -0.00021 -0.00010 2.04518 R18 2.63532 -0.00003 -0.00008 0.00005 -0.00003 2.63529 R19 2.63712 -0.00004 0.00024 -0.00021 0.00003 2.63715 R20 2.63051 0.00001 -0.00017 0.00009 -0.00008 2.63044 R21 2.05002 -0.00004 0.00013 -0.00016 -0.00002 2.04999 R22 2.62972 -0.00009 0.00029 -0.00032 -0.00003 2.62969 R23 2.04761 -0.00003 0.00011 -0.00015 -0.00004 2.04757 R24 2.63202 -0.00001 -0.00016 0.00003 -0.00013 2.63189 R25 2.04764 -0.00003 0.00011 -0.00015 -0.00004 2.04760 R26 2.62882 -0.00006 0.00019 -0.00017 0.00002 2.62884 R27 2.04794 -0.00004 0.00014 -0.00018 -0.00004 2.04791 R28 2.04539 -0.00004 0.00001 -0.00014 -0.00013 2.04526 R29 1.82533 -0.00016 0.00019 -0.00034 -0.00015 1.82518 A1 1.97088 0.00004 -0.00067 0.00041 -0.00025 1.97063 A2 1.88933 -0.00007 -0.00173 -0.00086 -0.00258 1.88675 A3 1.89062 0.00006 0.00048 0.00130 0.00178 1.89241 A4 1.90389 0.00001 0.00099 0.00001 0.00100 1.90488 A5 1.88732 -0.00006 0.00031 -0.00047 -0.00015 1.88717 A6 1.92177 0.00000 0.00065 -0.00041 0.00024 1.92201 A7 2.05218 0.00017 -0.00006 0.00072 0.00064 2.05282 A8 2.11900 -0.00022 0.00110 -0.00154 -0.00047 2.11853 A9 2.11122 0.00005 -0.00106 0.00081 -0.00028 2.11094 A10 2.14016 0.00007 0.00087 -0.00002 0.00084 2.14101 A11 2.06465 -0.00000 -0.00093 0.00030 -0.00063 2.06402 A12 2.07822 -0.00007 0.00007 -0.00027 -0.00020 2.07802 A13 2.10010 0.00004 -0.00007 0.00015 0.00008 2.10018 A14 2.10989 0.00007 -0.00027 0.00068 0.00041 2.11030 A15 2.07282 -0.00011 0.00036 -0.00085 -0.00049 2.07233 A16 2.09568 0.00001 0.00002 0.00003 0.00005 2.09573 A17 2.08990 0.00001 -0.00001 0.00007 0.00007 2.08997 A18 2.09760 -0.00002 -0.00001 -0.00010 -0.00011 2.09749 A19 2.09448 -0.00001 0.00003 -0.00006 -0.00003 2.09446 A20 2.09405 -0.00000 -0.00005 0.00000 -0.00005 2.09401 A21 2.09465 0.00001 0.00002 0.00005 0.00007 2.09472 A22 2.09474 -0.00001 -0.00007 -0.00002 -0.00009 2.09465 A23 2.09548 -0.00001 -0.00000 -0.00001 -0.00001 2.09547 A24 2.09297 0.00001 0.00007 0.00003 0.00010 2.09307 A25 2.10307 0.00004 0.00001 0.00018 0.00019 2.10326 A26 2.07441 0.00001 -0.00090 0.00059 -0.00031 2.07410 A27 2.10570 -0.00005 0.00089 -0.00077 0.00012 2.10581 A28 2.08723 -0.00010 0.00051 -0.00081 -0.00030 2.08693 A29 2.11710 0.00014 -0.00089 0.00119 0.00030 2.11740 A30 2.07875 -0.00004 0.00036 -0.00037 -0.00001 2.07874 A31 2.10509 0.00002 -0.00024 0.00024 -0.00000 2.10508 A32 2.09047 -0.00000 -0.00008 0.00007 -0.00000 2.09047 A33 2.08763 -0.00002 0.00032 -0.00031 0.00001 2.08763 A34 2.09470 -0.00001 0.00007 -0.00005 0.00003 2.09473 A35 2.09087 0.00001 0.00001 0.00007 0.00008 2.09095 A36 2.09758 -0.00001 -0.00008 -0.00002 -0.00011 2.09747 A37 2.08817 -0.00001 0.00012 -0.00012 -0.00000 2.08817 A38 2.09751 0.00000 -0.00012 0.00006 -0.00006 2.09744 A39 2.09749 0.00001 0.00000 0.00006 0.00006 2.09756 A40 2.09905 0.00001 -0.00005 0.00007 0.00002 2.09907 A41 2.09481 -0.00001 -0.00002 -0.00005 -0.00007 2.09474 A42 2.08933 0.00000 0.00007 -0.00002 0.00005 2.08938 A43 2.10057 0.00002 -0.00024 0.00021 -0.00003 2.10054 A44 2.08799 0.00001 -0.00056 0.00045 -0.00012 2.08788 A45 2.09459 -0.00003 0.00080 -0.00066 0.00015 2.09474 A46 1.90604 0.00017 -0.00011 0.00073 0.00062 1.90666 D1 3.05128 -0.00006 -0.01342 0.00020 -0.01322 3.03806 D2 -0.13260 -0.00003 -0.01596 -0.00009 -0.01606 -0.14865 D3 -1.12213 -0.00006 -0.01379 -0.00011 -0.01390 -1.13603 D4 1.97718 -0.00004 -0.01634 -0.00040 -0.01674 1.96044 D5 0.96142 -0.00006 -0.01372 -0.00035 -0.01407 0.94735 D6 -2.22245 -0.00003 -0.01627 -0.00065 -0.01692 -2.23937 D7 -1.65323 -0.00004 0.00691 -0.00037 0.00654 -1.64669 D8 1.47305 -0.00003 0.00565 0.00037 0.00602 1.47908 D9 2.52848 0.00001 0.00884 0.00044 0.00928 2.53776 D10 -0.62842 0.00002 0.00758 0.00118 0.00876 -0.61966 D11 0.43853 0.00003 0.00731 0.00120 0.00851 0.44704 D12 -2.71838 0.00004 0.00605 0.00194 0.00800 -2.71038 D13 1.05612 0.00003 0.02443 -0.00026 0.02417 1.08029 D14 -3.07621 0.00005 0.02314 -0.00029 0.02285 -3.05336 D15 -1.00769 -0.00001 0.02450 -0.00109 0.02341 -0.98429 D16 -0.40780 0.00001 0.00244 0.00014 0.00259 -0.40521 D17 2.75258 0.00002 0.00221 -0.00035 0.00186 2.75444 D18 2.77588 -0.00001 0.00494 0.00049 0.00543 2.78130 D19 -0.34693 0.00000 0.00470 -0.00000 0.00469 -0.34223 D20 -3.11853 -0.00002 -0.00061 -0.00061 -0.00123 -3.11976 D21 -0.00709 -0.00002 0.00018 -0.00130 -0.00112 -0.00821 D22 0.00413 -0.00002 -0.00038 -0.00010 -0.00049 0.00365 D23 3.11557 -0.00003 0.00041 -0.00079 -0.00038 3.11519 D24 3.13076 0.00001 0.00049 0.00049 0.00098 3.13175 D25 -0.01696 -0.00000 0.00093 -0.00026 0.00067 -0.01629 D26 0.00728 0.00001 0.00025 0.00001 0.00026 0.00754 D27 -3.14045 0.00000 0.00069 -0.00074 -0.00005 -3.14049 D28 -0.01149 0.00002 0.00020 0.00020 0.00040 -0.01110 D29 3.12727 0.00001 0.00021 0.00017 0.00038 3.12765 D30 -3.12356 0.00002 -0.00057 0.00085 0.00028 -3.12329 D31 0.01520 0.00002 -0.00055 0.00082 0.00026 0.01546 D32 0.00748 -0.00000 0.00013 -0.00020 -0.00007 0.00740 D33 -3.13501 -0.00001 0.00009 -0.00015 -0.00007 -3.13508 D34 -3.13128 0.00000 0.00011 -0.00017 -0.00006 -3.13133 D35 0.00942 -0.00000 0.00008 -0.00012 -0.00005 0.00937 D36 0.00390 -0.00001 -0.00026 0.00011 -0.00015 0.00375 D37 -3.13798 -0.00001 -0.00022 0.00018 -0.00004 -3.13802 D38 -3.13680 -0.00000 -0.00022 0.00006 -0.00016 -3.13696 D39 0.00451 -0.00000 -0.00018 0.00013 -0.00005 0.00446 D40 -0.01131 0.00000 0.00007 -0.00001 0.00006 -0.01125 D41 3.13653 0.00001 -0.00037 0.00074 0.00037 3.13690 D42 3.13058 0.00000 0.00003 -0.00008 -0.00006 3.13052 D43 -0.00478 0.00001 -0.00041 0.00067 0.00026 -0.00452 D44 3.12056 -0.00000 -0.00109 0.00033 -0.00076 3.11979 D45 -0.02390 0.00000 -0.00099 0.00052 -0.00048 -0.02438 D46 -0.00606 -0.00001 0.00015 -0.00041 -0.00027 -0.00632 D47 3.13267 -0.00001 0.00024 -0.00022 0.00002 3.13269 D48 -3.12728 0.00001 0.00143 -0.00060 0.00083 -3.12645 D49 0.02209 -0.00001 0.00173 -0.00120 0.00052 0.02261 D50 -0.00092 0.00001 0.00018 0.00013 0.00031 -0.00061 D51 -3.13474 -0.00000 0.00048 -0.00047 0.00001 -3.13474 D52 0.00771 0.00000 -0.00045 0.00053 0.00008 0.00779 D53 3.13987 0.00000 -0.00022 0.00032 0.00010 3.13997 D54 -3.13102 -0.00000 -0.00055 0.00034 -0.00021 -3.13123 D55 0.00113 0.00000 -0.00031 0.00013 -0.00018 0.00095 D56 -0.00232 0.00000 0.00043 -0.00036 0.00007 -0.00225 D57 3.13466 0.00000 0.00027 -0.00024 0.00003 3.13470 D58 -3.13444 0.00000 0.00019 -0.00015 0.00004 -3.13440 D59 0.00255 -0.00000 0.00003 -0.00003 0.00000 0.00255 D60 -0.00463 0.00000 -0.00010 0.00008 -0.00002 -0.00465 D61 3.13886 -0.00000 0.00004 -0.00003 0.00001 3.13887 D62 3.14157 0.00000 0.00005 -0.00004 0.00001 3.14159 D63 0.00188 0.00000 0.00020 -0.00015 0.00005 0.00193 D64 0.00627 -0.00001 -0.00021 0.00003 -0.00017 0.00610 D65 3.14006 0.00001 -0.00051 0.00064 0.00013 3.14020 D66 -3.13722 -0.00001 -0.00035 0.00015 -0.00020 -3.13742 D67 -0.00343 0.00001 -0.00065 0.00076 0.00010 -0.00332 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.043229 0.001800 NO RMS Displacement 0.011083 0.001200 NO Predicted change in Energy=-3.991076D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012155 0.076878 0.022302 2 6 0 -0.000171 -0.067928 1.565775 3 6 0 1.327939 -0.044683 2.254285 4 6 0 2.523549 -0.371630 1.602022 5 6 0 3.728582 -0.358884 2.296289 6 6 0 3.754120 -0.007682 3.642002 7 6 0 2.569481 0.323581 4.298808 8 6 0 1.365305 0.298693 3.611954 9 1 0 0.439205 0.549676 4.112588 10 1 0 2.588704 0.600398 5.345803 11 1 0 4.694435 0.007571 4.179681 12 1 0 4.645572 -0.625842 1.785892 13 1 0 2.526343 -0.664953 0.559817 14 8 0 -1.032573 -0.149376 2.201847 15 6 0 -1.385202 -0.102564 -0.573222 16 6 0 -1.773428 -1.357224 -1.042088 17 6 0 -3.045409 -1.553327 -1.572352 18 6 0 -3.940074 -0.490089 -1.646978 19 6 0 -3.556066 0.766936 -1.186390 20 6 0 -2.287379 0.959405 -0.649167 21 1 0 -1.992695 1.938250 -0.293624 22 1 0 -4.247039 1.599802 -1.243903 23 1 0 -4.928602 -0.638425 -2.065157 24 1 0 -3.332766 -2.533365 -1.934274 25 1 0 -1.077906 -2.188446 -0.995955 26 8 0 0.475718 1.384790 -0.306364 27 1 0 1.385543 1.472843 0.005588 28 1 0 0.645789 -0.688137 -0.402123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550298 0.000000 3 C 2.606219 1.496149 0.000000 4 C 3.021004 2.542186 1.400651 0.000000 5 C 4.399320 3.810762 2.421482 1.390782 0.000000 6 C 5.224385 4.290576 2.795260 2.410037 1.391020 7 C 5.001421 3.771718 2.420149 2.785334 2.412335 8 C 3.851259 2.487123 1.400917 2.414681 2.783605 9 H 4.142186 2.657206 2.143922 3.390610 3.865802 10 H 5.947958 4.630069 3.400462 3.868459 3.393977 11 H 6.280174 5.373781 3.878553 3.391292 2.148098 12 H 5.029759 4.684297 3.400562 2.145090 1.082886 13 H 2.698742 2.784181 2.166132 1.082699 2.134102 14 O 2.417201 1.215350 2.363415 3.613197 4.766699 15 C 1.507351 2.548493 3.919091 4.481340 5.869461 16 C 2.508318 3.407004 4.712464 5.140693 6.512569 17 C 3.794881 4.618195 6.003776 6.518156 7.891770 18 C 4.305404 5.101259 6.570404 7.235224 8.624086 19 C 3.807417 4.573380 6.029136 6.784784 8.152461 20 C 2.531081 3.345550 4.744338 5.475813 6.826813 21 H 2.736249 3.384121 4.631466 5.415301 6.687114 22 H 4.675128 5.358312 6.783954 7.604387 8.943151 23 H 5.388933 6.148054 7.625904 8.309870 9.697793 24 H 4.654892 5.425395 6.742383 7.174602 8.514027 25 H 2.702659 3.495793 4.576884 4.797998 6.106431 26 O 1.434111 2.416975 3.053948 3.304628 4.516119 27 H 1.975488 2.593909 2.713455 2.691791 3.753980 28 H 1.094657 2.162070 2.817067 2.764554 4.110164 6 7 8 9 10 6 C 0.000000 7 C 1.394454 0.000000 8 C 2.408569 1.386516 0.000000 9 H 3.394224 2.150318 1.082261 0.000000 10 H 2.151952 1.083141 2.143353 2.478656 0.000000 11 H 1.083293 2.151623 3.389715 4.290146 2.478989 12 H 2.149872 3.395042 3.866447 4.948623 4.290377 13 H 3.382204 3.867702 3.404726 4.295771 4.950824 14 O 5.000655 4.194726 2.817621 2.511123 4.853892 15 C 6.647536 6.289498 5.024141 5.070571 7.163863 16 C 7.369922 7.085982 5.852676 5.924753 7.979075 17 C 8.707014 8.337883 7.054176 6.991688 9.178378 18 C 9.349152 8.853742 7.511697 7.309706 9.628764 19 C 8.795011 8.234457 6.889358 6.639922 8.969698 20 C 7.473225 6.962458 5.651176 5.502404 7.735938 21 H 7.231990 6.671659 5.405354 5.220822 7.387977 22 H 9.511815 8.877800 7.534630 7.194140 9.547273 23 H 10.409570 9.881637 8.527664 8.269793 10.628589 24 H 9.364714 9.047097 7.800838 7.765143 9.893624 25 H 7.043781 6.902770 5.778232 5.991340 7.838340 26 O 5.317565 5.168909 4.162234 4.497320 6.084980 27 H 4.585369 4.599375 3.792744 4.314538 5.543162 28 H 5.145842 5.179085 4.195754 4.685881 6.202733 11 12 13 14 15 11 H 0.000000 12 H 2.476656 0.000000 13 H 4.272742 2.448657 0.000000 14 O 6.060947 5.713263 3.953222 0.000000 15 C 7.717784 6.496881 4.110990 2.797775 0.000000 16 C 8.423941 7.052372 4.640406 3.539898 1.394534 17 C 9.768698 8.443294 6.031565 4.501906 2.420591 18 C 10.428440 9.247505 6.834843 4.835608 2.798304 19 C 9.871277 8.834091 6.488085 4.322938 2.417573 20 C 8.542217 7.517202 5.222269 3.306390 1.395518 21 H 8.273795 7.413875 5.284575 3.392255 2.147591 22 H 10.578299 9.654620 7.366222 5.026491 3.396760 23 H 11.489915 10.319668 7.903632 5.798753 3.881843 24 H 10.405419 9.007339 6.636310 5.299225 3.399156 25 H 8.057892 6.552756 4.210947 3.792862 2.150357 26 O 6.310222 5.080144 3.026018 3.304502 2.397177 27 H 5.524385 4.266351 2.485712 3.647250 3.239437 28 H 6.153736 4.559556 2.112428 3.144491 2.120635 16 17 18 19 20 16 C 0.000000 17 C 1.391967 0.000000 18 C 2.410844 1.391571 0.000000 19 C 2.776811 2.406939 1.392737 0.000000 20 C 2.405265 2.782211 2.414138 1.391122 0.000000 21 H 3.386506 3.864513 3.394213 2.147821 1.082307 22 H 3.860503 3.390282 2.150428 1.083705 2.145714 23 H 3.393886 2.150888 1.083542 2.152005 3.396196 24 H 2.147286 1.083530 2.150893 3.391339 3.865718 25 H 1.084808 2.146317 3.391202 3.861583 3.389993 26 O 3.621959 4.757477 4.981128 4.172705 2.816588 27 H 4.368753 5.592936 5.911537 5.132116 3.765989 28 H 2.590336 3.967736 4.755947 4.515296 3.373262 21 22 23 24 25 21 H 0.000000 22 H 2.469746 0.000000 23 H 4.289188 2.479646 0.000000 24 H 4.948016 4.289007 2.480851 0.000000 25 H 4.284825 4.945271 4.286446 2.466537 0.000000 26 O 2.529732 4.819714 6.032696 5.701454 3.956930 27 H 3.423248 5.770904 6.972364 6.486540 4.525119 28 H 3.724417 5.466537 5.817387 4.645562 2.361078 26 27 28 26 O 0.000000 27 H 0.965841 0.000000 28 H 2.082096 2.320194 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 0.480179 -0.662019 0.319141 2 6 0 -0.459705 0.457752 -0.196761 3 6 0 -1.932623 0.197321 -0.162834 4 6 0 -2.471875 -1.095334 -0.154238 5 6 0 -3.850149 -1.281348 -0.148526 6 6 0 -4.701957 -0.181690 -0.137971 7 6 0 -4.174355 1.109093 -0.142047 8 6 0 -2.800741 1.296838 -0.161116 9 1 0 -2.380159 2.294003 -0.168821 10 1 0 -4.836720 1.966025 -0.130493 11 1 0 -5.775211 -0.328450 -0.127421 12 1 0 -4.256895 -2.284921 -0.154999 13 1 0 -1.829186 -1.966273 -0.179819 14 8 0 -0.022745 1.528228 -0.571223 15 6 0 1.939006 -0.347923 0.106370 16 6 0 2.585185 -0.819923 -1.035731 17 6 0 3.924906 -0.521024 -1.266764 18 6 0 4.634938 0.247639 -0.349441 19 6 0 3.997030 0.716536 0.796388 20 6 0 2.655855 0.423845 1.021779 21 1 0 2.164455 0.789195 1.914210 22 1 0 4.544832 1.313530 1.516061 23 1 0 5.679627 0.476459 -0.523595 24 1 0 4.414412 -0.895871 -2.157781 25 1 0 2.040607 -1.427763 -1.750417 26 8 0 0.236565 -0.837349 1.721491 27 1 0 -0.678628 -1.116527 1.853137 28 1 0 0.248129 -1.585015 -0.221698 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6664716 0.2515788 0.2455041 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 990.2063280248 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= 1.35D-06 NBF= 504 NBsUse= 503 1.00D-06 EigRej= 7.26D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-13362/630951/Gau-8227.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999992 0.003925 -0.000389 0.000054 Ang= 0.45 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= 14999088. Iteration 1 A*A^-1 deviation from unit magnitude is 8.33D-15 for 360. Iteration 1 A*A^-1 deviation from orthogonality is 7.33D-15 for 1520 736. Iteration 1 A^-1*A deviation from unit magnitude is 8.33D-15 for 360. Iteration 1 A^-1*A deviation from orthogonality is 3.21D-15 for 1777 187. Error on total polarization charges = 0.01834 SCF Done: E(RB3LYP) = -691.367676262 A.U. after 10 cycles NFock= 10 Conv=0.73D-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 -0.000139959 -0.000593945 0.000012265 2 6 0.000525732 0.000125016 0.000263126 3 6 -0.000275630 -0.000046613 -0.000217991 4 6 -0.000122942 0.000010580 0.000017835 5 6 0.000028822 -0.000000139 0.000021505 6 6 0.000068267 -0.000011420 -0.000055080 7 6 -0.000114642 0.000023690 0.000029749 8 6 0.000062205 -0.000019587 0.000042131 9 1 0.000046117 0.000010266 0.000022846 10 1 -0.000002225 -0.000016202 -0.000020660 11 1 -0.000015722 -0.000001588 -0.000007734 12 1 -0.000017414 0.000019709 0.000008020 13 1 0.000019841 -0.000010604 0.000025452 14 8 -0.000155026 0.000022509 -0.000061900 15 6 -0.000003548 0.000211166 0.000056881 16 6 0.000055132 -0.000014585 0.000029990 17 6 -0.000048915 0.000003781 -0.000024675 18 6 0.000001595 -0.000069315 -0.000017998 19 6 0.000027947 0.000063036 0.000032763 20 6 0.000020497 -0.000124043 -0.000064836 21 1 -0.000040242 0.000010427 0.000000510 22 1 0.000016820 -0.000016987 -0.000005984 23 1 0.000015853 0.000003972 0.000007769 24 1 0.000008270 0.000012960 0.000008707 25 1 -0.000020287 0.000014214 -0.000012392 26 8 0.000207828 0.000266098 -0.000008420 27 1 -0.000109656 0.000008864 -0.000053571 28 1 -0.000038717 0.000118738 -0.000028309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000593945 RMS 0.000118217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000347251 RMS 0.000055915 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 3 4 6 7 8 9 10 11 DE= -4.48D-06 DEPred=-3.99D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 5.92D-02 DXNew= 6.0000D-01 1.7767D-01 Trust test= 1.12D+00 RLast= 5.92D-02 DXMaxT set to 3.57D-01 ITU= 1 1 1 1 1 1 0 0 -1 -1 0 Eigenvalues --- 0.00094 0.00214 0.00696 0.00728 0.01524 Eigenvalues --- 0.01677 0.02025 0.02113 0.02117 0.02119 Eigenvalues --- 0.02126 0.02132 0.02139 0.02142 0.02144 Eigenvalues --- 0.02147 0.02147 0.02149 0.02151 0.02157 Eigenvalues --- 0.02164 0.02185 0.03830 0.06019 0.06557 Eigenvalues --- 0.08299 0.15954 0.15995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16019 Eigenvalues --- 0.16144 0.16308 0.19281 0.20105 0.21994 Eigenvalues --- 0.22001 0.22016 0.22049 0.23486 0.23597 Eigenvalues --- 0.24908 0.25032 0.25345 0.26877 0.27946 Eigenvalues --- 0.31579 0.33459 0.35028 0.35167 0.35176 Eigenvalues --- 0.35191 0.35196 0.35224 0.35235 0.35327 Eigenvalues --- 0.35390 0.35565 0.36080 0.41430 0.41830 Eigenvalues --- 0.41960 0.42012 0.44366 0.45236 0.45737 Eigenvalues --- 0.45980 0.46197 0.46344 0.46619 0.47782 Eigenvalues --- 0.50172 0.54127 0.97845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 RFO step: Lambda=-5.55697439D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.72437 -0.50066 -0.26499 -0.08306 0.15690 RFO-DIIS coefs: -0.02032 -0.01224 Iteration 1 RMS(Cart)= 0.01370149 RMS(Int)= 0.00003526 Iteration 2 RMS(Cart)= 0.00010087 RMS(Int)= 0.00000125 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92964 0.00005 0.00055 0.00001 0.00056 2.93020 R2 2.84848 -0.00004 -0.00003 -0.00005 -0.00008 2.84840 R3 2.71008 0.00030 -0.00059 0.00093 0.00034 2.71041 R4 2.06860 -0.00010 -0.00063 -0.00008 -0.00071 2.06789 R5 2.82731 -0.00035 0.00140 -0.00161 -0.00021 2.82710 R6 2.29668 0.00010 -0.00034 0.00031 -0.00003 2.29665 R7 2.64685 -0.00008 -0.00025 -0.00006 -0.00031 2.64654 R8 2.64735 0.00005 -0.00006 0.00021 0.00015 2.64750 R9 2.62820 0.00001 -0.00024 0.00018 -0.00006 2.62813 R10 2.04600 -0.00002 -0.00024 0.00003 -0.00021 2.04579 R11 2.62865 -0.00005 -0.00009 -0.00001 -0.00010 2.62855 R12 2.04636 -0.00002 -0.00010 0.00003 -0.00007 2.04628 R13 2.63514 0.00005 -0.00027 0.00026 -0.00001 2.63512 R14 2.04713 -0.00002 -0.00009 0.00003 -0.00005 2.04707 R15 2.62014 -0.00006 -0.00014 -0.00002 -0.00016 2.61997 R16 2.04684 -0.00003 -0.00008 0.00002 -0.00007 2.04677 R17 2.04518 -0.00003 -0.00015 0.00004 -0.00012 2.04506 R18 2.63529 0.00001 -0.00021 0.00018 -0.00003 2.63526 R19 2.63715 -0.00007 0.00009 -0.00017 -0.00009 2.63706 R20 2.63044 0.00001 -0.00016 0.00011 -0.00005 2.63038 R21 2.04999 -0.00003 -0.00009 0.00003 -0.00006 2.04993 R22 2.62969 -0.00006 -0.00009 -0.00001 -0.00010 2.62959 R23 2.04757 -0.00002 -0.00010 0.00004 -0.00006 2.04751 R24 2.63189 0.00003 -0.00019 0.00016 -0.00003 2.63186 R25 2.04760 -0.00002 -0.00010 0.00004 -0.00006 2.04754 R26 2.62884 -0.00003 -0.00010 0.00005 -0.00005 2.62879 R27 2.04791 -0.00002 -0.00009 0.00002 -0.00007 2.04784 R28 2.04526 -0.00000 -0.00017 0.00009 -0.00008 2.04518 R29 1.82518 -0.00012 -0.00024 0.00000 -0.00023 1.82494 A1 1.97063 0.00003 -0.00041 0.00043 0.00002 1.97064 A2 1.88675 -0.00003 -0.00234 -0.00009 -0.00243 1.88432 A3 1.89241 0.00005 0.00159 0.00053 0.00212 1.89452 A4 1.90488 -0.00001 0.00093 -0.00013 0.00081 1.90569 A5 1.88717 -0.00003 -0.00003 -0.00011 -0.00015 1.88702 A6 1.92201 -0.00001 0.00029 -0.00066 -0.00036 1.92164 A7 2.05282 0.00001 0.00068 -0.00023 0.00044 2.05326 A8 2.11853 -0.00016 -0.00037 -0.00042 -0.00079 2.11774 A9 2.11094 0.00015 -0.00036 0.00064 0.00027 2.11121 A10 2.14101 -0.00010 0.00108 -0.00072 0.00036 2.14136 A11 2.06402 0.00012 -0.00092 0.00079 -0.00013 2.06389 A12 2.07802 -0.00002 -0.00014 -0.00008 -0.00021 2.07781 A13 2.10018 0.00003 0.00004 0.00010 0.00013 2.10031 A14 2.11030 0.00001 0.00041 -0.00016 0.00026 2.11055 A15 2.07233 -0.00004 -0.00043 0.00007 -0.00036 2.07196 A16 2.09573 0.00000 0.00005 -0.00001 0.00005 2.09577 A17 2.08997 -0.00000 0.00005 -0.00004 0.00001 2.08998 A18 2.09749 -0.00000 -0.00010 0.00004 -0.00006 2.09743 A19 2.09446 -0.00001 0.00001 -0.00007 -0.00006 2.09440 A20 2.09401 0.00001 -0.00008 0.00007 -0.00001 2.09400 A21 2.09472 0.00001 0.00007 0.00000 0.00007 2.09479 A22 2.09465 -0.00000 -0.00012 0.00004 -0.00008 2.09457 A23 2.09547 -0.00000 -0.00001 0.00000 -0.00000 2.09546 A24 2.09307 0.00000 0.00013 -0.00004 0.00008 2.09315 A25 2.10326 0.00001 0.00016 0.00002 0.00018 2.10344 A26 2.07410 0.00004 -0.00050 0.00038 -0.00012 2.07397 A27 2.10581 -0.00005 0.00034 -0.00040 -0.00006 2.10576 A28 2.08693 -0.00015 -0.00013 -0.00060 -0.00073 2.08621 A29 2.11740 0.00017 0.00001 0.00077 0.00078 2.11818 A30 2.07874 -0.00003 0.00011 -0.00016 -0.00005 2.07869 A31 2.10508 0.00002 -0.00010 0.00016 0.00006 2.10514 A32 2.09047 -0.00000 -0.00004 0.00003 -0.00002 2.09045 A33 2.08763 -0.00002 0.00014 -0.00018 -0.00004 2.08759 A34 2.09473 -0.00001 0.00003 -0.00006 -0.00003 2.09470 A35 2.09095 0.00000 0.00009 -0.00006 0.00004 2.09099 A36 2.09747 0.00001 -0.00013 0.00012 -0.00001 2.09746 A37 2.08817 -0.00001 0.00008 -0.00009 -0.00001 2.08816 A38 2.09744 0.00001 -0.00011 0.00010 -0.00001 2.09743 A39 2.09756 0.00000 0.00003 -0.00000 0.00003 2.09759 A40 2.09907 0.00001 -0.00004 0.00007 0.00003 2.09910 A41 2.09474 -0.00001 -0.00010 0.00002 -0.00008 2.09466 A42 2.08938 -0.00000 0.00014 -0.00009 0.00005 2.08943 A43 2.10054 0.00002 -0.00009 0.00009 0.00000 2.10054 A44 2.08788 0.00003 -0.00027 0.00032 0.00004 2.08792 A45 2.09474 -0.00005 0.00036 -0.00040 -0.00004 2.09470 A46 1.90666 0.00005 0.00109 -0.00052 0.00058 1.90724 D1 3.03806 -0.00004 -0.01706 0.00018 -0.01688 3.02118 D2 -0.14865 -0.00000 -0.01888 0.00004 -0.01884 -0.16750 D3 -1.13603 -0.00005 -0.01776 0.00023 -0.01753 -1.15356 D4 1.96044 -0.00001 -0.01957 0.00009 -0.01949 1.94095 D5 0.94735 -0.00006 -0.01784 -0.00030 -0.01815 0.92920 D6 -2.23937 -0.00002 -0.01966 -0.00045 -0.02011 -2.25948 D7 -1.64669 -0.00004 0.00376 -0.00059 0.00317 -1.64352 D8 1.47908 -0.00003 0.00309 0.00005 0.00315 1.48222 D9 2.53776 -0.00001 0.00634 -0.00067 0.00567 2.54343 D10 -0.61966 -0.00000 0.00568 -0.00003 0.00565 -0.61401 D11 0.44704 0.00003 0.00547 0.00026 0.00573 0.45277 D12 -2.71038 0.00004 0.00480 0.00090 0.00571 -2.70467 D13 1.08029 0.00001 0.01660 -0.00005 0.01655 1.09684 D14 -3.05336 0.00002 0.01521 0.00034 0.01555 -3.03782 D15 -0.98429 -0.00002 0.01591 -0.00027 0.01564 -0.96865 D16 -0.40521 0.00003 0.01030 -0.00012 0.01019 -0.39502 D17 2.75444 0.00004 0.00899 0.00016 0.00915 2.76359 D18 2.78130 0.00000 0.01211 0.00005 0.01217 2.79347 D19 -0.34223 0.00001 0.01080 0.00033 0.01113 -0.33110 D20 -3.11976 -0.00001 -0.00188 0.00031 -0.00158 -3.12133 D21 -0.00821 -0.00000 -0.00127 0.00071 -0.00056 -0.00877 D22 0.00365 -0.00001 -0.00057 0.00003 -0.00053 0.00311 D23 3.11519 -0.00001 0.00005 0.00043 0.00049 3.11567 D24 3.13175 -0.00000 0.00131 -0.00045 0.00085 3.13260 D25 -0.01629 -0.00000 0.00131 -0.00040 0.00090 -0.01538 D26 0.00754 0.00000 0.00002 -0.00017 -0.00015 0.00739 D27 -3.14049 0.00000 0.00003 -0.00013 -0.00010 -3.14059 D28 -0.01110 0.00001 0.00067 0.00006 0.00072 -0.01037 D29 3.12765 0.00001 0.00060 0.00034 0.00094 3.12860 D30 -3.12329 0.00001 0.00005 -0.00033 -0.00028 -3.12357 D31 0.01546 0.00001 -0.00002 -0.00005 -0.00006 0.01540 D32 0.00740 -0.00000 -0.00022 -0.00001 -0.00023 0.00717 D33 -3.13508 -0.00001 -0.00021 0.00001 -0.00019 -3.13527 D34 -3.13133 -0.00000 -0.00015 -0.00030 -0.00045 -3.13178 D35 0.00937 -0.00001 -0.00014 -0.00027 -0.00041 0.00896 D36 0.00375 -0.00001 -0.00033 -0.00012 -0.00045 0.00330 D37 -3.13802 -0.00001 -0.00016 -0.00011 -0.00028 -3.13830 D38 -3.13696 -0.00000 -0.00033 -0.00015 -0.00049 -3.13744 D39 0.00446 -0.00000 -0.00017 -0.00014 -0.00031 0.00414 D40 -0.01125 0.00001 0.00042 0.00022 0.00064 -0.01061 D41 3.13690 0.00001 0.00042 0.00017 0.00059 3.13749 D42 3.13052 0.00001 0.00026 0.00021 0.00047 3.13098 D43 -0.00452 0.00001 0.00026 0.00016 0.00042 -0.00410 D44 3.11979 0.00001 -0.00084 0.00057 -0.00027 3.11953 D45 -0.02438 0.00000 -0.00065 0.00025 -0.00041 -0.02478 D46 -0.00632 -0.00000 -0.00019 -0.00006 -0.00025 -0.00658 D47 3.13269 -0.00001 -0.00000 -0.00039 -0.00039 3.13230 D48 -3.12645 -0.00000 0.00091 -0.00052 0.00040 -3.12605 D49 0.02261 -0.00001 0.00093 -0.00089 0.00004 0.02265 D50 -0.00061 0.00000 0.00025 0.00012 0.00037 -0.00024 D51 -3.13474 -0.00000 0.00027 -0.00025 0.00002 -3.13472 D52 0.00779 -0.00000 -0.00003 -0.00000 -0.00003 0.00776 D53 3.13997 -0.00000 -0.00003 -0.00000 -0.00003 3.13994 D54 -3.13123 0.00001 -0.00021 0.00032 0.00011 -3.13112 D55 0.00095 0.00001 -0.00021 0.00032 0.00011 0.00106 D56 -0.00225 0.00000 0.00019 0.00001 0.00020 -0.00205 D57 3.13470 0.00000 0.00013 -0.00002 0.00011 3.13480 D58 -3.13440 0.00000 0.00019 0.00001 0.00020 -3.13420 D59 0.00255 0.00000 0.00013 -0.00002 0.00011 0.00266 D60 -0.00465 0.00000 -0.00013 0.00005 -0.00009 -0.00474 D61 3.13887 -0.00000 0.00002 -0.00011 -0.00009 3.13878 D62 3.14159 0.00000 -0.00007 0.00008 0.00001 -3.14159 D63 0.00193 -0.00000 0.00008 -0.00007 0.00000 0.00193 D64 0.00610 -0.00000 -0.00009 -0.00011 -0.00020 0.00590 D65 3.14020 0.00000 -0.00011 0.00026 0.00015 3.14035 D66 -3.13742 -0.00000 -0.00024 0.00004 -0.00020 -3.13762 D67 -0.00332 0.00001 -0.00026 0.00042 0.00016 -0.00317 Item Value Threshold Converged? Maximum Force 0.000347 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.068535 0.001800 NO RMS Displacement 0.013700 0.001200 NO Predicted change in Energy=-2.775088D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013373 0.091730 0.023106 2 6 0 -0.001720 -0.048245 1.567325 3 6 0 1.326802 -0.038826 2.255122 4 6 0 2.519722 -0.370667 1.600762 5 6 0 3.725276 -0.368960 2.294172 6 6 0 3.754022 -0.024797 3.641585 7 6 0 2.571971 0.310756 4.300859 8 6 0 1.367419 0.297613 3.614513 9 1 0 0.443391 0.552529 4.116851 10 1 0 2.593621 0.581861 5.349263 11 1 0 4.694775 -0.018329 4.178617 12 1 0 4.640223 -0.638815 1.781720 13 1 0 2.520374 -0.658467 0.557131 14 8 0 -1.034955 -0.113109 2.203918 15 6 0 -1.385105 -0.096116 -0.572752 16 6 0 -1.767504 -1.355284 -1.034218 17 6 0 -3.038064 -1.560175 -1.564489 18 6 0 -3.937194 -0.501328 -1.646538 19 6 0 -3.558969 0.760191 -1.193565 20 6 0 -2.291641 0.961491 -0.656444 21 1 0 -2.001586 1.943766 -0.306733 22 1 0 -4.253464 1.589645 -1.256991 23 1 0 -4.924659 -0.656538 -2.064651 24 1 0 -3.320834 -2.543625 -1.920626 25 1 0 -1.068450 -2.183157 -0.982384 26 8 0 0.468109 1.402108 -0.305933 27 1 0 1.381839 1.490609 -0.006135 28 1 0 0.648793 -0.669590 -0.400431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550594 0.000000 3 C 2.606725 1.496036 0.000000 4 C 3.019832 2.542192 1.400487 0.000000 5 C 4.398577 3.810730 2.421403 1.390749 0.000000 6 C 5.224963 4.290536 2.795331 2.409996 1.390969 7 C 5.003114 3.771601 2.420267 2.785245 2.412243 8 C 3.853205 2.486994 1.400994 2.414455 2.783363 9 H 4.144843 2.656903 2.143863 3.390301 3.865498 10 H 5.950177 4.629890 3.400557 3.868337 3.393860 11 H 6.280688 5.373714 3.878594 3.391214 2.148023 12 H 5.028159 4.684269 3.400420 2.145035 1.082847 13 H 2.695896 2.784569 2.166044 1.082588 2.133756 14 O 2.416926 1.215332 2.363479 3.614673 4.767956 15 C 1.507309 2.548721 3.918494 4.477412 5.865978 16 C 2.507739 3.405051 4.703993 5.127660 6.497819 17 C 3.794469 4.616663 5.996331 6.505592 7.877247 18 C 4.305322 5.101192 6.568601 7.228679 8.617434 19 C 3.807673 4.574943 6.033459 6.785100 8.154723 20 C 2.531556 3.347903 4.750893 5.478945 6.832242 21 H 2.737119 3.388165 4.644560 5.425621 6.701519 22 H 4.675550 5.360670 6.791630 7.608261 8.950262 23 H 5.388818 6.147894 7.623829 8.302757 9.690377 24 H 4.654297 5.423029 6.731375 7.157794 8.493607 25 H 2.701722 3.492389 4.562547 4.778362 6.083333 26 O 1.434289 2.415235 3.061478 3.314715 4.528395 27 H 1.975940 2.599631 2.730474 2.709473 3.773739 28 H 1.094283 2.163631 2.812387 2.755813 4.100733 6 7 8 9 10 6 C 0.000000 7 C 1.394447 0.000000 8 C 2.408434 1.386430 0.000000 9 H 3.394034 2.150156 1.082199 0.000000 10 H 2.151914 1.083106 2.143297 2.478546 0.000000 11 H 1.083264 2.151635 3.389591 4.289984 2.479010 12 H 2.149760 3.394909 3.866170 4.948287 4.290221 13 H 3.381905 3.867500 3.404553 4.295577 4.950587 14 O 5.000898 4.193654 2.816003 2.507567 4.852086 15 C 6.646529 6.290952 5.026391 5.075087 7.166602 16 C 7.356669 7.076000 5.845555 5.921260 7.969992 17 C 8.694425 8.329176 7.048526 6.990112 9.170832 18 C 9.345916 8.854392 7.513714 7.315517 9.631515 19 C 8.801972 8.244944 6.899340 6.653008 8.983026 20 C 7.483038 6.975173 5.663085 5.516520 7.751027 21 H 7.251998 6.694330 5.425513 5.242284 7.413569 22 H 9.524826 8.894483 7.549519 7.212090 9.567696 23 H 10.405754 9.882046 8.529570 8.275794 10.631288 24 H 9.345388 9.032138 7.790386 7.759296 9.879308 25 H 7.021100 6.883671 5.763605 5.980956 7.819581 26 O 5.330683 5.180716 4.171159 4.503711 6.096873 27 H 4.607555 4.621543 3.812157 4.331246 5.565476 28 H 5.137713 5.173182 4.191859 4.684186 6.197376 11 12 13 14 15 11 H 0.000000 12 H 2.476509 0.000000 13 H 4.272348 2.448216 0.000000 14 O 6.061206 5.715091 3.955969 0.000000 15 C 7.716638 6.491736 4.104345 2.798712 0.000000 16 C 8.409646 7.035751 4.626429 3.544736 1.394519 17 C 9.754863 8.426275 6.017523 4.506366 2.420595 18 C 10.424808 9.238179 6.825031 4.837326 2.798280 19 C 9.878801 8.833814 6.483513 4.321596 2.417509 20 C 8.552653 7.520396 5.220395 3.303891 1.395473 21 H 8.295145 7.425967 5.288289 3.386514 2.147541 22 H 10.592564 9.659062 7.364098 5.023552 3.396683 23 H 11.485609 10.309309 7.893178 5.800500 3.881787 24 H 10.384020 8.984102 6.619125 5.305141 3.399134 25 H 8.033503 6.527956 4.192189 3.799835 2.150304 26 O 6.324044 5.092170 3.033585 3.294607 2.397972 27 H 5.546583 4.283449 2.496409 3.646524 3.239558 28 H 6.145062 4.549093 2.102348 3.150764 2.120215 16 17 18 19 20 16 C 0.000000 17 C 1.391938 0.000000 18 C 2.410754 1.391518 0.000000 19 C 2.776684 2.406870 1.392720 0.000000 20 C 2.405178 2.782174 2.414120 1.391093 0.000000 21 H 3.386408 3.864432 3.394134 2.147734 1.082263 22 H 3.860342 3.390150 2.150336 1.083671 2.145690 23 H 3.393769 2.150805 1.083510 2.151980 3.396152 24 H 2.147256 1.083498 2.150814 3.391242 3.865648 25 H 1.084774 2.146236 3.391068 3.861421 3.389874 26 O 3.623751 4.759446 4.982669 4.173404 2.816598 27 H 4.367428 5.592074 5.911925 5.133720 3.767934 28 H 2.590435 3.967504 4.755247 4.514265 3.372258 21 22 23 24 25 21 H 0.000000 22 H 2.469686 0.000000 23 H 4.289080 2.479547 0.000000 24 H 4.947903 4.288838 2.480745 0.000000 25 H 4.284710 4.945074 4.286282 2.466469 0.000000 26 O 2.528397 4.820056 6.034323 5.703694 3.958879 27 H 3.426846 5.773309 6.972779 6.485018 4.522559 28 H 3.723294 5.465342 5.816628 4.645529 2.361880 26 27 28 26 O 0.000000 27 H 0.965719 0.000000 28 H 2.081708 2.315013 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 0.480358 -0.655256 0.335406 2 6 0 -0.460480 0.462432 -0.184152 3 6 0 -1.932677 0.197571 -0.159530 4 6 0 -2.468301 -1.096355 -0.144410 5 6 0 -3.846001 -1.286410 -0.145985 6 6 0 -4.701088 -0.189322 -0.150145 7 6 0 -4.177227 1.102934 -0.161404 8 6 0 -2.804135 1.294466 -0.172409 9 1 0 -2.386408 2.292714 -0.185022 10 1 0 -4.842128 1.957934 -0.161566 11 1 0 -5.773918 -0.339237 -0.145435 12 1 0 -4.249759 -2.291167 -0.146428 13 1 0 -1.823301 -1.965710 -0.158276 14 8 0 -0.024275 1.535445 -0.552122 15 6 0 1.938463 -0.346325 0.110745 16 6 0 2.574481 -0.826728 -1.033535 17 6 0 3.913194 -0.533068 -1.276643 18 6 0 4.632443 0.238802 -0.369327 19 6 0 4.004794 0.715940 0.778743 20 6 0 2.664637 0.428335 1.016238 21 1 0 2.181269 0.800231 1.910297 22 1 0 4.559896 1.315402 1.490676 23 1 0 5.676345 0.463660 -0.552906 24 1 0 4.394731 -0.914455 -2.169186 25 1 0 2.022734 -1.437179 -1.740401 26 8 0 0.243452 -0.815002 1.740945 27 1 0 -0.667336 -1.104447 1.879868 28 1 0 0.243685 -1.583383 -0.193763 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6615433 0.2515827 0.2456262 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 990.1403787285 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.34D-06 NBF= 504 NBsUse= 503 1.00D-06 EigRej= 7.31D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-13362/630951/Gau-8227.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003426 -0.000461 -0.000009 Ang= 0.40 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= 14918700. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 180. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 752 730. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 2214. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 261 233. Error on total polarization charges = 0.01835 SCF Done: E(RB3LYP) = -691.367678522 A.U. after 10 cycles NFock= 10 Conv=0.72D-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 -0.000117547 -0.000500096 0.000096344 2 6 0.000584919 0.000075578 0.000085517 3 6 -0.000343620 0.000016882 -0.000162288 4 6 -0.000031122 -0.000007805 -0.000009687 5 6 0.000049165 0.000003821 0.000033099 6 6 0.000076377 -0.000022886 -0.000057906 7 6 -0.000104414 0.000024810 0.000025554 8 6 0.000048022 -0.000019049 0.000038824 9 1 0.000008142 0.000012801 0.000028334 10 1 -0.000004483 -0.000002330 0.000001902 11 1 0.000001920 -0.000003244 0.000007300 12 1 0.000003150 0.000000311 -0.000004939 13 1 0.000009805 -0.000012185 0.000006452 14 8 -0.000234262 -0.000001405 0.000004393 15 6 0.000033427 0.000246186 0.000060248 16 6 0.000031058 -0.000045455 0.000008786 17 6 -0.000026869 -0.000011128 -0.000013247 18 6 -0.000011042 -0.000037941 -0.000020926 19 6 0.000000232 0.000044250 0.000006099 20 6 0.000053111 -0.000107379 -0.000010809 21 1 -0.000025967 0.000036044 0.000006584 22 1 0.000007193 0.000006651 -0.000005511 23 1 -0.000006288 0.000005452 -0.000000404 24 1 0.000006297 -0.000010004 0.000002247 25 1 -0.000002810 -0.000000821 -0.000005808 26 8 0.000058689 0.000309162 -0.000103160 27 1 -0.000032670 -0.000036606 0.000015204 28 1 -0.000030413 0.000036384 -0.000032201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000584919 RMS 0.000112654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000294725 RMS 0.000049413 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 3 4 6 7 8 9 10 11 12 DE= -2.26D-06 DEPred=-2.78D-06 R= 8.14D-01 TightC=F SS= 1.41D+00 RLast= 5.88D-02 DXNew= 6.0000D-01 1.7633D-01 Trust test= 8.14D-01 RLast= 5.88D-02 DXMaxT set to 3.57D-01 ITU= 1 1 1 1 1 1 1 0 0 -1 -1 0 Eigenvalues --- 0.00095 0.00184 0.00694 0.00733 0.01522 Eigenvalues --- 0.01680 0.02024 0.02113 0.02118 0.02120 Eigenvalues --- 0.02126 0.02130 0.02139 0.02143 0.02145 Eigenvalues --- 0.02147 0.02147 0.02148 0.02152 0.02158 Eigenvalues --- 0.02163 0.02182 0.03771 0.05979 0.06541 Eigenvalues --- 0.08237 0.15841 0.15991 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16009 Eigenvalues --- 0.16116 0.16654 0.19397 0.20078 0.21994 Eigenvalues --- 0.22001 0.22017 0.22058 0.23471 0.23526 Eigenvalues --- 0.24497 0.24970 0.25139 0.26985 0.27976 Eigenvalues --- 0.31606 0.32895 0.33998 0.35040 0.35172 Eigenvalues --- 0.35178 0.35193 0.35210 0.35227 0.35315 Eigenvalues --- 0.35400 0.35441 0.36342 0.41476 0.41851 Eigenvalues --- 0.41950 0.41990 0.42751 0.45190 0.45765 Eigenvalues --- 0.45908 0.46184 0.46350 0.46418 0.46818 Eigenvalues --- 0.52424 0.53737 0.99054 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.64477434D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.31832 -0.24604 -0.05345 -0.23314 0.21441 RFO-DIIS coefs: -0.01190 0.00322 0.00857 Iteration 1 RMS(Cart)= 0.00521356 RMS(Int)= 0.00000623 Iteration 2 RMS(Cart)= 0.00002241 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93020 -0.00002 0.00009 0.00004 0.00013 2.93032 R2 2.84840 -0.00008 -0.00013 -0.00013 -0.00026 2.84814 R3 2.71041 0.00028 0.00032 0.00052 0.00084 2.71126 R4 2.06789 -0.00003 -0.00034 0.00001 -0.00033 2.06756 R5 2.82710 -0.00029 -0.00046 -0.00042 -0.00088 2.82622 R6 2.29665 0.00020 -0.00005 0.00026 0.00021 2.29685 R7 2.64654 0.00003 -0.00015 0.00017 0.00002 2.64656 R8 2.64750 0.00006 0.00006 0.00014 0.00020 2.64770 R9 2.62813 0.00005 -0.00004 0.00010 0.00005 2.62819 R10 2.04579 -0.00000 -0.00011 -0.00001 -0.00012 2.04567 R11 2.62855 -0.00002 -0.00008 -0.00003 -0.00012 2.62843 R12 2.04628 0.00001 -0.00007 0.00005 -0.00002 2.04626 R13 2.63512 0.00009 0.00004 0.00012 0.00015 2.63528 R14 2.04707 0.00001 -0.00005 0.00004 -0.00002 2.04706 R15 2.61997 -0.00002 -0.00013 -0.00003 -0.00016 2.61982 R16 2.04677 0.00000 -0.00007 0.00004 -0.00003 2.04675 R17 2.04506 0.00001 -0.00009 0.00006 -0.00003 2.04503 R18 2.63526 0.00006 -0.00003 0.00011 0.00009 2.63535 R19 2.63706 -0.00005 -0.00004 -0.00010 -0.00014 2.63692 R20 2.63038 0.00002 0.00001 0.00002 0.00003 2.63041 R21 2.04993 -0.00000 -0.00006 0.00003 -0.00004 2.04989 R22 2.62959 0.00000 -0.00011 0.00006 -0.00004 2.62954 R23 2.04751 0.00001 -0.00006 0.00005 -0.00001 2.04750 R24 2.63186 0.00005 0.00003 0.00004 0.00007 2.63193 R25 2.04754 0.00001 -0.00006 0.00005 -0.00001 2.04752 R26 2.62879 0.00002 -0.00009 0.00007 -0.00001 2.62877 R27 2.04784 0.00000 -0.00007 0.00004 -0.00003 2.04782 R28 2.04518 0.00003 -0.00005 0.00009 0.00004 2.04522 R29 1.82494 -0.00003 -0.00019 0.00010 -0.00009 1.82486 A1 1.97064 0.00001 -0.00003 0.00010 0.00007 1.97071 A2 1.88432 -0.00000 -0.00067 -0.00014 -0.00081 1.88351 A3 1.89452 0.00004 0.00076 0.00051 0.00126 1.89579 A4 1.90569 -0.00005 0.00006 -0.00036 -0.00030 1.90539 A5 1.88702 -0.00001 -0.00007 -0.00002 -0.00009 1.88693 A6 1.92164 0.00001 -0.00005 -0.00008 -0.00012 1.92152 A7 2.05326 0.00009 0.00019 0.00054 0.00074 2.05400 A8 2.11774 -0.00018 -0.00059 -0.00052 -0.00110 2.11664 A9 2.11121 0.00009 0.00036 -0.00003 0.00034 2.11155 A10 2.14136 -0.00004 0.00009 0.00005 0.00014 2.14151 A11 2.06389 0.00007 -0.00001 0.00015 0.00014 2.06403 A12 2.07781 -0.00003 -0.00007 -0.00021 -0.00028 2.07753 A13 2.10031 0.00003 0.00006 0.00013 0.00019 2.10050 A14 2.11055 -0.00000 0.00023 -0.00010 0.00013 2.11068 A15 2.07196 -0.00003 -0.00028 -0.00003 -0.00031 2.07165 A16 2.09577 -0.00001 0.00001 -0.00002 -0.00001 2.09576 A17 2.08998 0.00000 0.00002 -0.00004 -0.00001 2.08997 A18 2.09743 0.00001 -0.00003 0.00006 0.00003 2.09746 A19 2.09440 -0.00001 -0.00002 -0.00004 -0.00006 2.09434 A20 2.09400 0.00001 -0.00002 0.00006 0.00004 2.09404 A21 2.09479 0.00000 0.00004 -0.00002 0.00002 2.09481 A22 2.09457 0.00001 -0.00002 0.00005 0.00003 2.09459 A23 2.09546 -0.00000 -0.00000 -0.00002 -0.00002 2.09544 A24 2.09315 -0.00001 0.00002 -0.00003 -0.00001 2.09315 A25 2.10344 0.00001 0.00006 0.00009 0.00014 2.10358 A26 2.07397 0.00003 0.00007 -0.00000 0.00007 2.07404 A27 2.10576 -0.00004 -0.00013 -0.00009 -0.00021 2.10555 A28 2.08621 -0.00010 -0.00037 -0.00020 -0.00057 2.08564 A29 2.11818 0.00011 0.00042 0.00023 0.00065 2.11883 A30 2.07869 -0.00001 -0.00005 -0.00003 -0.00008 2.07862 A31 2.10514 0.00001 0.00005 0.00005 0.00009 2.10524 A32 2.09045 -0.00000 0.00000 -0.00004 -0.00004 2.09041 A33 2.08759 -0.00001 -0.00005 -0.00000 -0.00005 2.08754 A34 2.09470 -0.00001 -0.00003 -0.00003 -0.00006 2.09464 A35 2.09099 -0.00000 0.00003 -0.00007 -0.00003 2.09095 A36 2.09746 0.00002 -0.00001 0.00009 0.00009 2.09755 A37 2.08816 -0.00001 0.00000 -0.00004 -0.00004 2.08812 A38 2.09743 0.00001 -0.00001 0.00008 0.00006 2.09749 A39 2.09759 -0.00000 0.00001 -0.00004 -0.00002 2.09756 A40 2.09910 0.00001 0.00001 0.00004 0.00005 2.09915 A41 2.09466 0.00000 -0.00004 0.00002 -0.00002 2.09464 A42 2.08943 -0.00001 0.00003 -0.00006 -0.00003 2.08940 A43 2.10054 0.00001 0.00003 0.00000 0.00003 2.10057 A44 2.08792 0.00003 0.00008 0.00012 0.00020 2.08812 A45 2.09470 -0.00004 -0.00011 -0.00012 -0.00023 2.09447 A46 1.90724 -0.00007 0.00044 -0.00061 -0.00017 1.90707 D1 3.02118 0.00001 -0.00657 0.00033 -0.00624 3.01494 D2 -0.16750 0.00003 -0.00698 0.00034 -0.00664 -0.17414 D3 -1.15356 -0.00004 -0.00698 -0.00016 -0.00713 -1.16069 D4 1.94095 -0.00003 -0.00738 -0.00015 -0.00753 1.93342 D5 0.92920 -0.00001 -0.00699 -0.00004 -0.00704 0.92217 D6 -2.25948 0.00000 -0.00739 -0.00004 -0.00743 -2.26691 D7 -1.64352 -0.00003 -0.00068 -0.00067 -0.00135 -1.64487 D8 1.48222 -0.00003 -0.00048 -0.00072 -0.00120 1.48102 D9 2.54343 -0.00000 0.00014 -0.00031 -0.00016 2.54327 D10 -0.61401 0.00000 0.00034 -0.00036 -0.00001 -0.61402 D11 0.45277 0.00002 0.00021 0.00001 0.00021 0.45298 D12 -2.70467 0.00002 0.00041 -0.00004 0.00036 -2.70431 D13 1.09684 0.00001 0.00054 0.00045 0.00098 1.09782 D14 -3.03782 -0.00000 0.00012 0.00025 0.00037 -3.03744 D15 -0.96865 -0.00003 0.00005 -0.00004 0.00001 -0.96864 D16 -0.39502 0.00001 0.00580 -0.00019 0.00561 -0.38941 D17 2.76359 0.00001 0.00537 0.00023 0.00560 2.76919 D18 2.79347 -0.00000 0.00622 -0.00018 0.00604 2.79951 D19 -0.33110 0.00001 0.00579 0.00024 0.00603 -0.32507 D20 -3.12133 -0.00000 -0.00075 0.00017 -0.00058 -3.12191 D21 -0.00877 0.00000 -0.00048 0.00032 -0.00016 -0.00894 D22 0.00311 -0.00001 -0.00032 -0.00025 -0.00057 0.00254 D23 3.11567 -0.00001 -0.00005 -0.00010 -0.00015 3.11552 D24 3.13260 -0.00000 0.00033 -0.00015 0.00018 3.13278 D25 -0.01538 -0.00001 0.00034 -0.00026 0.00009 -0.01529 D26 0.00739 0.00000 -0.00008 0.00025 0.00017 0.00756 D27 -3.14059 0.00000 -0.00007 0.00015 0.00008 -3.14052 D28 -0.01037 0.00001 0.00045 0.00012 0.00056 -0.00981 D29 3.12860 0.00000 0.00041 0.00013 0.00054 3.12914 D30 -3.12357 0.00001 0.00018 -0.00003 0.00015 -3.12342 D31 0.01540 0.00000 0.00014 -0.00001 0.00013 0.01553 D32 0.00717 -0.00000 -0.00017 0.00001 -0.00016 0.00701 D33 -3.13527 -0.00000 -0.00023 -0.00003 -0.00026 -3.13553 D34 -3.13178 0.00000 -0.00013 -0.00000 -0.00014 -3.13192 D35 0.00896 -0.00000 -0.00019 -0.00004 -0.00023 0.00872 D36 0.00330 -0.00000 -0.00023 -0.00001 -0.00024 0.00306 D37 -3.13830 -0.00000 -0.00015 -0.00010 -0.00024 -3.13854 D38 -3.13744 0.00000 -0.00017 0.00003 -0.00014 -3.13759 D39 0.00414 -0.00000 -0.00009 -0.00006 -0.00015 0.00400 D40 -0.01061 0.00000 0.00036 -0.00013 0.00023 -0.01038 D41 3.13749 0.00000 0.00034 -0.00002 0.00032 3.13781 D42 3.13098 0.00000 0.00027 -0.00004 0.00023 3.13122 D43 -0.00410 0.00000 0.00026 0.00007 0.00033 -0.00377 D44 3.11953 0.00001 0.00013 -0.00006 0.00007 3.11959 D45 -0.02478 0.00000 0.00002 -0.00011 -0.00009 -0.02487 D46 -0.00658 0.00000 -0.00007 -0.00002 -0.00009 -0.00666 D47 3.13230 -0.00000 -0.00018 -0.00006 -0.00024 3.13206 D48 -3.12605 -0.00001 -0.00017 0.00002 -0.00015 -3.12621 D49 0.02265 -0.00001 -0.00023 -0.00006 -0.00029 0.02237 D50 -0.00024 -0.00000 0.00002 -0.00003 -0.00001 -0.00025 D51 -3.13472 -0.00000 -0.00004 -0.00010 -0.00014 -3.13486 D52 0.00776 0.00000 0.00006 0.00005 0.00011 0.00787 D53 3.13994 -0.00000 -0.00002 0.00005 0.00003 3.13997 D54 -3.13112 0.00001 0.00017 0.00009 0.00026 -3.13086 D55 0.00106 0.00000 0.00009 0.00009 0.00018 0.00124 D56 -0.00205 -0.00000 -0.00001 -0.00003 -0.00004 -0.00209 D57 3.13480 -0.00000 0.00002 -0.00003 -0.00001 3.13479 D58 -3.13420 -0.00000 0.00007 -0.00003 0.00005 -3.13415 D59 0.00266 0.00000 0.00010 -0.00003 0.00007 0.00273 D60 -0.00474 -0.00000 -0.00004 -0.00002 -0.00006 -0.00479 D61 3.13878 -0.00000 -0.00003 -0.00001 -0.00004 3.13874 D62 -3.14159 -0.00000 -0.00006 -0.00002 -0.00008 3.14151 D63 0.00193 -0.00000 -0.00006 -0.00001 -0.00006 0.00187 D64 0.00590 0.00000 0.00003 0.00005 0.00008 0.00598 D65 3.14035 0.00000 0.00009 0.00013 0.00022 3.14056 D66 -3.13762 0.00000 0.00002 0.00004 0.00006 -3.13755 D67 -0.00317 0.00000 0.00008 0.00012 0.00020 -0.00297 Item Value Threshold Converged? Maximum Force 0.000295 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.031662 0.001800 NO RMS Displacement 0.005212 0.001200 NO Predicted change in Energy=-8.064421D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013467 0.096289 0.022728 2 6 0 -0.001654 -0.039491 1.567388 3 6 0 1.326397 -0.035666 2.255138 4 6 0 2.518491 -0.369632 1.600326 5 6 0 3.724117 -0.372503 2.293663 6 6 0 3.753794 -0.031469 3.641787 7 6 0 2.572534 0.305737 4.301807 8 6 0 1.368075 0.297594 3.615389 9 1 0 0.444881 0.554144 4.118400 10 1 0 2.594844 0.574206 5.350860 11 1 0 4.694528 -0.028778 4.178869 12 1 0 4.638332 -0.643508 1.780532 13 1 0 2.518663 -0.655243 0.556162 14 8 0 -1.035643 -0.096354 2.203732 15 6 0 -1.384935 -0.094053 -0.572597 16 6 0 -1.765202 -1.354688 -1.031952 17 6 0 -3.035378 -1.562748 -1.561952 18 6 0 -3.936262 -0.505579 -1.645977 19 6 0 -3.560139 0.757398 -1.195201 20 6 0 -2.293236 0.961782 -0.658260 21 1 0 -2.005161 1.945234 -0.310157 22 1 0 -4.255983 1.585581 -1.260201 23 1 0 -4.923440 -0.663132 -2.063871 24 1 0 -3.316359 -2.547326 -1.916368 25 1 0 -1.064691 -2.181217 -0.978798 26 8 0 0.466279 1.407161 -0.308817 27 1 0 1.380017 1.497175 -0.009646 28 1 0 0.649418 -0.664640 -0.399933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550661 0.000000 3 C 2.606972 1.495572 0.000000 4 C 3.019389 2.541891 1.400500 0.000000 5 C 4.398460 3.810478 2.421571 1.390776 0.000000 6 C 5.225530 4.290290 2.795545 2.409956 1.390907 7 C 5.004177 3.771296 2.420386 2.785146 2.412217 8 C 3.854399 2.486783 1.401100 2.414358 2.783329 9 H 4.146594 2.656964 2.143990 3.390268 3.865453 10 H 5.951527 4.629588 3.400646 3.868224 3.393813 11 H 6.281271 5.373460 3.878800 3.391194 2.147986 12 H 5.027565 4.683987 3.400534 2.145042 1.082837 13 H 2.694630 2.784552 2.166078 1.082522 2.133535 14 O 2.416347 1.215442 2.363379 3.615335 4.768612 15 C 1.507172 2.548721 3.918012 4.475967 5.864759 16 C 2.507241 3.405351 4.701357 5.123402 6.492844 17 C 3.794148 4.616986 5.993933 6.501460 7.872307 18 C 4.305246 5.101381 6.567731 7.226396 8.615096 19 C 3.807794 4.574903 6.034237 6.784903 8.155319 20 C 2.531831 3.347746 4.752319 5.479653 6.833938 21 H 2.737929 3.387971 4.648008 5.428810 6.706445 22 H 4.675772 5.360544 6.793307 7.609138 8.952433 23 H 5.388734 6.148085 7.622861 8.300290 9.687766 24 H 4.653803 5.423381 6.727933 7.152270 8.486608 25 H 2.700956 3.492865 4.558403 4.772098 6.075618 26 O 1.434735 2.414935 3.065195 3.318644 4.533610 27 H 1.976190 2.599498 2.735274 2.715345 3.780970 28 H 1.094108 2.164500 2.811283 2.753452 4.098119 6 7 8 9 10 6 C 0.000000 7 C 1.394529 0.000000 8 C 2.408451 1.386347 0.000000 9 H 3.393967 2.149942 1.082185 0.000000 10 H 2.151962 1.083091 2.143207 2.478245 0.000000 11 H 1.083256 2.151713 3.389590 4.289866 2.479077 12 H 2.149712 3.394909 3.866128 4.948234 4.290210 13 H 3.381674 3.867330 3.404500 4.295664 4.950401 14 O 5.001092 4.193154 2.815285 2.506203 4.851237 15 C 6.646163 6.291360 5.027095 5.076795 7.167465 16 C 7.352146 7.072620 5.843392 5.920662 7.966864 17 C 8.690027 8.326078 7.046710 6.989981 9.168039 18 C 9.344634 8.854309 7.514190 7.317477 9.632082 19 C 8.804111 8.248076 6.902208 6.657015 8.987117 20 C 7.486223 6.979139 5.666606 5.520864 7.755841 21 H 7.258841 6.701750 5.431698 5.248805 7.422053 22 H 9.528949 8.899583 7.553828 7.217433 9.574072 23 H 10.404226 9.881811 8.529956 8.277748 10.631737 24 H 9.338612 9.026889 7.787029 7.757865 9.874152 25 H 7.013489 6.877437 5.759289 5.978498 7.813394 26 O 5.337105 5.187225 4.176574 4.508697 6.103814 27 H 4.615683 4.629281 3.818378 4.336421 5.573392 28 H 5.135519 5.171689 4.191082 4.684294 6.196050 11 12 13 14 15 11 H 0.000000 12 H 2.476503 0.000000 13 H 4.272101 2.447900 0.000000 14 O 6.061401 5.715983 3.957263 0.000000 15 C 7.716253 6.489905 4.102086 2.798217 0.000000 16 C 8.404689 7.030013 4.621993 3.547579 1.394565 17 C 9.749950 8.420393 6.013097 4.508839 2.420712 18 C 10.423373 9.234914 6.821867 4.837491 2.798350 19 C 9.881205 8.833597 6.481871 4.319111 2.417460 20 C 8.556160 7.521389 5.219575 3.300333 1.395398 21 H 8.302644 7.430246 5.289420 3.380486 2.147614 22 H 10.597230 9.660421 7.363172 5.019794 3.396599 23 H 11.483880 10.305692 7.889837 5.800745 3.881851 24 H 10.376382 8.976007 6.613687 5.308875 3.399215 25 H 8.025156 6.519427 4.186302 3.804734 2.150305 26 O 6.330824 5.096729 3.035454 3.290780 2.397961 27 H 5.555013 4.289974 2.499911 3.643321 3.239426 28 H 6.142691 4.546021 2.099591 3.153007 2.119900 16 17 18 19 20 16 C 0.000000 17 C 1.391954 0.000000 18 C 2.410708 1.391495 0.000000 19 C 2.776573 2.406856 1.392759 0.000000 20 C 2.405099 2.782209 2.414180 1.391086 0.000000 21 H 3.386451 3.864489 3.394120 2.147606 1.082285 22 H 3.860217 3.390119 2.150348 1.083657 2.145655 23 H 3.393755 2.150816 1.083503 2.151995 3.396183 24 H 2.147246 1.083492 2.150841 3.391269 3.865676 25 H 1.084754 2.146201 3.390989 3.861288 3.389766 26 O 3.623567 4.759444 4.982864 4.173716 2.816983 27 H 4.366993 5.591823 5.911972 5.133999 3.768306 28 H 2.589595 3.966687 4.754617 4.513869 3.372121 21 22 23 24 25 21 H 0.000000 22 H 2.469440 0.000000 23 H 4.288991 2.479536 0.000000 24 H 4.947954 4.288866 2.480857 0.000000 25 H 4.284759 4.944927 4.286246 2.466390 0.000000 26 O 2.529335 4.820449 6.034517 5.703554 3.958434 27 H 3.427899 5.773751 6.972828 6.484560 4.521772 28 H 3.723747 5.465027 5.815964 4.644510 2.360776 26 27 28 26 O 0.000000 27 H 0.965672 0.000000 28 H 2.081875 2.315068 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 0.480543 -0.653248 0.340997 2 6 0 -0.461070 0.463926 -0.178460 3 6 0 -1.932620 0.197756 -0.157738 4 6 0 -2.467192 -1.096579 -0.139649 5 6 0 -3.844712 -1.288086 -0.144380 6 6 0 -4.700866 -0.191956 -0.155358 7 6 0 -4.178187 1.100831 -0.170105 8 6 0 -2.805338 1.293682 -0.177497 9 1 0 -2.388777 2.292370 -0.192461 10 1 0 -4.843915 1.955148 -0.175806 11 1 0 -5.773550 -0.342916 -0.153339 12 1 0 -4.247407 -2.293256 -0.141972 13 1 0 -1.821563 -1.965452 -0.148348 14 8 0 -0.024601 1.538137 -0.542968 15 6 0 1.938132 -0.345600 0.112187 16 6 0 2.570843 -0.830340 -1.032154 17 6 0 3.909125 -0.538495 -1.279873 18 6 0 4.631338 0.235826 -0.377048 19 6 0 4.007027 0.717230 0.771109 20 6 0 2.667281 0.431488 1.013082 21 1 0 2.186720 0.806998 1.907170 22 1 0 4.564447 1.318595 1.479598 23 1 0 5.674907 0.459341 -0.564090 24 1 0 4.387936 -0.923279 -2.172417 25 1 0 2.016845 -1.442909 -1.735387 26 8 0 0.247019 -0.808484 1.748063 27 1 0 -0.663402 -1.097471 1.889991 28 1 0 0.242586 -1.582997 -0.184374 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6595261 0.2516029 0.2456587 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 990.1186057545 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.34D-06 NBF= 504 NBsUse= 503 1.00D-06 EigRej= 7.32D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-13362/630951/Gau-8227.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 0.001422 -0.000169 -0.000011 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= 14932083. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 164. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1790 174. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 164. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 2227 301. Error on total polarization charges = 0.01835 SCF Done: E(RB3LYP) = -691.367679066 A.U. after 10 cycles NFock= 10 Conv=0.35D-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 -0.000062799 -0.000204041 0.000081188 2 6 0.000281628 0.000028012 -0.000045721 3 6 -0.000161840 0.000001632 -0.000050509 4 6 0.000000694 0.000004787 -0.000011444 5 6 0.000019599 -0.000001967 0.000018010 6 6 0.000033689 -0.000011692 -0.000018016 7 6 -0.000038913 0.000006342 0.000009007 8 6 0.000016310 0.000009312 0.000022465 9 1 -0.000010673 0.000006026 0.000009865 10 1 -0.000002866 0.000004131 0.000009977 11 1 0.000006374 0.000000109 0.000011201 12 1 0.000005710 -0.000007981 -0.000007531 13 1 -0.000009739 -0.000004635 -0.000021188 14 8 -0.000138133 -0.000004192 0.000052601 15 6 0.000018492 0.000099144 0.000025647 16 6 -0.000005930 -0.000029793 -0.000009339 17 6 0.000002748 -0.000011267 -0.000003998 18 6 -0.000009572 0.000001502 -0.000006718 19 6 -0.000012256 0.000004340 -0.000009826 20 6 0.000035470 -0.000028214 0.000009402 21 1 -0.000005658 0.000017293 0.000001815 22 1 0.000000517 0.000012329 -0.000004090 23 1 -0.000009788 0.000003024 -0.000004434 24 1 0.000000049 -0.000011925 -0.000000876 25 1 0.000006049 -0.000008544 0.000002187 26 8 0.000001409 0.000152166 -0.000062807 27 1 0.000026524 -0.000029251 0.000023150 28 1 0.000012908 0.000003350 -0.000020018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281628 RMS 0.000053047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000145016 RMS 0.000024357 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 3 4 6 7 8 9 10 11 12 13 DE= -5.44D-07 DEPred=-8.06D-07 R= 6.75D-01 Trust test= 6.75D-01 RLast= 2.11D-02 DXMaxT set to 3.57D-01 ITU= 0 1 1 1 1 1 1 1 0 0 -1 -1 0 Eigenvalues --- 0.00101 0.00192 0.00693 0.00734 0.01521 Eigenvalues --- 0.01686 0.02030 0.02112 0.02117 0.02119 Eigenvalues --- 0.02125 0.02131 0.02138 0.02143 0.02144 Eigenvalues --- 0.02147 0.02147 0.02149 0.02152 0.02156 Eigenvalues --- 0.02163 0.02180 0.03798 0.05778 0.06613 Eigenvalues --- 0.08158 0.15648 0.15981 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16002 0.16010 Eigenvalues --- 0.16127 0.16806 0.19278 0.19675 0.21843 Eigenvalues --- 0.21994 0.22010 0.22053 0.22160 0.23511 Eigenvalues --- 0.23750 0.25060 0.25203 0.27051 0.28059 Eigenvalues --- 0.31418 0.31916 0.33714 0.35037 0.35173 Eigenvalues --- 0.35178 0.35192 0.35211 0.35228 0.35319 Eigenvalues --- 0.35411 0.35461 0.36100 0.39694 0.41822 Eigenvalues --- 0.41895 0.41964 0.42088 0.45215 0.45695 Eigenvalues --- 0.45840 0.46203 0.46318 0.46417 0.46694 Eigenvalues --- 0.51222 0.53646 0.97353 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-3.59205912D-07. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.43822 -0.42218 -0.19881 0.17458 0.03206 RFO-DIIS coefs: -0.00641 -0.03803 0.02057 0.00000 Iteration 1 RMS(Cart)= 0.00082262 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93032 -0.00004 -0.00004 -0.00010 -0.00014 2.93019 R2 2.84814 -0.00002 -0.00012 0.00003 -0.00009 2.84805 R3 2.71126 0.00013 0.00041 0.00015 0.00056 2.71182 R4 2.06756 0.00001 -0.00006 0.00008 0.00002 2.06759 R5 2.82622 -0.00014 -0.00050 -0.00009 -0.00059 2.82563 R6 2.29685 0.00015 0.00013 0.00008 0.00021 2.29707 R7 2.64656 0.00002 0.00003 0.00005 0.00008 2.64664 R8 2.64770 0.00003 0.00009 0.00002 0.00011 2.64780 R9 2.62819 0.00003 0.00003 0.00003 0.00006 2.62824 R10 2.04567 0.00002 -0.00003 0.00009 0.00005 2.04572 R11 2.62843 0.00001 -0.00005 0.00004 -0.00001 2.62842 R12 2.04626 0.00001 -0.00000 0.00003 0.00002 2.04629 R13 2.63528 0.00005 0.00008 0.00005 0.00013 2.63540 R14 2.04706 0.00001 -0.00000 0.00003 0.00002 2.04708 R15 2.61982 0.00000 -0.00007 0.00002 -0.00004 2.61977 R16 2.04675 0.00001 -0.00001 0.00003 0.00002 2.04676 R17 2.04503 0.00001 0.00001 0.00002 0.00003 2.04506 R18 2.63535 0.00005 0.00004 0.00007 0.00011 2.63546 R19 2.63692 -0.00001 -0.00007 0.00002 -0.00006 2.63686 R20 2.63041 0.00001 0.00002 0.00001 0.00003 2.63044 R21 2.04989 0.00001 -0.00001 0.00003 0.00002 2.04991 R22 2.62954 0.00002 -0.00001 0.00005 0.00003 2.62958 R23 2.04750 0.00001 0.00000 0.00003 0.00003 2.04753 R24 2.63193 0.00002 0.00004 0.00000 0.00004 2.63198 R25 2.04752 0.00001 0.00000 0.00002 0.00002 2.04755 R26 2.62877 0.00003 -0.00000 0.00005 0.00005 2.62882 R27 2.04782 0.00001 -0.00000 0.00002 0.00002 2.04783 R28 2.04522 0.00001 0.00004 0.00001 0.00004 2.04526 R29 1.82486 0.00003 0.00000 0.00006 0.00006 1.82492 A1 1.97071 0.00001 0.00010 0.00003 0.00013 1.97084 A2 1.88351 -0.00001 0.00001 -0.00007 -0.00006 1.88346 A3 1.89579 0.00001 0.00029 0.00002 0.00030 1.89609 A4 1.90539 -0.00001 -0.00023 -0.00003 -0.00026 1.90513 A5 1.88693 0.00000 -0.00002 0.00012 0.00009 1.88702 A6 1.92152 -0.00001 -0.00014 -0.00008 -0.00022 1.92130 A7 2.05400 0.00001 0.00022 -0.00001 0.00021 2.05421 A8 2.11664 -0.00003 -0.00038 0.00005 -0.00033 2.11631 A9 2.11155 0.00003 0.00017 -0.00004 0.00013 2.11168 A10 2.14151 -0.00004 -0.00008 -0.00008 -0.00016 2.14135 A11 2.06403 0.00004 0.00017 0.00005 0.00023 2.06425 A12 2.07753 -0.00000 -0.00009 0.00003 -0.00006 2.07747 A13 2.10050 0.00001 0.00007 -0.00000 0.00006 2.10056 A14 2.11068 -0.00001 -0.00003 -0.00003 -0.00006 2.11063 A15 2.07165 0.00001 -0.00003 0.00003 -0.00001 2.07165 A16 2.09576 -0.00000 -0.00001 -0.00001 -0.00003 2.09573 A17 2.08997 -0.00000 -0.00002 -0.00002 -0.00004 2.08992 A18 2.09746 0.00001 0.00003 0.00004 0.00007 2.09753 A19 2.09434 -0.00000 -0.00002 0.00000 -0.00002 2.09432 A20 2.09404 0.00001 0.00003 0.00002 0.00005 2.09409 A21 2.09481 -0.00000 -0.00001 -0.00002 -0.00003 2.09478 A22 2.09459 0.00001 0.00002 0.00002 0.00004 2.09464 A23 2.09544 -0.00000 -0.00001 -0.00001 -0.00002 2.09543 A24 2.09315 -0.00001 -0.00002 -0.00001 -0.00003 2.09312 A25 2.10358 -0.00000 0.00004 -0.00003 0.00000 2.10358 A26 2.07404 0.00001 0.00008 -0.00004 0.00004 2.07408 A27 2.10555 -0.00000 -0.00012 0.00007 -0.00004 2.10551 A28 2.08564 -0.00003 -0.00020 0.00006 -0.00014 2.08550 A29 2.11883 0.00003 0.00024 -0.00005 0.00018 2.11901 A30 2.07862 -0.00000 -0.00004 -0.00001 -0.00004 2.07857 A31 2.10524 0.00001 0.00004 0.00001 0.00005 2.10529 A32 2.09041 -0.00000 -0.00002 -0.00002 -0.00004 2.09037 A33 2.08754 -0.00000 -0.00003 0.00001 -0.00001 2.08752 A34 2.09464 -0.00001 -0.00003 -0.00001 -0.00003 2.09461 A35 2.09095 -0.00000 -0.00003 0.00001 -0.00003 2.09093 A36 2.09755 0.00001 0.00006 0.00000 0.00006 2.09761 A37 2.08812 -0.00000 -0.00002 -0.00000 -0.00002 2.08810 A38 2.09749 0.00000 0.00004 0.00000 0.00005 2.09754 A39 2.09756 -0.00000 -0.00002 -0.00000 -0.00002 2.09754 A40 2.09915 0.00001 0.00002 0.00002 0.00004 2.09918 A41 2.09464 0.00000 0.00001 0.00001 0.00001 2.09465 A42 2.08940 -0.00001 -0.00003 -0.00003 -0.00005 2.08935 A43 2.10057 0.00000 0.00002 -0.00001 0.00001 2.10058 A44 2.08812 0.00001 0.00011 0.00000 0.00011 2.08823 A45 2.09447 -0.00001 -0.00013 0.00001 -0.00012 2.09435 A46 1.90707 -0.00006 -0.00021 -0.00016 -0.00037 1.90670 D1 3.01494 0.00001 0.00018 0.00012 0.00030 3.01524 D2 -0.17414 0.00001 0.00048 0.00005 0.00054 -0.17360 D3 -1.16069 0.00000 -0.00004 0.00006 0.00002 -1.16067 D4 1.93342 0.00000 0.00026 -0.00000 0.00025 1.93367 D5 0.92217 -0.00001 -0.00005 -0.00006 -0.00010 0.92206 D6 -2.26691 -0.00000 0.00025 -0.00012 0.00013 -2.26678 D7 -1.64487 -0.00002 -0.00136 -0.00021 -0.00156 -1.64643 D8 1.48102 -0.00001 -0.00123 -0.00020 -0.00143 1.47960 D9 2.54327 0.00000 -0.00127 -0.00013 -0.00140 2.54187 D10 -0.61402 0.00000 -0.00114 -0.00012 -0.00126 -0.61528 D11 0.45298 0.00001 -0.00095 -0.00009 -0.00104 0.45194 D12 -2.70431 0.00001 -0.00082 -0.00008 -0.00090 -2.70521 D13 1.09782 0.00000 -0.00267 0.00007 -0.00260 1.09522 D14 -3.03744 -0.00000 -0.00269 0.00005 -0.00263 -3.04008 D15 -0.96864 -0.00001 -0.00294 0.00013 -0.00281 -0.97144 D16 -0.38941 0.00001 0.00173 0.00005 0.00178 -0.38764 D17 2.76919 0.00000 0.00179 -0.00013 0.00166 2.77085 D18 2.79951 0.00001 0.00145 0.00011 0.00156 2.80107 D19 -0.32507 0.00000 0.00151 -0.00007 0.00144 -0.32363 D20 -3.12191 0.00000 -0.00003 -0.00000 -0.00003 -3.12195 D21 -0.00894 0.00000 0.00015 -0.00025 -0.00010 -0.00903 D22 0.00254 0.00000 -0.00009 0.00018 0.00009 0.00264 D23 3.11552 0.00000 0.00009 -0.00006 0.00003 3.11555 D24 3.13278 -0.00000 -0.00006 0.00003 -0.00003 3.13275 D25 -0.01529 0.00000 -0.00007 0.00011 0.00005 -0.01525 D26 0.00756 -0.00000 0.00000 -0.00015 -0.00015 0.00741 D27 -3.14052 -0.00000 -0.00001 -0.00006 -0.00007 -3.14059 D28 -0.00981 -0.00000 0.00012 -0.00010 0.00001 -0.00980 D29 3.12914 -0.00000 0.00015 -0.00017 -0.00002 3.12912 D30 -3.12342 -0.00000 -0.00006 0.00014 0.00007 -3.12334 D31 0.01553 -0.00000 -0.00003 0.00007 0.00004 0.01557 D32 0.00701 -0.00000 -0.00005 -0.00001 -0.00006 0.00695 D33 -3.13553 0.00000 -0.00006 0.00001 -0.00004 -3.13557 D34 -3.13192 -0.00000 -0.00008 0.00005 -0.00003 -3.13195 D35 0.00872 0.00000 -0.00009 0.00008 -0.00001 0.00871 D36 0.00306 0.00000 -0.00004 0.00004 0.00000 0.00306 D37 -3.13854 0.00000 -0.00006 0.00006 -0.00001 -3.13855 D38 -3.13759 0.00000 -0.00003 0.00002 -0.00001 -3.13760 D39 0.00400 -0.00000 -0.00006 0.00003 -0.00002 0.00397 D40 -0.01038 0.00000 0.00006 0.00004 0.00010 -0.01028 D41 3.13781 -0.00000 0.00007 -0.00005 0.00002 3.13783 D42 3.13122 0.00000 0.00009 0.00002 0.00011 3.13133 D43 -0.00377 -0.00000 0.00009 -0.00006 0.00003 -0.00374 D44 3.11959 0.00000 0.00012 0.00002 0.00014 3.11974 D45 -0.02487 0.00000 0.00002 0.00011 0.00013 -0.02474 D46 -0.00666 0.00000 -0.00001 0.00002 0.00001 -0.00665 D47 3.13206 0.00000 -0.00011 0.00011 -0.00000 3.13206 D48 -3.12621 -0.00000 -0.00017 -0.00005 -0.00022 -3.12643 D49 0.02237 -0.00000 -0.00019 -0.00002 -0.00021 0.02216 D50 -0.00025 -0.00000 -0.00004 -0.00005 -0.00009 -0.00034 D51 -3.13486 -0.00000 -0.00007 -0.00001 -0.00008 -3.13494 D52 0.00787 0.00000 0.00004 0.00001 0.00005 0.00792 D53 3.13997 0.00000 0.00001 0.00005 0.00006 3.14003 D54 -3.13086 0.00000 0.00014 -0.00008 0.00006 -3.13080 D55 0.00124 0.00000 0.00010 -0.00004 0.00007 0.00131 D56 -0.00209 -0.00000 -0.00002 -0.00001 -0.00004 -0.00213 D57 3.13479 -0.00000 -0.00002 0.00000 -0.00002 3.13477 D58 -3.13415 -0.00000 0.00001 -0.00005 -0.00004 -3.13419 D59 0.00273 -0.00000 0.00002 -0.00004 -0.00002 0.00271 D60 -0.00479 -0.00000 -0.00002 -0.00001 -0.00004 -0.00483 D61 3.13874 -0.00000 -0.00002 -0.00000 -0.00002 3.13872 D62 3.14151 -0.00000 -0.00003 -0.00003 -0.00006 3.14145 D63 0.00187 -0.00000 -0.00003 -0.00002 -0.00005 0.00182 D64 0.00598 0.00000 0.00006 0.00004 0.00010 0.00608 D65 3.14056 0.00000 0.00008 0.00001 0.00009 3.14066 D66 -3.13755 0.00000 0.00005 0.00003 0.00009 -3.13746 D67 -0.00297 0.00000 0.00008 -0.00000 0.00008 -0.00289 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.003311 0.001800 NO RMS Displacement 0.000823 0.001200 YES Predicted change in Energy=-1.727911D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013312 0.095210 0.022695 2 6 0 -0.001482 -0.038914 1.567427 3 6 0 1.326192 -0.035164 2.255224 4 6 0 2.518371 -0.368583 1.600199 5 6 0 3.724079 -0.371607 2.293454 6 6 0 3.753767 -0.031278 3.641749 7 6 0 2.572422 0.305445 4.302005 8 6 0 1.367938 0.297517 3.615673 9 1 0 0.444757 0.553720 4.118920 10 1 0 2.594739 0.573362 5.351210 11 1 0 4.694510 -0.028721 4.178841 12 1 0 4.638283 -0.642214 1.780069 13 1 0 2.518507 -0.653717 0.555874 14 8 0 -1.035769 -0.094705 2.203596 15 6 0 -1.384885 -0.094517 -0.572460 16 6 0 -1.765428 -1.355000 -1.032188 17 6 0 -3.035644 -1.562720 -1.562262 18 6 0 -3.936318 -0.505331 -1.646061 19 6 0 -3.559919 0.757465 -1.194935 20 6 0 -2.292994 0.961465 -0.657838 21 1 0 -2.004882 1.944823 -0.309428 22 1 0 -4.255561 1.585845 -1.259761 23 1 0 -4.923542 -0.662533 -2.064012 24 1 0 -3.316774 -2.547195 -1.916889 25 1 0 -1.065049 -2.181668 -0.979259 26 8 0 0.467317 1.405721 -0.310277 27 1 0 1.380378 1.495960 -0.009013 28 1 0 0.649118 -0.666392 -0.399497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550590 0.000000 3 C 2.606809 1.495257 0.000000 4 C 3.018781 2.541537 1.400542 0.000000 5 C 4.397994 3.810197 2.421677 1.390807 0.000000 6 C 5.225365 4.290077 2.795638 2.409960 1.390900 7 C 5.004270 3.771137 2.420417 2.785138 2.412258 8 C 3.854642 2.486726 1.401157 2.414399 2.783413 9 H 4.147182 2.657152 2.144079 3.390350 3.865554 10 H 5.951775 4.629498 3.400683 3.868226 3.393854 11 H 6.281122 5.373260 3.878906 3.391236 2.148020 12 H 5.026877 4.683653 3.400622 2.145054 1.082849 13 H 2.693563 2.784164 2.166106 1.082550 2.133582 14 O 2.416157 1.215555 2.363275 3.615385 4.768742 15 C 1.507123 2.548728 3.917813 4.475597 5.864448 16 C 2.507149 3.406111 4.701825 5.123808 6.493199 17 C 3.794116 4.617693 5.994351 6.501862 7.872684 18 C 4.305273 5.101665 6.567730 7.226334 8.615064 19 C 3.807838 4.574641 6.033733 6.784274 8.154771 20 C 2.531891 3.347177 4.751600 5.478776 6.833181 21 H 2.738197 3.386947 4.646917 5.427553 6.705358 22 H 4.675828 5.360040 6.792552 7.608240 8.951626 23 H 5.388773 6.148409 7.622897 8.300296 9.687801 24 H 4.653725 5.424307 6.728593 7.152984 8.487272 25 H 2.700784 3.494021 4.559319 4.773026 6.076407 26 O 1.435031 2.415060 3.065226 3.317362 4.532638 27 H 1.976228 2.598180 2.733870 2.713136 3.779165 28 H 1.094119 2.164671 2.811480 2.753467 4.098081 6 7 8 9 10 6 C 0.000000 7 C 1.394596 0.000000 8 C 2.408520 1.386325 0.000000 9 H 3.394034 2.149911 1.082202 0.000000 10 H 2.152021 1.083101 2.143180 2.478174 0.000000 11 H 1.083269 2.151765 3.389642 4.289898 2.479111 12 H 2.149758 3.394997 3.866225 4.948347 4.290308 13 H 3.381704 3.867350 3.404559 4.295770 4.950432 14 O 5.001197 4.193148 2.815246 2.506168 4.851224 15 C 6.645999 6.291316 5.027144 5.077090 7.167519 16 C 7.352513 7.073022 5.843920 5.921321 7.967271 17 C 8.690406 8.326469 7.047200 6.990590 9.168433 18 C 9.344681 8.854408 7.514355 7.317814 9.632241 19 C 8.803729 8.247805 6.901976 6.657026 8.986975 20 C 7.485673 6.978730 5.666228 5.520774 7.755592 21 H 7.258017 6.701088 5.431017 5.248443 7.421606 22 H 9.528339 8.899102 7.553369 7.217235 9.573749 23 H 10.404320 9.881934 8.530136 8.278076 10.631909 24 H 9.339211 9.027449 7.787693 7.758594 9.874671 25 H 7.014192 6.878131 5.760137 5.979406 7.814031 26 O 5.337062 5.187988 4.177596 4.510454 6.105012 27 H 4.614487 4.628517 3.817691 4.336245 5.572956 28 H 5.135551 5.171817 4.191350 4.684712 6.196214 11 12 13 14 15 11 H 0.000000 12 H 2.476619 0.000000 13 H 4.272177 2.447904 0.000000 14 O 6.061522 5.716119 3.957318 0.000000 15 C 7.716102 6.489447 4.101501 2.797922 0.000000 16 C 8.405036 7.030247 4.622320 3.548386 1.394625 17 C 9.750318 8.420670 6.013434 4.509574 2.420813 18 C 10.423427 9.234765 6.821679 4.837525 2.798427 19 C 9.880848 8.832909 6.481052 4.318279 2.417462 20 C 8.555649 7.520490 5.218472 3.299077 1.395368 21 H 8.301884 7.429024 5.287930 3.378482 2.147671 22 H 10.596650 9.659466 7.362077 5.018580 3.396584 23 H 11.483982 10.305623 7.889739 5.800834 3.881940 24 H 10.376961 8.976603 6.614403 5.309999 3.399311 25 H 8.025815 6.520108 4.187260 3.806158 2.150343 26 O 6.330795 5.095149 3.032966 3.290912 2.397939 27 H 5.553939 4.287953 2.497107 3.641925 3.239409 28 H 6.142720 4.545826 2.099408 3.153056 2.119935 16 17 18 19 20 16 C 0.000000 17 C 1.391969 0.000000 18 C 2.410714 1.391513 0.000000 19 C 2.776543 2.406876 1.392782 0.000000 20 C 2.405093 2.782270 2.414247 1.391111 0.000000 21 H 3.386524 3.864573 3.394154 2.147576 1.082307 22 H 3.860197 3.390157 2.150386 1.083667 2.145655 23 H 3.393796 2.150871 1.083516 2.152011 3.396245 24 H 2.147255 1.083506 2.150905 3.391329 3.865752 25 H 1.084763 2.146214 3.391005 3.861268 3.389756 26 O 3.623243 4.759186 4.982815 4.173906 2.817353 27 H 4.367030 5.591902 5.912051 5.134036 3.768331 28 H 2.589307 3.966472 4.754585 4.513988 3.372340 21 22 23 24 25 21 H 0.000000 22 H 2.469323 0.000000 23 H 4.288991 2.479560 0.000000 24 H 4.948052 4.288958 2.480988 0.000000 25 H 4.284843 4.944916 4.286306 2.466379 0.000000 26 O 2.530296 4.820741 6.034453 5.703166 3.957909 27 H 3.428078 5.773757 6.972913 6.484623 4.521774 28 H 3.724281 5.465209 5.815940 4.644158 2.360202 26 27 28 26 O 0.000000 27 H 0.965704 0.000000 28 H 2.081986 2.315812 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 0.480475 -0.653820 0.339497 2 6 0 -0.461277 0.464193 -0.177688 3 6 0 -1.932542 0.198186 -0.157381 4 6 0 -2.467024 -1.096237 -0.139625 5 6 0 -3.844545 -1.287951 -0.144689 6 6 0 -4.700826 -0.191928 -0.155689 7 6 0 -4.178254 1.100979 -0.170050 8 6 0 -2.805455 1.294032 -0.177039 9 1 0 -2.389072 2.292817 -0.191681 10 1 0 -4.844092 1.955224 -0.175774 11 1 0 -5.773512 -0.342969 -0.153972 12 1 0 -4.247054 -2.293209 -0.142555 13 1 0 -1.821253 -1.965040 -0.148386 14 8 0 -0.024528 1.539024 -0.540404 15 6 0 1.938021 -0.345589 0.111521 16 6 0 2.571265 -0.829592 -1.032910 17 6 0 3.909614 -0.537458 -1.280004 18 6 0 4.631424 0.236383 -0.376418 19 6 0 4.006596 0.717023 0.771806 20 6 0 2.666747 0.431055 1.013093 21 1 0 2.185902 0.806115 1.907245 22 1 0 4.563670 1.317993 1.480916 23 1 0 5.675052 0.460154 -0.562894 24 1 0 4.388740 -0.921652 -2.172651 25 1 0 2.017585 -1.441832 -1.736693 26 8 0 0.247046 -0.811730 1.746582 27 1 0 -0.664116 -1.098810 1.887842 28 1 0 0.242694 -1.582789 -0.187356 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6595793 0.2516190 0.2456485 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 990.1236611083 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.34D-06 NBF= 504 NBsUse= 503 1.00D-06 EigRej= 7.30D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-13362/630951/Gau-8227.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000462 0.000017 -0.000013 Ang= -0.05 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= 14932083. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 171. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 738 718. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 171. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1455 252. Error on total polarization charges = 0.01835 SCF Done: E(RB3LYP) = -691.367679382 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016002 -0.000036594 0.000024137 2 6 0.000032251 0.000001923 -0.000035635 3 6 -0.000016294 0.000008624 0.000001007 4 6 0.000006449 -0.000005221 0.000000703 5 6 0.000000557 -0.000002165 0.000002182 6 6 -0.000000264 -0.000000201 0.000000712 7 6 -0.000001235 -0.000000962 -0.000001293 8 6 0.000001074 0.000001199 0.000005070 9 1 -0.000003510 0.000002501 -0.000002731 10 1 -0.000000623 0.000002847 0.000002252 11 1 -0.000000925 -0.000001163 0.000004306 12 1 0.000000373 -0.000003653 0.000001392 13 1 -0.000000198 -0.000002922 0.000000355 14 8 -0.000026523 0.000000135 0.000018718 15 6 0.000007430 0.000004057 -0.000000828 16 6 -0.000006900 -0.000004707 -0.000004507 17 6 0.000007873 -0.000002305 0.000002119 18 6 0.000000093 0.000010014 -0.000000454 19 6 -0.000005214 -0.000005276 -0.000006120 20 6 0.000009002 0.000004179 0.000002957 21 1 0.000001917 0.000000278 -0.000002710 22 1 0.000002144 0.000004345 -0.000002988 23 1 -0.000000405 0.000001360 -0.000002612 24 1 -0.000001088 -0.000000713 0.000000037 25 1 0.000000976 -0.000003852 0.000002019 26 8 0.000001276 0.000032934 -0.000009308 27 1 0.000008239 -0.000005544 0.000002319 28 1 -0.000000474 0.000000882 -0.000001102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036594 RMS 0.000009741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032125 RMS 0.000004729 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 3 4 6 7 8 9 10 11 12 13 14 DE= -3.16D-07 DEPred=-1.73D-07 R= 1.83D+00 Trust test= 1.83D+00 RLast= 6.65D-03 DXMaxT set to 3.57D-01 ITU= 0 0 1 1 1 1 1 1 1 0 0 -1 -1 0 Eigenvalues --- 0.00100 0.00207 0.00702 0.00757 0.01520 Eigenvalues --- 0.01689 0.02031 0.02110 0.02115 0.02122 Eigenvalues --- 0.02125 0.02132 0.02138 0.02142 0.02144 Eigenvalues --- 0.02147 0.02148 0.02149 0.02152 0.02154 Eigenvalues --- 0.02165 0.02181 0.03841 0.05470 0.06612 Eigenvalues --- 0.08128 0.15215 0.15940 0.15996 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16013 Eigenvalues --- 0.16094 0.16232 0.19078 0.19541 0.21856 Eigenvalues --- 0.21996 0.22009 0.22028 0.22292 0.23515 Eigenvalues --- 0.23782 0.25053 0.25277 0.26982 0.28126 Eigenvalues --- 0.31232 0.31720 0.33638 0.35027 0.35172 Eigenvalues --- 0.35176 0.35190 0.35211 0.35227 0.35306 Eigenvalues --- 0.35404 0.35461 0.35675 0.37937 0.41797 Eigenvalues --- 0.41954 0.41965 0.42147 0.45236 0.45635 Eigenvalues --- 0.45831 0.46200 0.46298 0.46510 0.46621 Eigenvalues --- 0.49961 0.53690 0.94104 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.97848546D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.93008 0.16996 -0.22738 0.21870 -0.09135 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00037966 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93019 -0.00002 0.00001 -0.00008 -0.00007 2.93012 R2 2.84805 -0.00001 0.00001 -0.00002 -0.00001 2.84803 R3 2.71182 0.00003 -0.00003 0.00013 0.00010 2.71191 R4 2.06759 -0.00000 0.00000 -0.00000 -0.00000 2.06758 R5 2.82563 -0.00000 0.00005 -0.00010 -0.00005 2.82557 R6 2.29707 0.00003 -0.00001 0.00005 0.00005 2.29711 R7 2.64664 0.00001 0.00002 -0.00001 0.00002 2.64666 R8 2.64780 0.00000 -0.00001 0.00001 0.00000 2.64781 R9 2.62824 0.00000 0.00000 0.00001 0.00001 2.62825 R10 2.04572 0.00000 -0.00001 0.00002 0.00001 2.04573 R11 2.62842 0.00000 -0.00000 0.00001 0.00000 2.62843 R12 2.04629 0.00000 0.00000 0.00000 0.00001 2.04629 R13 2.63540 0.00000 -0.00001 0.00001 0.00001 2.63541 R14 2.04708 0.00000 0.00000 0.00000 0.00000 2.04709 R15 2.61977 0.00000 0.00001 0.00000 0.00001 2.61978 R16 2.04676 0.00000 0.00000 0.00000 0.00001 2.04677 R17 2.04506 0.00000 0.00000 0.00000 0.00000 2.04507 R18 2.63546 0.00001 0.00000 0.00002 0.00002 2.63548 R19 2.63686 -0.00000 0.00000 -0.00001 -0.00001 2.63686 R20 2.63044 -0.00000 0.00000 -0.00001 -0.00001 2.63043 R21 2.04991 0.00000 0.00000 0.00001 0.00001 2.04992 R22 2.62958 0.00001 0.00000 0.00002 0.00002 2.62960 R23 2.04753 0.00000 0.00000 0.00000 0.00000 2.04753 R24 2.63198 -0.00000 -0.00000 -0.00001 -0.00001 2.63197 R25 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 R26 2.62882 0.00001 0.00000 0.00001 0.00002 2.62883 R27 2.04783 0.00000 0.00000 0.00001 0.00001 2.04784 R28 2.04526 -0.00000 0.00000 -0.00000 -0.00000 2.04526 R29 1.82492 0.00001 0.00000 0.00001 0.00002 1.82493 A1 1.97084 0.00001 -0.00003 0.00008 0.00006 1.97090 A2 1.88346 -0.00001 -0.00000 -0.00005 -0.00006 1.88340 A3 1.89609 0.00000 -0.00000 0.00004 0.00004 1.89613 A4 1.90513 -0.00000 -0.00002 0.00001 -0.00002 1.90511 A5 1.88702 -0.00000 -0.00001 0.00003 0.00002 1.88704 A6 1.92130 0.00000 0.00007 -0.00011 -0.00004 1.92126 A7 2.05421 0.00000 0.00006 -0.00008 -0.00002 2.05419 A8 2.11631 0.00000 -0.00003 0.00006 0.00003 2.11634 A9 2.11168 -0.00000 -0.00004 0.00003 -0.00001 2.11167 A10 2.14135 0.00000 0.00006 -0.00009 -0.00004 2.14131 A11 2.06425 0.00000 -0.00004 0.00008 0.00004 2.06429 A12 2.07747 -0.00000 -0.00001 0.00001 -0.00000 2.07747 A13 2.10056 0.00000 0.00001 -0.00000 0.00000 2.10057 A14 2.11063 -0.00000 0.00002 -0.00004 -0.00002 2.11061 A15 2.07165 -0.00000 -0.00003 0.00004 0.00001 2.07166 A16 2.09573 -0.00000 -0.00000 -0.00000 -0.00000 2.09573 A17 2.08992 -0.00000 0.00001 -0.00001 -0.00000 2.08992 A18 2.09753 0.00000 -0.00000 0.00001 0.00001 2.09754 A19 2.09432 0.00000 0.00000 -0.00000 -0.00000 2.09432 A20 2.09409 0.00000 -0.00000 0.00002 0.00001 2.09410 A21 2.09478 -0.00000 0.00000 -0.00001 -0.00001 2.09477 A22 2.09464 0.00000 0.00000 0.00001 0.00001 2.09465 A23 2.09543 -0.00000 -0.00000 -0.00001 -0.00001 2.09542 A24 2.09312 -0.00000 -0.00000 -0.00000 -0.00000 2.09312 A25 2.10358 0.00000 0.00001 -0.00001 -0.00001 2.10357 A26 2.07408 -0.00000 -0.00001 -0.00000 -0.00001 2.07407 A27 2.10551 0.00000 -0.00000 0.00002 0.00002 2.10552 A28 2.08550 0.00001 0.00002 -0.00000 0.00002 2.08552 A29 2.11901 -0.00001 -0.00002 -0.00000 -0.00002 2.11899 A30 2.07857 0.00000 0.00000 0.00000 0.00000 2.07858 A31 2.10529 -0.00000 -0.00000 -0.00000 -0.00001 2.10528 A32 2.09037 0.00000 0.00000 0.00001 0.00001 2.09038 A33 2.08752 0.00000 0.00000 -0.00000 -0.00000 2.08752 A34 2.09461 0.00000 0.00000 0.00000 0.00000 2.09461 A35 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A36 2.09761 -0.00000 -0.00000 0.00000 -0.00000 2.09761 A37 2.08810 0.00000 -0.00000 0.00000 0.00000 2.08810 A38 2.09754 -0.00000 -0.00000 0.00000 -0.00000 2.09754 A39 2.09754 -0.00000 0.00000 -0.00000 -0.00000 2.09754 A40 2.09918 -0.00000 0.00000 -0.00000 -0.00000 2.09918 A41 2.09465 0.00000 0.00000 0.00001 0.00001 2.09467 A42 2.08935 -0.00000 -0.00000 -0.00001 -0.00001 2.08934 A43 2.10058 -0.00000 -0.00000 -0.00000 -0.00000 2.10058 A44 2.08823 0.00000 -0.00000 0.00001 0.00001 2.08824 A45 2.09435 0.00000 0.00000 -0.00001 -0.00001 2.09434 A46 1.90670 -0.00001 -0.00001 -0.00007 -0.00007 1.90662 D1 3.01524 0.00000 0.00030 0.00000 0.00030 3.01554 D2 -0.17360 0.00000 0.00023 0.00001 0.00024 -0.17336 D3 -1.16067 0.00000 0.00025 0.00003 0.00027 -1.16040 D4 1.93367 -0.00000 0.00018 0.00003 0.00021 1.93388 D5 0.92206 0.00000 0.00033 -0.00012 0.00021 0.92227 D6 -2.26678 -0.00000 0.00026 -0.00011 0.00015 -2.26663 D7 -1.64643 -0.00000 0.00017 -0.00012 0.00005 -1.64639 D8 1.47960 -0.00000 0.00013 -0.00004 0.00009 1.47969 D9 2.54187 0.00000 0.00021 -0.00011 0.00009 2.54197 D10 -0.61528 0.00000 0.00017 -0.00003 0.00014 -0.61515 D11 0.45194 0.00000 0.00014 0.00000 0.00015 0.45209 D12 -2.70521 0.00000 0.00010 0.00009 0.00019 -2.70502 D13 1.09522 -0.00000 0.00038 -0.00002 0.00036 1.09558 D14 -3.04008 0.00000 0.00033 0.00005 0.00038 -3.03969 D15 -0.97144 -0.00000 0.00034 0.00002 0.00037 -0.97108 D16 -0.38764 -0.00000 -0.00062 -0.00007 -0.00069 -0.38832 D17 2.77085 -0.00000 -0.00055 -0.00010 -0.00065 2.77020 D18 2.80107 -0.00000 -0.00056 -0.00007 -0.00063 2.80044 D19 -0.32363 -0.00000 -0.00049 -0.00010 -0.00059 -0.32422 D20 -3.12195 0.00000 0.00003 0.00002 0.00005 -3.12189 D21 -0.00903 0.00000 -0.00004 0.00007 0.00003 -0.00900 D22 0.00264 -0.00000 -0.00004 0.00005 0.00001 0.00265 D23 3.11555 -0.00000 -0.00011 0.00011 -0.00001 3.11554 D24 3.13275 -0.00000 0.00000 -0.00003 -0.00003 3.13272 D25 -0.01525 -0.00000 -0.00005 -0.00001 -0.00005 -0.01530 D26 0.00741 0.00000 0.00007 -0.00006 0.00001 0.00743 D27 -3.14059 -0.00000 0.00002 -0.00003 -0.00001 -3.14060 D28 -0.00980 -0.00000 -0.00000 -0.00003 -0.00003 -0.00983 D29 3.12912 -0.00000 -0.00003 0.00001 -0.00002 3.12910 D30 -3.12334 0.00000 0.00007 -0.00008 -0.00001 -3.12335 D31 0.01557 0.00000 0.00004 -0.00004 0.00000 0.01557 D32 0.00695 0.00000 0.00001 0.00001 0.00002 0.00698 D33 -3.13557 0.00000 -0.00000 0.00002 0.00002 -3.13556 D34 -3.13195 0.00000 0.00004 -0.00003 0.00001 -3.13194 D35 0.00871 0.00000 0.00003 -0.00002 0.00000 0.00871 D36 0.00306 -0.00000 0.00002 -0.00001 0.00001 0.00307 D37 -3.13855 0.00000 0.00001 0.00002 0.00002 -3.13853 D38 -3.13760 0.00000 0.00003 -0.00002 0.00001 -3.13759 D39 0.00397 0.00000 0.00002 0.00001 0.00003 0.00401 D40 -0.01028 -0.00000 -0.00006 0.00004 -0.00002 -0.01030 D41 3.13783 0.00000 -0.00001 0.00001 0.00000 3.13784 D42 3.13133 -0.00000 -0.00005 0.00001 -0.00004 3.13129 D43 -0.00374 -0.00000 0.00000 -0.00002 -0.00001 -0.00375 D44 3.11974 0.00000 -0.00004 0.00010 0.00006 3.11980 D45 -0.02474 0.00000 -0.00001 0.00007 0.00006 -0.02467 D46 -0.00665 0.00000 -0.00000 0.00002 0.00002 -0.00664 D47 3.13206 0.00000 0.00003 -0.00001 0.00002 3.13208 D48 -3.12643 -0.00000 0.00002 -0.00009 -0.00006 -3.12649 D49 0.02216 -0.00000 0.00003 -0.00008 -0.00005 0.02211 D50 -0.00034 -0.00000 -0.00001 -0.00000 -0.00002 -0.00036 D51 -3.13494 -0.00000 -0.00001 0.00001 -0.00000 -3.13494 D52 0.00792 0.00000 0.00002 -0.00002 -0.00000 0.00792 D53 3.14003 -0.00000 0.00001 -0.00001 -0.00000 3.14002 D54 -3.13080 -0.00000 -0.00001 0.00001 -0.00000 -3.13080 D55 0.00131 -0.00000 -0.00002 0.00001 -0.00000 0.00130 D56 -0.00213 -0.00000 -0.00002 0.00000 -0.00002 -0.00214 D57 3.13477 -0.00000 -0.00001 -0.00000 -0.00001 3.13476 D58 -3.13419 -0.00000 -0.00001 -0.00000 -0.00002 -3.13421 D59 0.00271 -0.00000 -0.00000 -0.00001 -0.00001 0.00270 D60 -0.00483 0.00000 0.00001 0.00001 0.00002 -0.00481 D61 3.13872 0.00000 0.00001 -0.00001 -0.00000 3.13872 D62 3.14145 0.00000 -0.00000 0.00002 0.00001 3.14147 D63 0.00182 -0.00000 0.00000 -0.00001 -0.00001 0.00181 D64 0.00608 0.00000 0.00001 -0.00001 -0.00000 0.00608 D65 3.14066 -0.00000 0.00001 -0.00002 -0.00001 3.14064 D66 -3.13746 0.00000 0.00001 0.00001 0.00002 -3.13744 D67 -0.00289 -0.00000 0.00000 0.00000 0.00001 -0.00288 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001832 0.001800 NO RMS Displacement 0.000380 0.001200 YES Predicted change in Energy=-9.195876D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013389 0.095070 0.022860 2 6 0 -0.001497 -0.039423 1.567523 3 6 0 1.326172 -0.035365 2.255266 4 6 0 2.518327 -0.368988 1.600282 5 6 0 3.724076 -0.371785 2.293474 6 6 0 3.753837 -0.030990 3.641651 7 6 0 2.572521 0.305949 4.301857 8 6 0 1.367990 0.297766 3.615604 9 1 0 0.444829 0.554136 4.118808 10 1 0 2.594905 0.574250 5.350965 11 1 0 4.694603 -0.028237 4.178705 12 1 0 4.638251 -0.642569 1.780124 13 1 0 2.518392 -0.654473 0.556047 14 8 0 -1.035761 -0.095675 2.203735 15 6 0 -1.384932 -0.094578 -0.572369 16 6 0 -1.765444 -1.354978 -1.032382 17 6 0 -3.035617 -1.562583 -1.562593 18 6 0 -3.936286 -0.505166 -1.646248 19 6 0 -3.559928 0.757528 -1.194823 20 6 0 -2.293035 0.961418 -0.657584 21 1 0 -2.004958 1.944706 -0.308955 22 1 0 -4.255553 1.585936 -1.259532 23 1 0 -4.923477 -0.662279 -2.064317 24 1 0 -3.316724 -2.546987 -1.917441 25 1 0 -1.065074 -2.181669 -0.979565 26 8 0 0.467147 1.405765 -0.309742 27 1 0 1.380317 1.495811 -0.008724 28 1 0 0.649129 -0.666319 -0.399576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550553 0.000000 3 C 2.606736 1.495229 0.000000 4 C 3.018807 2.541496 1.400551 0.000000 5 C 4.397987 3.810166 2.421691 1.390810 0.000000 6 C 5.225278 4.290059 2.795647 2.409961 1.390903 7 C 5.004120 3.771131 2.420416 2.785136 2.412262 8 C 3.854491 2.486730 1.401158 2.414407 2.783428 9 H 4.146986 2.657173 2.144076 3.390357 3.865571 10 H 5.951597 4.629506 3.400686 3.868227 3.393857 11 H 6.281039 5.373244 3.878917 3.391247 2.148033 12 H 5.026912 4.683615 3.400637 2.145057 1.082852 13 H 2.693700 2.784099 2.166109 1.082556 2.133597 14 O 2.416163 1.215579 2.363265 3.615301 4.768684 15 C 1.507115 2.548740 3.917794 4.475617 5.864458 16 C 2.507164 3.406127 4.701925 5.123846 6.493290 17 C 3.794119 4.617741 5.994468 6.501903 7.872782 18 C 4.305268 5.101746 6.567799 7.226378 8.615124 19 C 3.807826 4.574726 6.033719 6.784308 8.154770 20 C 2.531867 3.347228 4.751519 5.478791 6.833140 21 H 2.738175 3.387004 4.646755 5.427566 6.705266 22 H 4.675807 5.360133 6.792502 7.608267 8.951593 23 H 5.388771 6.148504 7.622987 8.300347 9.687874 24 H 4.653736 5.424351 6.728760 7.153033 8.487413 25 H 2.700822 3.494005 4.559475 4.773069 6.076547 26 O 1.435082 2.415019 3.064971 3.317421 4.532549 27 H 1.976231 2.598251 2.733694 2.713198 3.779052 28 H 1.094118 2.164669 2.811526 2.753496 4.098118 6 7 8 9 10 6 C 0.000000 7 C 1.394599 0.000000 8 C 2.408532 1.386328 0.000000 9 H 3.394051 2.149925 1.082204 0.000000 10 H 2.152020 1.083104 2.143185 2.478193 0.000000 11 H 1.083271 2.151763 3.389649 4.289910 2.479096 12 H 2.149768 3.395006 3.866242 4.948367 4.290317 13 H 3.381716 3.867354 3.404567 4.295772 4.950439 14 O 5.001203 4.193223 2.815349 2.506373 4.851350 15 C 6.645973 6.291259 5.027090 5.077006 7.167448 16 C 7.352686 7.073240 5.844121 5.921552 7.967539 17 C 8.690605 8.326728 7.047438 6.990874 9.168758 18 C 9.344769 8.854515 7.514462 7.317934 9.632372 19 C 8.803658 8.247687 6.901881 6.656885 8.986818 20 C 7.485516 6.978491 5.666011 5.520480 7.755290 21 H 7.257711 6.700628 5.430594 5.247878 7.421023 22 H 9.528188 8.898877 7.553183 7.216976 9.573451 23 H 10.404440 9.882086 8.530284 8.278249 10.632096 24 H 9.339517 9.027852 7.788052 7.759030 9.875181 25 H 7.014482 6.878500 5.760467 5.979786 7.814483 26 O 5.336675 5.187392 4.177023 4.509747 6.104291 27 H 4.614104 4.627984 3.817227 4.335713 5.572321 28 H 5.135598 5.171868 4.191407 4.684767 6.196271 11 12 13 14 15 11 H 0.000000 12 H 2.476645 0.000000 13 H 4.272203 2.447919 0.000000 14 O 6.061529 5.716026 3.957162 0.000000 15 C 7.716078 6.489473 4.101554 2.797976 0.000000 16 C 8.405230 7.030294 4.622236 3.548342 1.394636 17 C 9.750540 8.420715 6.013345 4.509597 2.420814 18 C 10.423521 9.234804 6.821677 4.837674 2.798429 19 C 9.880765 8.832934 6.481147 4.318514 2.417466 20 C 8.555478 7.520500 5.218605 3.299292 1.395364 21 H 8.301549 7.429029 5.288162 3.378773 2.147673 22 H 10.596475 9.659478 7.362207 5.018873 3.396585 23 H 11.484111 10.305667 7.889727 5.801003 3.881944 24 H 10.377305 8.976660 6.614252 5.309973 3.399315 25 H 8.026139 6.520171 4.187083 3.805999 2.150364 26 O 6.330395 5.095226 3.033443 3.290990 2.397957 27 H 5.553538 4.287981 2.497579 3.642146 3.239388 28 H 6.142774 4.545850 2.099405 3.153048 2.119941 16 17 18 19 20 16 C 0.000000 17 C 1.391963 0.000000 18 C 2.410720 1.391522 0.000000 19 C 2.776552 2.406880 1.392777 0.000000 20 C 2.405102 2.782274 2.414249 1.391120 0.000000 21 H 3.386537 3.864576 3.394150 2.147577 1.082306 22 H 3.860209 3.390171 2.150392 1.083670 2.145656 23 H 3.393802 2.150881 1.083518 2.152008 3.396250 24 H 2.147250 1.083508 2.150915 3.391334 3.865758 25 H 1.084769 2.146212 3.391016 3.861284 3.389772 26 O 3.623310 4.759210 4.982783 4.173836 2.817276 27 H 4.367000 5.591847 5.911993 5.133995 3.768303 28 H 2.589374 3.966516 4.754597 4.513969 3.372302 21 22 23 24 25 21 H 0.000000 22 H 2.469310 0.000000 23 H 4.288988 2.479570 0.000000 24 H 4.948057 4.288973 2.480998 0.000000 25 H 4.284865 4.944935 4.286316 2.466373 0.000000 26 O 2.530170 4.820629 6.034415 5.703211 3.958035 27 H 3.428079 5.773706 6.972850 6.484567 4.521761 28 H 3.724223 5.465170 5.815954 4.644224 2.360331 26 27 28 26 O 0.000000 27 H 0.965712 0.000000 28 H 2.081999 2.315644 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 0.480449 -0.653502 0.339774 2 6 0 -0.461289 0.464007 -0.178413 3 6 0 -1.932531 0.198060 -0.157661 4 6 0 -2.467008 -1.096368 -0.139353 5 6 0 -3.844532 -1.288095 -0.144084 6 6 0 -4.700821 -0.192077 -0.155259 7 6 0 -4.178253 1.100830 -0.170158 8 6 0 -2.805454 1.293896 -0.177513 9 1 0 -2.389070 2.292676 -0.192568 10 1 0 -4.844103 1.955068 -0.175995 11 1 0 -5.773510 -0.343106 -0.153268 12 1 0 -4.247029 -2.293359 -0.141542 13 1 0 -1.821218 -1.965165 -0.147958 14 8 0 -0.024564 1.538509 -0.542208 15 6 0 1.938015 -0.345453 0.111735 16 6 0 2.571422 -0.830343 -1.032244 17 6 0 3.909817 -0.538447 -1.279341 18 6 0 4.631521 0.236045 -0.376213 19 6 0 4.006530 0.717584 0.771538 20 6 0 2.666624 0.431850 1.012829 21 1 0 2.185662 0.807605 1.906625 22 1 0 4.563508 1.319062 1.480298 23 1 0 5.675193 0.459625 -0.562688 24 1 0 4.389070 -0.923329 -2.171626 25 1 0 2.017829 -1.443087 -1.735667 26 8 0 0.246843 -0.810192 1.747019 27 1 0 -0.664249 -1.097495 1.888330 28 1 0 0.242747 -1.582958 -0.186252 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6596974 0.2516163 0.2456481 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 990.1234370205 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.34D-06 NBF= 504 NBsUse= 503 1.00D-06 EigRej= 7.30D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-13362/630951/Gau-8227.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000338 0.000008 -0.000002 Ang= 0.04 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= 14932083. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 244. Iteration 1 A*A^-1 deviation from orthogonality is 4.26D-15 for 1518 715. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2224 1170. Error on total polarization charges = 0.01835 SCF Done: E(RB3LYP) = -691.367679307 A.U. after 8 cycles NFock= 8 Conv=0.37D-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 -0.000006749 -0.000014856 0.000007878 2 6 -0.000002182 0.000002610 -0.000012448 3 6 0.000002700 0.000002812 0.000003205 4 6 0.000004565 -0.000003760 0.000000861 5 6 -0.000001671 -0.000001309 0.000001582 6 6 -0.000002634 -0.000000887 0.000001714 7 6 -0.000000489 0.000000831 -0.000000455 8 6 -0.000000477 0.000000340 0.000001187 9 1 -0.000001747 0.000001956 -0.000001202 10 1 -0.000001329 0.000001710 0.000000620 11 1 -0.000001944 -0.000001214 0.000002259 12 1 -0.000000926 -0.000003249 0.000002869 13 1 -0.000000485 -0.000000865 0.000004312 14 8 -0.000001426 0.000002254 0.000000554 15 6 0.000003146 -0.000001484 -0.000002337 16 6 -0.000001781 -0.000001127 -0.000000593 17 6 0.000002552 0.000000219 0.000001232 18 6 0.000000627 0.000004518 -0.000000673 19 6 -0.000000494 -0.000001264 -0.000004326 20 6 0.000002546 0.000001787 -0.000000175 21 1 0.000002807 0.000000576 -0.000002577 22 1 0.000002492 0.000001679 -0.000002947 23 1 0.000001113 0.000001158 -0.000001957 24 1 -0.000001026 0.000000819 0.000000250 25 1 -0.000000856 0.000000312 0.000001679 26 8 0.000004248 0.000010581 -0.000001681 27 1 0.000001794 -0.000003628 -0.000000308 28 1 -0.000002374 -0.000000518 0.000001479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014856 RMS 0.000003329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010198 RMS 0.000001809 Search for a local minimum. Step number 15 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 6 7 8 9 10 11 12 13 14 15 DE= 7.54D-08 DEPred=-9.20D-09 R=-8.19D+00 Trust test=-8.19D+00 RLast= 1.60D-03 DXMaxT set to 1.78D-01 ITU= -1 0 0 1 1 1 1 1 1 1 0 0 -1 -1 0 Eigenvalues --- 0.00102 0.00207 0.00706 0.00821 0.01518 Eigenvalues --- 0.01689 0.02034 0.02099 0.02115 0.02124 Eigenvalues --- 0.02128 0.02133 0.02138 0.02143 0.02145 Eigenvalues --- 0.02147 0.02147 0.02149 0.02152 0.02158 Eigenvalues --- 0.02168 0.02209 0.03787 0.05294 0.06514 Eigenvalues --- 0.08209 0.14658 0.15770 0.15985 0.15997 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16023 Eigenvalues --- 0.16097 0.16177 0.17879 0.19690 0.21917 Eigenvalues --- 0.21993 0.22013 0.22063 0.22374 0.23549 Eigenvalues --- 0.23760 0.24862 0.25147 0.26416 0.27782 Eigenvalues --- 0.31042 0.31770 0.33878 0.35009 0.35161 Eigenvalues --- 0.35174 0.35187 0.35210 0.35212 0.35241 Eigenvalues --- 0.35377 0.35457 0.35955 0.36567 0.41786 Eigenvalues --- 0.41952 0.41978 0.42178 0.45250 0.45664 Eigenvalues --- 0.45848 0.46179 0.46276 0.46360 0.46625 Eigenvalues --- 0.51004 0.53613 0.94258 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.56013634D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.18171 -0.15084 -0.03086 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009738 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93012 -0.00001 -0.00002 -0.00002 -0.00004 2.93008 R2 2.84803 -0.00000 -0.00001 -0.00001 -0.00001 2.84802 R3 2.71191 0.00001 0.00003 0.00001 0.00004 2.71195 R4 2.06758 -0.00000 0.00000 -0.00001 -0.00001 2.06758 R5 2.82557 0.00001 -0.00003 0.00004 0.00001 2.82559 R6 2.29711 0.00000 0.00001 -0.00001 0.00001 2.29712 R7 2.64666 0.00000 0.00001 0.00000 0.00001 2.64667 R8 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64780 R9 2.62825 -0.00000 0.00000 -0.00000 -0.00000 2.62825 R10 2.04573 -0.00000 0.00000 -0.00001 -0.00001 2.04573 R11 2.62843 -0.00000 0.00000 -0.00000 -0.00000 2.62842 R12 2.04629 -0.00000 0.00000 -0.00000 0.00000 2.04629 R13 2.63541 -0.00000 0.00000 -0.00001 -0.00000 2.63541 R14 2.04709 -0.00000 0.00000 -0.00000 -0.00000 2.04709 R15 2.61978 -0.00000 -0.00000 -0.00000 -0.00000 2.61978 R16 2.04677 -0.00000 0.00000 -0.00000 0.00000 2.04677 R17 2.04507 0.00000 0.00000 -0.00000 0.00000 2.04507 R18 2.63548 -0.00000 0.00001 -0.00001 0.00000 2.63548 R19 2.63686 -0.00000 -0.00000 0.00000 -0.00000 2.63685 R20 2.63043 -0.00000 -0.00000 -0.00000 -0.00000 2.63043 R21 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R22 2.62960 0.00000 0.00000 -0.00000 0.00000 2.62960 R23 2.04753 -0.00000 0.00000 -0.00000 0.00000 2.04753 R24 2.63197 -0.00000 -0.00000 -0.00000 -0.00001 2.63196 R25 2.04755 -0.00000 0.00000 -0.00000 0.00000 2.04755 R26 2.62883 0.00000 0.00000 0.00000 0.00000 2.62884 R27 2.04784 -0.00000 0.00000 -0.00000 0.00000 2.04784 R28 2.04526 0.00000 0.00000 -0.00000 0.00000 2.04526 R29 1.82493 0.00000 0.00000 -0.00000 0.00000 1.82493 A1 1.97090 0.00000 0.00001 -0.00000 0.00001 1.97091 A2 1.88340 -0.00000 -0.00001 -0.00001 -0.00003 1.88337 A3 1.89613 0.00000 0.00002 -0.00001 0.00001 1.89614 A4 1.90511 0.00000 -0.00001 0.00001 -0.00001 1.90510 A5 1.88704 -0.00000 0.00001 -0.00001 0.00000 1.88704 A6 1.92126 0.00000 -0.00001 0.00002 0.00001 1.92126 A7 2.05419 0.00001 0.00000 0.00002 0.00002 2.05421 A8 2.11634 -0.00000 -0.00001 -0.00001 -0.00001 2.11633 A9 2.11167 -0.00000 0.00000 -0.00001 -0.00001 2.11166 A10 2.14131 0.00001 -0.00001 0.00003 0.00002 2.14133 A11 2.06429 -0.00000 0.00001 -0.00003 -0.00001 2.06428 A12 2.07747 -0.00000 -0.00000 -0.00000 -0.00000 2.07746 A13 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A14 2.11061 -0.00000 -0.00000 0.00000 -0.00000 2.11061 A15 2.07166 0.00000 0.00000 -0.00000 0.00000 2.07166 A16 2.09573 -0.00000 -0.00000 -0.00000 -0.00000 2.09573 A17 2.08992 0.00000 -0.00000 0.00000 0.00000 2.08992 A18 2.09754 -0.00000 0.00000 -0.00000 0.00000 2.09754 A19 2.09432 0.00000 -0.00000 0.00000 0.00000 2.09432 A20 2.09410 0.00000 0.00000 -0.00000 0.00000 2.09410 A21 2.09477 -0.00000 -0.00000 -0.00000 -0.00000 2.09476 A22 2.09465 0.00000 0.00000 -0.00000 0.00000 2.09465 A23 2.09542 -0.00000 -0.00000 -0.00000 -0.00000 2.09542 A24 2.09312 0.00000 -0.00000 0.00000 0.00000 2.09312 A25 2.10357 0.00000 -0.00000 0.00000 0.00000 2.10358 A26 2.07407 -0.00000 -0.00000 -0.00001 -0.00001 2.07406 A27 2.10552 0.00000 0.00000 0.00001 0.00001 2.10553 A28 2.08552 0.00000 -0.00000 0.00000 0.00000 2.08552 A29 2.11899 -0.00000 0.00000 -0.00001 -0.00001 2.11898 A30 2.07858 0.00000 -0.00000 0.00000 0.00000 2.07858 A31 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A32 2.09038 -0.00000 0.00000 -0.00000 -0.00000 2.09038 A33 2.08752 0.00000 -0.00000 0.00001 0.00001 2.08752 A34 2.09461 0.00000 -0.00000 0.00000 0.00000 2.09461 A35 2.09093 0.00000 -0.00000 0.00000 0.00000 2.09093 A36 2.09761 -0.00000 0.00000 -0.00001 -0.00000 2.09761 A37 2.08810 0.00000 -0.00000 0.00000 0.00000 2.08810 A38 2.09754 -0.00000 0.00000 -0.00001 -0.00000 2.09754 A39 2.09754 0.00000 -0.00000 0.00000 0.00000 2.09754 A40 2.09918 -0.00000 0.00000 -0.00000 -0.00000 2.09918 A41 2.09467 0.00000 0.00000 0.00000 0.00000 2.09467 A42 2.08934 -0.00000 -0.00000 0.00000 -0.00000 2.08933 A43 2.10058 -0.00000 0.00000 -0.00000 -0.00000 2.10058 A44 2.08824 -0.00000 0.00001 -0.00001 -0.00000 2.08824 A45 2.09434 0.00000 -0.00001 0.00001 0.00000 2.09435 A46 1.90662 -0.00000 -0.00002 -0.00000 -0.00003 1.90659 D1 3.01554 0.00000 0.00006 0.00006 0.00012 3.01566 D2 -0.17336 0.00000 0.00006 0.00006 0.00012 -0.17324 D3 -1.16040 0.00000 0.00005 0.00005 0.00010 -1.16030 D4 1.93388 0.00000 0.00005 0.00006 0.00010 1.93399 D5 0.92227 0.00000 0.00004 0.00007 0.00010 0.92238 D6 -2.26663 -0.00000 0.00003 0.00007 0.00010 -2.26653 D7 -1.64639 -0.00000 -0.00004 0.00000 -0.00004 -1.64642 D8 1.47969 -0.00000 -0.00003 -0.00002 -0.00005 1.47964 D9 2.54197 0.00000 -0.00003 0.00002 -0.00001 2.54196 D10 -0.61515 0.00000 -0.00001 -0.00001 -0.00002 -0.61516 D11 0.45209 0.00000 -0.00001 -0.00001 -0.00001 0.45208 D12 -2.70502 -0.00000 0.00001 -0.00003 -0.00002 -2.70505 D13 1.09558 -0.00000 -0.00001 0.00005 0.00003 1.09561 D14 -3.03969 0.00000 -0.00001 0.00004 0.00003 -3.03967 D15 -0.97108 0.00000 -0.00002 0.00005 0.00003 -0.97105 D16 -0.38832 -0.00000 -0.00007 0.00003 -0.00004 -0.38837 D17 2.77020 0.00000 -0.00007 0.00007 0.00001 2.77021 D18 2.80044 0.00000 -0.00007 0.00002 -0.00004 2.80040 D19 -0.32422 0.00000 -0.00006 0.00007 0.00001 -0.32421 D20 -3.12189 0.00000 0.00001 0.00002 0.00003 -3.12186 D21 -0.00900 0.00000 0.00000 0.00004 0.00004 -0.00896 D22 0.00265 -0.00000 0.00001 -0.00002 -0.00002 0.00263 D23 3.11554 0.00000 -0.00000 -0.00001 -0.00001 3.11553 D24 3.13272 -0.00000 -0.00001 -0.00002 -0.00003 3.13270 D25 -0.01530 -0.00000 -0.00001 -0.00002 -0.00003 -0.01533 D26 0.00743 0.00000 -0.00000 0.00002 0.00002 0.00745 D27 -3.14060 0.00000 -0.00000 0.00003 0.00002 -3.14058 D28 -0.00983 0.00000 -0.00001 0.00001 0.00001 -0.00982 D29 3.12910 -0.00000 -0.00000 0.00000 -0.00000 3.12910 D30 -3.12335 -0.00000 0.00000 0.00000 0.00000 -3.12335 D31 0.01557 -0.00000 0.00000 -0.00001 -0.00001 0.01556 D32 0.00698 -0.00000 0.00000 -0.00000 -0.00000 0.00697 D33 -3.13556 -0.00000 0.00000 -0.00001 -0.00001 -3.13556 D34 -3.13194 0.00000 0.00000 0.00001 0.00001 -3.13193 D35 0.00871 0.00000 0.00000 0.00000 0.00000 0.00872 D36 0.00307 0.00000 0.00000 0.00001 0.00001 0.00307 D37 -3.13853 0.00000 0.00000 -0.00001 -0.00000 -3.13853 D38 -3.13759 0.00000 0.00000 0.00001 0.00001 -3.13757 D39 0.00401 0.00000 0.00000 -0.00000 0.00000 0.00401 D40 -0.01030 -0.00000 -0.00000 -0.00002 -0.00002 -0.01032 D41 3.13784 -0.00000 0.00000 -0.00002 -0.00002 3.13782 D42 3.13129 -0.00000 -0.00000 -0.00000 -0.00001 3.13128 D43 -0.00375 -0.00000 -0.00000 -0.00001 -0.00001 -0.00376 D44 3.11980 -0.00000 0.00002 -0.00001 0.00000 3.11980 D45 -0.02467 -0.00000 0.00002 -0.00001 0.00000 -0.02467 D46 -0.00664 0.00000 0.00000 0.00001 0.00001 -0.00662 D47 3.13208 0.00000 0.00000 0.00001 0.00001 3.13209 D48 -3.12649 0.00000 -0.00002 0.00001 -0.00000 -3.12649 D49 0.02211 0.00000 -0.00002 0.00002 0.00000 0.02211 D50 -0.00036 -0.00000 -0.00001 -0.00001 -0.00001 -0.00037 D51 -3.13494 -0.00000 -0.00000 -0.00000 -0.00001 -3.13495 D52 0.00792 -0.00000 0.00000 -0.00001 -0.00000 0.00792 D53 3.14002 -0.00000 0.00000 -0.00001 -0.00001 3.14002 D54 -3.13080 -0.00000 0.00000 -0.00000 -0.00000 -3.13080 D55 0.00130 -0.00000 0.00000 -0.00001 -0.00001 0.00130 D56 -0.00214 -0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D57 3.13476 -0.00000 -0.00000 -0.00000 -0.00000 3.13476 D58 -3.13421 0.00000 -0.00000 0.00000 -0.00000 -3.13421 D59 0.00270 0.00000 -0.00000 0.00000 0.00000 0.00270 D60 -0.00481 0.00000 0.00000 0.00000 0.00000 -0.00481 D61 3.13872 0.00000 -0.00000 0.00001 0.00001 3.13872 D62 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D63 0.00181 0.00000 -0.00000 0.00001 0.00001 0.00182 D64 0.00608 0.00000 0.00000 0.00000 0.00000 0.00608 D65 3.14064 -0.00000 0.00000 -0.00000 -0.00000 3.14064 D66 -3.13744 -0.00000 0.00001 -0.00001 -0.00000 -3.13744 D67 -0.00288 -0.00000 0.00000 -0.00001 -0.00001 -0.00289 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000342 0.001800 YES RMS Displacement 0.000097 0.001200 YES Predicted change in Energy=-1.140501D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5506 -DE/DX = 0.0 ! ! R2 R(1,15) 1.5071 -DE/DX = 0.0 ! ! R3 R(1,26) 1.4351 -DE/DX = 0.0 ! ! R4 R(1,28) 1.0941 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4952 -DE/DX = 0.0 ! ! R6 R(2,14) 1.2156 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4006 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4012 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3908 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0826 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3909 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0829 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3946 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0833 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3863 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0831 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0822 -DE/DX = 0.0 ! ! R18 R(15,16) 1.3946 -DE/DX = 0.0 ! ! R19 R(15,20) 1.3954 -DE/DX = 0.0 ! ! R20 R(16,17) 1.392 -DE/DX = 0.0 ! ! R21 R(16,25) 1.0848 -DE/DX = 0.0 ! ! R22 R(17,18) 1.3915 -DE/DX = 0.0 ! ! R23 R(17,24) 1.0835 -DE/DX = 0.0 ! ! R24 R(18,19) 1.3928 -DE/DX = 0.0 ! ! R25 R(18,23) 1.0835 -DE/DX = 0.0 ! ! R26 R(19,20) 1.3911 -DE/DX = 0.0 ! ! R27 R(19,22) 1.0837 -DE/DX = 0.0 ! ! R28 R(20,21) 1.0823 -DE/DX = 0.0 ! ! R29 R(26,27) 0.9657 -DE/DX = 0.0 ! ! A1 A(2,1,15) 112.9241 -DE/DX = 0.0 ! ! A2 A(2,1,26) 107.9109 -DE/DX = 0.0 ! ! A3 A(2,1,28) 108.6403 -DE/DX = 0.0 ! ! A4 A(15,1,26) 109.1548 -DE/DX = 0.0 ! ! A5 A(15,1,28) 108.1196 -DE/DX = 0.0 ! ! A6 A(26,1,28) 110.08 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.6964 -DE/DX = 0.0 ! ! A8 A(1,2,14) 121.2573 -DE/DX = 0.0 ! ! A9 A(3,2,14) 120.9898 -DE/DX = 0.0 ! ! A10 A(2,3,4) 122.688 -DE/DX = 0.0 ! ! A11 A(2,3,8) 118.275 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.03 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.3537 -DE/DX = 0.0 ! ! A14 A(3,4,13) 120.9291 -DE/DX = 0.0 ! ! A15 A(5,4,13) 118.6974 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.0765 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.7435 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.1799 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.9956 -DE/DX = 0.0 ! ! A20 A(5,6,11) 119.9832 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.0212 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.0144 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.0586 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.927 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.5259 -DE/DX = 0.0 ! ! A26 A(3,8,9) 118.8356 -DE/DX = 0.0 ! ! A27 A(7,8,9) 120.6375 -DE/DX = 0.0 ! ! A28 A(1,15,16) 119.4913 -DE/DX = 0.0 ! ! A29 A(1,15,20) 121.4092 -DE/DX = 0.0 ! ! A30 A(16,15,20) 119.0937 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.6237 -DE/DX = 0.0 ! ! A32 A(15,16,25) 119.7701 -DE/DX = 0.0 ! ! A33 A(17,16,25) 119.606 -DE/DX = 0.0 ! ! A34 A(16,17,18) 120.0124 -DE/DX = 0.0 ! ! A35 A(16,17,24) 119.8012 -DE/DX = 0.0 ! ! A36 A(18,17,24) 120.1842 -DE/DX = 0.0 ! ! A37 A(17,18,19) 119.6393 -DE/DX = 0.0 ! ! A38 A(17,18,23) 120.1802 -DE/DX = 0.0 ! ! A39 A(19,18,23) 120.1799 -DE/DX = 0.0 ! ! A40 A(18,19,20) 120.2742 -DE/DX = 0.0 ! ! A41 A(18,19,22) 120.0155 -DE/DX = 0.0 ! ! A42 A(20,19,22) 119.7102 -DE/DX = 0.0 ! ! A43 A(15,20,19) 120.3545 -DE/DX = 0.0 ! ! A44 A(15,20,21) 119.6471 -DE/DX = 0.0 ! ! A45 A(19,20,21) 119.9971 -DE/DX = 0.0 ! ! A46 A(1,26,27) 109.2414 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 172.7776 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -9.933 -DE/DX = 0.0 ! ! D3 D(26,1,2,3) -66.486 -DE/DX = 0.0 ! ! D4 D(26,1,2,14) 110.8033 -DE/DX = 0.0 ! ! D5 D(28,1,2,3) 52.8424 -DE/DX = 0.0 ! ! D6 D(28,1,2,14) -129.8682 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) -94.331 -DE/DX = 0.0 ! ! D8 D(2,1,15,20) 84.7798 -DE/DX = 0.0 ! ! D9 D(26,1,15,16) 145.644 -DE/DX = 0.0 ! ! D10 D(26,1,15,20) -35.2453 -DE/DX = 0.0 ! ! D11 D(28,1,15,16) 25.9028 -DE/DX = 0.0 ! ! D12 D(28,1,15,20) -154.9864 -DE/DX = 0.0 ! ! D13 D(2,1,26,27) 62.7723 -DE/DX = 0.0 ! ! D14 D(15,1,26,27) -174.1617 -DE/DX = 0.0 ! ! D15 D(28,1,26,27) -55.6386 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -22.2494 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) 158.7207 -DE/DX = 0.0 ! ! D18 D(14,2,3,4) 160.4537 -DE/DX = 0.0 ! ! D19 D(14,2,3,8) -18.5763 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -178.8712 -DE/DX = 0.0 ! ! D21 D(2,3,4,13) -0.5156 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) 0.1518 -DE/DX = 0.0 ! ! D23 D(8,3,4,13) 178.5074 -DE/DX = 0.0 ! ! D24 D(2,3,8,7) 179.4919 -DE/DX = 0.0 ! ! D25 D(2,3,8,9) -0.8768 -DE/DX = 0.0 ! ! D26 D(4,3,8,7) 0.4255 -DE/DX = 0.0 ! ! D27 D(4,3,8,9) -179.9431 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -0.5631 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) 179.2842 -DE/DX = 0.0 ! ! D30 D(13,4,5,6) -178.955 -DE/DX = 0.0 ! ! D31 D(13,4,5,12) 0.8923 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) 0.3997 -DE/DX = 0.0 ! ! D33 D(4,5,6,11) -179.6541 -DE/DX = 0.0 ! ! D34 D(12,5,6,7) -179.4469 -DE/DX = 0.0 ! ! D35 D(12,5,6,11) 0.4993 -DE/DX = 0.0 ! ! D36 D(5,6,7,8) 0.1757 -DE/DX = 0.0 ! ! D37 D(5,6,7,10) -179.8243 -DE/DX = 0.0 ! ! D38 D(11,6,7,8) -179.7705 -DE/DX = 0.0 ! ! D39 D(11,6,7,10) 0.2295 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) -0.5904 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) 179.7849 -DE/DX = 0.0 ! ! D42 D(10,7,8,3) 179.4096 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) -0.2151 -DE/DX = 0.0 ! ! D44 D(1,15,16,17) 178.7513 -DE/DX = 0.0 ! ! D45 D(1,15,16,25) -1.4136 -DE/DX = 0.0 ! ! D46 D(20,15,16,17) -0.3802 -DE/DX = 0.0 ! ! D47 D(20,15,16,25) 179.4549 -DE/DX = 0.0 ! ! D48 D(1,15,20,19) -179.1346 -DE/DX = 0.0 ! ! D49 D(1,15,20,21) 1.2668 -DE/DX = 0.0 ! ! D50 D(16,15,20,19) -0.0204 -DE/DX = 0.0 ! ! D51 D(16,15,20,21) -179.6189 -DE/DX = 0.0 ! ! D52 D(15,16,17,18) 0.4538 -DE/DX = 0.0 ! ! D53 D(15,16,17,24) 179.9101 -DE/DX = 0.0 ! ! D54 D(25,16,17,18) -179.3816 -DE/DX = 0.0 ! ! D55 D(25,16,17,24) 0.0747 -DE/DX = 0.0 ! ! D56 D(16,17,18,19) -0.1228 -DE/DX = 0.0 ! ! D57 D(16,17,18,23) 179.6087 -DE/DX = 0.0 ! ! D58 D(24,17,18,19) -179.577 -DE/DX = 0.0 ! ! D59 D(24,17,18,23) 0.1544 -DE/DX = 0.0 ! ! D60 D(17,18,19,20) -0.2758 -DE/DX = 0.0 ! ! D61 D(17,18,19,22) 179.8351 -DE/DX = 0.0 ! ! D62 D(23,18,19,20) 179.9927 -DE/DX = 0.0 ! ! D63 D(23,18,19,22) 0.1037 -DE/DX = 0.0 ! ! D64 D(18,19,20,15) 0.3484 -DE/DX = 0.0 ! ! D65 D(18,19,20,21) 179.9455 -DE/DX = 0.0 ! ! D66 D(22,19,20,15) -179.7623 -DE/DX = 0.0 ! ! D67 D(22,19,20,21) -0.1652 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013389 0.095070 0.022860 2 6 0 -0.001497 -0.039423 1.567523 3 6 0 1.326172 -0.035365 2.255266 4 6 0 2.518327 -0.368988 1.600282 5 6 0 3.724076 -0.371785 2.293474 6 6 0 3.753837 -0.030990 3.641651 7 6 0 2.572521 0.305949 4.301857 8 6 0 1.367990 0.297766 3.615604 9 1 0 0.444829 0.554136 4.118808 10 1 0 2.594905 0.574250 5.350965 11 1 0 4.694603 -0.028237 4.178705 12 1 0 4.638251 -0.642569 1.780124 13 1 0 2.518392 -0.654473 0.556047 14 8 0 -1.035761 -0.095675 2.203735 15 6 0 -1.384932 -0.094578 -0.572369 16 6 0 -1.765444 -1.354978 -1.032382 17 6 0 -3.035617 -1.562583 -1.562593 18 6 0 -3.936286 -0.505166 -1.646248 19 6 0 -3.559928 0.757528 -1.194823 20 6 0 -2.293035 0.961418 -0.657584 21 1 0 -2.004958 1.944706 -0.308955 22 1 0 -4.255553 1.585936 -1.259532 23 1 0 -4.923477 -0.662279 -2.064317 24 1 0 -3.316724 -2.546987 -1.917441 25 1 0 -1.065074 -2.181669 -0.979565 26 8 0 0.467147 1.405765 -0.309742 27 1 0 1.380317 1.495811 -0.008724 28 1 0 0.649129 -0.666319 -0.399576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550553 0.000000 3 C 2.606736 1.495229 0.000000 4 C 3.018807 2.541496 1.400551 0.000000 5 C 4.397987 3.810166 2.421691 1.390810 0.000000 6 C 5.225278 4.290059 2.795647 2.409961 1.390903 7 C 5.004120 3.771131 2.420416 2.785136 2.412262 8 C 3.854491 2.486730 1.401158 2.414407 2.783428 9 H 4.146986 2.657173 2.144076 3.390357 3.865571 10 H 5.951597 4.629506 3.400686 3.868227 3.393857 11 H 6.281039 5.373244 3.878917 3.391247 2.148033 12 H 5.026912 4.683615 3.400637 2.145057 1.082852 13 H 2.693700 2.784099 2.166109 1.082556 2.133597 14 O 2.416163 1.215579 2.363265 3.615301 4.768684 15 C 1.507115 2.548740 3.917794 4.475617 5.864458 16 C 2.507164 3.406127 4.701925 5.123846 6.493290 17 C 3.794119 4.617741 5.994468 6.501903 7.872782 18 C 4.305268 5.101746 6.567799 7.226378 8.615124 19 C 3.807826 4.574726 6.033719 6.784308 8.154770 20 C 2.531867 3.347228 4.751519 5.478791 6.833140 21 H 2.738175 3.387004 4.646755 5.427566 6.705266 22 H 4.675807 5.360133 6.792502 7.608267 8.951593 23 H 5.388771 6.148504 7.622987 8.300347 9.687874 24 H 4.653736 5.424351 6.728760 7.153033 8.487413 25 H 2.700822 3.494005 4.559475 4.773069 6.076547 26 O 1.435082 2.415019 3.064971 3.317421 4.532549 27 H 1.976231 2.598251 2.733694 2.713198 3.779052 28 H 1.094118 2.164669 2.811526 2.753496 4.098118 6 7 8 9 10 6 C 0.000000 7 C 1.394599 0.000000 8 C 2.408532 1.386328 0.000000 9 H 3.394051 2.149925 1.082204 0.000000 10 H 2.152020 1.083104 2.143185 2.478193 0.000000 11 H 1.083271 2.151763 3.389649 4.289910 2.479096 12 H 2.149768 3.395006 3.866242 4.948367 4.290317 13 H 3.381716 3.867354 3.404567 4.295772 4.950439 14 O 5.001203 4.193223 2.815349 2.506373 4.851350 15 C 6.645973 6.291259 5.027090 5.077006 7.167448 16 C 7.352686 7.073240 5.844121 5.921552 7.967539 17 C 8.690605 8.326728 7.047438 6.990874 9.168758 18 C 9.344769 8.854515 7.514462 7.317934 9.632372 19 C 8.803658 8.247687 6.901881 6.656885 8.986818 20 C 7.485516 6.978491 5.666011 5.520480 7.755290 21 H 7.257711 6.700628 5.430594 5.247878 7.421023 22 H 9.528188 8.898877 7.553183 7.216976 9.573451 23 H 10.404440 9.882086 8.530284 8.278249 10.632096 24 H 9.339517 9.027852 7.788052 7.759030 9.875181 25 H 7.014482 6.878500 5.760467 5.979786 7.814483 26 O 5.336675 5.187392 4.177023 4.509747 6.104291 27 H 4.614104 4.627984 3.817227 4.335713 5.572321 28 H 5.135598 5.171868 4.191407 4.684767 6.196271 11 12 13 14 15 11 H 0.000000 12 H 2.476645 0.000000 13 H 4.272203 2.447919 0.000000 14 O 6.061529 5.716026 3.957162 0.000000 15 C 7.716078 6.489473 4.101554 2.797976 0.000000 16 C 8.405230 7.030294 4.622236 3.548342 1.394636 17 C 9.750540 8.420715 6.013345 4.509597 2.420814 18 C 10.423521 9.234804 6.821677 4.837674 2.798429 19 C 9.880765 8.832934 6.481147 4.318514 2.417466 20 C 8.555478 7.520500 5.218605 3.299292 1.395364 21 H 8.301549 7.429029 5.288162 3.378773 2.147673 22 H 10.596475 9.659478 7.362207 5.018873 3.396585 23 H 11.484111 10.305667 7.889727 5.801003 3.881944 24 H 10.377305 8.976660 6.614252 5.309973 3.399315 25 H 8.026139 6.520171 4.187083 3.805999 2.150364 26 O 6.330395 5.095226 3.033443 3.290990 2.397957 27 H 5.553538 4.287981 2.497579 3.642146 3.239388 28 H 6.142774 4.545850 2.099405 3.153048 2.119941 16 17 18 19 20 16 C 0.000000 17 C 1.391963 0.000000 18 C 2.410720 1.391522 0.000000 19 C 2.776552 2.406880 1.392777 0.000000 20 C 2.405102 2.782274 2.414249 1.391120 0.000000 21 H 3.386537 3.864576 3.394150 2.147577 1.082306 22 H 3.860209 3.390171 2.150392 1.083670 2.145656 23 H 3.393802 2.150881 1.083518 2.152008 3.396250 24 H 2.147250 1.083508 2.150915 3.391334 3.865758 25 H 1.084769 2.146212 3.391016 3.861284 3.389772 26 O 3.623310 4.759210 4.982783 4.173836 2.817276 27 H 4.367000 5.591847 5.911993 5.133995 3.768303 28 H 2.589374 3.966516 4.754597 4.513969 3.372302 21 22 23 24 25 21 H 0.000000 22 H 2.469310 0.000000 23 H 4.288988 2.479570 0.000000 24 H 4.948057 4.288973 2.480998 0.000000 25 H 4.284865 4.944935 4.286316 2.466373 0.000000 26 O 2.530170 4.820629 6.034415 5.703211 3.958035 27 H 3.428079 5.773706 6.972850 6.484567 4.521761 28 H 3.724223 5.465170 5.815954 4.644224 2.360331 26 27 28 26 O 0.000000 27 H 0.965712 0.000000 28 H 2.081999 2.315644 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 0.480449 -0.653502 0.339774 2 6 0 -0.461289 0.464007 -0.178413 3 6 0 -1.932531 0.198060 -0.157661 4 6 0 -2.467008 -1.096368 -0.139353 5 6 0 -3.844532 -1.288095 -0.144084 6 6 0 -4.700821 -0.192077 -0.155259 7 6 0 -4.178253 1.100830 -0.170158 8 6 0 -2.805454 1.293896 -0.177513 9 1 0 -2.389070 2.292676 -0.192568 10 1 0 -4.844103 1.955068 -0.175995 11 1 0 -5.773510 -0.343106 -0.153268 12 1 0 -4.247029 -2.293359 -0.141542 13 1 0 -1.821218 -1.965165 -0.147958 14 8 0 -0.024564 1.538509 -0.542208 15 6 0 1.938015 -0.345453 0.111735 16 6 0 2.571422 -0.830343 -1.032244 17 6 0 3.909817 -0.538447 -1.279341 18 6 0 4.631521 0.236045 -0.376213 19 6 0 4.006530 0.717584 0.771538 20 6 0 2.666624 0.431850 1.012829 21 1 0 2.185662 0.807605 1.906625 22 1 0 4.563508 1.319062 1.480298 23 1 0 5.675193 0.459625 -0.562688 24 1 0 4.389070 -0.923329 -2.171626 25 1 0 2.017829 -1.443087 -1.735667 26 8 0 0.246843 -0.810192 1.747019 27 1 0 -0.664249 -1.097495 1.888330 28 1 0 0.242747 -1.582958 -0.186252 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6596974 0.2516163 0.2456481 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14811 -19.13303 -10.27870 -10.24761 -10.20159 Alpha occ. eigenvalues -- -10.19792 -10.19311 -10.19228 -10.19021 -10.19013 Alpha occ. eigenvalues -- -10.18927 -10.18062 -10.17941 -10.17907 -10.17840 Alpha occ. eigenvalues -- -10.17807 -1.06910 -1.04426 -0.87986 -0.86871 Alpha occ. eigenvalues -- -0.79052 -0.77811 -0.76805 -0.75539 -0.71091 Alpha occ. eigenvalues -- -0.65168 -0.62749 -0.61783 -0.59919 -0.57317 Alpha occ. eigenvalues -- -0.53965 -0.52850 -0.52208 -0.49413 -0.47933 Alpha occ. eigenvalues -- -0.46695 -0.46026 -0.45376 -0.44792 -0.44030 Alpha occ. eigenvalues -- -0.43270 -0.42663 -0.41844 -0.38427 -0.37940 Alpha occ. eigenvalues -- -0.37695 -0.37213 -0.36244 -0.35385 -0.35074 Alpha occ. eigenvalues -- -0.32579 -0.27968 -0.27657 -0.26941 -0.26258 Alpha occ. eigenvalues -- -0.25733 Alpha virt. eigenvalues -- -0.07993 -0.03302 -0.02408 -0.02155 -0.00548 Alpha virt. eigenvalues -- 0.00640 0.00916 0.02001 0.02472 0.02677 Alpha virt. eigenvalues -- 0.03592 0.03988 0.04304 0.04741 0.05040 Alpha virt. eigenvalues -- 0.05612 0.06201 0.06524 0.07484 0.07949 Alpha virt. eigenvalues -- 0.08311 0.08909 0.09225 0.10276 0.10769 Alpha virt. eigenvalues -- 0.11117 0.11685 0.12042 0.12232 0.12537 Alpha virt. eigenvalues -- 0.13130 0.13140 0.13917 0.14312 0.14589 Alpha virt. eigenvalues -- 0.14632 0.15098 0.15349 0.16285 0.16697 Alpha virt. eigenvalues -- 0.17033 0.17227 0.17688 0.17893 0.18377 Alpha virt. eigenvalues -- 0.19151 0.19343 0.19690 0.19765 0.19836 Alpha virt. eigenvalues -- 0.20163 0.20385 0.20881 0.21095 0.21406 Alpha virt. eigenvalues -- 0.21980 0.22160 0.22585 0.22853 0.22929 Alpha virt. eigenvalues -- 0.23421 0.23801 0.23995 0.24285 0.24630 Alpha virt. eigenvalues -- 0.24998 0.25324 0.26228 0.26655 0.27096 Alpha virt. eigenvalues -- 0.27269 0.27855 0.28731 0.29388 0.29765 Alpha virt. eigenvalues -- 0.30266 0.30856 0.31066 0.31261 0.31815 Alpha virt. eigenvalues -- 0.31863 0.32450 0.33444 0.33813 0.34535 Alpha virt. eigenvalues -- 0.35128 0.35616 0.36479 0.37389 0.37897 Alpha virt. eigenvalues -- 0.38736 0.42106 0.43402 0.43743 0.44785 Alpha virt. eigenvalues -- 0.46236 0.47657 0.48509 0.49296 0.50290 Alpha virt. eigenvalues -- 0.50474 0.50799 0.51268 0.51799 0.52114 Alpha virt. eigenvalues -- 0.52326 0.52533 0.53114 0.53551 0.54084 Alpha virt. eigenvalues -- 0.54482 0.54920 0.55408 0.56490 0.57569 Alpha virt. eigenvalues -- 0.58108 0.59396 0.60113 0.60295 0.60916 Alpha virt. eigenvalues -- 0.61845 0.62221 0.62684 0.63466 0.63709 Alpha virt. eigenvalues -- 0.64092 0.64370 0.64470 0.64586 0.64905 Alpha virt. eigenvalues -- 0.66009 0.66955 0.67193 0.67898 0.68993 Alpha virt. eigenvalues -- 0.69571 0.70456 0.70654 0.71387 0.71532 Alpha virt. eigenvalues -- 0.71955 0.73046 0.73132 0.73837 0.74509 Alpha virt. eigenvalues -- 0.75292 0.76133 0.76923 0.77634 0.77870 Alpha virt. eigenvalues -- 0.78666 0.79472 0.79968 0.80458 0.81147 Alpha virt. eigenvalues -- 0.81638 0.81770 0.82203 0.82493 0.83097 Alpha virt. eigenvalues -- 0.83249 0.84046 0.84457 0.85269 0.86084 Alpha virt. eigenvalues -- 0.87125 0.87752 0.88592 0.89140 0.91324 Alpha virt. eigenvalues -- 0.94504 0.95503 0.96485 0.97836 1.00307 Alpha virt. eigenvalues -- 1.01543 1.02459 1.02758 1.04657 1.05587 Alpha virt. eigenvalues -- 1.07079 1.08431 1.09561 1.10789 1.11400 Alpha virt. eigenvalues -- 1.11491 1.14710 1.16190 1.16827 1.17104 Alpha virt. eigenvalues -- 1.17856 1.18964 1.19270 1.20947 1.21578 Alpha virt. eigenvalues -- 1.22042 1.23063 1.24010 1.25362 1.26723 Alpha virt. eigenvalues -- 1.28547 1.29014 1.29730 1.30289 1.31542 Alpha virt. eigenvalues -- 1.31998 1.32598 1.33011 1.33234 1.33616 Alpha virt. eigenvalues -- 1.34756 1.35090 1.36129 1.36637 1.37313 Alpha virt. eigenvalues -- 1.37941 1.40963 1.42011 1.43700 1.46589 Alpha virt. eigenvalues -- 1.47636 1.47992 1.49032 1.50524 1.51902 Alpha virt. eigenvalues -- 1.52032 1.54610 1.55547 1.56351 1.57218 Alpha virt. eigenvalues -- 1.58225 1.59076 1.59945 1.61315 1.62196 Alpha virt. eigenvalues -- 1.63702 1.65164 1.66064 1.67193 1.68315 Alpha virt. eigenvalues -- 1.69741 1.71213 1.73242 1.75622 1.76714 Alpha virt. eigenvalues -- 1.78083 1.78416 1.81261 1.81436 1.83170 Alpha virt. eigenvalues -- 1.87521 1.90301 1.92418 1.93793 1.95006 Alpha virt. eigenvalues -- 1.98626 1.99909 2.00535 2.03313 2.06449 Alpha virt. eigenvalues -- 2.08128 2.15559 2.16999 2.18517 2.19253 Alpha virt. eigenvalues -- 2.20915 2.23128 2.23799 2.30113 2.32144 Alpha virt. eigenvalues -- 2.32930 2.33745 2.34206 2.35992 2.38507 Alpha virt. eigenvalues -- 2.42936 2.49334 2.54238 2.58317 2.59900 Alpha virt. eigenvalues -- 2.61087 2.61727 2.64521 2.64941 2.66343 Alpha virt. eigenvalues -- 2.66880 2.67190 2.68357 2.70315 2.73305 Alpha virt. eigenvalues -- 2.74333 2.74951 2.75626 2.76330 2.76729 Alpha virt. eigenvalues -- 2.77634 2.78321 2.82691 2.83249 2.84020 Alpha virt. eigenvalues -- 2.84091 2.85205 2.86821 2.87795 2.89855 Alpha virt. eigenvalues -- 2.91616 2.93160 2.95645 2.96742 2.97853 Alpha virt. eigenvalues -- 2.99604 3.00833 3.03328 3.06536 3.08535 Alpha virt. eigenvalues -- 3.09707 3.10735 3.11602 3.12018 3.13105 Alpha virt. eigenvalues -- 3.13525 3.15300 3.16352 3.17657 3.19176 Alpha virt. eigenvalues -- 3.21646 3.22678 3.25549 3.27984 3.28688 Alpha virt. eigenvalues -- 3.28911 3.29322 3.29745 3.30482 3.31224 Alpha virt. eigenvalues -- 3.32167 3.32607 3.33675 3.34166 3.36685 Alpha virt. eigenvalues -- 3.39480 3.40308 3.41027 3.42951 3.44120 Alpha virt. eigenvalues -- 3.45672 3.46174 3.47124 3.48031 3.48544 Alpha virt. eigenvalues -- 3.50492 3.52249 3.52558 3.54838 3.56522 Alpha virt. eigenvalues -- 3.56943 3.57172 3.57799 3.58405 3.58750 Alpha virt. eigenvalues -- 3.59360 3.61061 3.62218 3.62469 3.64585 Alpha virt. eigenvalues -- 3.65637 3.66347 3.67246 3.68346 3.71680 Alpha virt. eigenvalues -- 3.72754 3.73790 3.74549 3.75296 3.75723 Alpha virt. eigenvalues -- 3.76213 3.77478 3.78870 3.80056 3.81770 Alpha virt. eigenvalues -- 3.84168 3.86136 3.86966 3.89189 3.89331 Alpha virt. eigenvalues -- 3.91245 3.92457 3.92670 3.93911 3.94062 Alpha virt. eigenvalues -- 3.95017 3.96244 3.96848 3.97718 4.02588 Alpha virt. eigenvalues -- 4.06772 4.07549 4.10157 4.12980 4.14629 Alpha virt. eigenvalues -- 4.21071 4.25678 4.32990 4.52561 4.53433 Alpha virt. eigenvalues -- 4.56335 4.58869 4.64024 4.68307 4.81252 Alpha virt. eigenvalues -- 4.82877 4.86230 4.93112 5.09521 5.12799 Alpha virt. eigenvalues -- 5.28561 5.29659 5.40929 5.47791 5.82475 Alpha virt. eigenvalues -- 6.05417 6.81851 6.87302 6.91839 7.01921 Alpha virt. eigenvalues -- 7.04420 7.08136 7.18663 7.24876 7.27927 Alpha virt. eigenvalues -- 7.37222 23.64941 23.69213 23.90164 23.96149 Alpha virt. eigenvalues -- 23.99581 24.00247 24.05293 24.06155 24.09654 Alpha virt. eigenvalues -- 24.10759 24.11906 24.12888 24.18534 24.21354 Alpha virt. eigenvalues -- 49.97746 50.06075 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.929055 -0.814616 0.431348 -0.185942 -0.597929 0.033968 2 C -0.814616 12.476893 -7.259318 0.880384 1.135130 0.046227 3 C 0.431348 -7.259318 16.446197 -1.876891 -1.083584 -1.140655 4 C -0.185942 0.880384 -1.876891 10.429887 -0.784869 0.481174 5 C -0.597929 1.135130 -1.083584 -0.784869 8.138995 0.125334 6 C 0.033968 0.046227 -1.140655 0.481174 0.125334 5.618596 7 C -0.029008 -0.185441 -0.068439 -0.419629 0.311814 0.269747 8 C 0.373127 0.710171 -1.594175 -2.196129 -1.071523 0.262358 9 H 0.003325 -0.004939 -0.090494 0.006220 -0.008123 0.029187 10 H 0.000215 0.002965 0.015807 -0.003292 0.017978 -0.073593 11 H -0.000006 -0.001393 -0.004813 0.023554 -0.075236 0.454965 12 H 0.000786 -0.000088 0.024993 -0.050655 0.432785 -0.076729 13 H 0.025970 -0.027827 -0.032809 0.493400 -0.140388 0.014356 14 O 0.084713 -0.037574 0.205878 -0.126663 -0.037556 0.003211 15 C -0.803771 -0.885476 0.780124 0.249492 0.127935 -0.004389 16 C 1.319718 -0.394861 0.174249 -0.424762 -0.136106 -0.001402 17 C -0.041462 -0.143687 0.192951 -0.063666 0.001254 -0.002645 18 C -0.086596 0.040285 -0.038929 0.005955 -0.000569 0.000423 19 C -0.027950 -0.111318 0.185182 -0.014193 -0.000051 -0.001772 20 C -1.265417 0.810773 -0.495982 0.258175 0.070869 0.001228 21 H -0.021081 0.005617 -0.009133 0.001883 -0.000216 0.000065 22 H 0.007128 -0.000090 -0.000947 0.000077 0.000009 -0.000001 23 H -0.002799 -0.000831 0.000104 -0.000034 -0.000001 -0.000000 24 H 0.005088 -0.000270 -0.000903 0.000117 0.000009 0.000000 25 H -0.011825 0.012588 -0.009397 0.000838 0.000561 -0.000025 26 O 0.213408 -0.059657 0.083997 0.030175 0.013130 0.001011 27 H 0.056648 -0.183965 0.145132 -0.053647 -0.024692 0.001421 28 H 0.459147 -0.030634 0.071913 -0.071081 0.007217 -0.003631 7 8 9 10 11 12 1 C -0.029008 0.373127 0.003325 0.000215 -0.000006 0.000786 2 C -0.185441 0.710171 -0.004939 0.002965 -0.001393 -0.000088 3 C -0.068439 -1.594175 -0.090494 0.015807 -0.004813 0.024993 4 C -0.419629 -2.196129 0.006220 -0.003292 0.023554 -0.050655 5 C 0.311814 -1.071523 -0.008123 0.017978 -0.075236 0.432785 6 C 0.269747 0.262358 0.029187 -0.073593 0.454965 -0.076729 7 C 6.080929 -0.124764 -0.044246 0.439603 -0.077714 0.020342 8 C -0.124764 9.303513 0.453524 -0.055720 0.024579 -0.005941 9 H -0.044246 0.453524 0.532898 -0.005566 -0.000311 0.000081 10 H 0.439603 -0.055720 -0.005566 0.553020 -0.005093 -0.000319 11 H -0.077714 0.024579 -0.000311 -0.005093 0.550988 -0.005044 12 H 0.020342 -0.005941 0.000081 -0.000319 -0.005044 0.550328 13 H -0.002612 0.019742 -0.000337 0.000090 -0.000358 -0.004779 14 O 0.064590 0.047115 0.006751 0.000175 -0.000001 0.000028 15 C 0.004339 -0.415146 -0.003103 -0.000009 -0.000002 -0.000141 16 C 0.012782 0.291642 0.000107 0.000021 -0.000011 0.000110 17 C 0.003047 -0.001219 0.000011 -0.000001 -0.000001 0.000013 18 C -0.000720 0.005193 -0.000006 0.000000 -0.000000 -0.000001 19 C 0.000001 -0.048110 0.000031 -0.000001 0.000000 0.000000 20 C -0.015437 -0.118313 0.000193 -0.000042 0.000005 -0.000072 21 H -0.000346 -0.000818 0.000007 0.000000 -0.000000 0.000000 22 H 0.000001 0.000028 0.000000 0.000000 0.000000 0.000000 23 H -0.000001 -0.000011 -0.000000 -0.000000 -0.000000 -0.000000 24 H -0.000001 0.000020 0.000000 0.000000 -0.000000 0.000000 25 H -0.000026 0.000161 0.000000 0.000000 -0.000000 0.000000 26 O -0.004012 -0.047770 0.000168 -0.000011 0.000001 0.000081 27 H 0.002666 0.011578 -0.000036 -0.000002 0.000001 -0.000073 28 H -0.000087 0.026457 0.000032 -0.000001 -0.000000 -0.000014 13 14 15 16 17 18 1 C 0.025970 0.084713 -0.803771 1.319718 -0.041462 -0.086596 2 C -0.027827 -0.037574 -0.885476 -0.394861 -0.143687 0.040285 3 C -0.032809 0.205878 0.780124 0.174249 0.192951 -0.038929 4 C 0.493400 -0.126663 0.249492 -0.424762 -0.063666 0.005955 5 C -0.140388 -0.037556 0.127935 -0.136106 0.001254 -0.000569 6 C 0.014356 0.003211 -0.004389 -0.001402 -0.002645 0.000423 7 C -0.002612 0.064590 0.004339 0.012782 0.003047 -0.000720 8 C 0.019742 0.047115 -0.415146 0.291642 -0.001219 0.005193 9 H -0.000337 0.006751 -0.003103 0.000107 0.000011 -0.000006 10 H 0.000090 0.000175 -0.000009 0.000021 -0.000001 0.000000 11 H -0.000358 -0.000001 -0.000002 -0.000011 -0.000001 -0.000000 12 H -0.004779 0.000028 -0.000141 0.000110 0.000013 -0.000001 13 H 0.540965 0.000462 -0.018269 0.007537 -0.000520 0.000052 14 O 0.000462 8.238681 0.142787 -0.039815 0.008955 -0.005177 15 C -0.018269 0.142787 7.978204 -1.536271 0.138533 -0.458257 16 C 0.007537 -0.039815 -1.536271 9.506160 -0.537729 0.200142 17 C -0.000520 0.008955 0.138533 -0.537729 6.080800 0.238065 18 C 0.000052 -0.005177 -0.458257 0.200142 0.238065 5.337017 19 C 0.000190 -0.038824 -0.001791 -0.137279 0.356503 0.264825 20 C -0.003197 -0.057731 0.439634 -2.513012 -0.311127 0.206139 21 H 0.000001 -0.001681 -0.043911 0.038705 -0.012700 0.029019 22 H 0.000000 -0.000005 0.009946 -0.012058 0.022404 -0.077864 23 H 0.000000 0.000007 -0.005621 0.031638 -0.078874 0.455257 24 H 0.000000 -0.000017 0.009664 -0.051137 0.426264 -0.063268 25 H -0.000003 -0.000658 -0.093793 0.486870 -0.069719 0.025728 26 O -0.002719 -0.011499 0.047265 0.064607 -0.021503 -0.001491 27 H 0.000561 0.004612 0.059868 -0.006334 0.003546 -0.000275 28 H 0.001607 0.004144 -0.188896 0.117875 0.044743 -0.002643 19 20 21 22 23 24 1 C -0.027950 -1.265417 -0.021081 0.007128 -0.002799 0.005088 2 C -0.111318 0.810773 0.005617 -0.000090 -0.000831 -0.000270 3 C 0.185182 -0.495982 -0.009133 -0.000947 0.000104 -0.000903 4 C -0.014193 0.258175 0.001883 0.000077 -0.000034 0.000117 5 C -0.000051 0.070869 -0.000216 0.000009 -0.000001 0.000009 6 C -0.001772 0.001228 0.000065 -0.000001 -0.000000 0.000000 7 C 0.000001 -0.015437 -0.000346 0.000001 -0.000001 -0.000001 8 C -0.048110 -0.118313 -0.000818 0.000028 -0.000011 0.000020 9 H 0.000031 0.000193 0.000007 0.000000 -0.000000 0.000000 10 H -0.000001 -0.000042 0.000000 0.000000 -0.000000 0.000000 11 H 0.000000 0.000005 -0.000000 0.000000 -0.000000 -0.000000 12 H 0.000000 -0.000072 0.000000 0.000000 -0.000000 0.000000 13 H 0.000190 -0.003197 0.000001 0.000000 0.000000 0.000000 14 O -0.038824 -0.057731 -0.001681 -0.000005 0.000007 -0.000017 15 C -0.001791 0.439634 -0.043911 0.009946 -0.005621 0.009664 16 C -0.137279 -2.513012 0.038705 -0.012058 0.031638 -0.051137 17 C 0.356503 -0.311127 -0.012700 0.022404 -0.078874 0.426264 18 C 0.264825 0.206139 0.029019 -0.077864 0.455257 -0.063268 19 C 6.233529 -0.693230 -0.078141 0.423658 -0.073691 0.014561 20 C -0.693230 9.451851 0.437129 -0.030637 0.017520 0.002390 21 H -0.078141 0.437129 0.549854 -0.005547 -0.000374 0.000085 22 H 0.423658 -0.030637 -0.005547 0.564912 -0.005235 -0.000361 23 H -0.073691 0.017520 -0.000374 -0.005235 0.563732 -0.005269 24 H 0.014561 0.002390 0.000085 -0.000361 -0.005269 0.563543 25 H -0.007353 0.003500 -0.000351 0.000093 -0.000392 -0.005590 26 O 0.051771 -0.228526 0.001279 0.000112 -0.000010 0.000037 27 H -0.007267 0.021042 -0.000688 -0.000001 0.000000 -0.000001 28 H -0.005851 -0.107267 -0.000194 0.000026 -0.000003 -0.000070 25 26 27 28 1 C -0.011825 0.213408 0.056648 0.459147 2 C 0.012588 -0.059657 -0.183965 -0.030634 3 C -0.009397 0.083997 0.145132 0.071913 4 C 0.000838 0.030175 -0.053647 -0.071081 5 C 0.000561 0.013130 -0.024692 0.007217 6 C -0.000025 0.001011 0.001421 -0.003631 7 C -0.000026 -0.004012 0.002666 -0.000087 8 C 0.000161 -0.047770 0.011578 0.026457 9 H 0.000000 0.000168 -0.000036 0.000032 10 H 0.000000 -0.000011 -0.000002 -0.000001 11 H -0.000000 0.000001 0.000001 -0.000000 12 H 0.000000 0.000081 -0.000073 -0.000014 13 H -0.000003 -0.002719 0.000561 0.001607 14 O -0.000658 -0.011499 0.004612 0.004144 15 C -0.093793 0.047265 0.059868 -0.188896 16 C 0.486870 0.064607 -0.006334 0.117875 17 C -0.069719 -0.021503 0.003546 0.044743 18 C 0.025728 -0.001491 -0.000275 -0.002643 19 C -0.007353 0.051771 -0.007267 -0.005851 20 C 0.003500 -0.228526 0.021042 -0.107267 21 H -0.000351 0.001279 -0.000688 -0.000194 22 H 0.000093 0.000112 -0.000001 0.000026 23 H -0.000392 -0.000010 0.000000 -0.000003 24 H -0.005590 0.000037 -0.000001 -0.000070 25 H 0.557741 0.000531 -0.000097 0.005792 26 O 0.000531 8.069162 0.248362 -0.043321 27 H -0.000097 0.248362 0.438020 -0.009500 28 H 0.005792 -0.043321 -0.009500 0.604174 Mulliken charges: 1 1 C -0.055242 2 C 0.020951 3 C 0.948592 4 C -0.589879 5 C -0.422176 6 C -0.038430 7 C -0.237379 8 C 0.150430 9 H 0.124627 10 H 0.113774 11 H 0.115888 12 H 0.114309 13 H 0.128886 14 O -0.454907 15 C 0.471053 16 C -0.461385 17 C -0.232234 18 C -0.072305 19 C -0.283429 20 C 0.119541 21 H 0.111535 22 H 0.104353 23 H 0.104889 24 H 0.105109 25 H 0.104825 26 O -0.404580 27 H 0.293120 28 H 0.120066 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.064824 2 C 0.020951 3 C 0.948592 4 C -0.460993 5 C -0.307867 6 C 0.077459 7 C -0.123605 8 C 0.275058 14 O -0.454907 15 C 0.471053 16 C -0.356560 17 C -0.127126 18 C 0.032583 19 C -0.179077 20 C 0.231075 26 O -0.111460 Electronic spatial extent (au): = 4467.8993 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.1469 Y= -3.1994 Z= -0.4017 Tot= 5.2530 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.3331 YY= -91.8107 ZZ= -96.2210 XY= 3.1432 XZ= -3.7555 YZ= 5.7198 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 15.1218 YY= -5.3558 ZZ= -9.7660 XY= 3.1432 XZ= -3.7555 YZ= 5.7198 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -53.2704 YYY= -10.1009 ZZZ= 1.7561 XYY= -28.1078 XXY= 12.2789 XXZ= -7.4675 XZZ= 12.5164 YZZ= -1.7542 YYZ= 4.1459 XYZ= 15.8715 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4458.7454 YYYY= -562.7979 ZZZZ= -442.6108 XXXY= 73.9001 XXXZ= -35.0908 YYYX= 5.7493 YYYZ= 2.6113 ZZZX= -28.3232 ZZZY= 9.3183 XXYY= -917.0178 XXZZ= -965.3941 YYZZ= -171.6757 XXYZ= 39.0828 YYXZ= 2.0455 ZZXY= 4.6748 N-N= 9.901234370205D+02 E-N=-3.590973790565D+03 KE= 6.885115219633D+02 B after Tr= 0.011911 -0.029890 -0.020563 Rot= 0.999937 0.009757 0.000115 0.005502 Ang= 1.28 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=1.55055286 B2=1.49522926 B3=1.40055107 B4=1.39081015 B5=1.39090266 B6=1.39459915 B7=1.4011585 B8=1.08220359 B9=1.08310373 B10=1.08327126 B11=1.08285174 B12=1.0825562 B13=1.21557878 B14=1.50711474 B15=1.39463592 B16=1.39196343 B17=1.39152246 B18=1.39277661 B19=1.39536411 B20=1.08230623 B21=1.08367017 B22=1.08351819 B23=1.08350795 B24=1.08476947 B25=1.43508188 B26=0.96571181 B27=1.09411829 A1=117.69636225 A2=122.68802937 A3=120.35366529 A4=120.07645113 A5=119.99556055 A6=119.03000952 A7=118.83557956 A8=119.92700324 A9=120.0212333 A10=119.74346833 A11=118.69735783 A12=121.25726573 A13=112.92405103 A14=119.49126213 A15=120.6237168 A16=120.0123603 A17=119.63934272 A18=119.09370021 A19=119.64713616 A20=119.71016516 A21=120.17994315 A22=120.18418073 A23=119.77005047 A24=107.91086361 A25=109.24143935 A26=108.64029621 D1=-22.24936208 D2=-178.87119679 D3=-0.56305821 D4=0.39968339 D5=0.15176835 D6=-179.94309789 D7=179.40956642 D8=-179.77051547 D9=179.28417207 D10=-178.954972 D11=177.28934748 D12=172.7776259 D13=-94.3310135 D14=178.75125918 D15=0.45380515 D16=-0.12278128 D17=-0.380234 D18=-179.61894321 D19=-179.76229276 D20=179.99269872 D21=-179.5770132 D22=179.454901 D23=-66.48600605 D24=62.77226473 D25=52.84243666 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\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 A (PCM=ethanol)\\0,1\C,-0.01338898 04,0.0950699256,0.0228600986\C,-0.0014969127,-0.0394227778,1.567523320 1\C,1.3261715905,-0.0353654395,2.2552663112\C,2.5183273599,-0.36898762 04,1.6002822179\C,3.7240763476,-0.3717850443,2.2934737045\C,3.75383660 36,-0.0309895487,3.6416513475\C,2.5725205961,0.3059486884,4.3018572938 \C,1.3679895448,0.2977658717,3.6156044759\H,0.4448288998,0.5541356822, 4.118807774\H,2.5949048112,0.5742498018,5.3509650818\H,4.6946034782,-0 .0282368066,4.1787050931\H,4.638251323,-0.6425693514,1.7801240442\H,2. 518392001,-0.654472654,0.5560474654\O,-1.0357612376,-0.0956746428,2.20 37346096\C,-1.3849322856,-0.0945784339,-0.5723686752\C,-1.7654441549,- 1.3549783024,-1.0323819922\C,-3.035616875,-1.5625827748,-1.5625931074\ C,-3.9362864668,-0.5051656674,-1.6462477267\C,-3.5599278386,0.75752837 73,-1.1948226311\C,-2.2930350146,0.9614181319,-0.657584176\H,-2.004957 7686,1.9447063443,-0.3089546194\H,-4.2555534202,1.5859357696,-1.259531 8702\H,-4.9234771745,-0.6622786207,-2.0643167449\H,-3.3167239995,-2.54 69867298,-1.9174411388\H,-1.0650741921,-2.1816687487,-0.9795650301\O,0 .4671468756,1.405764881,-0.3097418199\H,1.3803166826,1.4958110526,-0.0 087237262\H,0.6491287993,-0.6663188417,-0.3995758989\\Version=ES64L-G1 6RevC.01\State=1-A\HF=-691.3676793\RMSD=3.698e-09\RMSF=3.329e-06\Dipol e=2.0161572,-0.4466342,0.0826481\Quadrupole=7.6430382,-4.4450227,-3.19 80155,-0.5218909,7.6775731,5.0407207\PG=C01 [X(C14H12O2)]\\@ The archive entry for this job was punched. SCIENCE SANS CONSCIENCE N'EST QUE RUINE DE L'AME. -- RABELAIS Job cpu time: 0 days 14 hours 30 minutes 33.8 seconds. Elapsed time: 0 days 1 hours 12 minutes 55.5 seconds. File lengths (MBytes): RWF= 239 Int= 0 D2E= 0 Chk= 22 Scr= 1 Normal termination of Gaussian 16 at Wed Jul 21 21:36:49 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-13362/630951/Gau-8227.chk" -------------------------------- C14H12O2 benzoin A (PCM=ethanol) -------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0133889804,0.0950699256,0.0228600986 C,0,-0.0014969127,-0.0394227778,1.5675233201 C,0,1.3261715905,-0.0353654395,2.2552663112 C,0,2.5183273599,-0.3689876204,1.6002822179 C,0,3.7240763476,-0.3717850443,2.2934737045 C,0,3.7538366036,-0.0309895487,3.6416513475 C,0,2.5725205961,0.3059486884,4.3018572938 C,0,1.3679895448,0.2977658717,3.6156044759 H,0,0.4448288998,0.5541356822,4.118807774 H,0,2.5949048112,0.5742498018,5.3509650818 H,0,4.6946034782,-0.0282368066,4.1787050931 H,0,4.638251323,-0.6425693514,1.7801240442 H,0,2.518392001,-0.654472654,0.5560474654 O,0,-1.0357612376,-0.0956746428,2.2037346096 C,0,-1.3849322856,-0.0945784339,-0.5723686752 C,0,-1.7654441549,-1.3549783024,-1.0323819922 C,0,-3.035616875,-1.5625827748,-1.5625931074 C,0,-3.9362864668,-0.5051656674,-1.6462477267 C,0,-3.5599278386,0.7575283773,-1.1948226311 C,0,-2.2930350146,0.9614181319,-0.657584176 H,0,-2.0049577686,1.9447063443,-0.3089546194 H,0,-4.2555534202,1.5859357696,-1.2595318702 H,0,-4.9234771745,-0.6622786207,-2.0643167449 H,0,-3.3167239995,-2.5469867298,-1.9174411388 H,0,-1.0650741921,-2.1816687487,-0.9795650301 O,0,0.4671468756,1.405764881,-0.3097418199 H,0,1.3803166826,1.4958110526,-0.0087237262 H,0,0.6491287993,-0.6663188417,-0.3995758989 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5506 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.5071 calculate D2E/DX2 analytically ! ! R3 R(1,26) 1.4351 calculate D2E/DX2 analytically ! ! R4 R(1,28) 1.0941 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4952 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.2156 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4006 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4012 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3908 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0826 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3909 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0829 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3946 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.0833 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3863 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.0831 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.0822 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.3946 calculate D2E/DX2 analytically ! ! R19 R(15,20) 1.3954 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.392 calculate D2E/DX2 analytically ! ! R21 R(16,25) 1.0848 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.3915 calculate D2E/DX2 analytically ! ! R23 R(17,24) 1.0835 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.3928 calculate D2E/DX2 analytically ! ! R25 R(18,23) 1.0835 calculate D2E/DX2 analytically ! ! R26 R(19,20) 1.3911 calculate D2E/DX2 analytically ! ! R27 R(19,22) 1.0837 calculate D2E/DX2 analytically ! ! R28 R(20,21) 1.0823 calculate D2E/DX2 analytically ! ! R29 R(26,27) 0.9657 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 112.9241 calculate D2E/DX2 analytically ! ! A2 A(2,1,26) 107.9109 calculate D2E/DX2 analytically ! ! A3 A(2,1,28) 108.6403 calculate D2E/DX2 analytically ! ! A4 A(15,1,26) 109.1548 calculate D2E/DX2 analytically ! ! A5 A(15,1,28) 108.1196 calculate D2E/DX2 analytically ! ! A6 A(26,1,28) 110.08 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 117.6964 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 121.2573 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 120.9898 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 122.688 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 118.275 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 119.03 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.3537 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 120.9291 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 118.6974 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.0765 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 119.7435 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 120.1799 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 119.9956 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 119.9832 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 120.0212 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 120.0144 calculate D2E/DX2 analytically ! ! A23 A(6,7,10) 120.0586 calculate D2E/DX2 analytically ! ! A24 A(8,7,10) 119.927 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 120.5259 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 118.8356 calculate D2E/DX2 analytically ! ! A27 A(7,8,9) 120.6375 calculate D2E/DX2 analytically ! ! A28 A(1,15,16) 119.4913 calculate D2E/DX2 analytically ! ! A29 A(1,15,20) 121.4092 calculate D2E/DX2 analytically ! ! A30 A(16,15,20) 119.0937 calculate D2E/DX2 analytically ! ! A31 A(15,16,17) 120.6237 calculate D2E/DX2 analytically ! ! A32 A(15,16,25) 119.7701 calculate D2E/DX2 analytically ! ! A33 A(17,16,25) 119.606 calculate D2E/DX2 analytically ! ! A34 A(16,17,18) 120.0124 calculate D2E/DX2 analytically ! ! A35 A(16,17,24) 119.8012 calculate D2E/DX2 analytically ! ! A36 A(18,17,24) 120.1842 calculate D2E/DX2 analytically ! ! A37 A(17,18,19) 119.6393 calculate D2E/DX2 analytically ! ! A38 A(17,18,23) 120.1802 calculate D2E/DX2 analytically ! ! A39 A(19,18,23) 120.1799 calculate D2E/DX2 analytically ! ! A40 A(18,19,20) 120.2742 calculate D2E/DX2 analytically ! ! A41 A(18,19,22) 120.0155 calculate D2E/DX2 analytically ! ! A42 A(20,19,22) 119.7102 calculate D2E/DX2 analytically ! ! A43 A(15,20,19) 120.3545 calculate D2E/DX2 analytically ! ! A44 A(15,20,21) 119.6471 calculate D2E/DX2 analytically ! ! A45 A(19,20,21) 119.9971 calculate D2E/DX2 analytically ! ! A46 A(1,26,27) 109.2414 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) 172.7776 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,14) -9.933 calculate D2E/DX2 analytically ! ! D3 D(26,1,2,3) -66.486 calculate D2E/DX2 analytically ! ! D4 D(26,1,2,14) 110.8033 calculate D2E/DX2 analytically ! ! D5 D(28,1,2,3) 52.8424 calculate D2E/DX2 analytically ! ! D6 D(28,1,2,14) -129.8682 calculate D2E/DX2 analytically ! ! D7 D(2,1,15,16) -94.331 calculate D2E/DX2 analytically ! ! D8 D(2,1,15,20) 84.7798 calculate D2E/DX2 analytically ! ! D9 D(26,1,15,16) 145.644 calculate D2E/DX2 analytically ! ! D10 D(26,1,15,20) -35.2453 calculate D2E/DX2 analytically ! ! D11 D(28,1,15,16) 25.9028 calculate D2E/DX2 analytically ! ! D12 D(28,1,15,20) -154.9864 calculate D2E/DX2 analytically ! ! D13 D(2,1,26,27) 62.7723 calculate D2E/DX2 analytically ! ! D14 D(15,1,26,27) -174.1617 calculate D2E/DX2 analytically ! ! D15 D(28,1,26,27) -55.6386 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -22.2494 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) 158.7207 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,4) 160.4537 calculate D2E/DX2 analytically ! ! D19 D(14,2,3,8) -18.5763 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -178.8712 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,13) -0.5156 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,5) 0.1518 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,13) 178.5074 calculate D2E/DX2 analytically ! ! D24 D(2,3,8,7) 179.4919 calculate D2E/DX2 analytically ! ! D25 D(2,3,8,9) -0.8768 calculate D2E/DX2 analytically ! ! D26 D(4,3,8,7) 0.4255 calculate D2E/DX2 analytically ! ! D27 D(4,3,8,9) -179.9431 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -0.5631 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) 179.2842 calculate D2E/DX2 analytically ! ! D30 D(13,4,5,6) -178.955 calculate D2E/DX2 analytically ! ! D31 D(13,4,5,12) 0.8923 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,7) 0.3997 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,11) -179.6541 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,7) -179.4469 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,11) 0.4993 calculate D2E/DX2 analytically ! ! D36 D(5,6,7,8) 0.1757 calculate D2E/DX2 analytically ! ! D37 D(5,6,7,10) -179.8243 calculate D2E/DX2 analytically ! ! D38 D(11,6,7,8) -179.7705 calculate D2E/DX2 analytically ! ! D39 D(11,6,7,10) 0.2295 calculate D2E/DX2 analytically ! ! D40 D(6,7,8,3) -0.5904 calculate D2E/DX2 analytically ! ! D41 D(6,7,8,9) 179.7849 calculate D2E/DX2 analytically ! ! D42 D(10,7,8,3) 179.4096 calculate D2E/DX2 analytically ! ! D43 D(10,7,8,9) -0.2151 calculate D2E/DX2 analytically ! ! D44 D(1,15,16,17) 178.7513 calculate D2E/DX2 analytically ! ! D45 D(1,15,16,25) -1.4136 calculate D2E/DX2 analytically ! ! D46 D(20,15,16,17) -0.3802 calculate D2E/DX2 analytically ! ! D47 D(20,15,16,25) 179.4549 calculate D2E/DX2 analytically ! ! D48 D(1,15,20,19) -179.1346 calculate D2E/DX2 analytically ! ! D49 D(1,15,20,21) 1.2668 calculate D2E/DX2 analytically ! ! D50 D(16,15,20,19) -0.0204 calculate D2E/DX2 analytically ! ! D51 D(16,15,20,21) -179.6189 calculate D2E/DX2 analytically ! ! D52 D(15,16,17,18) 0.4538 calculate D2E/DX2 analytically ! ! D53 D(15,16,17,24) 179.9101 calculate D2E/DX2 analytically ! ! D54 D(25,16,17,18) -179.3816 calculate D2E/DX2 analytically ! ! D55 D(25,16,17,24) 0.0747 calculate D2E/DX2 analytically ! ! D56 D(16,17,18,19) -0.1228 calculate D2E/DX2 analytically ! ! D57 D(16,17,18,23) 179.6087 calculate D2E/DX2 analytically ! ! D58 D(24,17,18,19) -179.577 calculate D2E/DX2 analytically ! ! D59 D(24,17,18,23) 0.1544 calculate D2E/DX2 analytically ! ! D60 D(17,18,19,20) -0.2758 calculate D2E/DX2 analytically ! ! D61 D(17,18,19,22) 179.8351 calculate D2E/DX2 analytically ! ! D62 D(23,18,19,20) 179.9927 calculate D2E/DX2 analytically ! ! D63 D(23,18,19,22) 0.1037 calculate D2E/DX2 analytically ! ! D64 D(18,19,20,15) 0.3484 calculate D2E/DX2 analytically ! ! D65 D(18,19,20,21) 179.9455 calculate D2E/DX2 analytically ! ! D66 D(22,19,20,15) -179.7623 calculate D2E/DX2 analytically ! ! D67 D(22,19,20,21) -0.1652 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 -0.013389 0.095070 0.022860 2 6 0 -0.001497 -0.039423 1.567523 3 6 0 1.326172 -0.035365 2.255266 4 6 0 2.518327 -0.368988 1.600282 5 6 0 3.724076 -0.371785 2.293474 6 6 0 3.753837 -0.030990 3.641651 7 6 0 2.572521 0.305949 4.301857 8 6 0 1.367990 0.297766 3.615604 9 1 0 0.444829 0.554136 4.118808 10 1 0 2.594905 0.574250 5.350965 11 1 0 4.694603 -0.028237 4.178705 12 1 0 4.638251 -0.642569 1.780124 13 1 0 2.518392 -0.654473 0.556047 14 8 0 -1.035761 -0.095675 2.203735 15 6 0 -1.384932 -0.094578 -0.572369 16 6 0 -1.765444 -1.354978 -1.032382 17 6 0 -3.035617 -1.562583 -1.562593 18 6 0 -3.936286 -0.505166 -1.646248 19 6 0 -3.559928 0.757528 -1.194823 20 6 0 -2.293035 0.961418 -0.657584 21 1 0 -2.004958 1.944706 -0.308955 22 1 0 -4.255553 1.585936 -1.259532 23 1 0 -4.923477 -0.662279 -2.064317 24 1 0 -3.316724 -2.546987 -1.917441 25 1 0 -1.065074 -2.181669 -0.979565 26 8 0 0.467147 1.405765 -0.309742 27 1 0 1.380317 1.495811 -0.008724 28 1 0 0.649129 -0.666319 -0.399576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550553 0.000000 3 C 2.606736 1.495229 0.000000 4 C 3.018807 2.541496 1.400551 0.000000 5 C 4.397987 3.810166 2.421691 1.390810 0.000000 6 C 5.225278 4.290059 2.795647 2.409961 1.390903 7 C 5.004120 3.771131 2.420416 2.785136 2.412262 8 C 3.854491 2.486730 1.401158 2.414407 2.783428 9 H 4.146986 2.657173 2.144076 3.390357 3.865571 10 H 5.951597 4.629506 3.400686 3.868227 3.393857 11 H 6.281039 5.373244 3.878917 3.391247 2.148033 12 H 5.026912 4.683615 3.400637 2.145057 1.082852 13 H 2.693700 2.784099 2.166109 1.082556 2.133597 14 O 2.416163 1.215579 2.363265 3.615301 4.768684 15 C 1.507115 2.548740 3.917794 4.475617 5.864458 16 C 2.507164 3.406127 4.701925 5.123846 6.493290 17 C 3.794119 4.617741 5.994468 6.501903 7.872782 18 C 4.305268 5.101746 6.567799 7.226378 8.615124 19 C 3.807826 4.574726 6.033719 6.784308 8.154770 20 C 2.531867 3.347228 4.751519 5.478791 6.833140 21 H 2.738175 3.387004 4.646755 5.427566 6.705266 22 H 4.675807 5.360133 6.792502 7.608267 8.951593 23 H 5.388771 6.148504 7.622987 8.300347 9.687874 24 H 4.653736 5.424351 6.728760 7.153033 8.487413 25 H 2.700822 3.494005 4.559475 4.773069 6.076547 26 O 1.435082 2.415019 3.064971 3.317421 4.532549 27 H 1.976231 2.598251 2.733694 2.713198 3.779052 28 H 1.094118 2.164669 2.811526 2.753496 4.098118 6 7 8 9 10 6 C 0.000000 7 C 1.394599 0.000000 8 C 2.408532 1.386328 0.000000 9 H 3.394051 2.149925 1.082204 0.000000 10 H 2.152020 1.083104 2.143185 2.478193 0.000000 11 H 1.083271 2.151763 3.389649 4.289910 2.479096 12 H 2.149768 3.395006 3.866242 4.948367 4.290317 13 H 3.381716 3.867354 3.404567 4.295772 4.950439 14 O 5.001203 4.193223 2.815349 2.506373 4.851350 15 C 6.645973 6.291259 5.027090 5.077006 7.167448 16 C 7.352686 7.073240 5.844121 5.921552 7.967539 17 C 8.690605 8.326728 7.047438 6.990874 9.168758 18 C 9.344769 8.854515 7.514462 7.317934 9.632372 19 C 8.803658 8.247687 6.901881 6.656885 8.986818 20 C 7.485516 6.978491 5.666011 5.520480 7.755290 21 H 7.257711 6.700628 5.430594 5.247878 7.421023 22 H 9.528188 8.898877 7.553183 7.216976 9.573451 23 H 10.404440 9.882086 8.530284 8.278249 10.632096 24 H 9.339517 9.027852 7.788052 7.759030 9.875181 25 H 7.014482 6.878500 5.760467 5.979786 7.814483 26 O 5.336675 5.187392 4.177023 4.509747 6.104291 27 H 4.614104 4.627984 3.817227 4.335713 5.572321 28 H 5.135598 5.171868 4.191407 4.684767 6.196271 11 12 13 14 15 11 H 0.000000 12 H 2.476645 0.000000 13 H 4.272203 2.447919 0.000000 14 O 6.061529 5.716026 3.957162 0.000000 15 C 7.716078 6.489473 4.101554 2.797976 0.000000 16 C 8.405230 7.030294 4.622236 3.548342 1.394636 17 C 9.750540 8.420715 6.013345 4.509597 2.420814 18 C 10.423521 9.234804 6.821677 4.837674 2.798429 19 C 9.880765 8.832934 6.481147 4.318514 2.417466 20 C 8.555478 7.520500 5.218605 3.299292 1.395364 21 H 8.301549 7.429029 5.288162 3.378773 2.147673 22 H 10.596475 9.659478 7.362207 5.018873 3.396585 23 H 11.484111 10.305667 7.889727 5.801003 3.881944 24 H 10.377305 8.976660 6.614252 5.309973 3.399315 25 H 8.026139 6.520171 4.187083 3.805999 2.150364 26 O 6.330395 5.095226 3.033443 3.290990 2.397957 27 H 5.553538 4.287981 2.497579 3.642146 3.239388 28 H 6.142774 4.545850 2.099405 3.153048 2.119941 16 17 18 19 20 16 C 0.000000 17 C 1.391963 0.000000 18 C 2.410720 1.391522 0.000000 19 C 2.776552 2.406880 1.392777 0.000000 20 C 2.405102 2.782274 2.414249 1.391120 0.000000 21 H 3.386537 3.864576 3.394150 2.147577 1.082306 22 H 3.860209 3.390171 2.150392 1.083670 2.145656 23 H 3.393802 2.150881 1.083518 2.152008 3.396250 24 H 2.147250 1.083508 2.150915 3.391334 3.865758 25 H 1.084769 2.146212 3.391016 3.861284 3.389772 26 O 3.623310 4.759210 4.982783 4.173836 2.817276 27 H 4.367000 5.591847 5.911993 5.133995 3.768303 28 H 2.589374 3.966516 4.754597 4.513969 3.372302 21 22 23 24 25 21 H 0.000000 22 H 2.469310 0.000000 23 H 4.288988 2.479570 0.000000 24 H 4.948057 4.288973 2.480998 0.000000 25 H 4.284865 4.944935 4.286316 2.466373 0.000000 26 O 2.530170 4.820629 6.034415 5.703211 3.958035 27 H 3.428079 5.773706 6.972850 6.484567 4.521761 28 H 3.724223 5.465170 5.815954 4.644224 2.360331 26 27 28 26 O 0.000000 27 H 0.965712 0.000000 28 H 2.081999 2.315644 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 0.480449 -0.653502 0.339774 2 6 0 -0.461289 0.464007 -0.178413 3 6 0 -1.932531 0.198060 -0.157661 4 6 0 -2.467008 -1.096368 -0.139353 5 6 0 -3.844532 -1.288095 -0.144084 6 6 0 -4.700821 -0.192077 -0.155259 7 6 0 -4.178253 1.100830 -0.170158 8 6 0 -2.805454 1.293896 -0.177513 9 1 0 -2.389070 2.292676 -0.192568 10 1 0 -4.844103 1.955068 -0.175995 11 1 0 -5.773510 -0.343106 -0.153268 12 1 0 -4.247029 -2.293359 -0.141542 13 1 0 -1.821218 -1.965165 -0.147958 14 8 0 -0.024564 1.538509 -0.542208 15 6 0 1.938015 -0.345453 0.111735 16 6 0 2.571422 -0.830343 -1.032244 17 6 0 3.909817 -0.538447 -1.279341 18 6 0 4.631521 0.236045 -0.376213 19 6 0 4.006530 0.717584 0.771538 20 6 0 2.666624 0.431850 1.012829 21 1 0 2.185662 0.807605 1.906625 22 1 0 4.563508 1.319062 1.480298 23 1 0 5.675193 0.459625 -0.562688 24 1 0 4.389070 -0.923329 -2.171626 25 1 0 2.017829 -1.443087 -1.735667 26 8 0 0.246843 -0.810192 1.747019 27 1 0 -0.664249 -1.097495 1.888330 28 1 0 0.242747 -1.582958 -0.186252 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6596974 0.2516163 0.2456481 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 990.1234370205 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= 1.34D-06 NBF= 504 NBsUse= 503 1.00D-06 EigRej= 7.30D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-13362/630951/Gau-8227.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= 14932083. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 244. Iteration 1 A*A^-1 deviation from orthogonality is 3.97D-15 for 1518 715. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 244. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2224 1170. Error on total polarization charges = 0.01835 SCF Done: E(RB3LYP) = -691.367679307 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 503 NBasis= 504 NAE= 56 NBE= 56 NFC= 0 NFV= 0 NROrb= 503 NOA= 56 NOB= 56 NVA= 447 NVB= 447 **** Warning!!: The largest alpha MO coefficient is 0.18811419D+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= 2.65D+02 7.43D+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= 4.83D+01 8.80D-01. 84 vectors produced by pass 2 Test12= 2.88D-14 1.15D-09 XBig12= 6.67D-01 8.18D-02. 84 vectors produced by pass 3 Test12= 2.88D-14 1.15D-09 XBig12= 3.98D-03 5.76D-03. 84 vectors produced by pass 4 Test12= 2.88D-14 1.15D-09 XBig12= 1.02D-05 3.19D-04. 84 vectors produced by pass 5 Test12= 2.88D-14 1.15D-09 XBig12= 1.60D-08 9.00D-06. 33 vectors produced by pass 6 Test12= 2.88D-14 1.15D-09 XBig12= 2.22D-11 5.07D-07. 3 vectors produced by pass 7 Test12= 2.88D-14 1.15D-09 XBig12= 2.68D-14 1.86D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 540 with 87 vectors. Isotropic polarizability for W= 0.000000 229.42 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14811 -19.13303 -10.27870 -10.24761 -10.20159 Alpha occ. eigenvalues -- -10.19792 -10.19311 -10.19227 -10.19021 -10.19013 Alpha occ. eigenvalues -- -10.18927 -10.18062 -10.17941 -10.17907 -10.17840 Alpha occ. eigenvalues -- -10.17807 -1.06910 -1.04426 -0.87986 -0.86871 Alpha occ. eigenvalues -- -0.79052 -0.77811 -0.76805 -0.75539 -0.71091 Alpha occ. eigenvalues -- -0.65168 -0.62749 -0.61783 -0.59919 -0.57317 Alpha occ. eigenvalues -- -0.53965 -0.52850 -0.52208 -0.49413 -0.47933 Alpha occ. eigenvalues -- -0.46695 -0.46026 -0.45376 -0.44792 -0.44030 Alpha occ. eigenvalues -- -0.43270 -0.42663 -0.41844 -0.38427 -0.37940 Alpha occ. eigenvalues -- -0.37695 -0.37213 -0.36244 -0.35385 -0.35074 Alpha occ. eigenvalues -- -0.32579 -0.27968 -0.27657 -0.26941 -0.26258 Alpha occ. eigenvalues -- -0.25733 Alpha virt. eigenvalues -- -0.07993 -0.03302 -0.02408 -0.02155 -0.00548 Alpha virt. eigenvalues -- 0.00640 0.00916 0.02001 0.02472 0.02677 Alpha virt. eigenvalues -- 0.03592 0.03988 0.04304 0.04741 0.05040 Alpha virt. eigenvalues -- 0.05612 0.06201 0.06524 0.07484 0.07949 Alpha virt. eigenvalues -- 0.08311 0.08909 0.09225 0.10276 0.10769 Alpha virt. eigenvalues -- 0.11117 0.11685 0.12042 0.12232 0.12537 Alpha virt. eigenvalues -- 0.13130 0.13140 0.13917 0.14312 0.14589 Alpha virt. eigenvalues -- 0.14632 0.15098 0.15349 0.16285 0.16697 Alpha virt. eigenvalues -- 0.17033 0.17227 0.17688 0.17893 0.18377 Alpha virt. eigenvalues -- 0.19151 0.19343 0.19690 0.19765 0.19836 Alpha virt. eigenvalues -- 0.20163 0.20385 0.20881 0.21095 0.21406 Alpha virt. eigenvalues -- 0.21980 0.22160 0.22585 0.22853 0.22929 Alpha virt. eigenvalues -- 0.23421 0.23801 0.23995 0.24285 0.24630 Alpha virt. eigenvalues -- 0.24998 0.25324 0.26228 0.26655 0.27096 Alpha virt. eigenvalues -- 0.27269 0.27855 0.28731 0.29388 0.29765 Alpha virt. eigenvalues -- 0.30266 0.30856 0.31066 0.31261 0.31815 Alpha virt. eigenvalues -- 0.31863 0.32450 0.33444 0.33813 0.34535 Alpha virt. eigenvalues -- 0.35128 0.35616 0.36479 0.37389 0.37897 Alpha virt. eigenvalues -- 0.38736 0.42106 0.43402 0.43743 0.44785 Alpha virt. eigenvalues -- 0.46236 0.47657 0.48509 0.49296 0.50290 Alpha virt. eigenvalues -- 0.50474 0.50799 0.51268 0.51799 0.52114 Alpha virt. eigenvalues -- 0.52326 0.52533 0.53114 0.53551 0.54084 Alpha virt. eigenvalues -- 0.54482 0.54920 0.55408 0.56490 0.57569 Alpha virt. eigenvalues -- 0.58108 0.59396 0.60113 0.60295 0.60916 Alpha virt. eigenvalues -- 0.61845 0.62221 0.62684 0.63466 0.63709 Alpha virt. eigenvalues -- 0.64092 0.64370 0.64470 0.64586 0.64905 Alpha virt. eigenvalues -- 0.66009 0.66955 0.67193 0.67898 0.68993 Alpha virt. eigenvalues -- 0.69571 0.70456 0.70654 0.71387 0.71532 Alpha virt. eigenvalues -- 0.71955 0.73046 0.73132 0.73837 0.74509 Alpha virt. eigenvalues -- 0.75292 0.76133 0.76923 0.77634 0.77870 Alpha virt. eigenvalues -- 0.78666 0.79472 0.79968 0.80458 0.81147 Alpha virt. eigenvalues -- 0.81638 0.81770 0.82203 0.82493 0.83097 Alpha virt. eigenvalues -- 0.83249 0.84046 0.84457 0.85269 0.86084 Alpha virt. eigenvalues -- 0.87125 0.87752 0.88592 0.89140 0.91324 Alpha virt. eigenvalues -- 0.94504 0.95503 0.96485 0.97836 1.00307 Alpha virt. eigenvalues -- 1.01543 1.02459 1.02758 1.04657 1.05587 Alpha virt. eigenvalues -- 1.07079 1.08431 1.09561 1.10789 1.11400 Alpha virt. eigenvalues -- 1.11491 1.14710 1.16190 1.16827 1.17104 Alpha virt. eigenvalues -- 1.17856 1.18964 1.19270 1.20947 1.21578 Alpha virt. eigenvalues -- 1.22042 1.23063 1.24010 1.25362 1.26723 Alpha virt. eigenvalues -- 1.28547 1.29014 1.29730 1.30289 1.31542 Alpha virt. eigenvalues -- 1.31998 1.32598 1.33011 1.33234 1.33616 Alpha virt. eigenvalues -- 1.34756 1.35090 1.36129 1.36637 1.37313 Alpha virt. eigenvalues -- 1.37941 1.40963 1.42011 1.43700 1.46589 Alpha virt. eigenvalues -- 1.47636 1.47992 1.49032 1.50524 1.51902 Alpha virt. eigenvalues -- 1.52032 1.54610 1.55547 1.56351 1.57218 Alpha virt. eigenvalues -- 1.58225 1.59076 1.59945 1.61315 1.62196 Alpha virt. eigenvalues -- 1.63702 1.65164 1.66064 1.67193 1.68315 Alpha virt. eigenvalues -- 1.69741 1.71213 1.73242 1.75622 1.76714 Alpha virt. eigenvalues -- 1.78083 1.78416 1.81261 1.81436 1.83170 Alpha virt. eigenvalues -- 1.87521 1.90301 1.92418 1.93793 1.95006 Alpha virt. eigenvalues -- 1.98626 1.99909 2.00535 2.03313 2.06449 Alpha virt. eigenvalues -- 2.08128 2.15559 2.16999 2.18517 2.19253 Alpha virt. eigenvalues -- 2.20915 2.23128 2.23799 2.30113 2.32144 Alpha virt. eigenvalues -- 2.32930 2.33745 2.34206 2.35992 2.38507 Alpha virt. eigenvalues -- 2.42936 2.49334 2.54238 2.58317 2.59900 Alpha virt. eigenvalues -- 2.61087 2.61727 2.64521 2.64941 2.66343 Alpha virt. eigenvalues -- 2.66880 2.67190 2.68357 2.70315 2.73305 Alpha virt. eigenvalues -- 2.74333 2.74951 2.75626 2.76330 2.76729 Alpha virt. eigenvalues -- 2.77634 2.78321 2.82691 2.83249 2.84020 Alpha virt. eigenvalues -- 2.84091 2.85205 2.86821 2.87795 2.89855 Alpha virt. eigenvalues -- 2.91616 2.93160 2.95645 2.96742 2.97853 Alpha virt. eigenvalues -- 2.99604 3.00833 3.03328 3.06536 3.08535 Alpha virt. eigenvalues -- 3.09707 3.10735 3.11602 3.12018 3.13105 Alpha virt. eigenvalues -- 3.13525 3.15300 3.16352 3.17657 3.19176 Alpha virt. eigenvalues -- 3.21646 3.22678 3.25549 3.27984 3.28688 Alpha virt. eigenvalues -- 3.28911 3.29322 3.29745 3.30482 3.31224 Alpha virt. eigenvalues -- 3.32167 3.32607 3.33675 3.34166 3.36685 Alpha virt. eigenvalues -- 3.39480 3.40308 3.41027 3.42951 3.44120 Alpha virt. eigenvalues -- 3.45672 3.46174 3.47124 3.48031 3.48544 Alpha virt. eigenvalues -- 3.50492 3.52249 3.52558 3.54838 3.56522 Alpha virt. eigenvalues -- 3.56943 3.57172 3.57799 3.58405 3.58750 Alpha virt. eigenvalues -- 3.59360 3.61061 3.62218 3.62469 3.64585 Alpha virt. eigenvalues -- 3.65637 3.66347 3.67246 3.68346 3.71680 Alpha virt. eigenvalues -- 3.72754 3.73790 3.74549 3.75296 3.75723 Alpha virt. eigenvalues -- 3.76213 3.77478 3.78870 3.80056 3.81770 Alpha virt. eigenvalues -- 3.84168 3.86136 3.86966 3.89189 3.89331 Alpha virt. eigenvalues -- 3.91245 3.92457 3.92670 3.93911 3.94062 Alpha virt. eigenvalues -- 3.95017 3.96244 3.96848 3.97718 4.02588 Alpha virt. eigenvalues -- 4.06772 4.07549 4.10157 4.12980 4.14629 Alpha virt. eigenvalues -- 4.21071 4.25678 4.32990 4.52561 4.53433 Alpha virt. eigenvalues -- 4.56335 4.58869 4.64024 4.68307 4.81252 Alpha virt. eigenvalues -- 4.82877 4.86230 4.93112 5.09521 5.12799 Alpha virt. eigenvalues -- 5.28561 5.29659 5.40929 5.47791 5.82475 Alpha virt. eigenvalues -- 6.05417 6.81851 6.87302 6.91839 7.01921 Alpha virt. eigenvalues -- 7.04420 7.08136 7.18663 7.24876 7.27927 Alpha virt. eigenvalues -- 7.37222 23.64941 23.69213 23.90164 23.96149 Alpha virt. eigenvalues -- 23.99581 24.00247 24.05293 24.06155 24.09654 Alpha virt. eigenvalues -- 24.10759 24.11906 24.12888 24.18534 24.21354 Alpha virt. eigenvalues -- 49.97746 50.06075 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.929055 -0.814616 0.431348 -0.185942 -0.597929 0.033968 2 C -0.814616 12.476893 -7.259318 0.880384 1.135130 0.046227 3 C 0.431348 -7.259318 16.446196 -1.876890 -1.083584 -1.140655 4 C -0.185942 0.880384 -1.876890 10.429886 -0.784869 0.481174 5 C -0.597929 1.135130 -1.083584 -0.784869 8.138995 0.125334 6 C 0.033968 0.046227 -1.140655 0.481174 0.125334 5.618596 7 C -0.029008 -0.185441 -0.068439 -0.419629 0.311814 0.269747 8 C 0.373127 0.710171 -1.594175 -2.196129 -1.071523 0.262358 9 H 0.003325 -0.004939 -0.090494 0.006220 -0.008123 0.029187 10 H 0.000215 0.002965 0.015807 -0.003292 0.017978 -0.073593 11 H -0.000006 -0.001393 -0.004813 0.023554 -0.075236 0.454965 12 H 0.000786 -0.000088 0.024993 -0.050655 0.432785 -0.076729 13 H 0.025970 -0.027827 -0.032809 0.493400 -0.140388 0.014356 14 O 0.084713 -0.037574 0.205878 -0.126663 -0.037556 0.003211 15 C -0.803771 -0.885475 0.780124 0.249492 0.127935 -0.004389 16 C 1.319718 -0.394861 0.174249 -0.424762 -0.136106 -0.001402 17 C -0.041462 -0.143687 0.192951 -0.063666 0.001254 -0.002645 18 C -0.086596 0.040285 -0.038929 0.005955 -0.000569 0.000423 19 C -0.027950 -0.111318 0.185182 -0.014193 -0.000051 -0.001772 20 C -1.265417 0.810774 -0.495982 0.258175 0.070869 0.001228 21 H -0.021081 0.005617 -0.009133 0.001883 -0.000216 0.000065 22 H 0.007128 -0.000090 -0.000947 0.000077 0.000009 -0.000001 23 H -0.002799 -0.000831 0.000104 -0.000034 -0.000001 -0.000000 24 H 0.005088 -0.000270 -0.000903 0.000117 0.000009 0.000000 25 H -0.011825 0.012588 -0.009397 0.000838 0.000561 -0.000025 26 O 0.213408 -0.059657 0.083997 0.030175 0.013130 0.001011 27 H 0.056648 -0.183965 0.145132 -0.053647 -0.024692 0.001421 28 H 0.459147 -0.030634 0.071913 -0.071081 0.007217 -0.003631 7 8 9 10 11 12 1 C -0.029008 0.373127 0.003325 0.000215 -0.000006 0.000786 2 C -0.185441 0.710171 -0.004939 0.002965 -0.001393 -0.000088 3 C -0.068439 -1.594175 -0.090494 0.015807 -0.004813 0.024993 4 C -0.419629 -2.196129 0.006220 -0.003292 0.023554 -0.050655 5 C 0.311814 -1.071523 -0.008123 0.017978 -0.075236 0.432785 6 C 0.269747 0.262358 0.029187 -0.073593 0.454965 -0.076729 7 C 6.080929 -0.124764 -0.044246 0.439603 -0.077714 0.020342 8 C -0.124764 9.303513 0.453524 -0.055720 0.024579 -0.005941 9 H -0.044246 0.453524 0.532898 -0.005566 -0.000311 0.000081 10 H 0.439603 -0.055720 -0.005566 0.553020 -0.005093 -0.000319 11 H -0.077714 0.024579 -0.000311 -0.005093 0.550988 -0.005044 12 H 0.020342 -0.005941 0.000081 -0.000319 -0.005044 0.550328 13 H -0.002612 0.019742 -0.000337 0.000090 -0.000358 -0.004780 14 O 0.064590 0.047115 0.006751 0.000175 -0.000001 0.000028 15 C 0.004339 -0.415146 -0.003103 -0.000009 -0.000002 -0.000141 16 C 0.012782 0.291642 0.000107 0.000021 -0.000011 0.000110 17 C 0.003047 -0.001219 0.000011 -0.000001 -0.000001 0.000013 18 C -0.000720 0.005193 -0.000006 0.000000 -0.000000 -0.000001 19 C 0.000001 -0.048110 0.000031 -0.000001 0.000000 0.000000 20 C -0.015437 -0.118313 0.000193 -0.000042 0.000005 -0.000072 21 H -0.000346 -0.000818 0.000007 0.000000 -0.000000 0.000000 22 H 0.000001 0.000028 0.000000 0.000000 0.000000 0.000000 23 H -0.000001 -0.000011 -0.000000 -0.000000 -0.000000 -0.000000 24 H -0.000001 0.000020 0.000000 0.000000 -0.000000 0.000000 25 H -0.000026 0.000161 0.000000 0.000000 -0.000000 0.000000 26 O -0.004012 -0.047770 0.000168 -0.000011 0.000001 0.000081 27 H 0.002666 0.011578 -0.000036 -0.000002 0.000001 -0.000073 28 H -0.000087 0.026457 0.000032 -0.000001 -0.000000 -0.000014 13 14 15 16 17 18 1 C 0.025970 0.084713 -0.803771 1.319718 -0.041462 -0.086596 2 C -0.027827 -0.037574 -0.885475 -0.394861 -0.143687 0.040285 3 C -0.032809 0.205878 0.780124 0.174249 0.192951 -0.038929 4 C 0.493400 -0.126663 0.249492 -0.424762 -0.063666 0.005955 5 C -0.140388 -0.037556 0.127935 -0.136106 0.001254 -0.000569 6 C 0.014356 0.003211 -0.004389 -0.001402 -0.002645 0.000423 7 C -0.002612 0.064590 0.004339 0.012782 0.003047 -0.000720 8 C 0.019742 0.047115 -0.415146 0.291642 -0.001219 0.005193 9 H -0.000337 0.006751 -0.003103 0.000107 0.000011 -0.000006 10 H 0.000090 0.000175 -0.000009 0.000021 -0.000001 0.000000 11 H -0.000358 -0.000001 -0.000002 -0.000011 -0.000001 -0.000000 12 H -0.004780 0.000028 -0.000141 0.000110 0.000013 -0.000001 13 H 0.540965 0.000462 -0.018269 0.007537 -0.000520 0.000052 14 O 0.000462 8.238681 0.142787 -0.039815 0.008955 -0.005177 15 C -0.018269 0.142787 7.978204 -1.536271 0.138533 -0.458257 16 C 0.007537 -0.039815 -1.536271 9.506160 -0.537729 0.200142 17 C -0.000520 0.008955 0.138533 -0.537729 6.080800 0.238065 18 C 0.000052 -0.005177 -0.458257 0.200142 0.238065 5.337017 19 C 0.000190 -0.038824 -0.001791 -0.137279 0.356503 0.264825 20 C -0.003197 -0.057731 0.439634 -2.513012 -0.311127 0.206139 21 H 0.000001 -0.001681 -0.043911 0.038705 -0.012700 0.029019 22 H 0.000000 -0.000005 0.009946 -0.012058 0.022404 -0.077864 23 H 0.000000 0.000007 -0.005621 0.031638 -0.078874 0.455257 24 H 0.000000 -0.000017 0.009664 -0.051137 0.426264 -0.063268 25 H -0.000003 -0.000658 -0.093793 0.486870 -0.069719 0.025728 26 O -0.002719 -0.011499 0.047265 0.064607 -0.021503 -0.001491 27 H 0.000561 0.004612 0.059868 -0.006334 0.003546 -0.000275 28 H 0.001607 0.004144 -0.188896 0.117875 0.044743 -0.002643 19 20 21 22 23 24 1 C -0.027950 -1.265417 -0.021081 0.007128 -0.002799 0.005088 2 C -0.111318 0.810774 0.005617 -0.000090 -0.000831 -0.000270 3 C 0.185182 -0.495982 -0.009133 -0.000947 0.000104 -0.000903 4 C -0.014193 0.258175 0.001883 0.000077 -0.000034 0.000117 5 C -0.000051 0.070869 -0.000216 0.000009 -0.000001 0.000009 6 C -0.001772 0.001228 0.000065 -0.000001 -0.000000 0.000000 7 C 0.000001 -0.015437 -0.000346 0.000001 -0.000001 -0.000001 8 C -0.048110 -0.118313 -0.000818 0.000028 -0.000011 0.000020 9 H 0.000031 0.000193 0.000007 0.000000 -0.000000 0.000000 10 H -0.000001 -0.000042 0.000000 0.000000 -0.000000 0.000000 11 H 0.000000 0.000005 -0.000000 0.000000 -0.000000 -0.000000 12 H 0.000000 -0.000072 0.000000 0.000000 -0.000000 0.000000 13 H 0.000190 -0.003197 0.000001 0.000000 0.000000 0.000000 14 O -0.038824 -0.057731 -0.001681 -0.000005 0.000007 -0.000017 15 C -0.001791 0.439634 -0.043911 0.009946 -0.005621 0.009664 16 C -0.137279 -2.513012 0.038705 -0.012058 0.031638 -0.051137 17 C 0.356503 -0.311127 -0.012700 0.022404 -0.078874 0.426264 18 C 0.264825 0.206139 0.029019 -0.077864 0.455257 -0.063268 19 C 6.233529 -0.693230 -0.078141 0.423658 -0.073691 0.014561 20 C -0.693230 9.451851 0.437129 -0.030637 0.017520 0.002390 21 H -0.078141 0.437129 0.549854 -0.005547 -0.000374 0.000085 22 H 0.423658 -0.030637 -0.005547 0.564912 -0.005235 -0.000361 23 H -0.073691 0.017520 -0.000374 -0.005235 0.563732 -0.005269 24 H 0.014561 0.002390 0.000085 -0.000361 -0.005269 0.563543 25 H -0.007353 0.003500 -0.000351 0.000093 -0.000392 -0.005590 26 O 0.051771 -0.228526 0.001279 0.000112 -0.000010 0.000037 27 H -0.007267 0.021042 -0.000688 -0.000001 0.000000 -0.000001 28 H -0.005851 -0.107267 -0.000194 0.000026 -0.000003 -0.000070 25 26 27 28 1 C -0.011825 0.213408 0.056648 0.459147 2 C 0.012588 -0.059657 -0.183965 -0.030634 3 C -0.009397 0.083997 0.145132 0.071913 4 C 0.000838 0.030175 -0.053647 -0.071081 5 C 0.000561 0.013130 -0.024692 0.007217 6 C -0.000025 0.001011 0.001421 -0.003631 7 C -0.000026 -0.004012 0.002666 -0.000087 8 C 0.000161 -0.047770 0.011578 0.026457 9 H 0.000000 0.000168 -0.000036 0.000032 10 H 0.000000 -0.000011 -0.000002 -0.000001 11 H -0.000000 0.000001 0.000001 -0.000000 12 H 0.000000 0.000081 -0.000073 -0.000014 13 H -0.000003 -0.002719 0.000561 0.001607 14 O -0.000658 -0.011499 0.004612 0.004144 15 C -0.093793 0.047265 0.059868 -0.188896 16 C 0.486870 0.064607 -0.006334 0.117875 17 C -0.069719 -0.021503 0.003546 0.044743 18 C 0.025728 -0.001491 -0.000275 -0.002643 19 C -0.007353 0.051771 -0.007267 -0.005851 20 C 0.003500 -0.228526 0.021042 -0.107267 21 H -0.000351 0.001279 -0.000688 -0.000194 22 H 0.000093 0.000112 -0.000001 0.000026 23 H -0.000392 -0.000010 0.000000 -0.000003 24 H -0.005590 0.000037 -0.000001 -0.000070 25 H 0.557741 0.000531 -0.000097 0.005792 26 O 0.000531 8.069162 0.248362 -0.043321 27 H -0.000097 0.248362 0.438020 -0.009500 28 H 0.005792 -0.043321 -0.009500 0.604174 Mulliken charges: 1 1 C -0.055242 2 C 0.020951 3 C 0.948591 4 C -0.589879 5 C -0.422176 6 C -0.038430 7 C -0.237379 8 C 0.150431 9 H 0.124627 10 H 0.113774 11 H 0.115888 12 H 0.114309 13 H 0.128886 14 O -0.454907 15 C 0.471053 16 C -0.461385 17 C -0.232234 18 C -0.072305 19 C -0.283429 20 C 0.119541 21 H 0.111535 22 H 0.104353 23 H 0.104889 24 H 0.105109 25 H 0.104825 26 O -0.404580 27 H 0.293120 28 H 0.120066 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.064824 2 C 0.020951 3 C 0.948591 4 C -0.460993 5 C -0.307867 6 C 0.077459 7 C -0.123605 8 C 0.275058 14 O -0.454907 15 C 0.471053 16 C -0.356560 17 C -0.127126 18 C 0.032583 19 C -0.179077 20 C 0.231075 26 O -0.111460 APT charges: 1 1 C 0.549925 2 C 1.252909 3 C -0.407863 4 C 0.006668 5 C -0.110644 6 C 0.034087 7 C -0.104363 8 C 0.005729 9 H 0.087924 10 H 0.044016 11 H 0.050146 12 H 0.047350 13 H 0.066531 14 O -0.992676 15 C 0.020326 16 C -0.063846 17 C -0.040409 18 C -0.050054 19 C -0.035165 20 C -0.063407 21 H 0.069487 22 H 0.035970 23 H 0.041301 24 H 0.038815 25 H 0.044982 26 O -0.825212 27 H 0.343234 28 H -0.045759 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.504166 2 C 1.252909 3 C -0.407863 4 C 0.073199 5 C -0.063295 6 C 0.084233 7 C -0.060348 8 C 0.093653 14 O -0.992676 15 C 0.020326 16 C -0.018865 17 C -0.001594 18 C -0.008753 19 C 0.000805 20 C 0.006080 26 O -0.481978 Electronic spatial extent (au): = 4467.8993 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.1469 Y= -3.1994 Z= -0.4017 Tot= 5.2530 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.3331 YY= -91.8107 ZZ= -96.2210 XY= 3.1432 XZ= -3.7555 YZ= 5.7198 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 15.1218 YY= -5.3558 ZZ= -9.7660 XY= 3.1432 XZ= -3.7555 YZ= 5.7198 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -53.2703 YYY= -10.1009 ZZZ= 1.7561 XYY= -28.1078 XXY= 12.2789 XXZ= -7.4675 XZZ= 12.5164 YZZ= -1.7542 YYZ= 4.1459 XYZ= 15.8715 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4458.7458 YYYY= -562.7979 ZZZZ= -442.6108 XXXY= 73.9001 XXXZ= -35.0908 YYYX= 5.7493 YYYZ= 2.6113 ZZZX= -28.3232 ZZZY= 9.3183 XXYY= -917.0178 XXZZ= -965.3941 YYZZ= -171.6757 XXYZ= 39.0828 YYXZ= 2.0455 ZZXY= 4.6748 N-N= 9.901234370205D+02 E-N=-3.590973789273D+03 KE= 6.885115218717D+02 Exact polarizability: 303.768 19.559 208.839 -8.166 13.436 175.656 Approx polarizability: 329.519 27.349 259.521 -11.145 18.505 212.943 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 --- -7.8999 -0.0005 -0.0003 -0.0001 4.5621 6.3112 Low frequencies --- 22.4949 31.5131 47.9161 Diagonal vibrational polarizability: 59.8267811 236.5064995 106.1278660 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 -- 21.0192 30.5357 47.6355 Red. masses -- 6.3936 3.6727 5.4229 Frc consts -- 0.0017 0.0020 0.0073 IR Inten -- 2.6299 0.5509 5.2775 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.14 0.00 -0.00 0.03 -0.01 0.07 0.08 2 6 -0.01 0.06 0.17 0.00 -0.01 0.00 -0.00 -0.00 -0.09 3 6 0.00 0.01 0.04 0.00 -0.01 -0.00 0.00 -0.02 -0.05 4 6 0.04 -0.00 -0.04 -0.00 -0.00 0.14 0.02 -0.03 -0.19 5 6 0.04 -0.04 -0.16 -0.00 -0.00 0.14 0.03 -0.04 -0.16 6 6 0.01 -0.07 -0.22 0.00 0.00 -0.01 0.01 -0.05 0.04 7 6 -0.02 -0.05 -0.14 0.01 -0.00 -0.16 -0.01 -0.04 0.19 8 6 -0.03 -0.01 -0.01 0.01 -0.01 -0.15 -0.01 -0.02 0.14 9 1 -0.06 -0.00 0.05 0.01 -0.01 -0.27 -0.03 -0.02 0.25 10 1 -0.05 -0.07 -0.18 0.01 -0.00 -0.28 -0.02 -0.05 0.34 11 1 0.01 -0.10 -0.32 0.00 0.00 -0.02 0.01 -0.07 0.07 12 1 0.07 -0.05 -0.22 -0.01 0.00 0.26 0.04 -0.05 -0.28 13 1 0.06 0.01 0.01 -0.01 -0.01 0.25 0.04 -0.01 -0.32 14 8 -0.01 0.11 0.32 0.01 -0.03 -0.02 -0.01 -0.04 -0.21 15 6 -0.01 0.01 0.04 0.00 -0.00 0.02 -0.00 0.03 0.06 16 6 -0.10 -0.04 0.01 -0.06 0.16 -0.08 -0.07 0.08 -0.00 17 6 -0.11 -0.08 -0.09 -0.07 0.17 -0.10 -0.06 0.03 -0.03 18 6 -0.03 -0.07 -0.17 -0.01 0.02 -0.02 0.01 -0.08 -0.00 19 6 0.07 -0.02 -0.14 0.05 -0.14 0.08 0.08 -0.13 0.05 20 6 0.08 0.01 -0.03 0.06 -0.15 0.10 0.07 -0.07 0.08 21 1 0.15 0.05 -0.01 0.11 -0.28 0.18 0.13 -0.12 0.13 22 1 0.13 -0.02 -0.19 0.10 -0.26 0.15 0.14 -0.21 0.08 23 1 -0.04 -0.10 -0.25 -0.02 0.03 -0.04 0.02 -0.12 -0.02 24 1 -0.18 -0.12 -0.12 -0.12 0.29 -0.18 -0.12 0.07 -0.08 25 1 -0.17 -0.05 0.07 -0.11 0.27 -0.15 -0.13 0.16 -0.03 26 8 0.07 0.11 0.16 0.00 0.02 0.03 -0.05 0.28 0.09 27 1 0.11 0.02 0.22 -0.01 0.07 0.04 0.00 0.12 0.09 28 1 -0.04 0.03 0.20 0.00 -0.01 0.05 0.00 -0.01 0.21 4 5 6 A A A Frequencies -- 67.6552 130.2792 157.2878 Red. masses -- 5.2342 5.6238 4.9590 Frc consts -- 0.0141 0.0562 0.0723 IR Inten -- 0.2722 2.1450 18.7906 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.13 -0.12 0.05 0.03 0.01 0.04 -0.04 -0.01 2 6 -0.04 0.15 -0.02 -0.06 -0.04 0.07 -0.04 -0.11 -0.02 3 6 -0.03 0.06 -0.03 -0.07 -0.02 0.23 -0.05 -0.13 -0.15 4 6 0.05 0.02 0.04 -0.11 -0.01 0.16 -0.15 -0.09 -0.12 5 6 0.07 -0.07 0.09 -0.12 0.03 -0.08 -0.18 0.03 0.02 6 6 -0.01 -0.13 0.08 -0.09 0.04 -0.23 -0.10 0.10 0.12 7 6 -0.10 -0.10 -0.00 -0.06 0.03 -0.05 0.01 0.05 0.01 8 6 -0.11 -0.00 -0.05 -0.05 -0.00 0.17 0.03 -0.07 -0.12 9 1 -0.18 0.03 -0.10 -0.03 -0.01 0.24 0.11 -0.11 -0.16 10 1 -0.16 -0.15 -0.02 -0.03 0.05 -0.13 0.09 0.11 0.06 11 1 0.00 -0.21 0.12 -0.10 0.07 -0.46 -0.11 0.19 0.26 12 1 0.14 -0.10 0.15 -0.14 0.04 -0.18 -0.27 0.07 0.07 13 1 0.11 0.07 0.05 -0.13 -0.03 0.23 -0.22 -0.14 -0.16 14 8 -0.09 0.20 0.06 -0.13 -0.09 -0.17 -0.08 -0.02 0.19 15 6 -0.00 0.10 -0.09 0.04 0.10 -0.05 0.04 0.02 -0.07 16 6 0.03 0.04 -0.05 0.05 0.08 -0.04 0.08 0.04 -0.05 17 6 0.08 -0.12 0.05 0.08 -0.00 0.01 0.10 0.03 0.01 18 6 0.11 -0.22 0.12 0.11 -0.07 0.05 0.08 -0.01 0.05 19 6 0.07 -0.14 0.07 0.09 -0.02 0.02 0.04 -0.00 0.02 20 6 0.02 0.02 -0.04 0.06 0.07 -0.04 0.02 0.02 -0.04 21 1 0.00 0.06 -0.06 0.06 0.08 -0.05 -0.00 0.01 -0.05 22 1 0.09 -0.21 0.11 0.10 -0.06 0.04 0.01 -0.02 0.06 23 1 0.15 -0.36 0.21 0.14 -0.16 0.10 0.10 -0.04 0.11 24 1 0.10 -0.17 0.09 0.09 -0.03 0.03 0.13 0.03 0.03 25 1 0.01 0.10 -0.09 0.05 0.11 -0.06 0.11 0.05 -0.09 26 8 -0.00 0.05 -0.12 0.18 -0.06 0.02 0.11 0.17 0.04 27 1 -0.03 0.13 -0.13 0.21 -0.13 0.09 0.28 -0.33 0.09 28 1 -0.02 0.17 -0.17 0.07 0.03 -0.01 0.07 -0.13 0.14 7 8 9 A A A Frequencies -- 207.2697 229.3077 242.3197 Red. masses -- 4.0777 1.8330 2.0293 Frc consts -- 0.1032 0.0568 0.0702 IR Inten -- 3.4395 74.7571 87.0954 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 -0.08 0.02 0.01 -0.02 -0.01 -0.00 0.02 2 6 0.02 -0.01 -0.02 -0.01 0.00 -0.01 0.00 -0.03 0.01 3 6 0.02 0.01 0.10 -0.02 -0.03 -0.00 0.03 -0.04 -0.03 4 6 0.03 0.01 0.10 -0.05 -0.03 0.00 0.02 -0.04 -0.03 5 6 0.03 -0.01 0.00 -0.06 0.00 -0.01 0.01 -0.00 -0.02 6 6 0.03 -0.02 -0.09 -0.04 0.02 -0.01 0.04 0.02 0.02 7 6 0.02 -0.01 0.00 -0.02 0.00 0.01 0.06 0.01 0.01 8 6 0.01 0.01 0.11 -0.01 -0.02 0.01 0.06 -0.02 -0.02 9 1 0.01 0.01 0.15 0.00 -0.03 0.02 0.10 -0.03 -0.02 10 1 0.01 -0.02 -0.03 0.00 0.02 0.02 0.08 0.03 0.04 11 1 0.03 -0.02 -0.22 -0.05 0.03 -0.02 0.04 0.05 0.04 12 1 0.04 -0.01 -0.02 -0.08 0.01 -0.01 -0.02 0.01 -0.02 13 1 0.04 0.01 0.16 -0.06 -0.04 0.03 0.01 -0.04 -0.01 14 8 0.02 0.01 0.06 -0.06 0.03 0.02 0.01 -0.03 0.01 15 6 -0.02 -0.14 -0.13 0.06 -0.02 0.05 -0.05 0.07 -0.03 16 6 0.07 -0.08 -0.11 0.06 -0.04 0.06 -0.08 0.09 -0.04 17 6 0.07 0.03 0.00 0.04 0.00 -0.01 -0.06 0.00 0.00 18 6 -0.05 0.07 0.06 0.05 0.06 -0.06 -0.03 -0.09 0.06 19 6 -0.14 -0.02 0.05 0.08 0.01 -0.02 -0.04 0.00 0.01 20 6 -0.13 -0.13 -0.06 0.09 -0.04 0.04 -0.07 0.09 -0.04 21 1 -0.22 -0.20 -0.09 0.13 -0.05 0.06 -0.09 0.13 -0.07 22 1 -0.23 -0.01 0.10 0.09 0.02 -0.04 -0.03 -0.02 0.02 23 1 -0.05 0.16 0.12 0.02 0.12 -0.12 0.01 -0.20 0.12 24 1 0.16 0.09 0.02 0.01 0.01 -0.02 -0.05 -0.01 0.01 25 1 0.16 -0.10 -0.16 0.06 -0.07 0.08 -0.10 0.12 -0.06 26 8 0.04 0.24 -0.03 -0.07 -0.02 -0.04 0.08 -0.07 0.03 27 1 -0.04 0.55 0.08 -0.35 0.84 -0.06 -0.19 0.84 0.13 28 1 -0.12 -0.12 0.08 0.03 0.02 -0.05 0.00 -0.00 0.01 10 11 12 A A A Frequencies -- 259.2040 320.1481 405.2123 Red. masses -- 4.7055 6.5191 5.3480 Frc consts -- 0.1863 0.3937 0.5174 IR Inten -- 27.3428 6.4672 6.2153 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.07 -0.01 -0.14 0.02 0.06 0.03 -0.14 2 6 -0.02 0.05 0.03 0.05 -0.11 -0.00 0.07 -0.01 -0.14 3 6 -0.07 0.13 -0.07 -0.05 0.11 0.01 0.02 -0.03 -0.13 4 6 -0.02 0.12 -0.11 -0.05 0.10 0.02 -0.06 -0.02 0.01 5 6 -0.00 0.01 -0.04 -0.03 -0.00 0.01 -0.08 -0.00 0.13 6 6 -0.09 -0.06 0.09 -0.11 -0.07 -0.01 -0.09 -0.01 -0.13 7 6 -0.16 -0.02 0.01 -0.15 -0.05 0.01 -0.04 -0.03 0.01 8 6 -0.16 0.08 -0.10 -0.14 0.06 0.03 -0.02 -0.05 0.14 9 1 -0.26 0.12 -0.14 -0.25 0.10 0.05 -0.05 -0.04 0.34 10 1 -0.21 -0.07 0.05 -0.20 -0.08 0.00 -0.00 -0.00 0.03 11 1 -0.08 -0.13 0.22 -0.10 -0.12 -0.04 -0.10 0.01 -0.29 12 1 0.08 -0.02 -0.04 0.06 -0.04 0.02 -0.08 -0.01 0.31 13 1 0.04 0.16 -0.13 -0.01 0.13 0.03 -0.10 -0.05 0.04 14 8 0.07 -0.02 -0.07 0.34 -0.20 0.11 0.20 0.01 0.05 15 6 0.01 -0.08 -0.02 0.02 0.02 -0.01 0.00 0.12 0.06 16 6 0.05 -0.08 0.01 0.03 0.13 -0.06 -0.09 -0.02 0.11 17 6 0.04 0.01 0.02 0.06 0.05 -0.03 -0.13 -0.06 0.03 18 6 -0.01 0.08 -0.00 0.13 -0.09 0.03 -0.13 0.02 -0.04 19 6 -0.02 -0.01 0.03 0.07 0.04 -0.06 -0.00 -0.02 0.06 20 6 0.00 -0.10 0.02 0.03 0.12 -0.09 0.01 0.03 0.14 21 1 -0.02 -0.16 0.03 0.04 0.21 -0.13 0.04 -0.01 0.17 22 1 -0.06 0.00 0.04 0.05 0.06 -0.05 0.11 -0.08 0.02 23 1 -0.04 0.18 -0.03 0.18 -0.23 0.12 -0.16 0.05 -0.13 24 1 0.07 0.03 0.02 0.04 0.05 -0.05 -0.14 -0.12 0.05 25 1 0.09 -0.11 0.00 0.03 0.19 -0.12 -0.17 -0.08 0.23 26 8 0.29 -0.09 0.10 -0.20 0.04 0.01 0.18 0.05 -0.17 27 1 0.15 0.44 0.33 -0.26 0.17 -0.10 0.21 0.02 -0.04 28 1 -0.09 0.01 0.07 0.10 -0.21 0.10 0.16 0.01 -0.15 13 14 15 A A A Frequencies -- 413.0198 415.2928 458.3709 Red. masses -- 2.8922 2.8544 4.3248 Frc consts -- 0.2907 0.2900 0.5354 IR Inten -- 0.8048 0.6119 1.8182 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 -0.01 0.00 0.00 0.03 -0.05 -0.12 2 6 0.01 0.00 -0.02 0.00 0.00 -0.00 -0.05 -0.12 0.05 3 6 0.00 -0.01 -0.02 0.00 -0.00 -0.01 -0.04 0.04 0.26 4 6 -0.01 -0.00 0.21 -0.00 -0.00 0.01 0.03 0.03 -0.05 5 6 -0.01 -0.00 -0.18 -0.00 -0.00 -0.01 0.05 -0.00 -0.12 6 6 -0.01 -0.00 -0.02 -0.00 0.00 -0.01 0.05 -0.00 0.18 7 6 -0.00 -0.00 0.21 0.00 -0.00 0.01 -0.00 0.02 -0.12 8 6 -0.00 -0.01 -0.19 0.00 -0.00 -0.01 -0.01 0.06 -0.04 9 1 -0.00 -0.02 -0.43 0.00 -0.00 -0.01 -0.00 0.06 -0.26 10 1 0.00 0.00 0.46 0.00 0.00 0.03 -0.05 -0.01 -0.34 11 1 -0.01 0.00 -0.06 -0.00 0.00 -0.01 0.06 -0.03 0.36 12 1 -0.01 -0.01 -0.39 -0.00 -0.00 -0.01 0.06 -0.01 -0.32 13 1 -0.02 -0.01 0.50 -0.00 -0.00 0.03 0.09 0.08 -0.23 14 8 0.04 0.00 0.02 0.01 0.00 0.00 -0.03 -0.14 0.05 15 6 -0.00 0.02 0.01 -0.00 0.00 0.00 -0.01 0.13 -0.01 16 6 -0.01 -0.01 0.02 -0.06 0.17 -0.10 -0.03 0.00 0.06 17 6 -0.02 -0.00 0.00 0.05 -0.17 0.10 -0.04 -0.06 0.03 18 6 -0.02 0.01 -0.01 0.00 -0.00 -0.00 -0.06 0.04 -0.05 19 6 0.00 -0.01 0.01 -0.05 0.17 -0.10 0.02 -0.03 0.03 20 6 -0.00 0.01 0.02 0.05 -0.17 0.10 0.02 0.02 0.08 21 1 0.00 0.01 0.02 0.12 -0.38 0.23 0.07 -0.07 0.14 22 1 0.03 -0.03 0.02 -0.12 0.37 -0.22 0.10 -0.11 0.04 23 1 -0.03 0.01 -0.03 0.00 -0.01 0.00 -0.08 0.08 -0.11 24 1 -0.03 -0.01 -0.00 0.11 -0.38 0.23 -0.04 -0.16 0.07 25 1 -0.02 -0.03 0.05 -0.13 0.38 -0.23 -0.06 -0.07 0.15 26 8 0.02 0.01 -0.04 0.00 -0.00 -0.00 0.04 0.09 -0.15 27 1 0.05 -0.06 -0.02 -0.00 0.02 0.00 0.04 0.11 -0.10 28 1 0.03 0.00 -0.04 -0.01 0.00 0.00 0.18 -0.11 -0.09 16 17 18 A A A Frequencies -- 469.8059 509.5910 613.4607 Red. masses -- 5.3799 4.0991 5.0392 Frc consts -- 0.6996 0.6272 1.1173 IR Inten -- 4.0321 9.5460 63.0060 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.15 0.02 -0.11 0.12 0.05 0.26 -0.03 0.09 2 6 0.16 0.18 0.13 -0.06 0.02 0.07 0.12 -0.08 0.00 3 6 0.09 -0.09 0.21 -0.02 -0.03 -0.05 0.08 0.03 -0.03 4 6 -0.09 -0.09 -0.03 -0.00 -0.05 -0.00 0.03 0.10 -0.02 5 6 -0.14 0.00 -0.10 -0.00 -0.02 0.03 0.02 0.09 0.02 6 6 -0.15 0.01 0.14 0.03 0.01 -0.03 -0.09 -0.01 -0.03 7 6 0.00 -0.07 -0.09 0.03 0.01 0.02 -0.05 -0.03 0.02 8 6 0.03 -0.17 -0.02 0.03 -0.01 0.00 -0.03 -0.02 -0.02 9 1 0.01 -0.17 -0.18 0.06 -0.03 0.07 -0.12 0.01 0.01 10 1 0.12 0.02 -0.28 0.03 0.01 0.07 -0.01 0.01 0.08 11 1 -0.16 0.08 0.27 0.03 0.03 -0.05 -0.08 -0.07 -0.02 12 1 -0.16 0.01 -0.28 -0.04 -0.01 0.08 0.11 0.05 0.07 13 1 -0.22 -0.19 -0.18 -0.00 -0.05 0.03 -0.00 0.07 0.01 14 8 0.21 0.11 -0.08 0.11 -0.06 0.00 -0.12 0.01 0.00 15 6 0.03 -0.04 -0.02 -0.13 0.24 -0.19 0.17 0.11 -0.08 16 6 -0.01 -0.03 -0.06 0.03 -0.00 -0.03 0.04 -0.02 -0.16 17 6 -0.01 0.00 -0.02 0.09 -0.09 0.07 0.04 -0.12 -0.12 18 6 -0.04 -0.02 0.03 0.01 0.18 -0.10 -0.22 0.01 -0.01 19 6 -0.05 0.01 0.01 0.04 -0.13 0.04 -0.06 -0.01 0.10 20 6 -0.03 -0.01 -0.02 -0.01 -0.03 -0.07 -0.04 0.08 0.07 21 1 -0.10 0.00 -0.06 0.07 -0.25 0.07 -0.16 -0.14 0.10 22 1 -0.06 0.04 -0.00 0.06 -0.38 0.24 0.13 -0.19 0.11 23 1 -0.04 -0.02 0.05 -0.02 0.30 -0.14 -0.20 0.00 0.09 24 1 0.03 0.06 -0.03 0.17 -0.35 0.23 0.26 -0.22 0.04 25 1 -0.02 0.02 -0.08 0.16 -0.22 0.06 -0.06 -0.15 0.02 26 8 -0.03 0.00 -0.00 -0.07 -0.04 0.08 -0.09 -0.03 0.09 27 1 -0.04 -0.02 -0.11 -0.08 -0.02 0.04 -0.17 0.02 -0.28 28 1 -0.13 0.26 -0.10 -0.09 0.13 0.02 0.37 -0.08 0.14 19 20 21 A A A Frequencies -- 632.1767 635.3265 667.2784 Red. masses -- 6.4327 6.3923 4.8046 Frc consts -- 1.5147 1.5202 1.2604 IR Inten -- 1.7671 1.3419 13.4215 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.01 0.04 0.01 0.01 0.03 0.21 -0.01 2 6 0.02 -0.01 0.00 0.01 -0.03 0.01 -0.10 0.03 0.23 3 6 -0.01 0.14 0.00 0.01 -0.00 -0.01 -0.14 -0.02 -0.03 4 6 -0.26 0.19 -0.01 0.01 0.01 -0.00 -0.01 -0.12 -0.07 5 6 -0.22 -0.26 0.00 0.01 0.02 0.00 0.00 -0.11 0.05 6 6 0.01 -0.15 -0.00 -0.01 0.00 -0.01 0.14 0.02 -0.07 7 6 0.28 -0.20 0.00 -0.02 0.01 0.01 -0.02 0.10 0.05 8 6 0.20 0.24 -0.01 -0.01 -0.00 -0.01 -0.04 0.09 -0.06 9 1 0.04 0.31 -0.01 -0.02 -0.00 0.00 0.09 0.04 0.06 10 1 0.15 -0.31 0.02 -0.01 0.01 0.02 -0.14 0.02 0.26 11 1 -0.05 0.26 -0.00 -0.00 -0.02 -0.01 0.14 0.03 -0.01 12 1 -0.05 -0.33 0.02 0.02 0.02 0.02 -0.15 -0.05 0.27 13 1 -0.12 0.30 -0.01 0.01 0.01 0.00 0.08 -0.05 0.05 14 8 -0.03 0.02 -0.00 -0.02 -0.02 0.01 0.06 -0.13 -0.00 15 6 0.02 0.00 -0.01 0.03 -0.06 -0.13 0.12 0.01 -0.02 16 6 -0.01 -0.01 -0.02 -0.23 -0.17 -0.17 0.06 -0.11 -0.06 17 6 -0.01 -0.01 -0.00 -0.23 0.05 0.22 0.02 -0.00 -0.12 18 6 -0.02 0.00 0.01 -0.04 0.07 0.13 -0.09 -0.10 0.07 19 6 0.01 0.01 0.02 0.25 0.18 0.18 -0.03 0.08 0.04 20 6 0.01 0.01 0.00 0.22 -0.04 -0.20 0.03 -0.02 0.10 21 1 -0.01 -0.01 -0.00 0.05 -0.15 -0.25 -0.11 0.06 -0.01 22 1 0.02 -0.00 0.02 0.15 0.18 0.27 -0.00 0.30 -0.16 23 1 -0.02 -0.01 -0.00 -0.05 -0.15 -0.22 -0.12 0.02 0.04 24 1 0.02 -0.01 0.01 -0.04 0.12 0.30 0.07 0.28 -0.22 25 1 -0.01 -0.02 -0.01 -0.12 -0.19 -0.23 -0.07 0.03 -0.08 26 8 -0.01 -0.01 0.01 -0.02 -0.00 -0.02 -0.02 0.03 -0.06 27 1 -0.01 0.00 -0.03 -0.03 -0.00 -0.08 -0.02 -0.01 -0.18 28 1 0.01 0.01 0.01 0.03 0.00 0.01 0.01 0.29 -0.15 22 23 24 A A A Frequencies -- 701.9761 708.0778 712.5468 Red. masses -- 3.3580 1.8545 1.6483 Frc consts -- 0.9749 0.5478 0.4931 IR Inten -- 9.4647 99.2449 76.8980 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.02 -0.02 0.02 -0.02 0.00 -0.00 -0.00 2 6 0.03 -0.02 0.14 0.01 -0.02 0.13 0.00 -0.00 -0.00 3 6 0.08 0.01 0.12 0.07 0.01 -0.06 -0.01 -0.00 0.00 4 6 0.02 0.08 -0.15 0.02 0.08 -0.00 -0.00 -0.01 0.00 5 6 0.01 0.08 0.18 0.02 0.07 -0.07 -0.00 -0.01 0.00 6 6 -0.09 -0.01 -0.13 -0.07 -0.01 -0.01 0.01 0.00 0.00 7 6 0.03 -0.07 0.17 0.02 -0.06 -0.07 -0.00 0.01 0.00 8 6 0.03 -0.06 -0.14 0.03 -0.05 -0.00 -0.00 0.01 0.00 9 1 -0.04 -0.04 -0.45 -0.05 -0.01 0.43 0.00 0.00 -0.00 10 1 0.11 -0.00 0.09 0.09 -0.01 0.37 -0.01 0.00 -0.00 11 1 -0.09 -0.02 -0.54 -0.07 -0.02 0.49 0.01 0.00 -0.00 12 1 0.12 0.04 0.10 0.11 0.04 0.37 -0.01 -0.00 -0.00 13 1 -0.03 0.05 -0.46 -0.04 0.04 0.41 0.00 -0.00 -0.00 14 8 -0.05 -0.05 -0.01 -0.04 -0.06 -0.01 0.00 -0.00 0.00 15 6 -0.04 -0.01 0.01 -0.02 -0.00 0.00 0.03 -0.07 0.04 16 6 -0.01 0.02 0.04 -0.00 0.00 0.03 -0.02 0.05 -0.03 17 6 -0.01 0.01 0.04 -0.01 0.01 0.02 0.04 -0.12 0.06 18 6 0.04 0.00 -0.01 0.03 -0.00 -0.00 -0.02 0.05 -0.03 19 6 -0.01 -0.02 -0.03 -0.01 -0.01 -0.02 0.04 -0.11 0.07 20 6 -0.01 -0.02 -0.02 -0.00 -0.02 -0.01 -0.02 0.06 -0.03 21 1 0.02 0.03 -0.02 0.01 0.03 -0.02 -0.13 0.41 -0.23 22 1 -0.05 0.01 -0.02 -0.05 0.04 -0.03 -0.04 0.16 -0.10 23 1 0.03 0.03 -0.03 0.01 0.05 -0.03 -0.17 0.50 -0.30 24 1 -0.07 0.02 0.00 -0.05 0.05 -0.02 -0.05 0.16 -0.10 25 1 0.01 0.04 0.01 -0.00 0.04 -0.01 -0.14 0.42 -0.25 26 8 0.01 0.03 -0.06 0.00 0.02 -0.05 0.00 0.00 -0.00 27 1 0.01 0.04 -0.02 0.02 0.00 -0.02 0.00 0.00 0.00 28 1 -0.07 0.05 -0.07 -0.05 0.07 -0.08 -0.01 -0.00 0.00 25 26 27 A A A Frequencies -- 755.0359 796.5426 822.8283 Red. masses -- 2.2133 2.3288 4.0584 Frc consts -- 0.7434 0.8706 1.6189 IR Inten -- 98.4980 9.0062 40.1600 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.10 0.01 0.04 -0.06 0.00 0.26 0.06 0.08 2 6 -0.03 -0.06 -0.05 0.03 -0.00 -0.13 0.13 -0.03 0.09 3 6 0.04 0.01 -0.08 -0.01 0.00 0.17 -0.00 -0.01 -0.10 4 6 0.01 0.07 0.06 -0.01 -0.03 -0.07 -0.02 -0.04 0.03 5 6 0.02 0.07 -0.01 -0.02 -0.03 -0.01 -0.03 -0.07 0.01 6 6 -0.06 -0.01 0.07 0.02 0.00 -0.09 0.05 -0.00 0.04 7 6 0.03 -0.05 -0.01 -0.02 0.03 0.00 -0.07 0.07 -0.00 8 6 0.03 -0.04 0.06 -0.01 0.01 -0.05 -0.04 0.08 0.01 9 1 -0.02 -0.02 -0.07 0.00 0.01 -0.04 -0.03 0.08 0.07 10 1 0.09 -0.01 -0.33 -0.04 0.01 0.37 -0.16 -0.00 -0.13 11 1 -0.06 -0.02 -0.24 0.02 0.01 0.36 0.05 -0.02 -0.18 12 1 0.11 0.03 -0.36 -0.06 -0.01 0.45 -0.10 -0.05 -0.22 13 1 -0.01 0.05 -0.12 0.01 -0.03 0.07 0.04 -0.01 -0.02 14 8 -0.01 -0.05 0.03 0.02 0.07 0.00 -0.04 -0.01 -0.01 15 6 -0.03 0.12 -0.07 -0.04 0.13 -0.08 -0.01 0.02 -0.01 16 6 0.03 -0.08 0.02 0.00 -0.04 0.04 -0.05 0.04 0.09 17 6 0.01 0.01 -0.02 -0.02 0.01 0.02 -0.08 0.06 0.15 18 6 0.02 -0.09 0.06 0.04 -0.06 0.04 0.11 0.01 0.00 19 6 -0.01 0.02 -0.00 -0.01 -0.01 -0.02 -0.11 -0.12 -0.12 20 6 0.02 -0.07 0.04 0.01 -0.05 0.01 -0.06 -0.10 -0.12 21 1 -0.03 0.05 -0.04 0.01 -0.05 0.00 -0.03 -0.08 -0.12 22 1 -0.12 0.38 -0.22 -0.13 0.27 -0.16 -0.35 -0.01 -0.04 23 1 -0.10 0.28 -0.15 -0.07 0.28 -0.17 0.08 0.13 -0.04 24 1 -0.09 0.39 -0.24 -0.13 0.28 -0.16 -0.25 0.02 0.07 25 1 -0.02 0.05 -0.06 0.01 -0.02 0.02 0.02 -0.00 0.08 26 8 -0.01 -0.02 0.03 -0.01 -0.02 0.06 -0.00 0.01 -0.04 27 1 -0.02 -0.00 0.00 -0.03 -0.00 -0.01 -0.07 0.01 -0.45 28 1 0.03 0.08 0.01 0.15 -0.14 0.11 0.34 0.08 0.01 28 29 30 A A A Frequencies -- 858.6956 860.3701 872.5839 Red. masses -- 1.2528 1.2546 3.5108 Frc consts -- 0.5443 0.5472 1.5750 IR Inten -- 0.0610 3.6249 7.8431 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.00 -0.01 -0.01 -0.00 0.03 0.30 0.03 2 6 0.01 0.00 0.01 -0.00 0.00 -0.00 -0.06 -0.11 -0.22 3 6 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 0.11 4 6 -0.00 -0.00 0.00 0.00 -0.01 0.08 0.01 0.04 0.01 5 6 -0.00 -0.00 0.00 -0.00 -0.00 0.07 0.02 0.04 -0.02 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.05 7 6 -0.00 0.00 -0.00 -0.00 0.00 -0.07 0.01 -0.02 -0.01 8 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.08 0.01 -0.01 0.00 9 1 -0.00 0.00 0.03 -0.01 0.01 0.48 0.01 -0.01 -0.13 10 1 -0.00 0.00 0.02 0.00 0.01 0.52 0.04 -0.00 0.20 11 1 0.00 0.00 -0.01 -0.00 0.01 0.04 -0.02 -0.03 0.30 12 1 -0.00 -0.00 -0.03 -0.01 -0.00 -0.45 0.08 0.02 0.18 13 1 -0.00 -0.00 -0.02 0.01 0.00 -0.52 0.03 0.06 -0.18 14 8 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.07 0.08 15 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.05 -0.08 0.06 16 6 0.02 -0.06 0.04 -0.00 0.00 -0.00 -0.00 -0.02 0.02 17 6 0.02 -0.06 0.04 0.00 0.00 -0.01 -0.01 0.02 0.02 18 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.08 -0.03 19 6 -0.02 0.06 -0.04 0.01 0.00 0.01 -0.05 -0.02 -0.04 20 6 -0.02 0.06 -0.04 0.00 0.00 0.01 -0.01 -0.05 -0.04 21 1 0.13 -0.41 0.24 -0.00 0.02 -0.00 -0.09 0.16 -0.17 22 1 0.13 -0.41 0.24 0.00 0.03 -0.02 -0.06 -0.22 0.12 23 1 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.13 -0.32 0.26 24 1 -0.13 0.40 -0.24 0.01 -0.01 0.01 0.03 -0.14 0.11 25 1 -0.14 0.41 -0.25 0.01 -0.03 0.02 -0.09 0.26 -0.16 26 8 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.04 0.03 27 1 -0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.02 -0.02 -0.12 28 1 0.00 -0.01 0.01 -0.01 -0.02 0.01 0.10 0.28 0.01 31 32 33 A A A Frequencies -- 941.6892 957.7463 988.7587 Red. masses -- 1.5443 1.5077 1.3814 Frc consts -- 0.8069 0.8148 0.7957 IR Inten -- 2.4342 1.6904 0.1083 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.03 -0.00 0.05 -0.01 0.00 -0.01 -0.00 2 6 0.02 0.01 0.03 -0.01 -0.02 -0.06 -0.01 0.01 0.00 3 6 0.01 0.00 0.00 -0.00 -0.00 0.08 -0.01 0.00 -0.00 4 6 -0.00 -0.01 -0.03 -0.00 0.00 -0.11 -0.00 0.00 0.00 5 6 -0.01 -0.01 0.01 0.00 0.01 0.03 0.00 0.00 -0.00 6 6 0.00 0.00 0.03 0.00 0.00 0.09 0.00 0.00 -0.00 7 6 -0.01 0.01 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 8 6 -0.00 0.00 -0.03 -0.00 -0.00 -0.09 -0.00 -0.00 -0.00 9 1 -0.01 0.01 0.15 -0.03 0.02 0.49 0.00 -0.00 0.00 10 1 -0.01 0.00 -0.02 0.00 -0.00 0.04 0.01 -0.00 -0.00 11 1 0.00 0.01 -0.17 0.01 -0.01 -0.53 -0.00 0.01 0.00 12 1 -0.02 -0.01 -0.06 0.00 0.01 -0.14 0.00 0.00 0.00 13 1 -0.01 -0.02 0.17 -0.01 -0.01 0.60 0.00 0.00 -0.00 14 8 -0.00 0.02 -0.01 0.00 -0.00 0.01 0.00 0.00 -0.00 15 6 -0.02 0.07 -0.05 0.01 -0.03 0.02 0.00 0.00 -0.00 16 6 0.03 -0.08 0.06 -0.01 0.02 -0.01 -0.02 0.07 -0.04 17 6 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.03 -0.08 0.05 18 6 -0.03 0.07 -0.05 0.01 -0.02 0.01 -0.00 0.01 -0.01 19 6 0.01 0.00 0.00 -0.01 -0.00 -0.01 -0.02 0.07 -0.04 20 6 0.03 -0.08 0.05 -0.01 0.02 -0.02 0.02 -0.08 0.05 21 1 -0.13 0.43 -0.25 0.03 -0.10 0.05 -0.12 0.41 -0.24 22 1 0.00 0.03 -0.02 -0.00 -0.03 0.01 0.12 -0.37 0.22 23 1 0.14 -0.45 0.25 -0.03 0.11 -0.05 0.03 -0.08 0.05 24 1 0.01 -0.06 0.04 -0.00 0.00 0.00 -0.15 0.45 -0.27 25 1 -0.15 0.46 -0.27 0.03 -0.11 0.06 0.13 -0.38 0.23 26 8 -0.01 0.00 0.03 -0.00 -0.01 0.02 0.00 0.00 0.00 27 1 -0.01 0.00 0.02 0.01 -0.02 0.04 -0.00 0.00 -0.01 28 1 0.05 -0.09 0.01 0.01 0.05 -0.01 0.01 -0.01 0.00 34 35 36 A A A Frequencies -- 997.5255 997.9972 1008.8093 Red. masses -- 1.5125 3.7648 1.3272 Frc consts -- 0.8867 2.2093 0.7958 IR Inten -- 16.1967 39.8969 2.3344 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.00 -0.13 0.08 0.01 0.01 -0.01 -0.03 2 6 -0.07 0.03 -0.00 0.26 -0.14 -0.02 -0.00 0.00 0.01 3 6 -0.04 0.00 0.01 0.18 -0.01 0.01 -0.00 0.00 -0.00 4 6 0.00 -0.00 0.08 0.02 -0.03 0.05 0.00 -0.00 0.00 5 6 0.01 0.03 -0.10 -0.04 -0.11 -0.06 -0.00 0.00 0.00 6 6 0.00 0.01 0.03 -0.03 -0.03 0.01 -0.00 0.00 -0.00 7 6 0.03 -0.03 0.08 -0.12 0.13 0.05 0.00 -0.00 0.00 8 6 -0.01 -0.02 -0.10 0.01 0.11 -0.06 0.00 0.00 0.00 9 1 -0.04 -0.00 0.52 -0.02 0.15 0.29 -0.00 0.00 -0.00 10 1 0.06 -0.02 -0.44 -0.23 0.06 -0.28 0.00 -0.00 -0.01 11 1 0.00 0.04 -0.15 -0.03 -0.14 -0.04 -0.00 0.00 0.02 12 1 -0.01 0.04 0.53 -0.04 -0.12 0.30 -0.00 0.00 -0.01 13 1 0.03 0.02 -0.41 -0.05 -0.09 -0.25 0.00 -0.00 -0.01 14 8 0.02 0.00 -0.00 -0.07 -0.01 0.02 0.00 0.00 -0.00 15 6 0.01 -0.00 0.00 -0.07 0.00 -0.01 0.00 0.00 -0.00 16 6 0.01 0.01 0.01 -0.03 -0.03 -0.04 0.02 -0.02 0.02 17 6 -0.01 0.00 0.01 0.03 -0.02 -0.05 -0.03 0.07 -0.03 18 6 -0.01 -0.00 0.00 0.05 0.00 -0.01 0.01 -0.09 0.05 19 6 -0.01 -0.01 -0.01 0.03 0.05 0.03 -0.02 0.07 -0.05 20 6 0.00 -0.00 -0.02 -0.02 0.02 0.07 0.02 -0.04 0.02 21 1 0.00 -0.03 -0.01 -0.02 0.10 0.04 -0.07 0.25 -0.15 22 1 -0.02 0.01 -0.01 0.08 -0.02 0.06 0.15 -0.45 0.26 23 1 -0.01 -0.00 0.00 0.05 0.03 -0.03 -0.17 0.47 -0.29 24 1 -0.01 -0.00 0.01 0.04 -0.00 -0.05 0.11 -0.37 0.24 25 1 0.00 0.01 0.01 -0.01 -0.05 -0.04 -0.04 0.18 -0.10 26 8 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.00 -0.00 0.02 27 1 -0.02 0.01 -0.08 0.05 -0.02 0.23 -0.01 0.00 -0.00 28 1 0.09 -0.06 0.04 -0.40 0.21 -0.11 0.01 -0.01 -0.02 37 38 39 A A A Frequencies -- 1017.5977 1019.4624 1020.2606 Red. masses -- 6.1246 1.5182 4.1625 Frc consts -- 3.7366 0.9297 2.5529 IR Inten -- 7.2736 2.4974 5.6890 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.06 -0.01 0.01 -0.04 0.05 -0.01 -0.01 2 6 0.06 -0.02 -0.01 0.02 -0.01 -0.00 -0.07 0.03 -0.00 3 6 0.01 -0.00 0.00 0.01 -0.00 0.00 -0.04 0.00 0.00 4 6 -0.23 0.29 0.00 -0.02 0.03 -0.03 0.06 -0.08 -0.02 5 6 -0.01 -0.05 -0.01 -0.00 -0.01 0.07 0.01 0.05 0.05 6 6 0.36 0.05 0.01 0.04 0.00 -0.10 -0.08 -0.00 -0.07 7 6 -0.04 0.04 -0.01 -0.01 0.01 0.09 0.04 -0.05 0.06 8 6 -0.13 -0.34 0.00 -0.01 -0.03 -0.05 0.03 0.07 -0.03 9 1 -0.09 -0.37 0.02 -0.04 -0.01 0.29 -0.01 0.09 0.18 10 1 -0.04 0.02 0.04 -0.02 -0.01 -0.53 0.05 -0.05 -0.33 11 1 0.37 0.05 -0.07 0.04 0.01 0.58 -0.08 0.03 0.37 12 1 -0.01 -0.04 0.07 -0.01 -0.00 -0.43 -0.01 0.06 -0.29 13 1 -0.16 0.36 -0.06 -0.04 0.02 0.18 0.04 -0.09 0.15 14 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 0.00 -0.00 15 6 -0.01 0.01 -0.00 0.01 -0.01 -0.00 0.02 -0.00 0.00 16 6 -0.07 -0.08 -0.08 0.03 0.04 0.04 -0.15 -0.16 -0.17 17 6 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.02 0.01 0.02 18 6 0.13 0.03 -0.02 -0.06 -0.01 0.01 0.28 0.06 -0.05 19 6 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.02 -0.01 -0.02 20 6 -0.06 0.04 0.11 0.03 -0.01 -0.05 -0.13 0.09 0.22 21 1 -0.07 0.09 0.08 0.04 -0.04 -0.03 -0.14 0.10 0.22 22 1 -0.01 -0.03 0.05 0.01 0.02 -0.03 -0.05 -0.03 0.03 23 1 0.13 0.07 -0.02 -0.06 -0.04 0.01 0.28 0.09 -0.07 24 1 0.01 -0.04 0.00 -0.01 0.03 -0.00 -0.04 -0.04 0.02 25 1 -0.10 -0.04 -0.10 0.05 0.01 0.05 -0.17 -0.14 -0.19 26 8 0.01 -0.00 -0.04 -0.00 -0.00 0.03 0.00 0.00 0.01 27 1 0.01 0.01 -0.01 -0.00 -0.01 0.04 -0.01 -0.00 -0.10 28 1 -0.07 0.03 0.05 -0.03 0.02 -0.05 0.11 -0.05 0.05 40 41 42 A A A Frequencies -- 1027.1576 1048.1890 1049.7057 Red. masses -- 5.3345 2.0917 2.1832 Frc consts -- 3.3160 1.3541 1.4173 IR Inten -- 108.2026 4.6713 8.7813 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.44 -0.00 0.01 -0.02 0.04 0.01 -0.08 2 6 -0.03 0.01 -0.06 0.05 -0.02 0.00 -0.02 0.01 0.01 3 6 -0.02 0.01 0.04 0.02 -0.00 -0.00 -0.01 0.00 -0.01 4 6 0.03 -0.03 -0.03 -0.04 -0.07 0.01 0.01 0.03 0.00 5 6 0.00 0.02 0.03 -0.01 0.16 -0.01 0.00 -0.05 0.00 6 6 -0.03 0.00 -0.03 0.13 0.02 0.00 -0.04 -0.01 -0.00 7 6 0.03 -0.03 0.03 0.03 -0.16 -0.01 -0.01 0.05 0.00 8 6 0.00 0.01 -0.03 -0.05 0.07 0.01 0.01 -0.03 0.00 9 1 -0.02 0.03 0.15 -0.39 0.21 -0.07 0.12 -0.07 0.01 10 1 0.04 -0.01 -0.16 -0.27 -0.40 0.05 0.09 0.12 -0.01 11 1 -0.03 0.04 0.15 0.15 0.01 -0.01 -0.04 -0.00 0.00 12 1 -0.02 0.03 -0.17 -0.34 0.31 0.02 0.11 -0.09 -0.00 13 1 0.05 -0.02 0.20 -0.30 -0.27 -0.03 0.09 0.09 -0.00 14 8 0.01 0.03 0.00 -0.01 -0.00 0.00 0.00 -0.01 -0.00 15 6 -0.09 0.04 0.03 -0.01 -0.00 -0.01 -0.00 -0.01 0.00 16 6 -0.02 -0.02 0.03 -0.00 0.02 0.03 -0.02 0.05 0.08 17 6 0.07 -0.05 -0.15 0.00 -0.03 -0.04 0.00 -0.08 -0.14 18 6 -0.00 0.01 0.04 0.02 0.00 -0.01 0.11 0.02 -0.03 19 6 0.01 0.06 0.06 0.01 0.03 0.05 0.03 0.10 0.14 20 6 0.03 -0.07 -0.07 -0.01 -0.02 -0.02 -0.05 -0.05 -0.06 21 1 -0.02 0.09 -0.17 -0.10 -0.06 -0.05 -0.36 -0.22 -0.16 22 1 -0.10 -0.03 0.22 -0.06 0.04 0.10 -0.24 0.12 0.35 23 1 -0.01 0.17 0.16 0.03 -0.01 -0.03 0.12 0.00 -0.08 24 1 0.13 -0.11 -0.10 -0.10 -0.08 -0.08 -0.34 -0.26 -0.25 25 1 -0.22 0.12 0.04 -0.06 0.02 0.08 -0.25 0.05 0.26 26 8 0.03 0.01 -0.29 0.00 0.00 0.02 -0.00 -0.00 0.05 27 1 0.07 0.02 -0.11 -0.00 -0.00 -0.01 -0.02 -0.00 -0.05 28 1 0.12 -0.10 0.44 -0.09 0.05 -0.04 0.08 -0.01 -0.06 43 44 45 A A A Frequencies -- 1103.2598 1107.3789 1178.4090 Red. masses -- 1.6424 1.6088 1.1395 Frc consts -- 1.1779 1.1624 0.9323 IR Inten -- 8.9105 5.9077 3.2644 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.07 0.01 -0.02 -0.00 -0.01 -0.00 0.00 2 6 0.01 0.00 0.01 -0.01 0.02 0.01 0.00 -0.00 0.00 3 6 0.02 0.01 -0.01 -0.04 -0.06 0.01 -0.00 -0.00 -0.00 4 6 0.02 -0.01 0.00 -0.11 0.03 0.00 0.00 0.00 0.00 5 6 -0.01 -0.02 -0.00 0.06 0.09 -0.00 -0.00 0.00 -0.00 6 6 0.00 0.01 -0.00 0.01 -0.09 0.00 0.00 0.00 -0.00 7 6 0.00 -0.00 -0.00 -0.05 0.03 0.00 -0.00 -0.00 0.00 8 6 -0.02 -0.01 0.00 0.10 0.05 -0.01 0.00 -0.00 -0.00 9 1 -0.10 0.03 -0.02 0.55 -0.13 0.05 0.02 -0.01 0.00 10 1 0.02 0.01 0.00 -0.23 -0.11 -0.01 -0.02 -0.02 0.00 11 1 -0.01 0.09 -0.00 0.07 -0.55 0.00 -0.00 0.00 -0.00 12 1 -0.06 0.00 0.00 0.26 0.01 0.01 -0.01 0.01 0.00 13 1 0.05 0.02 -0.02 -0.36 -0.15 -0.02 0.01 0.01 -0.01 14 8 -0.00 -0.00 -0.00 0.01 0.02 -0.01 -0.00 0.00 -0.00 15 6 0.00 0.02 0.05 0.00 0.01 0.00 0.02 0.01 0.00 16 6 -0.11 -0.04 -0.01 -0.02 -0.01 0.00 0.01 -0.00 -0.01 17 6 0.05 -0.02 -0.06 0.01 -0.00 -0.01 -0.05 -0.02 -0.01 18 6 0.01 0.05 0.07 0.00 0.01 0.01 0.01 0.04 0.06 19 6 -0.06 -0.04 -0.03 -0.01 -0.01 -0.01 0.04 -0.01 -0.04 20 6 0.10 0.00 -0.06 0.02 -0.00 -0.01 -0.01 -0.01 -0.01 21 1 0.44 0.15 0.06 0.08 0.03 0.01 -0.20 -0.10 -0.07 22 1 -0.27 -0.02 0.11 -0.05 -0.00 0.02 0.39 -0.04 -0.28 23 1 0.03 0.29 0.46 0.01 0.05 0.08 0.03 0.34 0.56 24 1 0.23 0.07 -0.01 0.03 0.01 -0.00 -0.41 -0.21 -0.12 25 1 -0.42 -0.02 0.21 -0.08 0.01 0.04 0.11 -0.01 -0.08 26 8 -0.01 0.00 0.03 0.00 0.00 0.00 -0.01 -0.00 -0.01 27 1 0.01 -0.00 0.11 -0.01 0.01 -0.04 0.02 -0.00 0.12 28 1 0.08 -0.01 -0.11 -0.04 -0.01 0.01 0.03 0.01 -0.03 46 47 48 A A A Frequencies -- 1184.0391 1190.5027 1199.0330 Red. masses -- 1.1383 1.4284 1.1539 Frc consts -- 0.9403 1.1928 0.9774 IR Inten -- 9.9095 118.6238 19.3784 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.04 -0.01 0.03 0.00 -0.00 0.01 2 6 0.02 -0.01 -0.00 0.03 -0.01 0.00 0.02 -0.01 -0.00 3 6 -0.02 0.00 0.00 -0.03 -0.00 -0.00 -0.03 -0.00 0.00 4 6 0.01 -0.00 0.00 0.02 0.01 0.00 0.02 0.01 0.00 5 6 0.04 -0.01 -0.00 -0.02 0.02 -0.00 -0.02 0.01 -0.00 6 6 -0.01 0.07 -0.00 -0.00 -0.02 -0.00 -0.00 -0.01 0.00 7 6 -0.04 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 8 6 0.02 -0.01 -0.00 0.01 -0.00 -0.00 0.01 -0.01 -0.00 9 1 0.28 -0.11 0.02 0.15 -0.06 0.01 0.16 -0.07 0.01 10 1 -0.44 -0.36 0.00 -0.03 -0.04 -0.00 -0.06 -0.06 -0.00 11 1 -0.10 0.65 -0.01 0.02 -0.16 0.00 0.00 -0.05 0.00 12 1 0.33 -0.13 0.00 -0.27 0.12 0.00 -0.19 0.09 -0.00 13 1 -0.01 -0.02 -0.00 0.22 0.16 -0.03 0.19 0.14 0.00 14 8 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 15 6 0.02 0.01 -0.00 0.14 0.05 -0.00 -0.01 -0.00 0.00 16 6 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.05 -0.00 -0.03 17 6 -0.00 0.00 0.00 -0.02 0.01 0.04 -0.04 -0.02 -0.02 18 6 0.00 -0.00 -0.00 0.02 -0.00 -0.01 -0.01 -0.00 0.00 19 6 -0.01 -0.00 -0.00 -0.03 -0.03 -0.03 -0.03 0.01 0.03 20 6 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.04 0.02 0.01 21 1 -0.02 -0.01 -0.01 -0.26 -0.14 -0.11 0.40 0.20 0.13 22 1 -0.03 -0.00 0.02 -0.13 -0.02 0.04 -0.34 0.04 0.25 23 1 0.00 -0.01 -0.02 0.01 -0.07 -0.13 -0.01 -0.00 0.00 24 1 0.00 0.00 0.01 0.06 0.06 0.06 -0.39 -0.20 -0.13 25 1 -0.02 0.00 0.01 -0.18 0.02 0.13 0.39 -0.03 -0.28 26 8 -0.01 -0.00 -0.00 -0.04 -0.00 -0.04 -0.00 0.00 -0.00 27 1 0.01 -0.00 0.10 0.09 -0.01 0.70 0.01 -0.00 0.06 28 1 -0.01 0.02 -0.03 0.12 0.05 -0.16 0.01 0.03 -0.06 49 50 51 A A A Frequencies -- 1203.6265 1226.2209 1241.0163 Red. masses -- 1.3766 2.9924 1.4780 Frc consts -- 1.1750 2.6510 1.3411 IR Inten -- 42.2860 224.5508 14.5803 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.02 -0.03 0.02 -0.02 0.05 0.01 -0.01 2 6 -0.03 0.00 -0.00 -0.21 0.06 0.01 -0.01 0.01 0.01 3 6 0.04 0.00 0.00 0.30 0.06 -0.00 0.01 -0.01 -0.00 4 6 -0.05 -0.03 0.00 0.03 0.02 -0.00 -0.03 -0.01 0.00 5 6 0.05 -0.02 -0.00 -0.08 -0.06 0.00 0.01 0.00 -0.00 6 6 0.01 0.01 -0.00 0.02 -0.00 0.00 0.01 0.00 -0.00 7 6 0.01 0.03 -0.00 -0.10 0.04 -0.00 0.00 0.01 -0.00 8 6 -0.03 0.01 0.00 0.07 -0.02 0.00 -0.00 0.01 0.00 9 1 -0.38 0.16 -0.02 0.06 -0.01 -0.02 -0.12 0.06 -0.01 10 1 0.21 0.18 0.00 -0.44 -0.22 0.01 0.02 0.03 0.00 11 1 -0.00 0.06 -0.00 0.03 -0.08 -0.00 0.01 -0.01 -0.00 12 1 0.46 -0.19 0.01 -0.41 0.07 -0.00 0.17 -0.06 0.01 13 1 -0.39 -0.28 -0.02 -0.17 -0.14 0.01 -0.09 -0.05 -0.03 14 8 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.01 -0.00 15 6 0.11 0.03 -0.02 0.05 -0.00 0.03 -0.12 0.01 0.11 16 6 0.03 0.00 -0.02 0.02 -0.00 -0.02 0.00 -0.02 -0.03 17 6 -0.04 -0.00 0.02 -0.02 -0.00 0.01 0.01 -0.02 -0.04 18 6 0.01 0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 0.02 19 6 -0.05 -0.02 -0.00 -0.01 -0.01 -0.01 0.05 0.02 0.00 20 6 0.03 0.01 0.00 0.00 0.00 -0.01 -0.05 -0.03 -0.03 21 1 0.05 0.02 0.01 -0.03 -0.04 -0.01 -0.00 -0.01 -0.01 22 1 -0.26 -0.00 0.15 -0.11 -0.00 0.06 0.04 0.02 0.02 23 1 0.01 -0.01 -0.02 0.00 -0.02 -0.04 -0.01 -0.05 -0.09 24 1 -0.25 -0.11 -0.04 -0.06 -0.02 -0.00 0.20 0.07 0.02 25 1 0.06 0.00 -0.03 0.05 -0.02 -0.03 0.26 -0.05 -0.23 26 8 -0.01 -0.00 -0.02 0.01 -0.01 -0.01 -0.02 0.01 -0.00 27 1 0.03 0.00 0.23 -0.01 0.01 -0.08 0.05 0.00 0.41 28 1 -0.06 -0.00 0.02 0.39 -0.26 0.30 0.65 0.04 -0.34 52 53 54 A A A Frequencies -- 1323.9542 1329.0941 1332.8904 Red. masses -- 1.6901 3.6466 3.8162 Frc consts -- 1.7455 3.7953 3.9946 IR Inten -- 14.9141 34.1070 9.9951 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.07 -0.07 -0.08 0.06 -0.07 -0.03 -0.06 0.01 2 6 0.06 -0.01 0.05 0.12 -0.04 0.03 -0.02 0.01 -0.02 3 6 -0.03 -0.13 -0.00 -0.08 0.24 -0.01 0.01 -0.07 0.01 4 6 0.01 0.03 0.00 -0.11 -0.11 0.00 0.08 0.05 -0.00 5 6 -0.05 0.05 0.00 0.15 -0.06 0.00 -0.07 0.02 -0.00 6 6 0.01 -0.04 0.00 -0.02 0.13 -0.00 0.01 -0.07 0.00 7 6 0.06 0.04 -0.00 -0.11 -0.12 0.00 0.05 0.04 -0.00 8 6 -0.05 0.03 0.00 0.11 -0.06 0.00 -0.07 0.02 -0.00 9 1 -0.11 0.06 -0.01 0.16 -0.08 0.00 0.10 -0.05 0.01 10 1 -0.10 -0.08 0.00 0.32 0.21 -0.01 -0.04 -0.04 -0.00 11 1 -0.00 0.04 -0.00 0.02 -0.14 -0.00 -0.02 0.14 -0.00 12 1 0.23 -0.06 -0.00 -0.24 0.09 0.00 0.01 -0.01 -0.00 13 1 0.16 0.14 0.00 -0.05 -0.07 0.00 -0.08 -0.06 0.01 14 8 0.01 0.03 -0.02 -0.03 -0.00 -0.00 0.01 -0.00 0.00 15 6 0.01 -0.00 0.02 0.02 0.04 0.09 0.05 0.13 0.17 16 6 0.01 0.00 -0.01 0.06 -0.01 -0.05 0.16 -0.02 -0.11 17 6 -0.01 -0.00 -0.00 -0.07 -0.03 -0.02 -0.17 -0.08 -0.05 18 6 -0.00 0.00 0.01 0.00 0.04 0.06 0.01 0.09 0.15 19 6 0.01 -0.00 -0.01 0.06 -0.01 -0.05 0.14 -0.03 -0.12 20 6 -0.01 -0.00 -0.00 -0.06 -0.03 -0.02 -0.14 -0.07 -0.04 21 1 -0.00 -0.01 0.00 -0.00 -0.02 0.00 0.04 0.02 0.01 22 1 -0.03 0.00 0.02 -0.12 0.01 0.08 -0.26 0.01 0.16 23 1 -0.00 -0.01 -0.01 -0.00 -0.04 -0.07 -0.01 -0.11 -0.18 24 1 0.00 0.00 0.00 0.09 0.05 0.03 0.18 0.10 0.06 25 1 0.02 -0.02 -0.00 -0.00 -0.02 0.01 -0.16 0.02 0.12 26 8 0.00 -0.03 -0.02 0.01 -0.02 -0.00 0.03 0.02 0.02 27 1 0.00 -0.01 0.03 -0.01 -0.00 -0.11 -0.04 0.00 -0.39 28 1 0.30 -0.45 0.72 0.11 -0.33 0.56 -0.48 0.18 -0.23 55 56 57 A A A Frequencies -- 1358.9969 1365.4632 1418.7820 Red. masses -- 1.4677 1.3593 1.5922 Frc consts -- 1.5971 1.4932 1.8883 IR Inten -- 6.8242 18.9343 11.1586 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 0.03 0.03 -0.00 0.18 0.03 -0.04 2 6 0.03 -0.01 0.00 0.01 -0.00 0.00 -0.05 0.02 -0.01 3 6 -0.02 0.05 -0.00 -0.00 0.04 -0.00 0.01 -0.00 -0.00 4 6 0.07 0.03 0.00 0.05 0.02 0.00 0.01 0.01 0.00 5 6 -0.02 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.00 6 6 0.02 -0.07 0.00 0.01 -0.06 0.00 -0.00 0.00 -0.00 7 6 0.03 -0.00 0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 8 6 -0.09 0.01 -0.00 -0.07 0.01 -0.00 0.01 -0.00 0.00 9 1 0.39 -0.19 0.01 0.30 -0.14 0.01 -0.03 0.02 -0.00 10 1 0.21 0.13 -0.00 0.17 0.11 -0.00 -0.02 -0.00 0.00 11 1 -0.03 0.23 -0.00 -0.02 0.18 -0.00 -0.01 0.01 0.00 12 1 -0.15 0.05 -0.00 -0.12 0.04 0.00 -0.06 0.01 0.00 13 1 -0.35 -0.29 -0.01 -0.29 -0.24 -0.02 -0.02 -0.01 -0.01 14 8 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.02 0.01 15 6 0.01 0.03 0.04 -0.02 -0.05 -0.06 -0.05 0.01 0.01 16 6 -0.06 -0.00 0.02 0.04 0.00 -0.01 -0.02 0.01 0.03 17 6 0.01 0.00 -0.00 0.02 0.01 0.01 -0.03 -0.02 -0.02 18 6 -0.00 -0.03 -0.05 0.00 0.02 0.04 0.00 -0.00 -0.01 19 6 -0.01 -0.01 -0.00 -0.00 0.01 0.02 0.04 0.01 -0.01 20 6 0.07 0.02 0.00 -0.06 -0.02 -0.01 -0.02 -0.01 0.00 21 1 -0.32 -0.17 -0.12 0.37 0.19 0.14 0.01 0.02 0.01 22 1 -0.18 0.01 0.11 0.25 -0.01 -0.16 -0.07 0.02 0.07 23 1 0.01 0.10 0.17 -0.01 -0.12 -0.19 0.01 0.07 0.12 24 1 0.16 0.07 0.04 -0.20 -0.10 -0.06 0.20 0.09 0.05 25 1 0.30 -0.04 -0.23 -0.29 0.04 0.22 0.15 0.00 -0.09 26 8 0.01 -0.00 0.00 -0.02 -0.01 -0.01 -0.04 -0.02 -0.04 27 1 -0.01 0.00 -0.08 0.03 0.00 0.26 0.05 -0.01 0.51 28 1 0.04 -0.04 0.04 0.15 -0.05 0.10 -0.61 -0.02 0.44 58 59 60 A A A Frequencies -- 1480.3886 1487.3606 1525.1979 Red. masses -- 2.1437 2.1097 2.0829 Frc consts -- 2.7680 2.7498 2.8548 IR Inten -- 24.5710 11.0302 1.4296 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.03 0.02 0.03 0.01 -0.00 -0.00 2 6 -0.03 -0.00 0.01 0.00 -0.01 0.00 -0.04 -0.00 -0.00 3 6 0.03 -0.15 0.01 0.01 0.01 -0.00 0.13 0.01 0.00 4 6 -0.09 0.05 -0.00 -0.00 -0.01 0.00 -0.06 -0.10 -0.00 5 6 0.15 0.01 0.00 -0.01 0.01 0.00 -0.11 0.08 -0.00 6 6 0.01 -0.12 0.00 0.01 0.00 0.00 0.09 0.03 -0.00 7 6 -0.14 -0.02 0.00 0.00 -0.00 0.00 -0.08 -0.12 0.00 8 6 0.07 0.07 -0.00 -0.01 0.00 0.00 -0.09 0.09 -0.00 9 1 -0.08 0.15 -0.01 0.04 -0.02 0.00 0.43 -0.11 0.00 10 1 0.29 0.33 -0.00 0.02 0.01 -0.00 0.40 0.24 -0.00 11 1 -0.09 0.63 -0.01 0.01 -0.02 -0.00 0.12 -0.02 -0.00 12 1 -0.41 0.25 -0.00 0.04 -0.02 0.00 0.44 -0.13 0.00 13 1 0.06 0.18 0.00 0.01 -0.01 -0.00 0.42 0.25 0.01 14 8 0.02 0.02 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 15 6 0.00 -0.00 -0.00 0.00 -0.09 -0.13 -0.01 0.00 0.01 16 6 0.01 0.00 -0.00 0.08 0.05 0.03 -0.00 -0.00 -0.00 17 6 -0.00 0.00 0.00 -0.13 -0.02 0.03 0.01 0.00 -0.00 18 6 -0.00 -0.00 -0.00 -0.00 -0.07 -0.11 -0.00 0.00 0.01 19 6 0.00 -0.00 -0.00 0.12 0.03 -0.01 0.00 -0.00 -0.01 20 6 0.00 0.00 0.00 -0.08 0.01 0.06 0.01 0.00 0.00 21 1 -0.01 -0.00 0.00 0.13 0.12 0.14 -0.02 -0.01 -0.01 22 1 -0.02 0.00 0.01 -0.25 0.08 0.27 -0.01 -0.00 0.00 23 1 -0.00 0.01 0.02 0.03 0.33 0.54 -0.01 -0.02 -0.02 24 1 0.00 0.00 0.01 0.30 0.21 0.18 -0.02 -0.01 -0.01 25 1 -0.01 0.00 0.01 -0.11 0.07 0.18 -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 -0.04 -0.00 0.00 -0.00 0.00 -0.01 0.01 28 1 0.02 -0.00 -0.03 0.28 0.01 -0.11 -0.08 0.02 0.00 61 62 63 A A A Frequencies -- 1532.2593 1612.8784 1622.2795 Red. masses -- 2.2212 5.0252 5.3768 Frc consts -- 3.0725 7.7020 8.3373 IR Inten -- 8.0600 18.1292 1.4786 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.02 0.03 2 6 -0.00 -0.01 0.00 -0.04 -0.04 0.02 -0.00 -0.01 0.00 3 6 0.01 -0.00 0.00 0.04 -0.25 0.01 0.01 -0.01 0.00 4 6 -0.00 -0.00 -0.00 0.07 0.19 -0.00 -0.01 0.00 -0.00 5 6 -0.00 0.00 -0.00 0.11 -0.20 0.00 0.02 -0.01 0.00 6 6 0.00 -0.00 0.00 -0.07 0.35 -0.00 -0.01 0.01 -0.00 7 6 -0.00 -0.00 0.00 0.01 -0.18 0.00 0.02 0.00 -0.00 8 6 -0.00 0.00 -0.00 -0.14 0.15 -0.00 -0.02 0.01 0.00 9 1 0.01 -0.00 -0.00 0.29 -0.03 -0.00 0.03 -0.02 -0.00 10 1 0.02 0.01 -0.00 0.18 -0.07 0.00 -0.01 -0.02 0.00 11 1 0.00 0.01 -0.00 0.05 -0.54 0.01 -0.01 -0.02 0.00 12 1 0.01 -0.00 -0.00 -0.28 -0.07 0.00 -0.03 0.01 0.00 13 1 0.02 0.02 0.00 -0.35 -0.12 -0.01 -0.02 -0.00 -0.00 14 8 0.00 0.01 -0.00 0.03 0.05 -0.02 0.00 0.01 -0.00 15 6 0.13 0.03 -0.01 -0.00 0.00 0.01 -0.02 -0.16 -0.25 16 6 -0.06 0.04 0.09 0.01 -0.00 -0.01 -0.08 0.08 0.17 17 6 -0.12 -0.08 -0.07 -0.00 0.00 0.01 -0.08 -0.12 -0.16 18 6 0.10 0.02 -0.02 0.00 -0.01 -0.01 0.02 0.18 0.30 19 6 -0.12 0.03 0.11 -0.01 0.00 0.01 0.05 -0.09 -0.18 20 6 -0.06 -0.06 -0.07 -0.00 -0.00 -0.01 0.11 0.12 0.14 21 1 0.39 0.15 0.06 0.01 0.00 -0.00 -0.29 -0.08 0.02 22 1 0.43 -0.02 -0.26 0.01 0.00 -0.00 -0.22 -0.07 -0.00 23 1 0.12 0.02 -0.03 0.00 0.01 0.02 -0.01 -0.25 -0.42 24 1 0.43 0.20 0.09 -0.01 0.00 0.01 0.25 0.04 -0.07 25 1 0.39 -0.00 -0.21 -0.02 -0.00 0.01 0.29 0.05 -0.08 26 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 27 1 -0.01 0.00 -0.06 -0.00 0.01 -0.01 -0.00 -0.00 0.04 28 1 -0.02 0.00 -0.03 0.02 -0.00 -0.01 0.21 0.01 -0.06 64 65 66 A A A Frequencies -- 1630.7352 1642.1707 1721.5800 Red. masses -- 5.2403 5.4324 11.9280 Frc consts -- 8.2105 8.6314 20.8291 IR Inten -- 58.7389 1.9295 341.0743 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.00 0.04 0.01 -0.01 -0.05 -0.03 0.01 2 6 0.04 0.06 -0.02 0.01 0.02 -0.01 0.26 0.69 -0.22 3 6 -0.17 -0.06 0.00 0.01 0.01 -0.00 0.05 -0.11 0.01 4 6 0.26 0.13 0.00 -0.02 -0.01 0.00 -0.07 0.00 0.00 5 6 -0.26 0.02 -0.00 0.02 0.00 0.00 0.08 -0.03 -0.00 6 6 0.14 0.04 -0.00 -0.01 -0.01 0.00 -0.03 0.03 -0.00 7 6 -0.27 -0.12 0.00 0.02 0.01 -0.00 0.04 -0.02 -0.00 8 6 0.28 -0.01 -0.00 -0.02 0.00 0.00 -0.08 0.06 -0.00 9 1 -0.29 0.23 0.00 0.02 -0.02 0.00 0.13 0.00 0.02 10 1 0.25 0.30 -0.00 -0.02 -0.02 0.00 0.05 -0.01 0.00 11 1 0.16 0.00 0.00 -0.01 0.00 -0.00 -0.02 -0.04 0.00 12 1 0.27 -0.21 0.00 -0.02 0.01 -0.00 -0.07 0.03 -0.00 13 1 -0.30 -0.30 -0.01 0.02 0.02 0.00 0.04 0.09 0.00 14 8 -0.01 -0.03 0.01 -0.01 -0.02 0.01 -0.18 -0.45 0.15 15 6 -0.01 -0.01 -0.01 -0.22 -0.04 0.05 0.03 0.02 -0.02 16 6 0.01 0.01 0.00 0.28 0.01 -0.13 -0.02 -0.00 0.01 17 6 -0.02 -0.01 -0.01 -0.25 -0.08 -0.00 0.01 0.00 0.00 18 6 0.01 0.01 0.01 0.13 0.02 -0.03 -0.01 -0.00 0.00 19 6 -0.01 -0.01 -0.00 -0.25 -0.02 0.11 0.01 -0.00 -0.01 20 6 0.02 0.01 0.01 0.28 0.10 0.02 -0.02 -0.01 -0.00 21 1 -0.03 -0.01 -0.01 -0.32 -0.20 -0.18 0.02 0.03 0.01 22 1 0.00 -0.01 -0.01 0.21 -0.07 -0.23 -0.01 0.00 0.01 23 1 0.01 -0.01 -0.02 0.14 0.04 -0.01 -0.01 -0.00 -0.00 24 1 0.03 0.01 0.01 0.22 0.16 0.15 -0.01 -0.01 -0.01 25 1 -0.00 0.01 0.01 -0.32 0.07 0.29 0.03 0.00 -0.03 26 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.01 27 1 -0.00 0.00 0.00 0.01 -0.00 0.04 0.01 -0.01 -0.01 28 1 0.07 -0.02 0.01 0.01 -0.01 0.04 0.21 -0.11 0.06 67 68 69 A A A Frequencies -- 3028.7282 3157.4550 3165.2041 Red. masses -- 1.0827 1.0872 1.0874 Frc consts -- 5.8515 6.3863 6.4187 IR Inten -- 36.4177 8.4915 1.3263 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 -0.04 -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 -0.03 -0.00 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 -0.04 -0.04 -0.05 -0.02 -0.02 -0.02 17 6 -0.00 0.00 0.00 -0.02 0.01 0.03 0.01 -0.00 -0.01 18 6 -0.00 0.00 0.00 0.02 0.00 -0.00 -0.05 -0.01 0.01 19 6 0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.03 0.03 0.04 20 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 21 1 -0.00 0.00 0.00 0.02 -0.02 -0.04 -0.08 0.07 0.16 22 1 0.00 0.00 0.00 0.09 0.09 0.11 -0.34 -0.37 -0.43 23 1 0.00 -0.00 0.00 -0.23 -0.05 0.04 0.57 0.12 -0.10 24 1 -0.00 0.00 0.00 0.20 -0.16 -0.37 -0.07 0.05 0.12 25 1 -0.01 -0.01 -0.01 0.42 0.47 0.54 0.20 0.22 0.25 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 0.22 0.86 0.46 0.01 0.01 0.00 0.00 0.01 0.00 70 71 72 A A A Frequencies -- 3171.1692 3174.7249 3179.3890 Red. masses -- 1.0866 1.0914 1.0884 Frc consts -- 6.4379 6.4808 6.4820 IR Inten -- 0.4305 29.6076 5.0529 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 -0.01 -0.00 -0.00 0.00 -0.00 -0.02 0.03 0.00 5 6 0.02 0.03 -0.00 -0.00 -0.00 0.00 -0.02 -0.05 0.00 6 6 -0.06 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 7 6 0.03 -0.04 0.00 0.00 -0.00 0.00 0.03 -0.04 0.00 8 6 0.00 0.01 -0.00 0.00 0.00 0.00 0.01 0.02 -0.00 9 1 -0.06 -0.15 0.00 -0.00 -0.00 0.00 -0.09 -0.22 0.00 10 1 -0.33 0.42 -0.00 -0.00 0.00 -0.00 -0.37 0.47 -0.00 11 1 0.65 0.09 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 12 1 -0.17 -0.42 0.00 0.00 0.00 -0.00 0.22 0.56 -0.00 13 1 -0.12 0.16 0.00 0.00 -0.00 -0.00 0.28 -0.38 -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 -0.02 -0.02 0.00 0.00 0.00 17 6 -0.00 0.00 0.00 0.03 -0.02 -0.04 -0.00 0.00 0.00 18 6 0.00 0.00 -0.00 -0.03 -0.01 0.01 -0.00 -0.00 -0.00 19 6 0.00 0.00 0.00 -0.03 -0.03 -0.03 0.00 0.00 0.00 20 6 0.00 -0.00 -0.00 -0.01 0.01 0.02 -0.00 -0.00 -0.00 21 1 -0.00 0.00 0.00 0.10 -0.08 -0.20 -0.00 0.00 0.00 22 1 -0.00 -0.00 -0.00 0.30 0.32 0.38 -0.00 -0.00 -0.00 23 1 -0.00 -0.00 0.00 0.36 0.07 -0.07 0.00 0.00 -0.00 24 1 0.00 -0.00 -0.00 -0.27 0.21 0.50 0.00 -0.00 -0.00 25 1 0.00 0.00 0.00 0.16 0.17 0.20 -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 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 73 74 75 A A A Frequencies -- 3185.4965 3186.4787 3194.2853 Red. masses -- 1.0952 1.0916 1.0941 Frc consts -- 6.5480 6.5305 6.5776 IR Inten -- 31.2176 20.1112 9.4535 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 -0.03 0.04 0.00 0.00 -0.00 0.00 5 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 6 6 -0.00 -0.00 0.00 -0.05 -0.01 0.00 -0.00 -0.00 0.00 7 6 -0.00 0.00 -0.00 -0.02 0.03 -0.00 -0.00 0.00 -0.00 8 6 -0.00 -0.00 0.00 -0.01 -0.03 0.00 0.00 0.00 -0.00 9 1 0.00 0.00 -0.00 0.12 0.30 -0.00 -0.00 -0.00 0.00 10 1 0.00 -0.01 0.00 0.24 -0.31 0.00 0.00 -0.00 0.00 11 1 0.01 0.00 -0.00 0.61 0.09 -0.00 0.01 0.00 -0.00 12 1 -0.00 -0.00 -0.00 0.01 0.04 -0.00 0.00 0.01 -0.00 13 1 0.00 -0.01 -0.00 0.36 -0.48 -0.00 -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 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 17 6 -0.02 0.02 0.05 0.00 -0.00 -0.00 -0.01 0.01 0.01 18 6 -0.05 -0.01 0.01 0.00 0.00 -0.00 -0.02 -0.00 0.00 19 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.02 -0.02 -0.02 20 6 -0.01 0.01 0.03 0.00 -0.00 -0.00 0.03 -0.03 -0.06 21 1 0.16 -0.13 -0.30 -0.00 0.00 0.00 -0.39 0.30 0.72 22 1 0.10 0.11 0.14 -0.00 -0.00 -0.00 0.20 0.22 0.25 23 1 0.61 0.13 -0.11 -0.01 -0.00 0.00 0.22 0.05 -0.04 24 1 0.27 -0.22 -0.51 -0.00 0.00 0.01 0.06 -0.05 -0.12 25 1 -0.11 -0.12 -0.13 0.00 0.00 0.00 -0.02 -0.03 -0.03 26 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 28 1 -0.00 -0.00 -0.00 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 76 77 78 A A A Frequencies -- 3194.6380 3198.7074 3800.0632 Red. masses -- 1.0939 1.0957 1.0665 Frc consts -- 6.5778 6.6053 9.0738 IR Inten -- 17.5151 10.5104 69.3883 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 0.03 -0.04 -0.00 -0.01 0.02 0.00 -0.00 0.00 0.00 5 6 -0.02 -0.05 0.00 0.01 0.03 -0.00 -0.00 -0.00 0.00 6 6 -0.03 -0.00 0.00 0.03 0.00 -0.00 -0.00 0.00 -0.00 7 6 0.01 -0.00 0.00 0.03 -0.03 0.00 -0.00 -0.00 -0.00 8 6 -0.02 -0.04 0.00 -0.03 -0.06 0.00 0.00 -0.00 0.00 9 1 0.19 0.46 -0.01 0.29 0.69 -0.01 0.00 -0.00 -0.00 10 1 -0.04 0.04 -0.00 -0.27 0.34 -0.00 -0.00 0.00 -0.00 11 1 0.29 0.04 -0.00 -0.31 -0.04 0.00 0.00 -0.00 -0.00 12 1 0.21 0.53 -0.00 -0.11 -0.29 0.00 0.00 0.00 0.00 13 1 -0.34 0.45 0.00 0.14 -0.18 -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 0.00 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 -0.01 -0.00 0.00 0.01 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 -0.06 -0.02 0.01 27 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.94 0.30 -0.16 28 1 0.01 0.02 0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 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 -- 1087.391689 7172.593095 7346.854761 X 0.999995 0.002635 -0.001706 Y -0.002412 0.992842 0.119411 Z 0.002009 -0.119407 0.992843 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07965 0.01208 0.01179 Rotational constants (GHZ): 1.65970 0.25162 0.24565 Zero-point vibrational energy 584672.5 (Joules/Mol) 139.74008 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 30.24 43.93 68.54 97.34 187.44 (Kelvin) 226.30 298.21 329.92 348.64 372.94 460.62 583.01 594.24 597.51 659.49 675.95 733.19 882.63 909.56 914.09 960.06 1009.99 1018.77 1025.20 1086.33 1146.05 1183.87 1235.47 1237.88 1255.45 1354.88 1377.98 1422.60 1435.22 1435.90 1451.45 1464.10 1466.78 1467.93 1477.85 1508.11 1510.29 1587.34 1593.27 1695.47 1703.57 1712.87 1725.14 1731.75 1764.26 1785.55 1904.87 1912.27 1917.73 1955.29 1964.60 2041.31 2129.95 2139.98 2194.42 2204.58 2320.57 2334.10 2346.26 2362.72 2476.97 4357.66 4542.87 4554.02 4562.61 4567.72 4574.43 4583.22 4584.63 4595.86 4596.37 4602.23 5467.44 Zero-point correction= 0.222690 (Hartree/Particle) Thermal correction to Energy= 0.236302 Thermal correction to Enthalpy= 0.237246 Thermal correction to Gibbs Free Energy= 0.180089 Sum of electronic and zero-point Energies= -691.144989 Sum of electronic and thermal Energies= -691.131378 Sum of electronic and thermal Enthalpies= -691.130433 Sum of electronic and thermal Free Energies= -691.187590 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 148.282 52.318 120.296 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.959 Rotational 0.889 2.981 32.416 Vibrational 146.504 46.356 45.921 Vibration 1 0.593 1.986 6.536 Vibration 2 0.594 1.984 5.794 Vibration 3 0.595 1.978 4.913 Vibration 4 0.598 1.970 4.220 Vibration 5 0.612 1.923 2.942 Vibration 6 0.621 1.894 2.582 Vibration 7 0.641 1.830 2.068 Vibration 8 0.652 1.796 1.884 Vibration 9 0.659 1.775 1.786 Vibration 10 0.668 1.747 1.667 Vibration 11 0.706 1.635 1.309 Vibration 12 0.770 1.459 0.944 Vibration 13 0.777 1.442 0.916 Vibration 14 0.779 1.437 0.908 Vibration 15 0.816 1.342 0.771 Vibration 16 0.827 1.317 0.738 Vibration 17 0.865 1.229 0.635 Vibration 18 0.973 1.003 0.427 Q Log10(Q) Ln(Q) Total Bot 0.146160D-82 -82.835171 -190.735030 Total V=0 0.393574D+20 19.595026 45.119216 Vib (Bot) 0.444311D-97 -97.352313 -224.161985 Vib (Bot) 1 0.985459D+01 0.993638 2.287937 Vib (Bot) 2 0.678018D+01 0.831241 1.914003 Vib (Bot) 3 0.434065D+01 0.637555 1.468025 Vib (Bot) 4 0.304939D+01 0.484213 1.114941 Vib (Bot) 5 0.156472D+01 0.194437 0.447709 Vib (Bot) 6 0.128638D+01 0.109371 0.251836 Vib (Bot) 7 0.959292D+00 -0.018049 -0.041560 Vib (Bot) 8 0.859185D+00 -0.065913 -0.151771 Vib (Bot) 9 0.808323D+00 -0.092415 -0.212794 Vib (Bot) 10 0.749631D+00 -0.125152 -0.288174 Vib (Bot) 11 0.587121D+00 -0.231273 -0.532525 Vib (Bot) 12 0.438174D+00 -0.358353 -0.825139 Vib (Bot) 13 0.427392D+00 -0.369174 -0.850053 Vib (Bot) 14 0.424324D+00 -0.372302 -0.857258 Vib (Bot) 15 0.371570D+00 -0.429960 -0.990019 Vib (Bot) 16 0.359088D+00 -0.444799 -1.024189 Vib (Bot) 17 0.319764D+00 -0.495171 -1.140173 Vib (Bot) 18 0.240030D+00 -0.619735 -1.426993 Vib (V=0) 0.119642D+06 5.077884 11.692260 Vib (V=0) 1 0.103673D+02 1.015664 2.338653 Vib (V=0) 2 0.729859D+01 0.863239 1.987681 Vib (V=0) 3 0.486936D+01 0.687471 1.582962 Vib (V=0) 4 0.359011D+01 0.555108 1.278183 Vib (V=0) 5 0.214267D+01 0.330955 0.762052 Vib (V=0) 6 0.188014D+01 0.274190 0.631346 Vib (V=0) 7 0.158178D+01 0.199145 0.458549 Vib (V=0) 8 0.149408D+01 0.174374 0.401512 Vib (V=0) 9 0.145047D+01 0.161508 0.371885 Vib (V=0) 10 0.140108D+01 0.146463 0.337244 Vib (V=0) 11 0.127117D+01 0.104205 0.239942 Vib (V=0) 12 0.116483D+01 0.066262 0.152574 Vib (V=0) 13 0.115777D+01 0.063623 0.146497 Vib (V=0) 14 0.115578D+01 0.062876 0.144778 Vib (V=0) 15 0.112295D+01 0.050360 0.115957 Vib (V=0) 16 0.111558D+01 0.047502 0.109378 Vib (V=0) 17 0.109351D+01 0.038821 0.089389 Vib (V=0) 18 0.105463D+01 0.023100 0.053190 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.121399D+09 8.084215 18.614593 Rotational 0.270974D+07 6.432927 14.812363 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006753 -0.000014866 0.000007889 2 6 -0.000002193 0.000002616 -0.000012450 3 6 0.000002734 0.000002806 0.000003230 4 6 0.000004572 -0.000003755 0.000000877 5 6 -0.000001690 -0.000001312 0.000001574 6 6 -0.000002652 -0.000000887 0.000001707 7 6 -0.000000513 0.000000829 -0.000000474 8 6 -0.000000473 0.000000343 0.000001178 9 1 -0.000001736 0.000001954 -0.000001208 10 1 -0.000001327 0.000001710 0.000000621 11 1 -0.000001935 -0.000001214 0.000002264 12 1 -0.000000925 -0.000003249 0.000002870 13 1 -0.000000485 -0.000000864 0.000004318 14 8 -0.000001417 0.000002255 0.000000546 15 6 0.000003130 -0.000001475 -0.000002341 16 6 -0.000001790 -0.000001141 -0.000000598 17 6 0.000002558 0.000000223 0.000001236 18 6 0.000000631 0.000004525 -0.000000670 19 6 -0.000000492 -0.000001267 -0.000004326 20 6 0.000002556 0.000001793 -0.000000176 21 1 0.000002807 0.000000574 -0.000002577 22 1 0.000002494 0.000001677 -0.000002947 23 1 0.000001113 0.000001157 -0.000001957 24 1 -0.000001026 0.000000817 0.000000249 25 1 -0.000000858 0.000000314 0.000001679 26 8 0.000004242 0.000010576 -0.000001684 27 1 0.000001804 -0.000003623 -0.000000307 28 1 -0.000002374 -0.000000515 0.000001478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014866 RMS 0.000003331 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010200 RMS 0.000001811 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 --- 0.00083 0.00158 0.00192 0.00633 0.01480 Eigenvalues --- 0.01624 0.01703 0.01708 0.01742 0.01757 Eigenvalues --- 0.02037 0.02173 0.02333 0.02370 0.02465 Eigenvalues --- 0.02525 0.02677 0.02714 0.02841 0.02856 Eigenvalues --- 0.02875 0.02925 0.03553 0.05047 0.07007 Eigenvalues --- 0.07540 0.10808 0.10875 0.11365 0.11387 Eigenvalues --- 0.11895 0.11907 0.12357 0.12429 0.12756 Eigenvalues --- 0.12765 0.15381 0.16333 0.17852 0.18304 Eigenvalues --- 0.18646 0.19135 0.19325 0.19582 0.19588 Eigenvalues --- 0.19637 0.19923 0.20760 0.24632 0.27588 Eigenvalues --- 0.27809 0.30043 0.30944 0.32048 0.32627 Eigenvalues --- 0.35161 0.35357 0.35514 0.35615 0.35638 Eigenvalues --- 0.35739 0.35758 0.35882 0.36211 0.36234 Eigenvalues --- 0.36733 0.40717 0.40910 0.41162 0.41540 Eigenvalues --- 0.45276 0.45704 0.45800 0.45854 0.50121 Eigenvalues --- 0.50203 0.51967 0.79637 Angle between quadratic step and forces= 71.59 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011573 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 2.93012 -0.00001 0.00000 -0.00005 -0.00005 2.93007 R2 2.84803 -0.00000 0.00000 -0.00001 -0.00001 2.84802 R3 2.71191 0.00001 0.00000 0.00006 0.00006 2.71197 R4 2.06758 -0.00000 0.00000 -0.00001 -0.00001 2.06758 R5 2.82557 0.00001 0.00000 0.00003 0.00003 2.82560 R6 2.29711 0.00000 0.00000 0.00000 0.00000 2.29711 R7 2.64666 0.00000 0.00000 0.00001 0.00001 2.64666 R8 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64780 R9 2.62825 -0.00000 0.00000 -0.00000 -0.00000 2.62825 R10 2.04573 -0.00000 0.00000 -0.00001 -0.00001 2.04573 R11 2.62843 -0.00000 0.00000 -0.00000 -0.00000 2.62842 R12 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R13 2.63541 -0.00000 0.00000 -0.00000 -0.00000 2.63541 R14 2.04709 -0.00000 0.00000 -0.00000 -0.00000 2.04709 R15 2.61978 -0.00000 0.00000 -0.00000 -0.00000 2.61978 R16 2.04677 -0.00000 0.00000 0.00000 0.00000 2.04677 R17 2.04507 0.00000 0.00000 0.00000 0.00000 2.04507 R18 2.63548 -0.00000 0.00000 -0.00000 -0.00000 2.63548 R19 2.63686 -0.00000 0.00000 0.00000 0.00000 2.63686 R20 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63042 R21 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R22 2.62960 0.00000 0.00000 0.00000 0.00000 2.62960 R23 2.04753 -0.00000 0.00000 -0.00000 -0.00000 2.04753 R24 2.63197 -0.00000 0.00000 -0.00001 -0.00001 2.63196 R25 2.04755 -0.00000 0.00000 -0.00000 -0.00000 2.04755 R26 2.62883 0.00000 0.00000 0.00000 0.00000 2.62884 R27 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R28 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 R29 1.82493 0.00000 0.00000 0.00000 0.00000 1.82493 A1 1.97090 0.00000 0.00000 0.00003 0.00003 1.97093 A2 1.88340 -0.00000 0.00000 -0.00004 -0.00004 1.88336 A3 1.89613 0.00000 0.00000 0.00001 0.00001 1.89615 A4 1.90511 0.00000 0.00000 -0.00001 -0.00001 1.90510 A5 1.88704 -0.00000 0.00000 0.00001 0.00001 1.88705 A6 1.92126 0.00000 0.00000 -0.00000 -0.00000 1.92125 A7 2.05419 0.00001 0.00000 0.00002 0.00002 2.05421 A8 2.11634 -0.00000 0.00000 0.00000 0.00000 2.11634 A9 2.11167 -0.00000 0.00000 -0.00002 -0.00002 2.11165 A10 2.14131 0.00001 0.00000 0.00002 0.00002 2.14133 A11 2.06429 -0.00000 0.00000 -0.00002 -0.00002 2.06427 A12 2.07747 -0.00000 0.00000 -0.00000 -0.00000 2.07747 A13 2.10057 0.00000 0.00000 -0.00000 -0.00000 2.10057 A14 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A15 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A16 2.09573 -0.00000 0.00000 -0.00000 -0.00000 2.09573 A17 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A18 2.09754 -0.00000 0.00000 -0.00000 -0.00000 2.09753 A19 2.09432 0.00000 0.00000 0.00000 0.00000 2.09432 A20 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A21 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09476 A22 2.09465 0.00000 0.00000 0.00000 0.00000 2.09465 A23 2.09542 -0.00000 0.00000 -0.00000 -0.00000 2.09542 A24 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A25 2.10357 0.00000 0.00000 -0.00000 -0.00000 2.10357 A26 2.07407 -0.00000 0.00000 -0.00001 -0.00001 2.07406 A27 2.10552 0.00000 0.00000 0.00001 0.00001 2.10553 A28 2.08552 0.00000 0.00000 0.00001 0.00001 2.08552 A29 2.11899 -0.00000 0.00000 -0.00001 -0.00001 2.11898 A30 2.07858 0.00000 0.00000 0.00000 0.00000 2.07858 A31 2.10528 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A32 2.09038 -0.00000 0.00000 -0.00000 -0.00000 2.09038 A33 2.08752 0.00000 0.00000 0.00001 0.00001 2.08753 A34 2.09461 0.00000 0.00000 0.00000 0.00000 2.09461 A35 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A36 2.09761 -0.00000 0.00000 -0.00001 -0.00001 2.09760 A37 2.08810 0.00000 0.00000 0.00000 0.00000 2.08810 A38 2.09754 -0.00000 0.00000 -0.00001 -0.00001 2.09753 A39 2.09754 0.00000 0.00000 0.00000 0.00000 2.09754 A40 2.09918 -0.00000 0.00000 -0.00000 -0.00000 2.09918 A41 2.09467 0.00000 0.00000 0.00000 0.00000 2.09467 A42 2.08934 -0.00000 0.00000 -0.00000 -0.00000 2.08934 A43 2.10058 -0.00000 0.00000 -0.00000 -0.00000 2.10058 A44 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08823 A45 2.09434 0.00000 0.00000 0.00001 0.00001 2.09435 A46 1.90662 -0.00000 0.00000 -0.00003 -0.00003 1.90659 D1 3.01554 0.00000 0.00000 0.00009 0.00009 3.01563 D2 -0.17336 0.00000 0.00000 0.00009 0.00009 -0.17327 D3 -1.16040 0.00000 0.00000 0.00008 0.00008 -1.16032 D4 1.93388 0.00000 0.00000 0.00008 0.00008 1.93396 D5 0.92227 0.00000 0.00000 0.00006 0.00006 0.92233 D6 -2.26663 -0.00000 0.00000 0.00006 0.00006 -2.26657 D7 -1.64639 -0.00000 0.00000 -0.00014 -0.00014 -1.64653 D8 1.47969 -0.00000 0.00000 -0.00015 -0.00015 1.47954 D9 2.54197 0.00000 0.00000 -0.00011 -0.00011 2.54186 D10 -0.61515 0.00000 0.00000 -0.00011 -0.00011 -0.61526 D11 0.45209 0.00000 0.00000 -0.00010 -0.00010 0.45199 D12 -2.70502 -0.00000 0.00000 -0.00011 -0.00011 -2.70513 D13 1.09558 -0.00000 0.00000 0.00008 0.00008 1.09566 D14 -3.03969 0.00000 0.00000 0.00009 0.00009 -3.03961 D15 -0.97108 0.00000 0.00000 0.00009 0.00009 -0.97099 D16 -0.38832 -0.00000 0.00000 -0.00003 -0.00003 -0.38835 D17 2.77020 0.00000 0.00000 0.00001 0.00001 2.77021 D18 2.80044 0.00000 0.00000 -0.00003 -0.00003 2.80042 D19 -0.32422 0.00000 0.00000 0.00001 0.00001 -0.32421 D20 -3.12189 0.00000 0.00000 0.00003 0.00003 -3.12186 D21 -0.00900 0.00000 0.00000 0.00004 0.00004 -0.00896 D22 0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00264 D23 3.11554 0.00000 0.00000 0.00000 0.00000 3.11554 D24 3.13272 -0.00000 0.00000 -0.00003 -0.00003 3.13270 D25 -0.01530 -0.00000 0.00000 -0.00002 -0.00002 -0.01532 D26 0.00743 0.00000 0.00000 0.00001 0.00001 0.00744 D27 -3.14060 0.00000 0.00000 0.00002 0.00002 -3.14058 D28 -0.00983 0.00000 0.00000 0.00000 0.00000 -0.00983 D29 3.12910 -0.00000 0.00000 -0.00001 -0.00001 3.12909 D30 -3.12335 -0.00000 0.00000 -0.00001 -0.00001 -3.12336 D31 0.01557 -0.00000 0.00000 -0.00002 -0.00002 0.01556 D32 0.00698 -0.00000 0.00000 -0.00000 -0.00000 0.00697 D33 -3.13556 -0.00000 0.00000 -0.00001 -0.00001 -3.13556 D34 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13193 D35 0.00871 0.00000 0.00000 0.00000 0.00000 0.00872 D36 0.00307 0.00000 0.00000 0.00001 0.00001 0.00308 D37 -3.13853 0.00000 0.00000 0.00000 0.00000 -3.13852 D38 -3.13759 0.00000 0.00000 0.00001 0.00001 -3.13757 D39 0.00401 0.00000 0.00000 0.00000 0.00000 0.00401 D40 -0.01030 -0.00000 0.00000 -0.00001 -0.00001 -0.01032 D41 3.13784 -0.00000 0.00000 -0.00002 -0.00002 3.13782 D42 3.13129 -0.00000 0.00000 -0.00001 -0.00001 3.13128 D43 -0.00375 -0.00000 0.00000 -0.00001 -0.00001 -0.00376 D44 3.11980 -0.00000 0.00000 0.00000 0.00000 3.11980 D45 -0.02467 -0.00000 0.00000 0.00000 0.00000 -0.02467 D46 -0.00664 0.00000 0.00000 0.00001 0.00001 -0.00663 D47 3.13208 0.00000 0.00000 0.00001 0.00001 3.13209 D48 -3.12649 0.00000 0.00000 -0.00000 -0.00000 -3.12649 D49 0.02211 0.00000 0.00000 0.00000 0.00000 0.02211 D50 -0.00036 -0.00000 0.00000 -0.00001 -0.00001 -0.00037 D51 -3.13494 -0.00000 0.00000 -0.00000 -0.00000 -3.13495 D52 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D53 3.14002 -0.00000 0.00000 -0.00001 -0.00001 3.14002 D54 -3.13080 -0.00000 0.00000 -0.00000 -0.00000 -3.13080 D55 0.00130 -0.00000 0.00000 -0.00001 -0.00001 0.00130 D56 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D57 3.13476 -0.00000 0.00000 -0.00000 -0.00000 3.13476 D58 -3.13421 0.00000 0.00000 0.00000 0.00000 -3.13421 D59 0.00270 0.00000 0.00000 0.00000 0.00000 0.00270 D60 -0.00481 0.00000 0.00000 0.00000 0.00000 -0.00481 D61 3.13872 0.00000 0.00000 0.00001 0.00001 3.13873 D62 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D63 0.00181 0.00000 0.00000 0.00001 0.00001 0.00182 D64 0.00608 0.00000 0.00000 0.00000 0.00000 0.00608 D65 3.14064 -0.00000 0.00000 -0.00000 -0.00000 3.14064 D66 -3.13744 -0.00000 0.00000 -0.00000 -0.00000 -3.13745 D67 -0.00288 -0.00000 0.00000 -0.00001 -0.00001 -0.00289 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000417 0.001800 YES RMS Displacement 0.000116 0.001200 YES Predicted change in Energy=-1.388029D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5506 -DE/DX = 0.0 ! ! R2 R(1,15) 1.5071 -DE/DX = 0.0 ! ! R3 R(1,26) 1.4351 -DE/DX = 0.0 ! ! R4 R(1,28) 1.0941 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4952 -DE/DX = 0.0 ! ! R6 R(2,14) 1.2156 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4006 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4012 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3908 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0826 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3909 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0829 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3946 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0833 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3863 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0831 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0822 -DE/DX = 0.0 ! ! R18 R(15,16) 1.3946 -DE/DX = 0.0 ! ! R19 R(15,20) 1.3954 -DE/DX = 0.0 ! ! R20 R(16,17) 1.392 -DE/DX = 0.0 ! ! R21 R(16,25) 1.0848 -DE/DX = 0.0 ! ! R22 R(17,18) 1.3915 -DE/DX = 0.0 ! ! R23 R(17,24) 1.0835 -DE/DX = 0.0 ! ! R24 R(18,19) 1.3928 -DE/DX = 0.0 ! ! R25 R(18,23) 1.0835 -DE/DX = 0.0 ! ! R26 R(19,20) 1.3911 -DE/DX = 0.0 ! ! R27 R(19,22) 1.0837 -DE/DX = 0.0 ! ! R28 R(20,21) 1.0823 -DE/DX = 0.0 ! ! R29 R(26,27) 0.9657 -DE/DX = 0.0 ! ! A1 A(2,1,15) 112.9241 -DE/DX = 0.0 ! ! A2 A(2,1,26) 107.9109 -DE/DX = 0.0 ! ! A3 A(2,1,28) 108.6403 -DE/DX = 0.0 ! ! A4 A(15,1,26) 109.1548 -DE/DX = 0.0 ! ! A5 A(15,1,28) 108.1196 -DE/DX = 0.0 ! ! A6 A(26,1,28) 110.08 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.6964 -DE/DX = 0.0 ! ! A8 A(1,2,14) 121.2573 -DE/DX = 0.0 ! ! A9 A(3,2,14) 120.9898 -DE/DX = 0.0 ! ! A10 A(2,3,4) 122.688 -DE/DX = 0.0 ! ! A11 A(2,3,8) 118.275 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.03 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.3537 -DE/DX = 0.0 ! ! A14 A(3,4,13) 120.9291 -DE/DX = 0.0 ! ! A15 A(5,4,13) 118.6974 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.0765 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.7435 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.1799 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.9956 -DE/DX = 0.0 ! ! A20 A(5,6,11) 119.9832 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.0212 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.0144 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.0586 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.927 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.5259 -DE/DX = 0.0 ! ! A26 A(3,8,9) 118.8356 -DE/DX = 0.0 ! ! A27 A(7,8,9) 120.6375 -DE/DX = 0.0 ! ! A28 A(1,15,16) 119.4913 -DE/DX = 0.0 ! ! A29 A(1,15,20) 121.4092 -DE/DX = 0.0 ! ! A30 A(16,15,20) 119.0937 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.6237 -DE/DX = 0.0 ! ! A32 A(15,16,25) 119.7701 -DE/DX = 0.0 ! ! A33 A(17,16,25) 119.606 -DE/DX = 0.0 ! ! A34 A(16,17,18) 120.0124 -DE/DX = 0.0 ! ! A35 A(16,17,24) 119.8012 -DE/DX = 0.0 ! ! A36 A(18,17,24) 120.1842 -DE/DX = 0.0 ! ! A37 A(17,18,19) 119.6393 -DE/DX = 0.0 ! ! A38 A(17,18,23) 120.1802 -DE/DX = 0.0 ! ! A39 A(19,18,23) 120.1799 -DE/DX = 0.0 ! ! A40 A(18,19,20) 120.2742 -DE/DX = 0.0 ! ! A41 A(18,19,22) 120.0155 -DE/DX = 0.0 ! ! A42 A(20,19,22) 119.7102 -DE/DX = 0.0 ! ! A43 A(15,20,19) 120.3545 -DE/DX = 0.0 ! ! A44 A(15,20,21) 119.6471 -DE/DX = 0.0 ! ! A45 A(19,20,21) 119.9971 -DE/DX = 0.0 ! ! A46 A(1,26,27) 109.2414 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 172.7776 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -9.933 -DE/DX = 0.0 ! ! D3 D(26,1,2,3) -66.486 -DE/DX = 0.0 ! ! D4 D(26,1,2,14) 110.8033 -DE/DX = 0.0 ! ! D5 D(28,1,2,3) 52.8424 -DE/DX = 0.0 ! ! D6 D(28,1,2,14) -129.8682 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) -94.331 -DE/DX = 0.0 ! ! D8 D(2,1,15,20) 84.7798 -DE/DX = 0.0 ! ! D9 D(26,1,15,16) 145.644 -DE/DX = 0.0 ! ! D10 D(26,1,15,20) -35.2453 -DE/DX = 0.0 ! ! D11 D(28,1,15,16) 25.9028 -DE/DX = 0.0 ! ! D12 D(28,1,15,20) -154.9864 -DE/DX = 0.0 ! ! D13 D(2,1,26,27) 62.7723 -DE/DX = 0.0 ! ! D14 D(15,1,26,27) -174.1617 -DE/DX = 0.0 ! ! D15 D(28,1,26,27) -55.6386 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -22.2494 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) 158.7207 -DE/DX = 0.0 ! ! D18 D(14,2,3,4) 160.4537 -DE/DX = 0.0 ! ! D19 D(14,2,3,8) -18.5763 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -178.8712 -DE/DX = 0.0 ! ! D21 D(2,3,4,13) -0.5156 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) 0.1518 -DE/DX = 0.0 ! ! D23 D(8,3,4,13) 178.5074 -DE/DX = 0.0 ! ! D24 D(2,3,8,7) 179.4919 -DE/DX = 0.0 ! ! D25 D(2,3,8,9) -0.8768 -DE/DX = 0.0 ! ! D26 D(4,3,8,7) 0.4255 -DE/DX = 0.0 ! ! D27 D(4,3,8,9) -179.9431 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -0.5631 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) 179.2842 -DE/DX = 0.0 ! ! D30 D(13,4,5,6) -178.955 -DE/DX = 0.0 ! ! D31 D(13,4,5,12) 0.8923 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) 0.3997 -DE/DX = 0.0 ! ! D33 D(4,5,6,11) -179.6541 -DE/DX = 0.0 ! ! D34 D(12,5,6,7) -179.4469 -DE/DX = 0.0 ! ! D35 D(12,5,6,11) 0.4993 -DE/DX = 0.0 ! ! D36 D(5,6,7,8) 0.1757 -DE/DX = 0.0 ! ! D37 D(5,6,7,10) -179.8243 -DE/DX = 0.0 ! ! D38 D(11,6,7,8) -179.7705 -DE/DX = 0.0 ! ! D39 D(11,6,7,10) 0.2295 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) -0.5904 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) 179.7849 -DE/DX = 0.0 ! ! D42 D(10,7,8,3) 179.4096 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) -0.2151 -DE/DX = 0.0 ! ! D44 D(1,15,16,17) 178.7513 -DE/DX = 0.0 ! ! D45 D(1,15,16,25) -1.4136 -DE/DX = 0.0 ! ! D46 D(20,15,16,17) -0.3802 -DE/DX = 0.0 ! ! D47 D(20,15,16,25) 179.4549 -DE/DX = 0.0 ! ! D48 D(1,15,20,19) -179.1346 -DE/DX = 0.0 ! ! D49 D(1,15,20,21) 1.2668 -DE/DX = 0.0 ! ! D50 D(16,15,20,19) -0.0204 -DE/DX = 0.0 ! ! D51 D(16,15,20,21) -179.6189 -DE/DX = 0.0 ! ! D52 D(15,16,17,18) 0.4538 -DE/DX = 0.0 ! ! D53 D(15,16,17,24) 179.9101 -DE/DX = 0.0 ! ! D54 D(25,16,17,18) -179.3816 -DE/DX = 0.0 ! ! D55 D(25,16,17,24) 0.0747 -DE/DX = 0.0 ! ! D56 D(16,17,18,19) -0.1228 -DE/DX = 0.0 ! ! D57 D(16,17,18,23) 179.6087 -DE/DX = 0.0 ! ! D58 D(24,17,18,19) -179.577 -DE/DX = 0.0 ! ! D59 D(24,17,18,23) 0.1544 -DE/DX = 0.0 ! ! D60 D(17,18,19,20) -0.2758 -DE/DX = 0.0 ! ! D61 D(17,18,19,22) 179.8351 -DE/DX = 0.0 ! ! D62 D(23,18,19,20) 179.9927 -DE/DX = 0.0 ! ! D63 D(23,18,19,22) 0.1037 -DE/DX = 0.0 ! ! D64 D(18,19,20,15) 0.3484 -DE/DX = 0.0 ! ! D65 D(18,19,20,21) 179.9455 -DE/DX = 0.0 ! ! D66 D(22,19,20,15) -179.7623 -DE/DX = 0.0 ! ! D67 D(22,19,20,21) -0.1652 -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 0.206669D+01 0.525300D+01 0.175221D+02 x 0.201616D+01 0.512456D+01 0.170937D+02 y -0.446634D+00 -0.113523D+01 -0.378672D+01 z 0.826483D-01 0.210071D+00 0.700721D+00 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 0.229421D+03 0.339967D+02 0.378264D+02 aniso 0.123094D+03 0.182406D+02 0.202954D+02 xx 0.285855D+03 0.423594D+02 0.471312D+02 yx -0.624323D+01 -0.925152D+00 -0.102937D+01 yy 0.186227D+03 0.275960D+02 0.307047D+02 zx 0.448196D+02 0.664158D+01 0.738976D+01 zy 0.197482D+02 0.292637D+01 0.325603D+01 zz 0.216181D+03 0.320347D+02 0.356434D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00787124 0.17579484 -0.06178097 6 -2.90510509 0.56843583 0.13180030 6 -3.95841459 1.36523714 2.62970223 6 -2.68747927 0.95230325 4.91421690 6 -3.77301935 1.69225218 7.19056877 6 -6.12308516 2.86932501 7.20813845 6 -7.40063767 3.29452904 4.94264749 6 -6.33190014 2.53806255 2.67354950 1 -7.30946225 2.85262882 0.90501193 1 -9.22831675 4.21579650 4.95362417 1 -6.96116832 3.45401522 8.98192396 1 -2.78371581 1.34408377 8.94766104 1 -0.87176505 0.01061111 4.95201117 8 -4.26545606 0.33052010 -1.70383588 6 0.79675003 -0.93499854 -2.55778195 6 1.10090591 -3.54348029 -2.77929197 6 1.79505045 -4.62129576 -5.07616752 6 2.20985137 -3.09200087 -7.17473233 6 1.92174060 -0.48447684 -6.96246484 6 1.21269174 0.58824750 -4.66958772 1 0.99288696 2.61568246 -4.51373051 1 2.24678132 0.71777359 -8.58806947 1 2.76200246 -3.92448202 -8.96207004 1 2.02700995 -6.65061389 -5.21918945 1 0.79920776 -4.74567106 -1.14654087 8 1.18449067 2.58967333 0.26368627 1 0.81055756 3.22494934 1.93310862 1 0.58551286 -1.11712492 1.43860467 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.206669D+01 0.525300D+01 0.175221D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.206669D+01 0.525300D+01 0.175221D+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 0.229421D+03 0.339967D+02 0.378264D+02 aniso 0.123094D+03 0.182406D+02 0.202954D+02 xx 0.200002D+03 0.296372D+02 0.329759D+02 yx -0.309396D+02 -0.458477D+01 -0.510124D+01 yy 0.201382D+03 0.298417D+02 0.332034D+02 zx -0.322162D+02 -0.477395D+01 -0.531173D+01 zy 0.240627D+02 0.356572D+01 0.396740D+01 zz 0.286879D+03 0.425111D+02 0.473000D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\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 A (PCM=ethanol)\\0,1\C,-0.0133889804, 0.0950699256,0.0228600986\C,-0.0014969127,-0.0394227778,1.5675233201\C ,1.3261715905,-0.0353654395,2.2552663112\C,2.5183273599,-0.3689876204, 1.6002822179\C,3.7240763476,-0.3717850443,2.2934737045\C,3.7538366036, 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.00000148\\\@ The archive entry for this job was punched. I HAVE NOT FAILED, I HAVE ONLY DISCOVERED 10,000 WAYS THAT DIDN'T WORK. -- THOMAS A. EDISON Job cpu time: 0 days 9 hours 30 minutes 58.2 seconds. Elapsed time: 0 days 0 hours 47 minutes 38.7 seconds. File lengths (MBytes): RWF= 666 Int= 0 D2E= 0 Chk= 32 Scr= 1 Normal termination of Gaussian 16 at Wed Jul 21 22:24:28 2021.