Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/123059/Gau-1405281.inp" -scrdir="/scratch/webmo-1704971/123059/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1405282. 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-Mar-2024 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=chloroform) Geom=Con nectivity ---------------------------------------------------------------------- 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=7,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=7/2; 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=7,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=7/2; 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; --------------------------------- C15H12O2 diketone C1 (chloroform) --------------------------------- 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 5 A9 4 D8 0 H 5 B11 6 A10 7 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 19 B19 18 A18 17 D17 0 C 16 B20 17 A19 18 D18 0 H 21 B21 16 A20 17 D19 0 H 20 B22 21 A21 16 D20 0 H 19 B23 20 A22 21 D21 0 H 18 B24 19 A23 20 D22 0 H 17 B25 16 A24 21 D23 0 O 15 B26 1 A25 2 D24 0 H 1 B27 2 A26 3 D25 0 H 1 B28 2 A27 3 D26 0 Variables: B1 1.52915 B2 1.49801 B3 1.39971 B4 1.38631 B5 1.39358 B6 1.3907 B7 1.39835 B8 1.08231 B9 1.08325 B10 1.0836 B11 1.08337 B12 1.08228 B13 1.2133 B14 1.52601 B15 1.49361 B16 1.39763 B17 1.38977 B18 1.39063 B19 1.39364 B20 1.39961 B21 1.08222 B22 1.08343 B23 1.08368 B24 1.08329 B25 1.08218 B26 1.21454 B27 1.09208 B28 1.09372 A1 118.17104 A2 118.06305 A3 120.46078 A4 120.0463 A5 119.98115 A6 119.08648 A7 120.54164 A8 119.85786 A9 120.04467 A10 120.02894 A11 121.14975 A12 120.79997 A13 113.20012 A14 119.86234 A15 122.83797 A16 120.4894 A17 119.99597 A18 119.95732 A19 119.01564 A20 118.34674 A21 119.94124 A22 120.05693 A23 120.13238 A24 120.62529 A25 118.90915 A26 108.7534 A27 109.26703 D1 -179.97364 D2 179.93112 D3 0.00262 D4 0.03358 D5 -0.03644 D6 -179.73235 D7 -179.90131 D8 179.95116 D9 -179.91237 D10 -179.88772 D11 179.67304 D12 -177.31298 D13 -79.52555 D14 1.58855 D15 -179.71948 D16 0.02936 D17 -0.11085 D18 0.08743 D19 179.74051 D20 179.94548 D21 179.94168 D22 179.66593 D23 -179.21699 D24 102.05156 D25 -58.87435 D26 57.93219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5292 estimate D2E/DX2 ! ! R2 R(1,15) 1.526 estimate D2E/DX2 ! ! R3 R(1,28) 1.0921 estimate D2E/DX2 ! ! R4 R(1,29) 1.0937 estimate D2E/DX2 ! ! R5 R(2,3) 1.498 estimate D2E/DX2 ! ! R6 R(2,14) 1.2133 estimate D2E/DX2 ! ! R7 R(3,4) 1.3997 estimate D2E/DX2 ! ! R8 R(3,8) 1.3984 estimate D2E/DX2 ! ! R9 R(4,5) 1.3863 estimate D2E/DX2 ! ! R10 R(4,13) 1.0823 estimate D2E/DX2 ! ! R11 R(5,6) 1.3936 estimate D2E/DX2 ! ! R12 R(5,12) 1.0834 estimate D2E/DX2 ! ! R13 R(6,7) 1.3907 estimate D2E/DX2 ! ! R14 R(6,11) 1.0836 estimate D2E/DX2 ! ! R15 R(7,8) 1.3902 estimate D2E/DX2 ! ! R16 R(7,10) 1.0832 estimate D2E/DX2 ! ! R17 R(8,9) 1.0823 estimate D2E/DX2 ! ! R18 R(15,16) 1.4936 estimate D2E/DX2 ! ! R19 R(15,27) 1.2145 estimate D2E/DX2 ! ! R20 R(16,17) 1.3976 estimate D2E/DX2 ! ! R21 R(16,21) 1.3996 estimate D2E/DX2 ! ! R22 R(17,18) 1.3898 estimate D2E/DX2 ! ! R23 R(17,26) 1.0822 estimate D2E/DX2 ! ! R24 R(18,19) 1.3906 estimate D2E/DX2 ! ! R25 R(18,25) 1.0833 estimate D2E/DX2 ! ! R26 R(19,20) 1.3936 estimate D2E/DX2 ! ! R27 R(19,24) 1.0837 estimate D2E/DX2 ! ! R28 R(20,21) 1.3861 estimate D2E/DX2 ! ! R29 R(20,23) 1.0834 estimate D2E/DX2 ! ! R30 R(21,22) 1.0822 estimate D2E/DX2 ! ! A1 A(2,1,15) 113.2001 estimate D2E/DX2 ! ! A2 A(2,1,28) 108.7534 estimate D2E/DX2 ! ! A3 A(2,1,29) 109.267 estimate D2E/DX2 ! ! A4 A(15,1,28) 106.7274 estimate D2E/DX2 ! ! A5 A(15,1,29) 111.3848 estimate D2E/DX2 ! ! A6 A(28,1,29) 107.2796 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.171 estimate D2E/DX2 ! ! A8 A(1,2,14) 120.8 estimate D2E/DX2 ! ! A9 A(3,2,14) 121.0282 estimate D2E/DX2 ! ! A10 A(2,3,4) 118.0631 estimate D2E/DX2 ! ! A11 A(2,3,8) 122.8505 estimate D2E/DX2 ! ! A12 A(4,3,8) 119.0865 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.4608 estimate D2E/DX2 ! ! A14 A(3,4,13) 118.3894 estimate D2E/DX2 ! ! A15 A(5,4,13) 121.1497 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.0463 estimate D2E/DX2 ! ! A17 A(4,5,12) 119.9247 estimate D2E/DX2 ! ! A18 A(6,5,12) 120.0289 estimate D2E/DX2 ! ! A19 A(5,6,7) 119.9812 estimate D2E/DX2 ! ! A20 A(5,6,11) 120.0447 estimate D2E/DX2 ! ! A21 A(7,6,11) 119.9741 estimate D2E/DX2 ! ! A22 A(6,7,8) 120.0115 estimate D2E/DX2 ! ! A23 A(6,7,10) 120.1305 estimate D2E/DX2 ! ! A24 A(8,7,10) 119.8579 estimate D2E/DX2 ! ! A25 A(3,8,7) 120.4138 estimate D2E/DX2 ! ! A26 A(3,8,9) 120.5416 estimate D2E/DX2 ! ! A27 A(7,8,9) 119.0442 estimate D2E/DX2 ! ! A28 A(1,15,16) 119.8623 estimate D2E/DX2 ! ! A29 A(1,15,27) 118.9092 estimate D2E/DX2 ! ! A30 A(16,15,27) 121.2092 estimate D2E/DX2 ! ! A31 A(15,16,17) 122.838 estimate D2E/DX2 ! ! A32 A(15,16,21) 118.1461 estimate D2E/DX2 ! ! A33 A(17,16,21) 119.0156 estimate D2E/DX2 ! ! A34 A(16,17,18) 120.4894 estimate D2E/DX2 ! ! A35 A(16,17,26) 120.6253 estimate D2E/DX2 ! ! A36 A(18,17,26) 118.8817 estimate D2E/DX2 ! ! A37 A(17,18,19) 119.996 estimate D2E/DX2 ! ! A38 A(17,18,25) 119.8713 estimate D2E/DX2 ! ! A39 A(19,18,25) 120.1324 estimate D2E/DX2 ! ! A40 A(18,19,20) 119.9573 estimate D2E/DX2 ! ! A41 A(18,19,24) 119.9856 estimate D2E/DX2 ! ! A42 A(20,19,24) 120.0569 estimate D2E/DX2 ! ! A43 A(19,20,21) 120.0321 estimate D2E/DX2 ! ! A44 A(19,20,23) 120.0266 estimate D2E/DX2 ! ! A45 A(21,20,23) 119.9412 estimate D2E/DX2 ! ! A46 A(16,21,20) 120.5094 estimate D2E/DX2 ! ! A47 A(16,21,22) 118.3467 estimate D2E/DX2 ! ! A48 A(20,21,22) 121.1438 estimate D2E/DX2 ! ! D1 D(15,1,2,3) -177.313 estimate D2E/DX2 ! ! D2 D(15,1,2,14) 2.3601 estimate D2E/DX2 ! ! D3 D(28,1,2,3) -58.8744 estimate D2E/DX2 ! ! D4 D(28,1,2,14) 120.7987 estimate D2E/DX2 ! ! D5 D(29,1,2,3) 57.9322 estimate D2E/DX2 ! ! D6 D(29,1,2,14) -122.3948 estimate D2E/DX2 ! ! D7 D(2,1,15,16) -79.5256 estimate D2E/DX2 ! ! D8 D(2,1,15,27) 102.0516 estimate D2E/DX2 ! ! D9 D(28,1,15,16) 160.8675 estimate D2E/DX2 ! ! D10 D(28,1,15,27) -17.5553 estimate D2E/DX2 ! ! D11 D(29,1,15,16) 44.0738 estimate D2E/DX2 ! ! D12 D(29,1,15,27) -134.349 estimate D2E/DX2 ! ! D13 D(1,2,3,4) -179.9736 estimate D2E/DX2 ! ! D14 D(1,2,3,8) -0.0074 estimate D2E/DX2 ! ! D15 D(14,2,3,4) 0.3541 estimate D2E/DX2 ! ! D16 D(14,2,3,8) -179.6797 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 179.9311 estimate D2E/DX2 ! ! D18 D(2,3,4,13) -0.1756 estimate D2E/DX2 ! ! D19 D(8,3,4,5) -0.0364 estimate D2E/DX2 ! ! D20 D(8,3,4,13) 179.8569 estimate D2E/DX2 ! ! D21 D(2,3,8,7) -179.9314 estimate D2E/DX2 ! ! D22 D(2,3,8,9) 0.3017 estimate D2E/DX2 ! ! D23 D(4,3,8,7) 0.0346 estimate D2E/DX2 ! ! D24 D(4,3,8,9) -179.7323 estimate D2E/DX2 ! ! D25 D(3,4,5,6) 0.0026 estimate D2E/DX2 ! ! D26 D(3,4,5,12) 179.9486 estimate D2E/DX2 ! ! D27 D(13,4,5,6) -179.8877 estimate D2E/DX2 ! ! D28 D(13,4,5,12) 0.0583 estimate D2E/DX2 ! ! D29 D(4,5,6,7) 0.0336 estimate D2E/DX2 ! ! D30 D(4,5,6,11) 179.9512 estimate D2E/DX2 ! ! D31 D(12,5,6,7) -179.9124 estimate D2E/DX2 ! ! D32 D(12,5,6,11) 0.0052 estimate D2E/DX2 ! ! D33 D(5,6,7,8) -0.0354 estimate D2E/DX2 ! ! D34 D(5,6,7,10) 179.8668 estimate D2E/DX2 ! ! D35 D(11,6,7,8) -179.9531 estimate D2E/DX2 ! ! D36 D(11,6,7,10) -0.0509 estimate D2E/DX2 ! ! D37 D(6,7,8,3) 0.0011 estimate D2E/DX2 ! ! D38 D(6,7,8,9) 179.7715 estimate D2E/DX2 ! ! D39 D(10,7,8,3) -179.9013 estimate D2E/DX2 ! ! D40 D(10,7,8,9) -0.1309 estimate D2E/DX2 ! ! D41 D(1,15,16,17) 1.5886 estimate D2E/DX2 ! ! D42 D(1,15,16,21) -178.22 estimate D2E/DX2 ! ! D43 D(27,15,16,17) 179.9744 estimate D2E/DX2 ! ! D44 D(27,15,16,21) 0.1658 estimate D2E/DX2 ! ! D45 D(15,16,17,18) -179.7195 estimate D2E/DX2 ! ! D46 D(15,16,17,26) 0.9761 estimate D2E/DX2 ! ! D47 D(21,16,17,18) 0.0874 estimate D2E/DX2 ! ! D48 D(21,16,17,26) -179.217 estimate D2E/DX2 ! ! D49 D(15,16,21,20) 179.6917 estimate D2E/DX2 ! ! D50 D(15,16,21,22) -0.4435 estimate D2E/DX2 ! ! D51 D(17,16,21,20) -0.1243 estimate D2E/DX2 ! ! D52 D(17,16,21,22) 179.7405 estimate D2E/DX2 ! ! D53 D(16,17,18,19) 0.0294 estimate D2E/DX2 ! ! D54 D(16,17,18,25) -179.748 estimate D2E/DX2 ! ! D55 D(26,17,18,19) 179.3458 estimate D2E/DX2 ! ! D56 D(26,17,18,25) -0.4316 estimate D2E/DX2 ! ! D57 D(17,18,19,20) -0.1108 estimate D2E/DX2 ! ! D58 D(17,18,19,24) -179.9784 estimate D2E/DX2 ! ! D59 D(25,18,19,20) 179.6659 estimate D2E/DX2 ! ! D60 D(25,18,19,24) -0.2016 estimate D2E/DX2 ! ! D61 D(18,19,20,21) 0.0742 estimate D2E/DX2 ! ! D62 D(18,19,20,23) -179.827 estimate D2E/DX2 ! ! D63 D(24,19,20,21) 179.9417 estimate D2E/DX2 ! ! D64 D(24,19,20,23) 0.0405 estimate D2E/DX2 ! ! D65 D(19,20,21,16) 0.0442 estimate D2E/DX2 ! ! D66 D(19,20,21,22) -179.8168 estimate D2E/DX2 ! ! D67 D(23,20,21,16) 179.9455 estimate D2E/DX2 ! ! D68 D(23,20,21,22) 0.0845 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= 156 maximum allowed number of steps= 174. 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 1.529154 3 6 0 1.320560 0.000000 2.236373 4 6 0 1.317922 -0.000568 3.636083 5 6 0 2.511562 -0.002031 4.341121 6 6 0 3.725845 -0.002894 3.657328 7 6 0 3.740318 -0.001580 2.266709 8 6 0 2.543842 -0.000152 1.558897 9 1 0 2.573373 0.004632 0.477000 10 1 0 4.682808 -0.000067 1.732729 11 1 0 4.658829 -0.003238 4.208442 12 1 0 2.499386 -0.001619 5.424424 13 1 0 0.364838 0.001934 4.148869 14 8 0 -1.042164 0.005947 2.150417 15 6 0 -1.401070 0.065755 -0.601164 16 6 0 -2.236249 -1.170159 -0.677699 17 6 0 -1.806473 -2.406790 -0.188419 18 6 0 -2.621984 -3.527509 -0.290411 19 6 0 -3.875581 -3.423485 -0.883304 20 6 0 -4.314093 -2.194523 -1.372781 21 6 0 -3.500812 -1.076815 -1.270219 22 1 0 -3.824412 -0.113180 -1.641549 23 1 0 -5.291700 -2.111605 -1.832387 24 1 0 -4.511482 -4.297400 -0.962428 25 1 0 -2.280486 -4.480222 0.095881 26 1 0 -0.838828 -2.505895 0.285878 27 8 0 -1.804035 1.125571 -1.036497 28 1 0 0.534543 0.885227 -0.351098 29 1 0 0.548156 -0.874927 -0.360895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529154 0.000000 3 C 2.597161 1.498012 0.000000 4 C 3.867560 2.485170 1.399712 0.000000 5 C 5.015305 3.770293 2.418358 1.386311 0.000000 6 C 5.220918 4.290811 2.793656 2.408018 1.393577 7 C 4.373551 3.812344 2.419948 2.782658 2.411022 8 C 2.983504 2.544016 1.398353 2.411966 2.782412 9 H 2.617212 2.780161 2.159850 3.399409 3.864621 10 H 4.993099 4.687231 3.399760 3.865903 3.393821 11 H 6.278191 5.374317 3.877255 3.389582 2.151363 12 H 5.972547 4.628182 3.399015 2.143367 1.083372 13 H 4.164880 2.644999 2.138002 1.082278 2.155319 14 O 2.389652 1.213305 2.364295 2.788772 4.174711 15 C 1.526014 2.550603 3.932329 5.035035 6.303925 16 C 2.613304 3.352653 4.744679 5.710411 7.006768 17 C 3.015208 3.464973 4.631478 5.493501 6.704105 18 C 4.404822 4.756988 5.862731 6.586314 7.761017 19 C 5.246008 5.706166 6.960784 7.688542 8.932892 20 C 5.031089 5.643453 7.042105 7.849952 9.167621 21 C 3.876683 4.609957 6.058164 6.960625 8.294031 22 H 4.163366 4.969134 6.443743 7.369510 8.714888 23 H 5.984865 6.615204 8.045848 8.834463 10.171205 24 H 6.304553 6.710372 7.919135 8.578521 9.792905 25 H 5.028141 5.227550 6.133648 6.748990 7.812809 26 H 2.657982 2.920424 3.840169 4.706602 5.825757 27 O 2.365540 3.332269 4.662798 5.731301 6.986748 28 H 1.092077 2.145859 2.845427 4.158837 5.168438 29 H 1.093718 2.153662 2.847439 4.163277 5.169707 6 7 8 9 10 6 C 0.000000 7 C 1.390695 0.000000 8 C 2.408433 1.390163 0.000000 9 H 3.382711 2.136552 1.082310 0.000000 10 H 2.149387 1.083247 2.146018 2.454912 0.000000 11 H 1.083599 2.148021 3.390172 4.274675 2.475831 12 H 2.151008 3.392798 3.865783 4.947981 4.289049 13 H 3.396764 3.864764 3.384674 4.284887 4.947989 14 O 5.000477 4.783901 3.634470 3.984022 5.740191 15 C 6.665187 5.887537 4.498059 4.118540 6.516514 16 C 7.463346 6.764204 5.405604 5.083889 7.419746 17 C 7.153672 6.525302 5.269749 5.043886 7.182888 18 C 8.264532 7.710377 6.522879 6.329035 8.360379 19 C 9.492073 8.923784 7.674148 7.429093 9.581724 20 C 9.733748 9.106504 7.774399 7.462919 9.767500 21 C 8.812412 8.130188 6.760248 6.412334 8.783435 22 H 9.224784 8.515402 7.128134 6.740458 9.152668 23 H 10.765675 10.140618 8.795156 8.465879 10.800901 24 H 10.374897 9.847517 8.637189 8.412765 10.500758 25 H 8.294962 7.811581 6.744301 6.619601 8.440292 26 H 6.202252 5.582460 4.397930 4.240565 6.233861 27 O 7.340640 6.551449 5.187230 4.765383 7.142465 28 H 5.200062 4.232768 2.910199 2.370236 4.725905 29 H 5.196563 4.225747 2.904066 2.361609 4.716354 11 12 13 14 15 11 H 0.000000 12 H 2.478268 0.000000 13 H 4.294407 2.486634 0.000000 14 O 6.061095 4.823044 2.444071 0.000000 15 C 7.736889 7.178148 5.068069 2.775534 0.000000 16 C 8.531013 7.812019 5.606712 3.287447 1.493608 17 C 8.179827 7.471899 5.415590 3.446102 2.539327 18 C 9.255831 8.445098 6.409781 4.575892 3.807721 19 C 10.510001 9.598791 7.418721 5.384489 4.286910 20 C 10.791901 9.870883 7.563428 5.287771 3.766956 21 C 9.886761 9.054097 6.743402 4.349492 2.482341 22 H 10.305332 9.483187 7.147868 4.704690 2.643294 23 H 11.830041 10.854233 8.499347 6.197202 4.625344 24 H 11.369800 10.411431 8.269712 6.343877 5.370502 25 H 9.225543 8.443840 6.596528 5.087266 4.682430 26 H 7.202364 6.619647 4.760328 3.134837 2.777830 27 O 8.399536 7.844329 5.731893 3.462720 1.214539 28 H 6.211965 6.164719 4.588977 3.084918 2.116758 29 H 6.207763 6.167649 4.597877 3.100282 2.177635 16 17 18 19 20 16 C 0.000000 17 C 1.397626 0.000000 18 C 2.419892 1.389774 0.000000 19 C 2.794129 2.407850 1.390628 0.000000 20 C 2.418656 2.781354 2.410727 1.393639 0.000000 21 C 1.399612 2.410375 2.781773 2.407699 1.386079 22 H 2.137399 3.382944 3.863812 3.396421 2.154998 23 H 3.399325 3.864787 3.392618 2.151089 1.083434 24 H 3.877807 3.389775 2.148148 1.083678 2.151613 25 H 3.399544 2.145842 1.083285 2.149377 3.393663 26 H 2.159966 1.082181 2.134350 3.380950 3.863362 27 O 2.363455 3.632741 4.782973 5.000868 4.175704 28 H 3.465338 4.042795 5.425826 6.188492 5.834207 29 H 2.817878 2.814361 4.134120 5.132008 5.138746 21 22 23 24 25 21 C 0.000000 22 H 1.082218 0.000000 23 H 2.143386 2.486575 0.000000 24 H 3.389447 4.294295 2.478562 0.000000 25 H 3.865049 4.947063 4.289054 2.476043 0.000000 26 H 3.398509 4.284130 4.946775 4.272721 2.452029 27 O 2.790015 2.445918 4.824578 6.061713 5.738833 28 H 4.580228 4.654307 6.717167 7.259181 6.075543 29 H 4.154729 4.619490 6.148055 6.138004 4.605216 26 27 28 29 26 H 0.000000 27 O 3.983446 0.000000 28 H 3.713703 2.448772 0.000000 29 H 2.236537 3.160891 1.760234 0.000000 Stoichiometry C15H12O2 Framework group C1[X(C15H12O2)] Deg. of freedom 81 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 0.071161 1.087122 -0.563388 2 6 0 0.898640 0.337103 0.481151 3 6 0 2.331113 0.034345 0.164295 4 6 0 3.086292 -0.652767 1.121779 5 6 0 4.416289 -0.959970 0.879720 6 6 0 5.011315 -0.584766 -0.323286 7 6 0 4.270667 0.098932 -1.281425 8 6 0 2.936906 0.407370 -1.039557 9 1 0 2.376241 0.943171 -1.794519 10 1 0 4.731354 0.393643 -2.216485 11 1 0 6.051118 -0.824206 -0.512136 12 1 0 4.992936 -1.491356 1.627250 13 1 0 2.606817 -0.933941 2.050418 14 8 0 0.407997 0.002747 1.539255 15 6 0 -1.349886 1.392432 -0.098491 16 6 0 -2.394225 0.325820 -0.149083 17 6 0 -2.127009 -0.976676 -0.579730 18 6 0 -3.137892 -1.929832 -0.612627 19 6 0 -4.426733 -1.590327 -0.215801 20 6 0 -4.703104 -0.294704 0.216875 21 6 0 -3.694512 0.655476 0.250284 22 1 0 -3.888377 1.665940 0.585805 23 1 0 -5.706212 -0.029731 0.528953 24 1 0 -5.214765 -2.333778 -0.241187 25 1 0 -2.918706 -2.937526 -0.944315 26 1 0 -1.128311 -1.263283 -0.882341 27 8 0 -1.615095 2.515392 0.280627 28 1 0 0.548913 2.048053 -0.765867 29 1 0 0.071635 0.520550 -1.498917 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2035457 0.2162259 0.2032930 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 565 symmetry adapted cartesian basis functions of A symmetry. There are 531 symmetry adapted basis functions of A symmetry. 531 basis functions, 810 primitive gaussians, 565 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1057.2643241100 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 29. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 531 RedAO= T EigKep= 1.17D-06 NBF= 531 NBsUse= 530 1.00D-06 EigRej= 3.64D-07 NBFU= 530 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= 16258752. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1489. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2059 1455. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 1489. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1802 1553. Error on total polarization charges = 0.01603 SCF Done: E(RB3LYP) = -729.493565108 A.U. after 14 cycles NFock= 14 Conv=0.45D-08 -V/T= 2.0041 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.12914 -19.12489 -10.28264 -10.27604 -10.19846 Alpha occ. eigenvalues -- -10.19583 -10.19525 -10.19421 -10.19284 -10.19282 Alpha occ. eigenvalues -- -10.19027 -10.19010 -10.18945 -10.18830 -10.18689 Alpha occ. eigenvalues -- -10.18644 -10.18536 -1.06808 -1.05867 -0.87898 Alpha occ. eigenvalues -- -0.87576 -0.80088 -0.77948 -0.76735 -0.76440 Alpha occ. eigenvalues -- -0.75384 -0.66035 -0.63893 -0.62492 -0.61885 Alpha occ. eigenvalues -- -0.57998 -0.55928 -0.53402 -0.52287 -0.49123 Alpha occ. eigenvalues -- -0.48616 -0.48183 -0.47239 -0.46437 -0.45573 Alpha occ. eigenvalues -- -0.44771 -0.44075 -0.44058 -0.43317 -0.42624 Alpha occ. eigenvalues -- -0.40483 -0.39504 -0.37804 -0.37627 -0.37311 Alpha occ. eigenvalues -- -0.36926 -0.36035 -0.35796 -0.28111 -0.27739 Alpha occ. eigenvalues -- -0.27451 -0.27270 -0.27079 -0.26724 Alpha virt. eigenvalues -- -0.07842 -0.07465 -0.02955 -0.02624 -0.00405 Alpha virt. eigenvalues -- 0.00771 0.01551 0.01603 0.01949 0.02368 Alpha virt. eigenvalues -- 0.02556 0.03608 0.03843 0.04169 0.04425 Alpha virt. eigenvalues -- 0.05222 0.05627 0.05980 0.06703 0.06797 Alpha virt. eigenvalues -- 0.07637 0.07844 0.08336 0.08916 0.09402 Alpha virt. eigenvalues -- 0.10218 0.10751 0.11122 0.11753 0.12317 Alpha virt. eigenvalues -- 0.12657 0.13163 0.13311 0.13470 0.13737 Alpha virt. eigenvalues -- 0.14177 0.14682 0.14850 0.14954 0.15255 Alpha virt. eigenvalues -- 0.15853 0.16049 0.16131 0.16935 0.17287 Alpha virt. eigenvalues -- 0.17834 0.18226 0.18671 0.18926 0.19026 Alpha virt. eigenvalues -- 0.19447 0.19611 0.19842 0.20126 0.20361 Alpha virt. eigenvalues -- 0.20843 0.21091 0.21312 0.21620 0.21824 Alpha virt. eigenvalues -- 0.22483 0.22734 0.23174 0.23236 0.23408 Alpha virt. eigenvalues -- 0.24197 0.24808 0.24858 0.25794 0.25980 Alpha virt. eigenvalues -- 0.26307 0.26626 0.26854 0.27313 0.27584 Alpha virt. eigenvalues -- 0.28209 0.28369 0.29437 0.29591 0.30206 Alpha virt. eigenvalues -- 0.30544 0.30949 0.31352 0.31915 0.32165 Alpha virt. eigenvalues -- 0.32902 0.33536 0.33643 0.34280 0.34624 Alpha virt. eigenvalues -- 0.34937 0.36292 0.36651 0.38313 0.39909 Alpha virt. eigenvalues -- 0.40654 0.41959 0.42609 0.43842 0.45447 Alpha virt. eigenvalues -- 0.46257 0.46823 0.47199 0.47843 0.48221 Alpha virt. eigenvalues -- 0.49105 0.49697 0.49906 0.50521 0.50766 Alpha virt. eigenvalues -- 0.51159 0.51693 0.52007 0.52800 0.53019 Alpha virt. eigenvalues -- 0.53328 0.54080 0.54376 0.54900 0.55406 Alpha virt. eigenvalues -- 0.56492 0.57589 0.57701 0.58925 0.59737 Alpha virt. eigenvalues -- 0.60727 0.61084 0.61256 0.62075 0.62422 Alpha virt. eigenvalues -- 0.62807 0.63199 0.63633 0.63736 0.63822 Alpha virt. eigenvalues -- 0.64544 0.64887 0.65038 0.66073 0.66178 Alpha virt. eigenvalues -- 0.67229 0.68424 0.68929 0.69994 0.70251 Alpha virt. eigenvalues -- 0.70579 0.70770 0.71496 0.71812 0.72805 Alpha virt. eigenvalues -- 0.73127 0.74060 0.74806 0.75330 0.76321 Alpha virt. eigenvalues -- 0.76512 0.77367 0.77594 0.78244 0.79028 Alpha virt. eigenvalues -- 0.79584 0.79981 0.80446 0.80806 0.81069 Alpha virt. eigenvalues -- 0.81555 0.82473 0.82626 0.82974 0.83106 Alpha virt. eigenvalues -- 0.83547 0.84010 0.84832 0.85507 0.86795 Alpha virt. eigenvalues -- 0.87614 0.87864 0.88642 0.89880 0.91236 Alpha virt. eigenvalues -- 0.93690 0.96249 0.98613 0.99188 0.99376 Alpha virt. eigenvalues -- 1.00304 1.00604 1.02311 1.03686 1.03753 Alpha virt. eigenvalues -- 1.06026 1.06722 1.08559 1.09702 1.10832 Alpha virt. eigenvalues -- 1.11928 1.12827 1.13782 1.14828 1.16142 Alpha virt. eigenvalues -- 1.16430 1.17207 1.18076 1.18726 1.19334 Alpha virt. eigenvalues -- 1.20403 1.21523 1.22051 1.22608 1.23389 Alpha virt. eigenvalues -- 1.23737 1.24984 1.26377 1.28017 1.29367 Alpha virt. eigenvalues -- 1.30005 1.30288 1.31288 1.31666 1.32488 Alpha virt. eigenvalues -- 1.32788 1.33620 1.33860 1.34351 1.34520 Alpha virt. eigenvalues -- 1.34883 1.35877 1.36950 1.38213 1.38547 Alpha virt. eigenvalues -- 1.39868 1.41166 1.45392 1.47819 1.47863 Alpha virt. eigenvalues -- 1.48783 1.49985 1.50886 1.51178 1.53604 Alpha virt. eigenvalues -- 1.55267 1.56129 1.57127 1.57788 1.59900 Alpha virt. eigenvalues -- 1.60650 1.61455 1.62696 1.63697 1.64332 Alpha virt. eigenvalues -- 1.65383 1.66639 1.68073 1.69433 1.71980 Alpha virt. eigenvalues -- 1.72695 1.74439 1.75611 1.77316 1.78115 Alpha virt. eigenvalues -- 1.78692 1.80439 1.82161 1.84663 1.86074 Alpha virt. eigenvalues -- 1.91813 1.92552 1.94952 1.96125 1.97375 Alpha virt. eigenvalues -- 1.98485 2.00135 2.01987 2.04209 2.06480 Alpha virt. eigenvalues -- 2.09507 2.13849 2.16568 2.19122 2.22346 Alpha virt. eigenvalues -- 2.22710 2.23412 2.30416 2.32502 2.33148 Alpha virt. eigenvalues -- 2.33467 2.34309 2.34699 2.39764 2.41668 Alpha virt. eigenvalues -- 2.47347 2.50429 2.55646 2.58095 2.60276 Alpha virt. eigenvalues -- 2.60963 2.63878 2.64128 2.64490 2.65327 Alpha virt. eigenvalues -- 2.66187 2.66471 2.66634 2.67040 2.73502 Alpha virt. eigenvalues -- 2.73971 2.74961 2.75091 2.76497 2.76737 Alpha virt. eigenvalues -- 2.76974 2.78574 2.79080 2.81244 2.82707 Alpha virt. eigenvalues -- 2.83172 2.83265 2.83766 2.83951 2.86668 Alpha virt. eigenvalues -- 2.88763 2.90364 2.92102 2.95144 2.97185 Alpha virt. eigenvalues -- 2.97870 2.99453 3.00146 3.02052 3.07544 Alpha virt. eigenvalues -- 3.07960 3.08855 3.10194 3.11095 3.11203 Alpha virt. eigenvalues -- 3.11491 3.12525 3.13817 3.15004 3.16199 Alpha virt. eigenvalues -- 3.16465 3.19556 3.20455 3.22284 3.26526 Alpha virt. eigenvalues -- 3.27872 3.28213 3.28545 3.28855 3.29136 Alpha virt. eigenvalues -- 3.30358 3.30631 3.30939 3.31287 3.33998 Alpha virt. eigenvalues -- 3.34435 3.34893 3.37025 3.38522 3.38951 Alpha virt. eigenvalues -- 3.39760 3.41505 3.42391 3.42584 3.45574 Alpha virt. eigenvalues -- 3.46219 3.46501 3.48017 3.48208 3.49311 Alpha virt. eigenvalues -- 3.52119 3.52741 3.53699 3.54775 3.56467 Alpha virt. eigenvalues -- 3.56700 3.57278 3.57764 3.58924 3.59426 Alpha virt. eigenvalues -- 3.59820 3.61176 3.61389 3.62641 3.63687 Alpha virt. eigenvalues -- 3.63959 3.65091 3.65966 3.67337 3.69190 Alpha virt. eigenvalues -- 3.69712 3.72021 3.73559 3.74044 3.74848 Alpha virt. eigenvalues -- 3.75689 3.76026 3.76561 3.76860 3.79593 Alpha virt. eigenvalues -- 3.81044 3.83127 3.84260 3.86618 3.86998 Alpha virt. eigenvalues -- 3.89673 3.90543 3.91396 3.91850 3.92486 Alpha virt. eigenvalues -- 3.94020 3.94263 3.95147 3.97256 3.97908 Alpha virt. eigenvalues -- 4.06397 4.07200 4.09240 4.09488 4.11537 Alpha virt. eigenvalues -- 4.12984 4.16306 4.20053 4.27449 4.35470 Alpha virt. eigenvalues -- 4.41346 4.53056 4.53545 4.57565 4.59730 Alpha virt. eigenvalues -- 4.65043 4.67276 4.82025 4.82492 4.89928 Alpha virt. eigenvalues -- 4.93974 5.08258 5.12278 5.29228 5.29486 Alpha virt. eigenvalues -- 5.41721 5.44393 6.05489 6.08722 6.81767 Alpha virt. eigenvalues -- 6.82460 6.87367 6.88252 7.05302 7.06226 Alpha virt. eigenvalues -- 7.24527 7.25219 7.27896 7.31174 23.65812 Alpha virt. eigenvalues -- 23.68556 23.92753 23.95766 23.99183 24.00236 Alpha virt. eigenvalues -- 24.01126 24.05976 24.09062 24.11392 24.12662 Alpha virt. eigenvalues -- 24.14052 24.16595 24.19072 24.23886 50.03958 Alpha virt. eigenvalues -- 50.06626 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.425686 -1.372921 0.551992 -0.404671 -0.197519 0.043642 2 C -1.372921 9.900651 -4.110355 1.328500 -0.190674 0.030922 3 C 0.551992 -4.110355 10.433599 -1.476899 0.066541 -0.693886 4 C -0.404671 1.328500 -1.476899 7.986781 -0.494094 0.180998 5 C -0.197519 -0.190674 0.066541 -0.494094 6.471125 0.306200 6 C 0.043642 0.030922 -0.693886 0.180998 0.306200 5.378497 7 C -0.385135 -0.024431 0.499628 -0.935936 0.488080 0.063093 8 C 0.462436 0.031093 -0.312876 -0.726387 -0.565241 0.406649 9 H -0.006771 0.012614 -0.097389 0.021382 -0.002805 0.025121 10 H 0.003125 -0.004721 0.040177 -0.003496 0.018854 -0.085444 11 H -0.000023 -0.000103 -0.002324 0.023306 -0.074521 0.445194 12 H 0.000125 0.003031 0.016184 -0.056217 0.437744 -0.073222 13 H 0.002860 0.011640 -0.120558 0.482136 -0.061621 0.032139 14 O 0.047508 0.238234 -0.032859 0.019639 0.056333 0.006252 15 C -0.012535 -0.238155 0.170704 -0.244357 0.023095 -0.026842 16 C -0.435799 0.162162 -0.060149 0.094755 -0.024431 0.007307 17 C 0.001370 -0.024055 0.086188 0.022141 0.019706 -0.004306 18 C -0.026034 -0.000914 -0.032623 0.000247 0.010186 -0.000996 19 C -0.005191 0.006370 0.004615 0.004158 0.000824 -0.000040 20 C -0.102593 -0.001433 0.001662 -0.003433 -0.000123 -0.000044 21 C 0.021828 0.064910 0.016581 -0.008088 0.000347 -0.000647 22 H 0.008198 -0.000000 -0.000889 -0.000086 -0.000012 0.000002 23 H 0.000490 0.000012 0.000031 0.000000 0.000000 0.000000 24 H 0.000081 -0.000203 -0.000052 -0.000009 -0.000001 -0.000000 25 H 0.001825 -0.000050 -0.000206 -0.000092 -0.000034 0.000008 26 H 0.003202 -0.010095 0.001246 -0.000973 0.000261 -0.000176 27 O 0.020384 -0.069762 -0.022764 0.017112 0.002188 -0.000304 28 H 0.438088 0.003052 -0.017032 0.011028 -0.002437 0.001827 29 H 0.405135 -0.057190 0.051340 0.022127 0.006247 -0.001808 7 8 9 10 11 12 1 C -0.385135 0.462436 -0.006771 0.003125 -0.000023 0.000125 2 C -0.024431 0.031093 0.012614 -0.004721 -0.000103 0.003031 3 C 0.499628 -0.312876 -0.097389 0.040177 -0.002324 0.016184 4 C -0.935936 -0.726387 0.021382 -0.003496 0.023306 -0.056217 5 C 0.488080 -0.565241 -0.002805 0.018854 -0.074521 0.437744 6 C 0.063093 0.406649 0.025121 -0.085444 0.445194 -0.073222 7 C 7.488070 -1.088060 -0.098865 0.405882 -0.063471 0.016195 8 C -1.088060 8.170661 0.483254 -0.031535 0.014107 -0.001854 9 H -0.098865 0.483254 0.555865 -0.005067 -0.000379 0.000101 10 H 0.405882 -0.031535 -0.005067 0.560785 -0.005150 -0.000342 11 H -0.063471 0.014107 -0.000379 -0.005150 0.559886 -0.005248 12 H 0.016195 -0.001854 0.000101 -0.000342 -0.005248 0.561287 13 H -0.012500 0.006477 -0.000355 0.000089 -0.000316 -0.005294 14 O -0.033339 -0.051890 0.000296 0.000038 -0.000000 0.000171 15 C 0.198434 0.027252 -0.009615 -0.000122 -0.000014 -0.000018 16 C -0.052955 -0.111475 0.009028 -0.000067 -0.000003 0.000057 17 C 0.006268 -0.049717 -0.002913 0.000071 -0.000004 -0.000026 18 C -0.000852 0.015415 -0.000420 0.000018 -0.000001 -0.000003 19 C -0.000348 -0.005759 -0.000012 -0.000000 0.000000 -0.000000 20 C 0.000936 0.005024 -0.000012 0.000000 -0.000000 0.000000 21 C 0.007941 0.007543 -0.000523 -0.000007 0.000000 0.000001 22 H -0.000011 0.000127 -0.000000 0.000000 -0.000000 0.000000 23 H -0.000000 -0.000003 -0.000000 -0.000000 -0.000000 -0.000000 24 H 0.000000 0.000002 0.000000 -0.000000 0.000000 -0.000000 25 H -0.000023 0.000150 -0.000000 -0.000000 -0.000000 0.000000 26 H 0.000153 -0.001786 -0.000074 0.000000 -0.000000 -0.000000 27 O -0.002898 -0.020277 0.000305 0.000001 -0.000000 0.000000 28 H -0.004485 -0.000094 -0.000106 0.000007 0.000000 0.000000 29 H -0.013991 -0.027363 -0.000623 0.000009 -0.000000 0.000000 13 14 15 16 17 18 1 C 0.002860 0.047508 -0.012535 -0.435799 0.001370 -0.026034 2 C 0.011640 0.238234 -0.238155 0.162162 -0.024055 -0.000914 3 C -0.120558 -0.032859 0.170704 -0.060149 0.086188 -0.032623 4 C 0.482136 0.019639 -0.244357 0.094755 0.022141 0.000247 5 C -0.061621 0.056333 0.023095 -0.024431 0.019706 0.010186 6 C 0.032139 0.006252 -0.026842 0.007307 -0.004306 -0.000996 7 C -0.012500 -0.033339 0.198434 -0.052955 0.006268 -0.000852 8 C 0.006477 -0.051890 0.027252 -0.111475 -0.049717 0.015415 9 H -0.000355 0.000296 -0.009615 0.009028 -0.002913 -0.000420 10 H 0.000089 0.000038 -0.000122 -0.000067 0.000071 0.000018 11 H -0.000316 -0.000000 -0.000014 -0.000003 -0.000004 -0.000001 12 H -0.005294 0.000171 -0.000018 0.000057 -0.000026 -0.000003 13 H 0.529459 0.008813 -0.003097 0.001926 -0.000677 -0.000009 14 O 0.008813 8.210109 -0.000925 0.040497 -0.048604 -0.031670 15 C -0.003097 -0.000925 6.365659 -0.784942 0.414516 0.331022 16 C 0.001926 0.040497 -0.784942 7.522774 -0.803401 0.137515 17 C -0.000677 -0.048604 0.414516 -0.803401 8.105191 -1.076638 18 C -0.000009 -0.031670 0.331022 0.137515 -1.076638 7.343071 19 C -0.000017 0.006655 -0.082780 -0.597056 0.553498 -0.155288 20 C -0.000002 -0.006967 -0.059691 0.467488 -0.423747 0.519680 21 C -0.000102 0.033526 -0.469854 -0.321156 -0.456489 -0.993010 22 H 0.000000 -0.000052 -0.008159 -0.100765 -0.001404 -0.007224 23 H -0.000000 0.000003 0.002669 0.021240 -0.005649 0.020540 24 H 0.000000 0.000001 0.001725 -0.001929 0.025337 -0.073051 25 H -0.000000 0.000032 -0.001142 0.039330 -0.058249 0.427638 26 H 0.000010 -0.002870 -0.003513 -0.084497 0.438738 -0.069380 27 O 0.000038 -0.004984 0.435005 -0.063836 -0.072020 -0.008206 28 H 0.000034 -0.001872 -0.080648 -0.007783 0.006507 0.002992 29 H 0.000024 -0.001733 -0.062156 0.017847 -0.006593 -0.008077 19 20 21 22 23 24 1 C -0.005191 -0.102593 0.021828 0.008198 0.000490 0.000081 2 C 0.006370 -0.001433 0.064910 -0.000000 0.000012 -0.000203 3 C 0.004615 0.001662 0.016581 -0.000889 0.000031 -0.000052 4 C 0.004158 -0.003433 -0.008088 -0.000086 0.000000 -0.000009 5 C 0.000824 -0.000123 0.000347 -0.000012 0.000000 -0.000001 6 C -0.000040 -0.000044 -0.000647 0.000002 0.000000 -0.000000 7 C -0.000348 0.000936 0.007941 -0.000011 -0.000000 0.000000 8 C -0.005759 0.005024 0.007543 0.000127 -0.000003 0.000002 9 H -0.000012 -0.000012 -0.000523 -0.000000 -0.000000 0.000000 10 H -0.000000 0.000000 -0.000007 0.000000 -0.000000 -0.000000 11 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 12 H -0.000000 0.000000 0.000001 0.000000 -0.000000 -0.000000 13 H -0.000017 -0.000002 -0.000102 0.000000 -0.000000 0.000000 14 O 0.006655 -0.006967 0.033526 -0.000052 0.000003 0.000001 15 C -0.082780 -0.059691 -0.469854 -0.008159 0.002669 0.001725 16 C -0.597056 0.467488 -0.321156 -0.100765 0.021240 -0.001929 17 C 0.553498 -0.423747 -0.456489 -0.001404 -0.005649 0.025337 18 C -0.155288 0.519680 -0.993010 -0.007224 0.020540 -0.073051 19 C 5.424130 0.078739 0.494061 0.029276 -0.077171 0.444144 20 C 0.078739 5.885287 -0.436523 -0.070072 0.441419 -0.077701 21 C 0.494061 -0.436523 7.494955 0.486881 -0.061689 0.023113 22 H 0.029276 -0.070072 0.486881 0.532160 -0.005247 -0.000318 23 H -0.077171 0.441419 -0.061689 -0.005247 0.563241 -0.005242 24 H 0.444144 -0.077701 0.023113 -0.000318 -0.005242 0.562198 25 H -0.083393 0.019924 -0.002623 0.000086 -0.000351 -0.005123 26 H 0.023774 -0.005458 0.024046 -0.000336 0.000104 -0.000396 27 O -0.006254 0.009788 -0.000430 0.010585 0.000139 -0.000001 28 H 0.000011 0.000475 -0.003576 -0.000018 -0.000001 -0.000000 29 H 0.000880 -0.001660 0.012148 -0.000011 -0.000000 -0.000000 25 26 27 28 29 1 C 0.001825 0.003202 0.020384 0.438088 0.405135 2 C -0.000050 -0.010095 -0.069762 0.003052 -0.057190 3 C -0.000206 0.001246 -0.022764 -0.017032 0.051340 4 C -0.000092 -0.000973 0.017112 0.011028 0.022127 5 C -0.000034 0.000261 0.002188 -0.002437 0.006247 6 C 0.000008 -0.000176 -0.000304 0.001827 -0.001808 7 C -0.000023 0.000153 -0.002898 -0.004485 -0.013991 8 C 0.000150 -0.001786 -0.020277 -0.000094 -0.027363 9 H -0.000000 -0.000074 0.000305 -0.000106 -0.000623 10 H -0.000000 0.000000 0.000001 0.000007 0.000009 11 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 12 H 0.000000 -0.000000 0.000000 0.000000 0.000000 13 H -0.000000 0.000010 0.000038 0.000034 0.000024 14 O 0.000032 -0.002870 -0.004984 -0.001872 -0.001733 15 C -0.001142 -0.003513 0.435005 -0.080648 -0.062156 16 C 0.039330 -0.084497 -0.063836 -0.007783 0.017847 17 C -0.058249 0.438738 -0.072020 0.006507 -0.006593 18 C 0.427638 -0.069380 -0.008206 0.002992 -0.008077 19 C -0.083393 0.023774 -0.006254 0.000011 0.000880 20 C 0.019924 -0.005458 0.009788 0.000475 -0.001660 21 C -0.002623 0.024046 -0.000430 -0.003576 0.012148 22 H 0.000086 -0.000336 0.010585 -0.000018 -0.000011 23 H -0.000351 0.000104 0.000139 -0.000001 -0.000000 24 H -0.005123 -0.000396 -0.000001 -0.000000 -0.000000 25 H 0.562426 -0.005030 0.000033 -0.000001 -0.000006 26 H -0.005030 0.574954 0.000379 0.000307 -0.001702 27 O 0.000033 0.000379 8.232482 0.004465 0.004230 28 H -0.000001 0.000307 0.004465 0.500662 -0.030834 29 H -0.000006 -0.001702 0.004230 -0.030834 0.513918 Mulliken charges: 1 1 C -0.488780 2 C 0.311871 3 C 1.040368 4 C 0.140425 5 C -0.294215 6 C -0.040135 7 C -0.457380 8 C -0.635875 9 H 0.117963 10 H 0.106895 11 H 0.109062 12 H 0.107329 13 H 0.128902 14 O -0.450343 15 C 0.118481 16 C 0.928316 17 C -0.645037 18 C -0.323930 19 C -0.057826 20 C -0.240963 21 C 0.066835 22 H 0.127289 23 H 0.105462 24 H 0.107424 25 H 0.104872 26 H 0.119112 27 O -0.465395 28 H 0.179431 29 H 0.179840 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.129509 2 C 0.311871 3 C 1.040368 4 C 0.269328 5 C -0.186886 6 C 0.068927 7 C -0.350485 8 C -0.517911 14 O -0.450343 15 C 0.118481 16 C 0.928316 17 C -0.525925 18 C -0.219058 19 C 0.049598 20 C -0.135501 21 C 0.194124 27 O -0.465395 Electronic spatial extent (au): = 5293.9651 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4517 Y= -3.2759 Z= -3.8114 Tot= 5.5919 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.1875 YY= -103.9196 ZZ= -100.0305 XY= 6.1534 XZ= -2.1673 YZ= -3.0360 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.1917 YY= -11.5404 ZZ= -7.6513 XY= 6.1534 XZ= -2.1673 YZ= -3.0360 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.4549 YYY= -30.0498 ZZZ= -3.3715 XYY= -2.2745 XXY= -38.8421 XXZ= 4.0264 XZZ= 21.9560 YZZ= 4.8179 YYZ= -5.6181 XYZ= -14.9209 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5110.3725 YYYY= -903.0864 ZZZZ= -476.0654 XXXY= -51.1806 XXXZ= -116.7506 YYYX= 83.6236 YYYZ= -0.3083 ZZZX= -16.3317 ZZZY= -16.9730 XXYY= -1125.5607 XXZZ= -1075.4251 YYZZ= -217.0889 XXYZ= -26.7838 YYXZ= 27.3007 ZZXY= -14.1377 N-N= 1.057264324110D+03 E-N=-3.813376813941D+03 KE= 7.265129787638D+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 -0.000807184 0.000072560 -0.000009182 2 6 0.005742347 -0.000111675 -0.002194432 3 6 -0.001178549 -0.000068543 -0.000535192 4 6 -0.000392979 0.000041779 -0.000014796 5 6 -0.000423923 0.000001011 0.000924355 6 6 0.000340203 0.000001179 0.000206410 7 6 0.000155616 0.000018981 -0.000500838 8 6 -0.000050310 0.000061172 -0.001165534 9 1 0.000171719 -0.000062031 0.000102780 10 1 -0.000167141 -0.000010783 -0.000018103 11 1 -0.000113973 -0.000000507 -0.000007664 12 1 -0.000006299 -0.000008014 -0.000075177 13 1 0.000449501 -0.000041790 0.000547117 14 8 -0.004650877 0.000500812 0.002084467 15 6 0.003013361 -0.006149749 0.002224383 16 6 0.000181255 0.001386643 -0.000267068 17 6 0.001055854 -0.000191369 0.000716353 18 6 0.000349557 -0.000275231 0.000353493 19 6 -0.000263494 -0.000372676 -0.000065920 20 6 -0.000869545 0.000491765 -0.000487569 21 6 -0.000102545 0.000200309 -0.000060059 22 1 -0.000551782 -0.000365617 -0.000202585 23 1 0.000065247 -0.000023617 0.000023745 24 1 0.000041869 0.000124114 -0.000026162 25 1 0.000040263 0.000150586 -0.000069938 26 1 -0.000014183 -0.000223463 -0.000279360 27 8 -0.002208752 0.004810425 -0.001612532 28 1 0.000463846 -0.000379903 0.000318268 29 1 -0.000269102 0.000423632 0.000090738 ------------------------------------------------------------------- Cartesian Forces: Max 0.006149749 RMS 0.001353215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005509323 RMS 0.000719212 Search for a local minimum. Step number 1 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00380 0.00422 0.00546 0.00600 0.00792 Eigenvalues --- 0.00851 0.01700 0.01721 0.02116 0.02120 Eigenvalues --- 0.02160 0.02167 0.02179 0.02182 0.02191 Eigenvalues --- 0.02191 0.02201 0.02204 0.02211 0.02212 Eigenvalues --- 0.02215 0.02219 0.02231 0.02233 0.04639 Eigenvalues --- 0.06325 0.09963 0.13301 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22011 0.23475 0.23476 Eigenvalues --- 0.24992 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.29502 0.29795 0.32587 0.33057 Eigenvalues --- 0.34387 0.34574 0.35554 0.35563 0.35583 Eigenvalues --- 0.35590 0.35600 0.35605 0.35717 0.35720 Eigenvalues --- 0.35728 0.35732 0.42174 0.42210 0.42576 Eigenvalues --- 0.42611 0.46138 0.46199 0.46393 0.46417 Eigenvalues --- 0.47103 0.47130 0.47709 0.47756 0.97844 Eigenvalues --- 0.98412 RFO step: Lambda=-3.16261834D-04 EMin= 3.80297029D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06581084 RMS(Int)= 0.00110707 Iteration 2 RMS(Cart)= 0.00192762 RMS(Int)= 0.00002435 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00002435 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88968 -0.00062 0.00000 -0.00211 -0.00211 2.88757 R2 2.88375 -0.00080 0.00000 -0.00267 -0.00267 2.88108 R3 2.06373 -0.00018 0.00000 -0.00053 -0.00053 2.06320 R4 2.06683 -0.00051 0.00000 -0.00147 -0.00147 2.06536 R5 2.83083 -0.00133 0.00000 -0.00407 -0.00407 2.82676 R6 2.29281 0.00507 0.00000 0.00515 0.00515 2.29796 R7 2.64507 0.00090 0.00000 0.00199 0.00199 2.64706 R8 2.64251 0.00045 0.00000 0.00099 0.00099 2.64349 R9 2.61975 0.00008 0.00000 0.00017 0.00017 2.61992 R10 2.04521 -0.00013 0.00000 -0.00038 -0.00038 2.04483 R11 2.63348 0.00051 0.00000 0.00107 0.00107 2.63455 R12 2.04728 -0.00007 0.00000 -0.00021 -0.00021 2.04707 R13 2.62803 0.00069 0.00000 0.00144 0.00144 2.62948 R14 2.04770 -0.00010 0.00000 -0.00029 -0.00029 2.04742 R15 2.62703 0.00001 0.00000 0.00000 0.00000 2.62703 R16 2.04704 -0.00014 0.00000 -0.00039 -0.00039 2.04665 R17 2.04527 -0.00010 0.00000 -0.00028 -0.00028 2.04499 R18 2.82251 -0.00070 0.00000 -0.00211 -0.00211 2.82040 R19 2.29515 0.00551 0.00000 0.00563 0.00563 2.30078 R20 2.64113 0.00076 0.00000 0.00168 0.00169 2.64281 R21 2.64488 0.00115 0.00000 0.00256 0.00256 2.64744 R22 2.62629 0.00015 0.00000 0.00032 0.00032 2.62661 R23 2.04502 -0.00011 0.00000 -0.00032 -0.00032 2.04470 R24 2.62791 0.00072 0.00000 0.00148 0.00148 2.62938 R25 2.04711 -0.00015 0.00000 -0.00041 -0.00041 2.04670 R26 2.63360 0.00053 0.00000 0.00110 0.00110 2.63469 R27 2.04785 -0.00012 0.00000 -0.00035 -0.00035 2.04751 R28 2.61931 0.00016 0.00000 0.00034 0.00034 2.61965 R29 2.04739 -0.00007 0.00000 -0.00020 -0.00020 2.04719 R30 2.04510 -0.00009 0.00000 -0.00025 -0.00025 2.04484 A1 1.97571 -0.00034 0.00000 -0.00124 -0.00124 1.97448 A2 1.89810 -0.00048 0.00000 -0.00367 -0.00367 1.89444 A3 1.90707 0.00042 0.00000 0.00186 0.00186 1.90893 A4 1.86275 0.00083 0.00000 0.00716 0.00716 1.86991 A5 1.94403 -0.00024 0.00000 -0.00223 -0.00223 1.94180 A6 1.87238 -0.00019 0.00000 -0.00194 -0.00194 1.87045 A7 2.06247 -0.00063 0.00000 -0.00256 -0.00266 2.05981 A8 2.10836 -0.00036 0.00000 -0.00150 -0.00160 2.10675 A9 2.11234 0.00099 0.00000 0.00392 0.00381 2.11615 A10 2.06059 0.00085 0.00000 0.00337 0.00337 2.06396 A11 2.14415 -0.00112 0.00000 -0.00451 -0.00451 2.13963 A12 2.07845 0.00026 0.00000 0.00115 0.00115 2.07960 A13 2.10244 -0.00004 0.00000 -0.00009 -0.00009 2.10234 A14 2.06628 0.00073 0.00000 0.00448 0.00448 2.07077 A15 2.11446 -0.00069 0.00000 -0.00439 -0.00439 2.11007 A16 2.09520 -0.00024 0.00000 -0.00103 -0.00103 2.09417 A17 2.09308 0.00011 0.00000 0.00046 0.00046 2.09354 A18 2.09490 0.00013 0.00000 0.00057 0.00057 2.09547 A19 2.09407 0.00021 0.00000 0.00089 0.00089 2.09496 A20 2.09517 -0.00016 0.00000 -0.00079 -0.00079 2.09439 A21 2.09394 -0.00005 0.00000 -0.00010 -0.00010 2.09384 A22 2.09460 0.00011 0.00000 0.00042 0.00042 2.09502 A23 2.09667 0.00005 0.00000 0.00041 0.00041 2.09708 A24 2.09191 -0.00015 0.00000 -0.00083 -0.00083 2.09108 A25 2.10162 -0.00030 0.00000 -0.00134 -0.00134 2.10028 A26 2.10385 0.00033 0.00000 0.00178 0.00178 2.10563 A27 2.07771 -0.00003 0.00000 -0.00044 -0.00044 2.07727 A28 2.09199 -0.00028 0.00000 -0.00088 -0.00100 2.09099 A29 2.07536 0.00042 0.00000 0.00188 0.00176 2.07712 A30 2.11550 -0.00013 0.00000 -0.00030 -0.00042 2.11508 A31 2.14393 -0.00106 0.00000 -0.00430 -0.00430 2.13962 A32 2.06204 0.00100 0.00000 0.00393 0.00392 2.06596 A33 2.07721 0.00006 0.00000 0.00037 0.00037 2.07758 A34 2.10294 -0.00025 0.00000 -0.00106 -0.00106 2.10187 A35 2.10531 0.00031 0.00000 0.00169 0.00168 2.10699 A36 2.07488 -0.00005 0.00000 -0.00056 -0.00057 2.07431 A37 2.09432 0.00013 0.00000 0.00051 0.00051 2.09484 A38 2.09215 -0.00015 0.00000 -0.00076 -0.00076 2.09139 A39 2.09671 0.00001 0.00000 0.00026 0.00026 2.09696 A40 2.09365 0.00022 0.00000 0.00086 0.00086 2.09451 A41 2.09414 -0.00006 0.00000 -0.00011 -0.00011 2.09404 A42 2.09539 -0.00016 0.00000 -0.00075 -0.00075 2.09464 A43 2.09496 -0.00023 0.00000 -0.00107 -0.00107 2.09388 A44 2.09486 0.00010 0.00000 0.00043 0.00043 2.09529 A45 2.09337 0.00013 0.00000 0.00064 0.00064 2.09401 A46 2.10329 0.00006 0.00000 0.00040 0.00040 2.10369 A47 2.06554 0.00067 0.00000 0.00417 0.00417 2.06971 A48 2.11436 -0.00073 0.00000 -0.00457 -0.00457 2.10979 D1 -3.09470 -0.00034 0.00000 -0.03034 -0.03036 -3.12505 D2 0.04119 -0.00049 0.00000 -0.05739 -0.05737 -0.01618 D3 -1.02755 0.00016 0.00000 -0.02461 -0.02463 -1.05218 D4 2.10833 0.00001 0.00000 -0.05166 -0.05164 2.05670 D5 1.01111 -0.00010 0.00000 -0.02796 -0.02797 0.98313 D6 -2.13619 -0.00026 0.00000 -0.05500 -0.05498 -2.19117 D7 -1.38798 -0.00031 0.00000 -0.04683 -0.04683 -1.43481 D8 1.78114 -0.00049 0.00000 -0.07568 -0.07569 1.70544 D9 2.80767 -0.00006 0.00000 -0.04632 -0.04631 2.76136 D10 -0.30640 -0.00024 0.00000 -0.07517 -0.07518 -0.38158 D11 0.76923 -0.00019 0.00000 -0.04703 -0.04702 0.72221 D12 -2.34483 -0.00037 0.00000 -0.07588 -0.07589 -2.42072 D13 -3.14113 -0.00006 0.00000 -0.01144 -0.01146 3.13059 D14 -0.00013 -0.00006 0.00000 -0.01157 -0.01160 -0.01173 D15 0.00618 0.00010 0.00000 0.01569 0.01572 0.02190 D16 -3.13600 0.00010 0.00000 0.01556 0.01558 -3.12042 D17 3.14039 0.00000 0.00000 0.00005 0.00005 3.14044 D18 -0.00306 0.00002 0.00000 0.00111 0.00111 -0.00196 D19 -0.00064 0.00000 0.00000 0.00018 0.00018 -0.00045 D20 3.13909 0.00003 0.00000 0.00124 0.00124 3.14034 D21 -3.14039 -0.00001 0.00000 -0.00034 -0.00034 -3.14074 D22 0.00527 -0.00003 0.00000 -0.00131 -0.00131 0.00396 D23 0.00060 -0.00001 0.00000 -0.00048 -0.00048 0.00012 D24 -3.13692 -0.00003 0.00000 -0.00145 -0.00145 -3.13837 D25 0.00005 0.00001 0.00000 0.00027 0.00027 0.00032 D26 3.14070 0.00001 0.00000 0.00058 0.00057 3.14127 D27 -3.13963 -0.00002 0.00000 -0.00082 -0.00082 -3.14045 D28 0.00102 -0.00001 0.00000 -0.00052 -0.00052 0.00050 D29 0.00059 -0.00001 0.00000 -0.00043 -0.00043 0.00015 D30 3.14074 0.00000 0.00000 0.00010 0.00010 3.14084 D31 -3.14006 -0.00002 0.00000 -0.00074 -0.00074 -3.14080 D32 0.00009 -0.00000 0.00000 -0.00020 -0.00020 -0.00011 D33 -0.00062 0.00000 0.00000 0.00014 0.00014 -0.00048 D34 3.13927 0.00002 0.00000 0.00075 0.00075 3.14002 D35 -3.14077 -0.00001 0.00000 -0.00040 -0.00040 -3.14117 D36 -0.00089 0.00000 0.00000 0.00021 0.00021 -0.00068 D37 0.00002 0.00001 0.00000 0.00032 0.00032 0.00034 D38 3.13760 0.00003 0.00000 0.00128 0.00128 3.13888 D39 -3.13987 -0.00001 0.00000 -0.00029 -0.00029 -3.14016 D40 -0.00229 0.00001 0.00000 0.00067 0.00067 -0.00162 D41 0.02773 -0.00029 0.00000 -0.03541 -0.03540 -0.00767 D42 -3.11052 -0.00024 0.00000 -0.03221 -0.03220 3.14046 D43 3.14115 -0.00010 0.00000 -0.00584 -0.00585 3.13529 D44 0.00289 -0.00004 0.00000 -0.00264 -0.00265 0.00024 D45 -3.13670 0.00003 0.00000 0.00170 0.00170 -3.13500 D46 0.01704 -0.00011 0.00000 -0.00479 -0.00480 0.01224 D47 0.00153 -0.00003 0.00000 -0.00152 -0.00152 0.00001 D48 -3.12793 -0.00017 0.00000 -0.00801 -0.00801 -3.13594 D49 3.13621 -0.00003 0.00000 -0.00143 -0.00144 3.13477 D50 -0.00774 -0.00001 0.00000 -0.00094 -0.00094 -0.00868 D51 -0.00217 0.00003 0.00000 0.00165 0.00165 -0.00052 D52 3.13706 0.00004 0.00000 0.00214 0.00215 3.13921 D53 0.00051 0.00001 0.00000 0.00057 0.00057 0.00109 D54 -3.13719 -0.00006 0.00000 -0.00265 -0.00264 -3.13984 D55 3.13017 0.00015 0.00000 0.00697 0.00696 3.13714 D56 -0.00753 0.00008 0.00000 0.00375 0.00374 -0.00379 D57 -0.00193 0.00000 0.00000 0.00026 0.00026 -0.00168 D58 -3.14122 -0.00003 0.00000 -0.00145 -0.00145 3.14052 D59 3.13576 0.00007 0.00000 0.00349 0.00348 3.13925 D60 -0.00352 0.00004 0.00000 0.00178 0.00178 -0.00174 D61 0.00130 -0.00000 0.00000 -0.00013 -0.00013 0.00117 D62 -3.13857 -0.00003 0.00000 -0.00130 -0.00130 -3.13987 D63 3.14057 0.00003 0.00000 0.00158 0.00158 -3.14103 D64 0.00071 0.00001 0.00000 0.00041 0.00041 0.00112 D65 0.00077 -0.00002 0.00000 -0.00084 -0.00084 -0.00007 D66 -3.13839 -0.00003 0.00000 -0.00136 -0.00136 -3.13976 D67 3.14064 0.00001 0.00000 0.00033 0.00033 3.14097 D68 0.00148 -0.00000 0.00000 -0.00019 -0.00019 0.00128 Item Value Threshold Converged? Maximum Force 0.005509 0.000450 NO RMS Force 0.000719 0.000300 NO Maximum Displacement 0.279211 0.001800 NO RMS Displacement 0.066194 0.001200 NO Predicted change in Energy=-1.642479D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013291 0.011328 0.017073 2 6 0 -0.012514 0.054957 1.544485 3 6 0 1.307359 0.023017 2.247699 4 6 0 1.314445 0.076338 3.647432 5 6 0 2.511847 0.048293 4.345680 6 6 0 3.719817 -0.033106 3.654430 7 6 0 3.724323 -0.086035 2.263986 8 6 0 2.524325 -0.058382 1.562702 9 1 0 2.547127 -0.097842 0.481500 10 1 0 4.661655 -0.147820 1.724941 11 1 0 4.655714 -0.054335 4.199869 12 1 0 2.507819 0.090264 5.428122 13 1 0 0.368481 0.140385 4.168914 14 8 0 -1.054998 0.147994 2.163594 15 6 0 -1.413457 0.072593 -0.583081 16 6 0 -2.235250 -1.169717 -0.677171 17 6 0 -1.771169 -2.414759 -0.240881 18 6 0 -2.572096 -3.544773 -0.357161 19 6 0 -3.844144 -3.442504 -0.911647 20 6 0 -4.316725 -2.205908 -1.349077 21 6 0 -3.518197 -1.078746 -1.232579 22 1 0 -3.870771 -0.111468 -1.565702 23 1 0 -5.307620 -2.125168 -1.779436 24 1 0 -4.467477 -4.324036 -1.002846 25 1 0 -2.203540 -4.503873 -0.014621 26 1 0 -0.786850 -2.515315 0.197014 27 8 0 -1.840746 1.142473 -0.976949 28 1 0 0.534623 0.879150 -0.355350 29 1 0 0.523923 -0.878601 -0.320485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528035 0.000000 3 C 2.592286 1.495859 0.000000 4 C 3.866085 2.486697 1.400766 0.000000 5 C 5.011439 3.770827 2.419288 1.386401 0.000000 6 C 5.212334 4.288346 2.793204 2.407870 1.394145 7 C 4.362092 3.808084 2.419477 2.783487 2.412797 8 C 2.972091 2.539435 1.398876 2.414138 2.785050 9 H 2.604486 2.775796 2.161271 3.401907 3.867103 10 H 4.979685 4.682044 3.399083 3.866527 3.395350 11 H 6.268946 5.371718 3.876651 3.389150 2.151268 12 H 5.970064 4.629898 3.400105 2.143639 1.083263 13 H 4.171353 2.653315 2.141572 1.082078 2.152614 14 O 2.389850 1.216028 2.367155 2.796636 4.182562 15 C 1.524600 2.547448 3.926655 5.033757 6.300896 16 C 2.610354 3.372854 4.746321 5.731944 7.017658 17 C 3.007088 3.518508 4.648992 5.553878 6.741468 18 C 4.396976 4.808927 5.879167 6.652400 7.802136 19 C 5.240889 5.739879 6.966297 7.731655 8.956773 20 C 5.030114 5.657777 7.038127 7.866627 9.172844 21 C 3.877404 4.613804 6.050803 6.964421 8.291479 22 H 4.171380 4.958539 6.432196 7.355169 8.701022 23 H 5.985147 6.621144 8.036819 8.840208 10.167843 24 H 6.298841 6.746197 7.925380 8.626645 9.820131 25 H 5.018490 5.292857 6.159321 6.838507 7.872059 26 H 2.648528 3.003593 3.877390 4.799738 5.887692 27 O 2.367944 3.298902 4.643501 5.698840 6.962232 28 H 1.091798 2.141968 2.847095 4.156308 5.167149 29 H 1.092940 2.153464 2.832359 4.157066 5.155974 6 7 8 9 10 6 C 0.000000 7 C 1.391459 0.000000 8 C 2.409391 1.390164 0.000000 9 H 3.383324 2.136161 1.082162 0.000000 10 H 2.150150 1.083042 2.145344 2.453543 0.000000 11 H 1.083447 2.148520 3.390794 4.274845 2.476700 12 H 2.151776 3.394513 3.868312 4.950353 4.290599 13 H 3.395032 3.865448 3.388143 4.289554 4.948475 14 O 5.005421 4.786100 3.635274 3.983112 5.741084 15 C 6.657189 5.876030 4.486387 4.104706 6.502503 16 C 7.451005 6.733593 5.376398 5.036126 7.374397 17 C 7.141193 6.472846 5.220794 4.953546 7.098218 18 C 8.246990 7.647103 6.466399 6.228253 8.258427 19 C 9.470299 8.867481 7.624440 7.346834 9.495007 20 C 9.712989 9.066781 7.738882 7.409954 9.710645 21 C 8.795741 8.103427 6.735489 6.378746 8.747773 22 H 9.212651 8.506033 7.119479 6.736515 9.145051 23 H 10.742357 10.103628 8.762468 8.421338 10.750675 24 H 10.350560 9.784602 8.582723 8.322780 10.403013 25 H 8.278638 7.736207 6.678551 6.498314 8.314576 26 H 6.198800 5.524893 4.343443 4.128015 6.133987 27 O 7.331542 6.556133 5.190927 4.787367 7.158651 28 H 5.201539 4.238713 2.918357 2.388515 4.734414 29 H 5.169966 4.189296 2.867187 2.312167 4.673183 11 12 13 14 15 11 H 0.000000 12 H 2.478501 0.000000 13 H 4.291764 2.482918 0.000000 14 O 6.066265 4.832612 2.459199 0.000000 15 C 7.728360 7.177136 5.075564 2.770993 0.000000 16 C 8.515573 7.833190 5.655115 3.346536 1.492492 17 C 8.160679 7.531432 5.527491 3.586378 2.536135 18 C 9.229893 8.514020 6.535499 4.721475 3.805105 19 C 10.481167 9.644716 7.509687 5.488909 4.286269 20 C 10.766834 9.888237 7.609498 5.340278 3.769255 21 C 9.867813 9.057836 6.765255 4.371068 2.485430 22 H 10.293008 9.467876 7.135860 4.680122 2.652888 23 H 11.802900 10.859931 8.528406 6.228928 4.628814 24 H 11.337160 10.464137 8.370463 6.455262 5.369692 25 H 9.198351 8.539698 6.759170 5.263424 4.678827 26 H 7.190324 6.708828 4.915640 3.321529 2.774609 27 O 8.392602 7.812944 5.689004 3.386650 1.217518 28 H 6.213276 6.161525 4.587193 3.067012 2.120710 29 H 6.179377 6.158004 4.606213 3.117296 2.174205 16 17 18 19 20 16 C 0.000000 17 C 1.398517 0.000000 18 C 2.420075 1.389942 0.000000 19 C 2.794473 2.409027 1.391409 0.000000 20 C 2.420265 2.784164 2.412506 1.394219 0.000000 21 C 1.400966 2.412572 2.782580 2.407611 1.386258 22 H 2.141099 3.386536 3.864545 3.394745 2.152320 23 H 3.401077 3.867492 3.394294 2.151788 1.083328 24 H 3.877967 3.390576 2.148634 1.083494 2.151527 25 H 3.399496 2.145352 1.083069 2.150056 3.395138 26 H 2.161643 1.082011 2.134011 3.381695 3.866025 27 O 2.364683 3.633255 4.784275 5.003987 4.180982 28 H 3.460292 4.022389 5.405812 6.177358 5.834437 29 H 2.797322 2.762891 4.085971 5.099322 5.123634 21 22 23 24 25 21 C 0.000000 22 H 1.082084 0.000000 23 H 2.143848 2.482983 0.000000 24 H 3.389073 4.291689 2.478699 0.000000 25 H 3.865649 4.947599 4.290468 2.476761 0.000000 26 H 3.401136 4.289081 4.949336 4.272956 2.450748 27 O 2.795175 2.457641 4.831219 6.064908 5.739244 28 H 4.585656 4.674802 6.722035 7.246613 6.049014 29 H 4.148580 4.631673 6.139166 6.103337 4.547000 26 27 28 29 26 H 0.000000 27 O 3.983503 0.000000 28 H 3.684262 2.469434 0.000000 29 H 2.159807 3.179205 1.758128 0.000000 Stoichiometry C15H12O2 Framework group C1[X(C15H12O2)] Deg. of freedom 81 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 0.068485 1.013915 -0.665487 2 6 0 0.911719 0.425963 0.465070 3 6 0 2.331415 0.061495 0.166371 4 6 0 3.112894 -0.465381 1.202633 5 6 0 4.433895 -0.819956 0.976048 6 6 0 4.992966 -0.652511 -0.290066 7 6 0 4.225834 -0.129502 -1.326467 8 6 0 2.901017 0.226054 -1.100644 9 1 0 2.320262 0.633610 -1.917772 10 1 0 4.658580 0.002777 -2.310445 11 1 0 6.025488 -0.928889 -0.467186 12 1 0 5.030896 -1.226394 1.783424 13 1 0 2.664380 -0.588079 2.179707 14 8 0 0.447791 0.292950 1.581225 15 6 0 -1.350718 1.365570 -0.233506 16 6 0 -2.395949 0.301395 -0.182967 17 6 0 -2.134358 -1.028422 -0.527942 18 6 0 -3.144139 -1.981912 -0.471913 19 6 0 -4.425650 -1.616173 -0.071936 20 6 0 -4.696928 -0.293284 0.274791 21 6 0 -3.689718 0.657603 0.219507 22 1 0 -3.883459 1.688065 0.486934 23 1 0 -5.694044 -0.008049 0.587843 24 1 0 -5.212483 -2.359848 -0.029483 25 1 0 -2.930353 -3.009355 -0.739671 26 1 0 -1.143823 -1.334574 -0.837552 27 8 0 -1.608403 2.517090 0.066411 28 1 0 0.539648 1.938271 -1.005480 29 1 0 0.065202 0.323033 -1.512357 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1868778 0.2159283 0.2040407 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 565 symmetry adapted cartesian basis functions of A symmetry. There are 531 symmetry adapted basis functions of A symmetry. 531 basis functions, 810 primitive gaussians, 565 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1056.5436325819 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 29. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 531 RedAO= T EigKep= 1.18D-06 NBF= 531 NBsUse= 530 1.00D-06 EigRej= 3.69D-07 NBFU= 530 Initial guess from the checkpoint file: "/scratch/webmo-1704971/123059/Gau-1405282.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.998468 0.055312 -0.001605 0.000018 Ang= 6.34 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= 16737132. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1291. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2180 1272. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1817 1563. Error on total polarization charges = 0.01602 SCF Done: E(RB3LYP) = -729.493642458 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000423153 -0.002176290 -0.001880294 2 6 0.001420565 0.002989008 -0.000420025 3 6 -0.000950261 -0.000951676 0.000077973 4 6 -0.000073189 -0.000064507 -0.000339235 5 6 -0.000005861 0.000057623 0.000046876 6 6 0.000069690 -0.000029518 -0.000060523 7 6 0.000007869 0.000107350 0.000074878 8 6 0.000125838 -0.000048272 -0.000130095 9 1 0.000155824 -0.000013599 0.000129170 10 1 0.000014371 0.000009444 0.000024237 11 1 0.000011936 -0.000015303 -0.000010362 12 1 -0.000000737 0.000000559 -0.000050121 13 1 0.000079143 -0.000005049 0.000119228 14 8 -0.001036960 -0.001051818 0.000440537 15 6 -0.000052636 -0.000742835 0.003509856 16 6 0.000509451 0.000625188 -0.000984003 17 6 0.000050901 -0.000065999 0.000164461 18 6 -0.000258678 -0.000112565 0.000033814 19 6 0.000173625 -0.000168462 0.000072236 20 6 0.000034496 0.000182819 0.000009562 21 6 0.000157688 -0.000024460 0.000116532 22 1 -0.000050096 -0.000070836 -0.000023908 23 1 0.000043651 0.000008291 0.000036827 24 1 0.000015667 -0.000018189 0.000014719 25 1 -0.000042915 -0.000005182 0.000021157 26 1 -0.000079584 -0.000140645 -0.000088892 27 8 -0.000231521 0.000854690 -0.001255442 28 1 0.000128968 0.000215716 0.000275216 29 1 0.000205908 0.000654515 0.000075620 ------------------------------------------------------------------- Cartesian Forces: Max 0.003509856 RMS 0.000693118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001482057 RMS 0.000292415 Search for a local minimum. Step number 2 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -7.74D-05 DEPred=-1.64D-04 R= 4.71D-01 Trust test= 4.71D-01 RLast= 1.97D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00300 0.00403 0.00581 0.00792 0.00820 Eigenvalues --- 0.01377 0.01701 0.01809 0.02108 0.02117 Eigenvalues --- 0.02160 0.02166 0.02180 0.02190 0.02191 Eigenvalues --- 0.02198 0.02201 0.02204 0.02211 0.02214 Eigenvalues --- 0.02215 0.02227 0.02231 0.02234 0.04704 Eigenvalues --- 0.06343 0.09813 0.13113 0.15412 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16024 0.21448 0.22000 Eigenvalues --- 0.22000 0.22000 0.22164 0.23471 0.23552 Eigenvalues --- 0.24594 0.24994 0.25000 0.25000 0.25000 Eigenvalues --- 0.25869 0.29297 0.29726 0.32098 0.32991 Eigenvalues --- 0.34324 0.34591 0.35552 0.35562 0.35581 Eigenvalues --- 0.35588 0.35599 0.35604 0.35710 0.35721 Eigenvalues --- 0.35726 0.35731 0.42091 0.42186 0.42592 Eigenvalues --- 0.42656 0.45933 0.46163 0.46323 0.46406 Eigenvalues --- 0.47100 0.47195 0.47706 0.47751 0.87762 Eigenvalues --- 0.98167 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-2.67504673D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.10160 -0.10160 Iteration 1 RMS(Cart)= 0.05083279 RMS(Int)= 0.00054346 Iteration 2 RMS(Cart)= 0.00178126 RMS(Int)= 0.00016063 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00016063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88757 -0.00007 -0.00021 -0.00141 -0.00163 2.88594 R2 2.88108 -0.00087 -0.00027 -0.00355 -0.00383 2.87725 R3 2.06320 0.00014 -0.00005 -0.00004 -0.00009 2.06311 R4 2.06536 -0.00045 -0.00015 -0.00176 -0.00191 2.06345 R5 2.82676 -0.00053 -0.00041 -0.00352 -0.00394 2.82283 R6 2.29796 0.00103 0.00052 0.00377 0.00429 2.30225 R7 2.64706 -0.00015 0.00020 0.00097 0.00118 2.64824 R8 2.64349 0.00034 0.00010 0.00110 0.00120 2.64469 R9 2.61992 0.00005 0.00002 0.00016 0.00017 2.62009 R10 2.04483 -0.00001 -0.00004 -0.00025 -0.00029 2.04455 R11 2.63455 -0.00002 0.00011 0.00060 0.00071 2.63526 R12 2.04707 -0.00005 -0.00002 -0.00022 -0.00024 2.04683 R13 2.62948 -0.00015 0.00015 0.00065 0.00079 2.63027 R14 2.04742 0.00001 -0.00003 -0.00016 -0.00019 2.04723 R15 2.62703 0.00005 0.00000 0.00008 0.00008 2.62711 R16 2.04665 -0.00000 -0.00004 -0.00023 -0.00027 2.04638 R17 2.04499 -0.00013 -0.00003 -0.00040 -0.00043 2.04456 R18 2.82040 -0.00045 -0.00021 -0.00217 -0.00238 2.81802 R19 2.30078 0.00124 0.00057 0.00421 0.00478 2.30555 R20 2.64281 0.00037 0.00017 0.00157 0.00174 2.64455 R21 2.64744 -0.00018 0.00026 0.00127 0.00153 2.64897 R22 2.62661 0.00017 0.00003 0.00044 0.00047 2.62708 R23 2.04470 -0.00010 -0.00003 -0.00037 -0.00040 2.04430 R24 2.62938 -0.00026 0.00015 0.00051 0.00066 2.63004 R25 2.04670 -0.00000 -0.00004 -0.00025 -0.00029 2.04641 R26 2.63469 0.00009 0.00011 0.00077 0.00088 2.63558 R27 2.04751 0.00000 -0.00004 -0.00020 -0.00023 2.04727 R28 2.61965 -0.00007 0.00003 0.00008 0.00012 2.61977 R29 2.04719 -0.00005 -0.00002 -0.00022 -0.00024 2.04695 R30 2.04484 -0.00004 -0.00003 -0.00022 -0.00025 2.04459 A1 1.97448 -0.00148 -0.00013 -0.00538 -0.00551 1.96897 A2 1.89444 0.00016 -0.00037 -0.00357 -0.00393 1.89051 A3 1.90893 0.00039 0.00019 0.00266 0.00286 1.91179 A4 1.86991 0.00046 0.00073 0.00495 0.00567 1.87557 A5 1.94180 0.00078 -0.00023 0.00280 0.00257 1.94438 A6 1.87045 -0.00026 -0.00020 -0.00145 -0.00166 1.86879 A7 2.05981 0.00063 -0.00027 0.00103 -0.00032 2.05948 A8 2.10675 -0.00048 -0.00016 -0.00134 -0.00259 2.10417 A9 2.11615 -0.00013 0.00039 0.00287 0.00216 2.11831 A10 2.06396 -0.00012 0.00034 0.00166 0.00200 2.06596 A11 2.13963 0.00030 -0.00046 -0.00188 -0.00234 2.13729 A12 2.07960 -0.00018 0.00012 0.00022 0.00034 2.07993 A13 2.10234 0.00009 -0.00001 0.00019 0.00018 2.10252 A14 2.07077 0.00010 0.00046 0.00315 0.00361 2.07438 A15 2.11007 -0.00019 -0.00045 -0.00334 -0.00379 2.10628 A16 2.09417 0.00007 -0.00011 -0.00045 -0.00056 2.09361 A17 2.09354 -0.00004 0.00005 0.00018 0.00023 2.09377 A18 2.09547 -0.00003 0.00006 0.00027 0.00033 2.09580 A19 2.09496 -0.00006 0.00009 0.00031 0.00040 2.09536 A20 2.09439 0.00004 -0.00008 -0.00030 -0.00038 2.09400 A21 2.09384 0.00001 -0.00001 -0.00001 -0.00002 2.09382 A22 2.09502 0.00004 0.00004 0.00037 0.00041 2.09543 A23 2.09708 -0.00005 0.00004 0.00005 0.00009 2.09717 A24 2.09108 0.00001 -0.00008 -0.00042 -0.00051 2.09058 A25 2.10028 0.00004 -0.00014 -0.00064 -0.00077 2.09951 A26 2.10563 0.00015 0.00018 0.00167 0.00185 2.10748 A27 2.07727 -0.00018 -0.00004 -0.00103 -0.00108 2.07620 A28 2.09099 0.00017 -0.00010 -0.00018 -0.00054 2.09045 A29 2.07712 0.00010 0.00018 0.00126 0.00118 2.07830 A30 2.11508 -0.00027 -0.00004 -0.00102 -0.00132 2.11376 A31 2.13962 0.00035 -0.00044 -0.00161 -0.00205 2.13757 A32 2.06596 -0.00016 0.00040 0.00190 0.00229 2.06825 A33 2.07758 -0.00019 0.00004 -0.00026 -0.00022 2.07736 A34 2.10187 0.00006 -0.00011 -0.00040 -0.00051 2.10136 A35 2.10699 0.00012 0.00017 0.00148 0.00165 2.10864 A36 2.07431 -0.00017 -0.00006 -0.00106 -0.00113 2.07319 A37 2.09484 -0.00001 0.00005 0.00030 0.00036 2.09519 A38 2.09139 0.00004 -0.00008 -0.00030 -0.00038 2.09101 A39 2.09696 -0.00003 0.00003 -0.00000 0.00002 2.09698 A40 2.09451 -0.00006 0.00009 0.00029 0.00038 2.09489 A41 2.09404 0.00000 -0.00001 -0.00006 -0.00007 2.09397 A42 2.09464 0.00005 -0.00008 -0.00023 -0.00031 2.09433 A43 2.09388 0.00012 -0.00011 -0.00037 -0.00048 2.09340 A44 2.09529 -0.00005 0.00004 0.00018 0.00022 2.09551 A45 2.09401 -0.00007 0.00007 0.00019 0.00026 2.09427 A46 2.10369 0.00008 0.00004 0.00043 0.00047 2.10416 A47 2.06971 0.00004 0.00042 0.00272 0.00314 2.07285 A48 2.10979 -0.00012 -0.00046 -0.00315 -0.00362 2.10617 D1 -3.12505 -0.00028 -0.00308 -0.06578 -0.06881 3.08932 D2 -0.01618 0.00061 -0.00583 0.02221 0.01632 0.00014 D3 -1.05218 -0.00051 -0.00250 -0.06530 -0.06774 -1.11992 D4 2.05670 0.00038 -0.00525 0.02268 0.01739 2.07408 D5 0.98313 -0.00052 -0.00284 -0.06758 -0.07036 0.91277 D6 -2.19117 0.00037 -0.00559 0.02041 0.01477 -2.17641 D7 -1.43481 -0.00024 -0.00476 -0.03421 -0.03898 -1.47379 D8 1.70544 0.00032 -0.00769 0.00926 0.00158 1.70702 D9 2.76136 0.00014 -0.00471 -0.02987 -0.03457 2.72678 D10 -0.38158 0.00070 -0.00764 0.01360 0.00598 -0.37560 D11 0.72221 -0.00024 -0.00478 -0.03257 -0.03736 0.68485 D12 -2.42072 0.00032 -0.00771 0.01090 0.00319 -2.41753 D13 3.13059 0.00043 -0.00116 0.04530 0.04419 -3.10840 D14 -0.01173 0.00047 -0.00118 0.04687 0.04575 0.03403 D15 0.02190 -0.00046 0.00160 -0.04311 -0.04157 -0.01967 D16 -3.12042 -0.00041 0.00158 -0.04153 -0.04001 3.12276 D17 3.14044 0.00006 0.00001 0.00200 0.00200 -3.14074 D18 -0.00196 0.00003 0.00011 0.00196 0.00208 0.00012 D19 -0.00045 0.00002 0.00002 0.00048 0.00050 0.00004 D20 3.14034 -0.00001 0.00013 0.00044 0.00057 3.14091 D21 -3.14074 -0.00007 -0.00003 -0.00249 -0.00252 3.13993 D22 0.00396 -0.00004 -0.00013 -0.00230 -0.00243 0.00153 D23 0.00012 -0.00002 -0.00005 -0.00090 -0.00094 -0.00082 D24 -3.13837 0.00000 -0.00015 -0.00070 -0.00085 -3.13922 D25 0.00032 -0.00001 0.00003 -0.00009 -0.00006 0.00025 D26 3.14127 -0.00001 0.00006 0.00010 0.00016 3.14143 D27 -3.14045 0.00001 -0.00008 -0.00006 -0.00014 -3.14060 D28 0.00050 0.00001 -0.00005 0.00013 0.00008 0.00058 D29 0.00015 0.00001 -0.00004 0.00012 0.00007 0.00023 D30 3.14084 0.00001 0.00001 0.00027 0.00028 3.14112 D31 -3.14080 0.00001 -0.00007 -0.00008 -0.00015 -3.14095 D32 -0.00011 0.00001 -0.00002 0.00007 0.00005 -0.00006 D33 -0.00048 -0.00002 0.00001 -0.00054 -0.00052 -0.00100 D34 3.14002 -0.00000 0.00008 0.00024 0.00032 3.14034 D35 -3.14117 -0.00002 -0.00004 -0.00069 -0.00073 3.14129 D36 -0.00068 -0.00000 0.00002 0.00009 0.00012 -0.00056 D37 0.00034 0.00003 0.00003 0.00093 0.00096 0.00130 D38 3.13888 0.00000 0.00013 0.00075 0.00088 3.13976 D39 -3.14016 0.00001 -0.00003 0.00015 0.00012 -3.14004 D40 -0.00162 -0.00001 0.00007 -0.00003 0.00004 -0.00158 D41 -0.00767 0.00043 -0.00360 0.01776 0.01415 0.00648 D42 3.14046 0.00026 -0.00327 0.01296 0.00967 -3.13306 D43 3.13529 -0.00014 -0.00059 -0.02667 -0.02725 3.10804 D44 0.00024 -0.00032 -0.00027 -0.03148 -0.03173 -0.03149 D45 -3.13500 -0.00020 0.00017 -0.00594 -0.00576 -3.14076 D46 0.01224 -0.00015 -0.00049 -0.00848 -0.00896 0.00327 D47 0.00001 -0.00003 -0.00015 -0.00109 -0.00124 -0.00124 D48 -3.13594 0.00002 -0.00081 -0.00363 -0.00445 -3.14039 D49 3.13477 0.00017 -0.00015 0.00498 0.00484 3.13961 D50 -0.00868 0.00014 -0.00010 0.00443 0.00434 -0.00434 D51 -0.00052 -0.00000 0.00017 0.00036 0.00052 0.00001 D52 3.13921 -0.00003 0.00022 -0.00020 0.00002 3.13923 D53 0.00109 0.00004 0.00006 0.00123 0.00129 0.00237 D54 -3.13984 0.00004 -0.00027 -0.00043 -0.00070 -3.14053 D55 3.13714 -0.00001 0.00071 0.00373 0.00444 3.14157 D56 -0.00379 -0.00000 0.00038 0.00208 0.00245 -0.00133 D57 -0.00168 -0.00002 0.00003 -0.00062 -0.00059 -0.00227 D58 3.14052 0.00000 -0.00015 -0.00081 -0.00096 3.13957 D59 3.13925 -0.00003 0.00035 0.00104 0.00139 3.14064 D60 -0.00174 -0.00001 0.00018 0.00085 0.00103 -0.00071 D61 0.00117 -0.00001 -0.00001 -0.00011 -0.00013 0.00104 D62 -3.13987 0.00003 -0.00013 0.00025 0.00012 -3.13975 D63 -3.14103 -0.00003 0.00016 0.00008 0.00024 -3.14079 D64 0.00112 0.00001 0.00004 0.00044 0.00048 0.00159 D65 -0.00007 0.00002 -0.00009 0.00024 0.00016 0.00009 D66 -3.13976 0.00005 -0.00014 0.00080 0.00066 -3.13909 D67 3.14097 -0.00002 0.00003 -0.00012 -0.00008 3.14089 D68 0.00128 0.00002 -0.00002 0.00044 0.00042 0.00170 Item Value Threshold Converged? Maximum Force 0.001482 0.000450 NO RMS Force 0.000292 0.000300 YES Maximum Displacement 0.226849 0.001800 NO RMS Displacement 0.051152 0.001200 NO Predicted change in Energy=-1.378378D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029453 0.063555 0.012236 2 6 0 -0.023826 0.154164 1.536708 3 6 0 1.290580 0.059072 2.240031 4 6 0 1.300844 0.100583 3.640767 5 6 0 2.496461 0.016843 4.337800 6 6 0 3.699558 -0.109357 3.644032 7 6 0 3.700936 -0.151022 2.252778 8 6 0 2.502884 -0.068106 1.552442 9 1 0 2.524839 -0.100554 0.471218 10 1 0 4.634310 -0.247815 1.712305 11 1 0 4.634012 -0.174378 4.188281 12 1 0 2.494966 0.049906 5.420431 13 1 0 0.360757 0.199650 4.167064 14 8 0 -1.069229 0.244929 2.155699 15 6 0 -1.433222 0.100982 -0.576210 16 6 0 -2.230418 -1.155749 -0.670438 17 6 0 -1.742037 -2.390304 -0.227962 18 6 0 -2.522292 -3.535655 -0.337539 19 6 0 -3.796440 -3.460377 -0.892399 20 6 0 -4.292951 -2.235118 -1.336662 21 6 0 -3.515743 -1.092474 -1.226231 22 1 0 -3.890009 -0.135486 -1.564934 23 1 0 -5.285199 -2.175569 -1.767037 24 1 0 -4.402786 -4.353989 -0.978966 25 1 0 -2.135186 -4.485850 0.008845 26 1 0 -0.754733 -2.472200 0.206558 27 8 0 -1.869912 1.157864 -1.001435 28 1 0 0.515125 0.922566 -0.384565 29 1 0 0.510779 -0.831704 -0.302358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527173 0.000000 3 C 2.589513 1.493776 0.000000 4 C 3.864880 2.486903 1.401389 0.000000 5 C 5.009284 3.770519 2.420034 1.386494 0.000000 6 C 5.208201 4.286472 2.793342 2.407885 1.394519 7 C 4.356819 3.805226 2.419529 2.783928 2.413763 8 C 2.966867 2.536516 1.399512 2.415462 2.786660 9 H 2.600385 2.774138 2.162770 3.403625 3.868467 10 H 4.973718 4.678745 3.399001 3.866826 3.396125 11 H 6.264493 5.369752 3.876689 3.389009 2.151289 12 H 5.968370 4.630170 3.400819 2.143757 1.083137 13 H 4.175330 2.658711 2.144245 1.081927 2.150302 14 O 2.389239 1.218301 2.368619 2.800627 4.186613 15 C 1.522575 2.540404 3.918172 5.025736 6.292613 16 C 2.607104 3.384733 4.726949 5.712677 6.985757 17 C 3.002010 3.541275 4.613806 5.516404 6.678728 18 C 4.392140 4.834242 5.839857 6.607989 7.724436 19 C 5.237046 5.761778 6.933716 7.694956 8.890818 20 C 5.028005 5.673655 7.016542 7.843523 9.130551 21 C 3.876134 4.624005 6.036702 6.950581 8.266536 22 H 4.175042 4.965023 6.430717 7.355271 8.697843 23 H 5.983507 6.635092 8.018173 8.820498 10.130644 24 H 6.294697 6.769590 7.889960 8.585834 9.745347 25 H 5.013104 5.321836 6.113133 6.784729 7.776005 26 H 2.644588 3.033366 3.837403 4.757983 5.816593 27 O 2.369036 3.295091 4.658665 5.720278 6.991035 28 H 1.091750 2.138271 2.869749 4.182859 5.200649 29 H 1.091930 2.154044 2.804518 4.128148 5.118010 6 7 8 9 10 6 C 0.000000 7 C 1.391878 0.000000 8 C 2.410079 1.390207 0.000000 9 H 3.383310 2.135347 1.081934 0.000000 10 H 2.150466 1.082898 2.144955 2.451908 0.000000 11 H 1.083347 2.148802 3.391261 4.274415 2.477066 12 H 2.152208 3.395402 3.869797 4.951589 4.291344 13 H 3.393617 3.865780 3.390670 4.293326 4.948669 14 O 5.008192 4.787554 3.636193 3.984239 5.741930 15 C 6.648316 5.867389 4.478021 4.099264 6.494144 16 C 7.407712 6.688470 5.341190 5.002928 7.322998 17 C 7.057338 6.387051 5.155753 4.892652 7.000907 18 C 8.142717 7.542814 6.391268 6.158534 8.138102 19 C 9.380753 8.778076 7.560835 7.287416 9.390558 20 C 9.654345 9.007206 7.695858 7.369332 9.640621 21 C 8.760510 8.066616 6.707773 6.352469 8.704700 22 H 9.205191 8.496918 7.112781 6.730335 9.133287 23 H 10.689937 10.050290 8.724367 8.385235 10.687316 24 H 10.248755 9.683977 8.512643 8.257526 10.284586 25 H 8.149388 7.608305 6.588691 6.415641 8.166321 26 H 6.102455 5.424746 4.266513 4.055902 6.021374 27 O 7.362419 6.583118 5.210243 4.802724 7.186461 28 H 5.237850 4.272887 2.946966 2.412071 4.768054 29 H 5.124850 4.143568 2.826985 2.278034 4.626370 11 12 13 14 15 11 H 0.000000 12 H 2.478712 0.000000 13 H 4.289645 2.479556 0.000000 14 O 6.069116 4.837354 2.468299 0.000000 15 C 7.719296 7.168889 5.072154 2.759808 0.000000 16 C 8.467033 7.802662 5.652674 3.361147 1.491233 17 C 8.066445 7.470687 5.517777 3.616485 2.534393 18 C 9.110100 8.437022 6.523490 4.756095 3.803704 19 C 10.377072 9.578919 7.501750 5.518865 4.285797 20 C 10.698706 9.846596 7.607634 5.360933 3.770107 21 C 9.827428 9.033923 6.766422 4.383096 2.486716 22 H 10.283965 9.465601 7.144028 4.684509 2.658815 23 H 11.741437 10.823281 8.528309 6.246685 4.630171 24 H 11.217545 10.388723 8.361136 6.487586 5.369105 25 H 9.048676 8.443735 6.743474 5.303350 4.676973 26 H 7.083267 6.641237 4.905987 3.358698 2.773868 27 O 8.426687 7.843475 5.710293 3.382609 1.220046 28 H 6.251355 6.195101 4.611265 3.069579 2.123154 29 H 6.131800 6.120829 4.589329 3.114099 2.173485 16 17 18 19 20 16 C 0.000000 17 C 1.399437 0.000000 18 C 2.420736 1.390192 0.000000 19 C 2.795174 2.409793 1.391758 0.000000 20 C 2.421350 2.785760 2.413478 1.394686 0.000000 21 C 1.401774 2.413904 2.783137 2.407737 1.386321 22 H 2.143666 3.389024 3.865010 3.393517 2.150100 23 H 3.402095 3.868961 3.395137 2.152238 1.083202 24 H 3.878544 3.391113 2.148804 1.083370 2.151655 25 H 3.400010 2.145218 1.082915 2.150256 3.395899 26 H 2.163288 1.081797 2.133364 3.381743 3.867392 27 O 2.364810 3.633745 4.784921 5.005152 4.182801 28 H 3.455304 4.011784 5.394798 6.169090 5.830528 29 H 2.784717 2.740429 4.063509 5.080375 5.110301 21 22 23 24 25 21 C 0.000000 22 H 1.081952 0.000000 23 H 2.143955 2.479786 0.000000 24 H 3.389021 4.289763 2.478956 0.000000 25 H 3.866051 4.947914 4.291123 2.476927 0.000000 26 H 3.402897 4.292829 4.950575 4.272574 2.449393 27 O 2.797018 2.463955 4.833436 6.066009 5.739559 28 H 4.584395 4.681661 6.719630 7.237485 6.035718 29 H 4.139374 4.630956 6.127367 6.083372 4.522252 26 27 28 29 26 H 0.000000 27 O 3.985002 0.000000 28 H 3.672384 2.474732 0.000000 29 H 2.133482 3.180374 1.756201 0.000000 Stoichiometry C15H12O2 Framework group C1[X(C15H12O2)] Deg. of freedom 81 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 0.063584 1.026797 -0.691872 2 6 0 0.924890 0.535697 0.469691 3 6 0 2.324063 0.105331 0.172254 4 6 0 3.108099 -0.384795 1.225322 5 6 0 4.412835 -0.795302 0.998360 6 6 0 4.952757 -0.721349 -0.285267 7 6 0 4.183078 -0.235624 -1.338352 8 6 0 2.874383 0.175509 -1.112603 9 1 0 2.292746 0.551702 -1.943721 10 1 0 4.601035 -0.176376 -2.335583 11 1 0 5.972325 -1.041594 -0.462934 12 1 0 5.011617 -1.172661 1.818266 13 1 0 2.677706 -0.436204 2.216627 14 8 0 0.459399 0.447883 1.592127 15 6 0 -1.359418 1.365828 -0.269545 16 6 0 -2.385453 0.286572 -0.190598 17 6 0 -2.094086 -1.050157 -0.485025 18 6 0 -3.084672 -2.021666 -0.398183 19 6 0 -4.376326 -1.667938 -0.019376 20 6 0 -4.677647 -0.338650 0.276176 21 6 0 -3.689747 0.630215 0.191103 22 1 0 -3.909850 1.664535 0.419925 23 1 0 -5.682335 -0.062976 0.572711 24 1 0 -5.147863 -2.425655 0.046108 25 1 0 -2.848352 -3.053358 -0.627247 26 1 0 -1.097153 -1.347760 -0.781407 27 8 0 -1.648927 2.528772 -0.040941 28 1 0 0.512904 1.938334 -1.090784 29 1 0 0.075418 0.285974 -1.493964 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1565934 0.2183797 0.2056210 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 565 symmetry adapted cartesian basis functions of A symmetry. There are 531 symmetry adapted basis functions of A symmetry. 531 basis functions, 810 primitive gaussians, 565 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1057.0395885731 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 29. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 531 RedAO= T EigKep= 1.19D-06 NBF= 531 NBsUse= 530 1.00D-06 EigRej= 3.86D-07 NBFU= 530 Initial guess from the checkpoint file: "/scratch/webmo-1704971/123059/Gau-1405282.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999735 0.022953 -0.000383 -0.001893 Ang= 2.64 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= 16202928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1083. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 1662 751. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2028. Iteration 1 A^-1*A deviation from orthogonality is 3.63D-15 for 2207 1650. Error on total polarization charges = 0.01586 SCF Done: E(RB3LYP) = -729.493420588 A.U. after 11 cycles NFock= 11 Conv=0.55D-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 -0.000301828 0.001933097 0.000007260 2 6 -0.001782239 -0.008241474 0.001290526 3 6 -0.000211921 0.002286996 0.000505024 4 6 0.000292312 0.000147820 -0.000352118 5 6 0.000284637 -0.000187826 -0.000553484 6 6 -0.000157434 0.000046871 -0.000180823 7 6 -0.000136826 -0.000158046 0.000394391 8 6 0.000191222 0.000347230 0.000728752 9 1 -0.000024943 0.000151271 0.000060657 10 1 0.000128116 -0.000023907 0.000027634 11 1 0.000092816 0.000009935 -0.000009248 12 1 0.000003562 -0.000018641 0.000007609 13 1 -0.000220454 0.000069110 -0.000233426 14 8 0.001707416 0.002811855 -0.000966499 15 6 0.000329656 0.001791062 -0.003440456 16 6 -0.000348222 0.000044822 0.000783787 17 6 -0.000828961 -0.000034402 -0.000141461 18 6 -0.000385354 0.000101976 -0.000402876 19 6 0.000290944 0.000100720 0.000139551 20 6 0.000662914 -0.000200944 0.000210042 21 6 0.000231335 -0.000159303 0.000297789 22 1 0.000286269 0.000172340 0.000103317 23 1 0.000002974 0.000020388 -0.000000318 24 1 -0.000025741 -0.000094691 0.000054848 25 1 -0.000037174 -0.000112483 0.000048816 26 1 -0.000130646 -0.000004426 0.000161538 27 8 0.000233127 -0.001559030 0.001729321 28 1 -0.000177188 0.000410539 -0.000736857 29 1 0.000031630 0.000349142 0.000466702 ------------------------------------------------------------------- Cartesian Forces: Max 0.008241474 RMS 0.001175034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002035640 RMS 0.000517145 Search for a local minimum. Step number 3 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 2.22D-04 DEPred=-1.38D-04 R=-1.61D+00 Trust test=-1.61D+00 RLast= 1.71D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Eigenvalues --- 0.00333 0.00476 0.00624 0.00789 0.00865 Eigenvalues --- 0.01700 0.01748 0.02061 0.02113 0.02154 Eigenvalues --- 0.02160 0.02176 0.02182 0.02191 0.02192 Eigenvalues --- 0.02200 0.02202 0.02210 0.02213 0.02215 Eigenvalues --- 0.02220 0.02231 0.02233 0.03463 0.04779 Eigenvalues --- 0.06350 0.09637 0.13050 0.14657 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16031 0.20463 0.22000 Eigenvalues --- 0.22000 0.22000 0.22129 0.23466 0.23567 Eigenvalues --- 0.24239 0.24980 0.24995 0.25000 0.25014 Eigenvalues --- 0.26930 0.29028 0.29764 0.31761 0.32977 Eigenvalues --- 0.34297 0.34647 0.35553 0.35563 0.35579 Eigenvalues --- 0.35588 0.35601 0.35605 0.35705 0.35723 Eigenvalues --- 0.35726 0.35732 0.41995 0.42185 0.42595 Eigenvalues --- 0.42676 0.45721 0.46162 0.46390 0.46483 Eigenvalues --- 0.47100 0.47273 0.47705 0.47751 0.81102 Eigenvalues --- 0.98161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-5.33731980D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.32835 0.37927 0.29238 Iteration 1 RMS(Cart)= 0.04161451 RMS(Int)= 0.00041482 Iteration 2 RMS(Cart)= 0.00118929 RMS(Int)= 0.00002387 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00002387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88594 0.00054 0.00171 -0.00097 0.00074 2.88668 R2 2.87725 -0.00007 0.00335 -0.00366 -0.00031 2.87694 R3 2.06311 0.00050 0.00022 0.00033 0.00055 2.06365 R4 2.06345 -0.00041 0.00171 -0.00210 -0.00038 2.06306 R5 2.82283 0.00024 0.00383 -0.00341 0.00042 2.82325 R6 2.30225 -0.00175 -0.00439 0.00341 -0.00098 2.30128 R7 2.64824 -0.00071 -0.00137 0.00061 -0.00077 2.64747 R8 2.64469 -0.00009 -0.00110 0.00107 -0.00003 2.64467 R9 2.62009 0.00005 -0.00017 0.00019 0.00002 2.62011 R10 2.04455 0.00008 0.00030 -0.00019 0.00011 2.04465 R11 2.63526 -0.00036 -0.00079 0.00042 -0.00037 2.63489 R12 2.04683 0.00001 0.00022 -0.00022 0.00000 2.04684 R13 2.63027 -0.00061 -0.00095 0.00034 -0.00062 2.62965 R14 2.04723 0.00008 0.00021 -0.00011 0.00010 2.04733 R15 2.62711 0.00000 -0.00005 0.00008 0.00003 2.62714 R16 2.04638 0.00010 0.00030 -0.00017 0.00013 2.04651 R17 2.04456 -0.00006 0.00037 -0.00046 -0.00008 2.04447 R18 2.81802 0.00020 0.00221 -0.00205 0.00017 2.81819 R19 2.30555 -0.00204 -0.00485 0.00378 -0.00108 2.30447 R20 2.64455 -0.00010 -0.00166 0.00155 -0.00011 2.64444 R21 2.64897 -0.00092 -0.00177 0.00079 -0.00098 2.64798 R22 2.62708 -0.00000 -0.00041 0.00045 0.00004 2.62712 R23 2.04430 -0.00006 0.00037 -0.00042 -0.00005 2.04425 R24 2.63004 -0.00073 -0.00087 0.00014 -0.00073 2.62931 R25 2.04641 0.00010 0.00032 -0.00019 0.00013 2.04654 R26 2.63558 -0.00031 -0.00091 0.00062 -0.00030 2.63528 R27 2.04727 0.00009 0.00026 -0.00014 0.00012 2.04739 R28 2.61977 -0.00014 -0.00018 0.00001 -0.00017 2.61960 R29 2.04695 -0.00000 0.00022 -0.00022 -0.00000 2.04695 R30 2.04459 0.00002 0.00024 -0.00021 0.00003 2.04462 A1 1.96897 -0.00073 0.00406 -0.00635 -0.00229 1.96668 A2 1.89051 0.00098 0.00371 -0.00172 0.00198 1.89248 A3 1.91179 -0.00037 -0.00246 0.00173 -0.00073 1.91105 A4 1.87557 -0.00056 -0.00590 0.00380 -0.00210 1.87348 A5 1.94438 0.00077 -0.00108 0.00388 0.00280 1.94718 A6 1.86879 -0.00005 0.00168 -0.00123 0.00046 1.86924 A7 2.05948 0.00161 0.00100 0.00207 0.00293 2.06241 A8 2.10417 -0.00071 0.00221 -0.00270 -0.00062 2.10354 A9 2.11831 -0.00080 -0.00257 0.00151 -0.00119 2.11712 A10 2.06596 -0.00037 -0.00233 0.00135 -0.00098 2.06498 A11 2.13729 0.00077 0.00289 -0.00117 0.00173 2.13902 A12 2.07993 -0.00040 -0.00056 -0.00019 -0.00075 2.07918 A13 2.10252 0.00011 -0.00009 0.00030 0.00021 2.10273 A14 2.07438 -0.00037 -0.00373 0.00266 -0.00107 2.07331 A15 2.10628 0.00026 0.00383 -0.00296 0.00086 2.10715 A16 2.09361 0.00023 0.00068 -0.00022 0.00046 2.09407 A17 2.09377 -0.00010 -0.00029 0.00008 -0.00021 2.09356 A18 2.09580 -0.00012 -0.00039 0.00014 -0.00025 2.09555 A19 2.09536 -0.00022 -0.00053 0.00007 -0.00046 2.09490 A20 2.09400 0.00017 0.00049 -0.00009 0.00040 2.09440 A21 2.09382 0.00005 0.00004 0.00002 0.00007 2.09389 A22 2.09543 -0.00005 -0.00040 0.00032 -0.00008 2.09535 A23 2.09717 -0.00006 -0.00018 -0.00006 -0.00024 2.09694 A24 2.09058 0.00011 0.00058 -0.00027 0.00032 2.09089 A25 2.09951 0.00033 0.00091 -0.00028 0.00063 2.10013 A26 2.10748 -0.00020 -0.00176 0.00145 -0.00031 2.10717 A27 2.07620 -0.00013 0.00085 -0.00117 -0.00032 2.07588 A28 2.09045 0.00063 0.00066 0.00042 0.00112 2.09157 A29 2.07830 -0.00024 -0.00131 0.00100 -0.00025 2.07804 A30 2.11376 -0.00035 0.00101 -0.00144 -0.00038 2.11338 A31 2.13757 0.00119 0.00264 -0.00046 0.00218 2.13975 A32 2.06825 -0.00086 -0.00269 0.00108 -0.00161 2.06665 A33 2.07736 -0.00033 0.00004 -0.00061 -0.00057 2.07679 A34 2.10136 0.00027 0.00066 -0.00009 0.00056 2.10192 A35 2.10864 -0.00009 -0.00160 0.00141 -0.00018 2.10846 A36 2.07319 -0.00018 0.00092 -0.00131 -0.00039 2.07280 A37 2.09519 -0.00006 -0.00039 0.00026 -0.00013 2.09506 A38 2.09101 0.00010 0.00048 -0.00017 0.00030 2.09131 A39 2.09698 -0.00004 -0.00009 -0.00009 -0.00017 2.09681 A40 2.09489 -0.00024 -0.00051 0.00003 -0.00048 2.09441 A41 2.09397 0.00007 0.00008 -0.00001 0.00007 2.09404 A42 2.09433 0.00017 0.00043 -0.00002 0.00041 2.09473 A43 2.09340 0.00027 0.00063 -0.00010 0.00054 2.09394 A44 2.09551 -0.00011 -0.00027 0.00008 -0.00020 2.09531 A45 2.09427 -0.00016 -0.00036 0.00002 -0.00034 2.09393 A46 2.10416 0.00009 -0.00044 0.00052 0.00008 2.10424 A47 2.07285 -0.00040 -0.00333 0.00218 -0.00115 2.07170 A48 2.10617 0.00031 0.00377 -0.00270 0.00107 2.10724 D1 3.08932 0.00150 0.05509 -0.00440 0.05067 3.13998 D2 0.00014 -0.00082 0.00581 -0.02342 -0.01757 -0.01743 D3 -1.11992 0.00101 0.05270 -0.00469 0.04797 -1.07195 D4 2.07408 -0.00131 0.00342 -0.02371 -0.02026 2.05382 D5 0.91277 0.00130 0.05544 -0.00618 0.04922 0.96200 D6 -2.17641 -0.00102 0.00616 -0.02520 -0.01901 -2.19542 D7 -1.47379 0.00096 0.03987 -0.00253 0.03736 -1.43643 D8 1.70702 -0.00003 0.02107 -0.00204 0.01903 1.72605 D9 2.72678 0.00055 0.03676 0.00089 0.03765 2.76443 D10 -0.37560 -0.00044 0.01796 0.00138 0.01932 -0.35627 D11 0.68485 0.00052 0.03884 -0.00204 0.03681 0.72166 D12 -2.41753 -0.00048 0.02004 -0.00156 0.01849 -2.39904 D13 -3.10840 -0.00100 -0.02633 -0.00298 -0.02937 -3.13777 D14 0.03403 -0.00098 -0.02734 -0.00118 -0.02857 0.00546 D15 -0.01967 0.00134 0.02332 0.01607 0.03944 0.01977 D16 3.12276 0.00136 0.02231 0.01788 0.04024 -3.12018 D17 -3.14074 -0.00013 -0.00136 0.00043 -0.00093 3.14152 D18 0.00012 -0.00005 -0.00172 0.00135 -0.00038 -0.00025 D19 0.00004 -0.00015 -0.00039 -0.00131 -0.00170 -0.00166 D20 3.14091 -0.00007 -0.00074 -0.00040 -0.00115 3.13976 D21 3.13993 0.00013 0.00179 -0.00091 0.00088 3.14081 D22 0.00153 0.00009 0.00201 -0.00118 0.00084 0.00236 D23 -0.00082 0.00015 0.00077 0.00091 0.00168 0.00086 D24 -3.13922 0.00011 0.00100 0.00065 0.00164 -3.13758 D25 0.00025 0.00007 -0.00004 0.00077 0.00073 0.00098 D26 3.14143 0.00006 -0.00028 0.00087 0.00059 -3.14116 D27 -3.14060 -0.00001 0.00034 -0.00016 0.00017 -3.14043 D28 0.00058 -0.00002 0.00010 -0.00006 0.00003 0.00061 D29 0.00023 0.00001 0.00008 0.00019 0.00027 0.00050 D30 3.14112 -0.00001 -0.00022 0.00010 -0.00012 3.14100 D31 -3.14095 0.00001 0.00032 0.00009 0.00041 -3.14054 D32 -0.00006 -0.00001 0.00002 -0.00000 0.00002 -0.00003 D33 -0.00100 -0.00000 0.00031 -0.00059 -0.00028 -0.00128 D34 3.14034 -0.00003 -0.00043 -0.00011 -0.00054 3.13980 D35 3.14129 0.00002 0.00060 -0.00050 0.00011 3.14139 D36 -0.00056 -0.00001 -0.00014 -0.00001 -0.00015 -0.00071 D37 0.00130 -0.00007 -0.00074 0.00003 -0.00071 0.00060 D38 3.13976 -0.00004 -0.00096 0.00030 -0.00067 3.13909 D39 -3.14004 -0.00005 0.00000 -0.00045 -0.00045 -3.14049 D40 -0.00158 -0.00001 -0.00022 -0.00019 -0.00041 -0.00199 D41 0.00648 -0.00030 0.00085 0.00111 0.00197 0.00844 D42 -3.13306 -0.00038 0.00292 -0.00484 -0.00191 -3.13497 D43 3.10804 0.00072 0.02001 0.00067 0.02067 3.12872 D44 -0.03149 0.00063 0.02209 -0.00528 0.01680 -0.01469 D45 -3.14076 0.00001 0.00337 -0.00578 -0.00241 3.14001 D46 0.00327 0.00006 0.00742 -0.00788 -0.00046 0.00282 D47 -0.00124 0.00010 0.00128 0.00020 0.00148 0.00025 D48 -3.14039 0.00015 0.00533 -0.00190 0.00344 -3.13695 D49 3.13961 -0.00001 -0.00283 0.00488 0.00204 -3.14153 D50 -0.00434 0.00003 -0.00264 0.00477 0.00213 -0.00222 D51 0.00001 -0.00009 -0.00083 -0.00086 -0.00169 -0.00168 D52 3.13923 -0.00006 -0.00064 -0.00097 -0.00161 3.13762 D53 0.00237 -0.00006 -0.00103 0.00049 -0.00054 0.00183 D54 -3.14053 0.00001 0.00124 -0.00036 0.00087 -3.13966 D55 3.14157 -0.00010 -0.00501 0.00255 -0.00246 3.13911 D56 -0.00133 -0.00003 -0.00274 0.00170 -0.00104 -0.00238 D57 -0.00227 0.00001 0.00032 -0.00053 -0.00021 -0.00248 D58 3.13957 0.00005 0.00107 -0.00027 0.00079 3.14036 D59 3.14064 -0.00006 -0.00196 0.00032 -0.00163 3.13901 D60 -0.00071 -0.00002 -0.00121 0.00058 -0.00063 -0.00134 D61 0.00104 -0.00000 0.00012 -0.00012 0.00000 0.00105 D62 -3.13975 0.00003 0.00030 0.00055 0.00085 -3.13890 D63 -3.14079 -0.00004 -0.00062 -0.00038 -0.00100 3.14139 D64 0.00159 -0.00001 -0.00044 0.00029 -0.00015 0.00144 D65 0.00009 0.00005 0.00014 0.00082 0.00096 0.00105 D66 -3.13909 0.00001 -0.00005 0.00093 0.00088 -3.13822 D67 3.14089 0.00002 -0.00004 0.00015 0.00011 3.14100 D68 0.00170 -0.00002 -0.00023 0.00026 0.00003 0.00173 Item Value Threshold Converged? Maximum Force 0.002036 0.000450 NO RMS Force 0.000517 0.000300 NO Maximum Displacement 0.187214 0.001800 NO RMS Displacement 0.041519 0.001200 NO Predicted change in Energy=-2.688256D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012007 0.029224 0.003147 2 6 0 -0.013305 0.073829 1.530059 3 6 0 1.301408 0.026517 2.238104 4 6 0 1.303577 0.062532 3.638622 5 6 0 2.498105 0.020985 4.341310 6 6 0 3.708651 -0.056032 3.653719 7 6 0 3.718413 -0.090614 2.262631 8 6 0 2.521434 -0.049975 1.556722 9 1 0 2.550177 -0.075508 0.475516 10 1 0 4.657631 -0.148746 1.726620 11 1 0 4.642251 -0.087961 4.202468 12 1 0 2.489845 0.048921 5.424057 13 1 0 0.357349 0.123412 4.159809 14 8 0 -1.060464 0.162534 2.145353 15 6 0 -1.414413 0.082247 -0.586920 16 6 0 -2.228910 -1.163719 -0.677513 17 6 0 -1.761794 -2.404091 -0.228586 18 6 0 -2.560442 -3.537177 -0.333320 19 6 0 -3.832501 -3.443728 -0.889237 20 6 0 -4.308156 -2.212411 -1.339042 21 6 0 -3.512683 -1.082078 -1.233185 22 1 0 -3.870528 -0.120036 -1.575351 23 1 0 -5.299300 -2.138238 -1.769683 24 1 0 -4.453668 -4.327594 -0.971445 25 1 0 -2.189747 -4.491838 0.018899 26 1 0 -0.777184 -2.499898 0.209122 27 8 0 -1.843843 1.146604 -0.999055 28 1 0 0.530219 0.901756 -0.367296 29 1 0 0.532497 -0.854512 -0.335071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527564 0.000000 3 C 2.592315 1.494000 0.000000 4 C 3.866335 2.486030 1.400983 0.000000 5 C 5.012024 3.770027 2.419833 1.386504 0.000000 6 C 5.213179 4.287161 2.793850 2.408042 1.394322 7 C 4.362988 3.806497 2.419966 2.783566 2.412989 8 C 2.972910 2.537901 1.399499 2.414569 2.785590 9 H 2.607468 2.775933 2.162533 3.402691 3.867349 10 H 4.980718 4.680365 3.399495 3.866532 3.395433 11 H 6.269781 5.370489 3.877250 3.389294 2.151397 12 H 5.970420 4.629211 3.400468 2.143640 1.083139 13 H 4.174102 2.656205 2.143265 1.081984 2.150877 14 O 2.388740 1.217784 2.367602 2.797953 4.183978 15 C 1.522411 2.538657 3.919127 5.024248 6.292774 16 C 2.607886 3.363600 4.730817 5.710620 6.995483 17 C 3.006073 3.505729 4.623378 5.516886 6.701618 18 C 4.396243 4.795776 5.850302 6.607941 7.752522 19 C 5.239649 5.728217 6.941173 7.692508 8.912880 20 C 5.028250 5.648396 7.019685 7.838626 9.142190 21 C 3.875337 4.606223 6.037740 6.945574 8.271718 22 H 4.171585 4.955737 6.427506 7.347803 8.694035 23 H 5.983000 6.612359 8.019842 8.814258 10.139330 24 H 6.297622 6.734009 7.898125 8.583228 9.770499 25 H 5.018247 5.278809 6.126056 6.785868 7.811835 26 H 2.650354 2.992066 3.849686 4.759946 5.844428 27 O 2.368242 3.301232 4.650419 5.708723 6.974169 28 H 1.092039 2.140289 2.854626 4.165305 5.178737 29 H 1.091726 2.153701 2.826423 4.150394 5.147684 6 7 8 9 10 6 C 0.000000 7 C 1.391552 0.000000 8 C 2.409754 1.390222 0.000000 9 H 3.382811 2.135130 1.081889 0.000000 10 H 2.150086 1.082967 2.145218 2.451935 0.000000 11 H 1.083400 2.148594 3.391059 4.274003 2.476642 12 H 2.151883 3.394624 3.868728 4.950473 4.290619 13 H 3.394047 3.865468 3.389600 4.292095 4.948425 14 O 5.006735 4.787014 3.636157 3.985191 5.741850 15 C 6.651911 5.873306 4.483702 4.107510 6.501965 16 C 7.432440 6.720614 5.366377 5.035211 7.364406 17 C 7.107140 6.449109 5.203387 4.950874 7.079437 18 C 8.204656 7.618516 6.446574 6.225416 8.235618 19 C 9.433128 8.842734 7.607415 7.344797 9.475334 20 C 9.687457 9.049855 7.726893 7.409164 9.697543 21 C 8.779650 8.092742 6.727510 6.378959 8.739885 22 H 9.208215 8.504293 7.118425 6.740437 9.145126 23 H 10.718771 10.088185 8.751554 8.420812 10.738840 24 H 10.308338 9.756749 8.563977 8.320323 10.380660 25 H 8.226748 7.701394 6.655094 6.494563 8.286456 26 H 6.161204 5.498358 4.324237 4.125526 6.112931 27 O 7.343352 6.565668 5.198023 4.793259 7.167733 28 H 5.214245 4.250400 2.927897 2.397001 4.745901 29 H 5.161004 4.181107 2.860425 2.309748 4.665341 11 12 13 14 15 11 H 0.000000 12 H 2.478683 0.000000 13 H 4.290325 2.480204 0.000000 14 O 6.067572 4.833994 2.463687 0.000000 15 C 7.723367 7.167719 5.066781 2.756274 0.000000 16 C 8.496136 7.808092 5.634281 3.330583 1.491322 17 C 8.124684 7.486393 5.489722 3.565812 2.535932 18 C 9.184186 8.456530 6.488577 4.699109 3.804987 19 C 10.440693 9.593140 7.468079 5.467911 4.286145 20 C 10.739246 9.852205 7.580261 5.322488 3.768937 21 C 9.850764 9.034842 6.746461 4.356255 2.485165 22 H 10.288422 9.459101 7.129254 4.671182 2.655261 23 H 11.777295 10.826095 8.501271 6.211988 4.628372 24 H 11.290687 10.405224 8.323887 6.433468 5.369509 25 H 9.141804 8.469522 6.703385 5.240255 4.678719 26 H 7.150841 6.660743 4.876151 3.304207 2.776187 27 O 8.405320 7.825735 5.701407 3.386647 1.219475 28 H 6.226644 6.173106 4.596780 3.064332 2.121656 29 H 6.169841 6.149387 4.603364 3.118399 2.175179 16 17 18 19 20 16 C 0.000000 17 C 1.399377 0.000000 18 C 2.421092 1.390213 0.000000 19 C 2.795492 2.409384 1.391369 0.000000 20 C 2.420876 2.784566 2.412671 1.394530 0.000000 21 C 1.401253 2.412996 2.782810 2.407899 1.386231 22 H 2.142498 3.387838 3.864689 3.393984 2.150674 23 H 3.401444 3.867765 3.394335 2.151974 1.083199 24 H 3.878924 3.390853 2.148549 1.083432 2.151813 25 H 3.400427 2.145479 1.082983 2.149858 3.395209 26 H 2.163101 1.081769 2.133121 3.381149 3.866164 27 O 2.364161 3.634252 4.784822 5.003795 4.179882 28 H 3.460522 4.025070 5.409017 6.179723 5.835426 29 H 2.799686 2.770614 4.094260 5.105325 5.126769 21 22 23 24 25 21 C 0.000000 22 H 1.081968 0.000000 23 H 2.143666 2.480382 0.000000 24 H 3.389297 4.290490 2.479024 0.000000 25 H 3.865791 4.947658 4.290429 2.476509 0.000000 26 H 3.401973 4.291488 4.949344 4.272089 2.449356 27 O 2.794077 2.458443 4.829517 6.064552 5.740027 28 H 4.585893 4.676540 6.722465 7.249153 6.052951 29 H 4.149925 4.632966 6.141329 6.109755 4.556977 26 27 28 29 26 H 0.000000 27 O 3.986782 0.000000 28 H 3.689554 2.468854 0.000000 29 H 2.172257 3.176843 1.756566 0.000000 Stoichiometry C15H12O2 Framework group C1[X(C15H12O2)] Deg. of freedom 81 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 0.067117 1.042007 -0.657344 2 6 0 0.908457 0.442864 0.468101 3 6 0 2.323353 0.068426 0.168267 4 6 0 3.096372 -0.485656 1.196951 5 6 0 4.414597 -0.849430 0.968162 6 6 0 4.979947 -0.663399 -0.292754 7 6 0 4.221913 -0.112283 -1.321380 8 6 0 2.899744 0.252080 -1.093732 9 1 0 2.327722 0.681087 -1.905660 10 1 0 4.659614 0.034586 -2.301005 11 1 0 6.010131 -0.947032 -0.471719 12 1 0 5.004364 -1.277446 1.769515 13 1 0 2.645803 -0.623635 2.170932 14 8 0 0.436615 0.293394 1.580765 15 6 0 -1.351637 1.374532 -0.216551 16 6 0 -2.388553 0.303212 -0.183071 17 6 0 -2.113951 -1.023050 -0.535034 18 6 0 -3.115041 -1.986413 -0.485596 19 6 0 -4.400745 -1.634960 -0.086404 20 6 0 -4.685081 -0.316323 0.267237 21 6 0 -3.686655 0.644156 0.219671 22 1 0 -3.892829 1.670172 0.494330 23 1 0 -5.685120 -0.042299 0.580532 24 1 0 -5.180480 -2.386268 -0.049317 25 1 0 -2.891183 -3.010283 -0.758413 26 1 0 -1.121183 -1.319496 -0.846092 27 8 0 -1.624591 2.524624 0.083292 28 1 0 0.535029 1.974749 -0.979214 29 1 0 0.072921 0.367141 -1.515475 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1775834 0.2173194 0.2048712 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 565 symmetry adapted cartesian basis functions of A symmetry. There are 531 symmetry adapted basis functions of A symmetry. 531 basis functions, 810 primitive gaussians, 565 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1057.2206629254 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 29. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 531 RedAO= T EigKep= 1.18D-06 NBF= 531 NBsUse= 530 1.00D-06 EigRej= 3.71D-07 NBFU= 530 Initial guess from the checkpoint file: "/scratch/webmo-1704971/123059/Gau-1405282.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999611 -0.027867 0.000859 0.001074 Ang= -3.20 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= 16694643. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1445. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 1684 777. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1445. Iteration 1 A^-1*A deviation from orthogonality is 1.25D-15 for 1364 689. Error on total polarization charges = 0.01594 SCF Done: E(RB3LYP) = -729.493707159 A.U. after 11 cycles NFock= 11 Conv=0.84D-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 -0.000215606 -0.000268121 0.000078878 2 6 -0.000609844 0.000768858 0.000620726 3 6 -0.000216662 -0.000157681 0.000262741 4 6 0.000167715 -0.000084056 -0.000103132 5 6 0.000154085 -0.000008129 -0.000300287 6 6 -0.000096603 0.000016991 -0.000055818 7 6 -0.000092435 0.000020922 0.000156399 8 6 0.000051943 -0.000036956 0.000391450 9 1 -0.000031539 0.000022585 -0.000073384 10 1 0.000055858 0.000016867 -0.000002001 11 1 0.000042855 -0.000006390 -0.000002509 12 1 -0.000007429 0.000001721 0.000019026 13 1 -0.000121483 0.000013284 -0.000146159 14 8 0.000924208 -0.000368167 -0.000396483 15 6 -0.000326545 0.001046816 -0.001334746 16 6 -0.000186406 -0.000111012 0.000379658 17 6 -0.000436044 0.000109362 -0.000204966 18 6 -0.000108715 0.000130798 -0.000184715 19 6 0.000070551 0.000104408 0.000053905 20 6 0.000314358 -0.000168981 0.000135880 21 6 0.000117704 -0.000142614 0.000067101 22 1 0.000170767 0.000103628 0.000063822 23 1 -0.000017949 0.000009013 -0.000016903 24 1 -0.000018382 -0.000044906 0.000017401 25 1 -0.000001472 -0.000049801 0.000033527 26 1 0.000064408 0.000070303 0.000083030 27 8 0.000427751 -0.001035149 0.000648529 28 1 -0.000172068 0.000178680 -0.000012018 29 1 0.000096979 -0.000132274 -0.000178950 ------------------------------------------------------------------- Cartesian Forces: Max 0.001334746 RMS 0.000316612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001273920 RMS 0.000183888 Search for a local minimum. Step number 4 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.87D-04 DEPred=-2.69D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 2.5227D-01 4.1691D-01 Trust test= 1.07D+00 RLast= 1.39D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 0 Eigenvalues --- 0.00343 0.00507 0.00701 0.00831 0.00881 Eigenvalues --- 0.01700 0.01779 0.02090 0.02126 0.02159 Eigenvalues --- 0.02164 0.02176 0.02184 0.02191 0.02192 Eigenvalues --- 0.02201 0.02206 0.02211 0.02212 0.02216 Eigenvalues --- 0.02219 0.02231 0.02233 0.03782 0.04834 Eigenvalues --- 0.06349 0.09856 0.13318 0.15482 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16009 0.16027 0.20721 0.22000 Eigenvalues --- 0.22000 0.22005 0.22058 0.23458 0.23497 Eigenvalues --- 0.24285 0.24997 0.25000 0.25017 0.25138 Eigenvalues --- 0.26160 0.29039 0.29597 0.31771 0.32968 Eigenvalues --- 0.34483 0.34637 0.35554 0.35564 0.35582 Eigenvalues --- 0.35589 0.35601 0.35606 0.35719 0.35723 Eigenvalues --- 0.35726 0.35761 0.42153 0.42235 0.42593 Eigenvalues --- 0.42650 0.46091 0.46206 0.46412 0.46590 Eigenvalues --- 0.47103 0.47220 0.47707 0.47761 0.87778 Eigenvalues --- 0.98169 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-5.14968463D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.21260 0.06196 0.56405 0.16140 Iteration 1 RMS(Cart)= 0.02172024 RMS(Int)= 0.00009890 Iteration 2 RMS(Cart)= 0.00018234 RMS(Int)= 0.00000923 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88668 0.00038 0.00094 -0.00029 0.00065 2.88733 R2 2.87694 0.00004 0.00345 -0.00363 -0.00017 2.87677 R3 2.06365 0.00006 -0.00028 0.00044 0.00017 2.06382 R4 2.06306 0.00021 0.00192 -0.00179 0.00014 2.06320 R5 2.82325 -0.00001 0.00318 -0.00333 -0.00015 2.82310 R6 2.30128 -0.00102 -0.00318 0.00276 -0.00042 2.30086 R7 2.64747 -0.00035 -0.00057 0.00015 -0.00042 2.64705 R8 2.64467 -0.00009 -0.00101 0.00097 -0.00004 2.64463 R9 2.62011 -0.00002 -0.00017 0.00016 -0.00001 2.62011 R10 2.04465 0.00004 0.00018 -0.00013 0.00005 2.04470 R11 2.63489 -0.00018 -0.00039 0.00019 -0.00020 2.63469 R12 2.04684 0.00002 0.00020 -0.00019 0.00002 2.04685 R13 2.62965 -0.00024 -0.00032 0.00004 -0.00029 2.62937 R14 2.04733 0.00004 0.00010 -0.00005 0.00005 2.04738 R15 2.62714 -0.00003 -0.00008 0.00006 -0.00002 2.62712 R16 2.04651 0.00005 0.00016 -0.00009 0.00007 2.04658 R17 2.04447 0.00007 0.00042 -0.00036 0.00006 2.04454 R18 2.81819 -0.00002 0.00193 -0.00207 -0.00013 2.81806 R19 2.30447 -0.00127 -0.00352 0.00299 -0.00053 2.30394 R20 2.64444 -0.00031 -0.00144 0.00118 -0.00026 2.64418 R21 2.64798 -0.00046 -0.00075 0.00019 -0.00056 2.64743 R22 2.62712 -0.00008 -0.00043 0.00038 -0.00005 2.62707 R23 2.04425 0.00009 0.00039 -0.00030 0.00009 2.04433 R24 2.62931 -0.00026 -0.00014 -0.00019 -0.00033 2.62898 R25 2.04654 0.00005 0.00018 -0.00010 0.00008 2.04662 R26 2.63528 -0.00019 -0.00058 0.00040 -0.00018 2.63509 R27 2.04739 0.00005 0.00013 -0.00007 0.00007 2.04746 R28 2.61960 -0.00005 -0.00001 -0.00006 -0.00007 2.61953 R29 2.04695 0.00002 0.00021 -0.00019 0.00002 2.04697 R30 2.04462 0.00002 0.00020 -0.00018 0.00001 2.04464 A1 1.96668 0.00007 0.00600 -0.00650 -0.00050 1.96618 A2 1.89248 0.00007 0.00189 -0.00164 0.00025 1.89273 A3 1.91105 0.00001 -0.00180 0.00216 0.00036 1.91141 A4 1.87348 -0.00020 -0.00362 0.00255 -0.00105 1.87243 A5 1.94718 -0.00001 -0.00371 0.00435 0.00063 1.94781 A6 1.86924 0.00006 0.00116 -0.00085 0.00032 1.86957 A7 2.06241 0.00052 -0.00164 0.00300 0.00141 2.06382 A8 2.10354 -0.00011 0.00263 -0.00314 -0.00046 2.10308 A9 2.11712 -0.00040 -0.00125 0.00034 -0.00085 2.11627 A10 2.06498 -0.00015 -0.00123 0.00092 -0.00031 2.06467 A11 2.13902 0.00028 0.00107 -0.00040 0.00066 2.13968 A12 2.07918 -0.00013 0.00016 -0.00052 -0.00035 2.07883 A13 2.10273 0.00004 -0.00028 0.00039 0.00011 2.10284 A14 2.07331 -0.00021 -0.00250 0.00192 -0.00058 2.07273 A15 2.10715 0.00017 0.00278 -0.00231 0.00047 2.10762 A16 2.09407 0.00009 0.00021 0.00001 0.00022 2.09429 A17 2.09356 -0.00005 -0.00008 -0.00006 -0.00014 2.09342 A18 2.09555 -0.00003 -0.00014 0.00006 -0.00008 2.09547 A19 2.09490 -0.00009 -0.00007 -0.00017 -0.00025 2.09465 A20 2.09440 0.00007 0.00009 0.00011 0.00020 2.09460 A21 2.09389 0.00002 -0.00002 0.00006 0.00004 2.09393 A22 2.09535 -0.00002 -0.00031 0.00028 -0.00002 2.09533 A23 2.09694 -0.00002 0.00005 -0.00015 -0.00010 2.09684 A24 2.09089 0.00004 0.00025 -0.00013 0.00012 2.09102 A25 2.10013 0.00011 0.00028 0.00001 0.00029 2.10043 A26 2.10717 -0.00009 -0.00138 0.00121 -0.00017 2.10699 A27 2.07588 -0.00002 0.00110 -0.00122 -0.00012 2.07576 A28 2.09157 0.00005 -0.00033 0.00066 0.00030 2.09187 A29 2.07804 -0.00011 -0.00094 0.00082 -0.00015 2.07789 A30 2.11338 0.00007 0.00133 -0.00125 0.00005 2.11343 A31 2.13975 0.00021 0.00047 0.00016 0.00063 2.14038 A32 2.06665 -0.00016 -0.00103 0.00061 -0.00041 2.06623 A33 2.07679 -0.00004 0.00055 -0.00078 -0.00022 2.07657 A34 2.10192 0.00011 0.00010 0.00017 0.00027 2.10219 A35 2.10846 -0.00012 -0.00133 0.00107 -0.00025 2.10820 A36 2.07280 0.00001 0.00121 -0.00124 -0.00002 2.07278 A37 2.09506 -0.00003 -0.00024 0.00019 -0.00005 2.09501 A38 2.09131 0.00003 0.00016 -0.00006 0.00010 2.09141 A39 2.09681 -0.00000 0.00008 -0.00013 -0.00005 2.09676 A40 2.09441 -0.00012 -0.00004 -0.00023 -0.00027 2.09414 A41 2.09404 0.00004 0.00001 0.00006 0.00007 2.09411 A42 2.09473 0.00007 0.00003 0.00017 0.00020 2.09493 A43 2.09394 0.00008 0.00010 0.00014 0.00024 2.09418 A44 2.09531 -0.00003 -0.00007 -0.00000 -0.00007 2.09524 A45 2.09393 -0.00005 -0.00002 -0.00014 -0.00017 2.09376 A46 2.10424 0.00001 -0.00047 0.00050 0.00003 2.10427 A47 2.07170 -0.00022 -0.00205 0.00140 -0.00065 2.07106 A48 2.10724 0.00021 0.00252 -0.00190 0.00062 2.10786 D1 3.13998 -0.00003 0.01493 -0.01713 -0.00220 3.13778 D2 -0.01743 0.00020 0.01126 -0.00317 0.00810 -0.00933 D3 -1.07195 -0.00019 0.01535 -0.01899 -0.00365 -1.07560 D4 2.05382 0.00004 0.01168 -0.00503 0.00664 2.06047 D5 0.96200 -0.00007 0.01680 -0.01973 -0.00293 0.95906 D6 -2.19542 0.00016 0.01313 -0.00577 0.00736 -2.18805 D7 -1.43643 0.00021 0.00642 0.01923 0.02565 -1.41078 D8 1.72605 -0.00004 -0.00391 0.00712 0.00321 1.72926 D9 2.76443 0.00022 0.00291 0.02343 0.02633 2.79076 D10 -0.35627 -0.00003 -0.00742 0.01132 0.00389 -0.35238 D11 0.72166 0.00027 0.00571 0.02051 0.02623 0.74789 D12 -2.39904 0.00002 -0.00462 0.00841 0.00379 -2.39526 D13 -3.13777 0.00015 -0.00709 0.01514 0.00805 -3.12972 D14 0.00546 0.00015 -0.00883 0.01710 0.00827 0.01373 D15 0.01977 -0.00009 -0.00344 0.00110 -0.00233 0.01744 D16 -3.12018 -0.00009 -0.00518 0.00306 -0.00211 -3.12229 D17 3.14152 0.00001 -0.00073 0.00096 0.00023 -3.14144 D18 -0.00025 -0.00000 -0.00139 0.00140 0.00001 -0.00025 D19 -0.00166 0.00001 0.00095 -0.00093 0.00002 -0.00163 D20 3.13976 -0.00000 0.00029 -0.00049 -0.00021 3.13955 D21 3.14081 -0.00002 0.00119 -0.00156 -0.00037 3.14043 D22 0.00236 0.00001 0.00131 -0.00116 0.00016 0.00252 D23 0.00086 -0.00002 -0.00056 0.00041 -0.00015 0.00071 D24 -3.13758 0.00001 -0.00044 0.00082 0.00038 -3.13720 D25 0.00098 -0.00000 -0.00057 0.00064 0.00006 0.00105 D26 -3.14116 -0.00001 -0.00067 0.00061 -0.00006 -3.14122 D27 -3.14043 0.00001 0.00010 0.00020 0.00030 -3.14013 D28 0.00061 0.00001 0.00000 0.00017 0.00017 0.00078 D29 0.00050 -0.00000 -0.00020 0.00017 -0.00002 0.00047 D30 3.14100 -0.00000 -0.00012 0.00007 -0.00006 3.14094 D31 -3.14054 0.00000 -0.00009 0.00020 0.00010 -3.14044 D32 -0.00003 0.00000 -0.00002 0.00009 0.00007 0.00003 D33 -0.00128 -0.00000 0.00058 -0.00068 -0.00011 -0.00139 D34 3.13980 -0.00001 0.00007 -0.00029 -0.00022 3.13958 D35 3.14139 -0.00000 0.00051 -0.00058 -0.00007 3.14132 D36 -0.00071 -0.00001 0.00000 -0.00018 -0.00018 -0.00089 D37 0.00060 0.00001 -0.00019 0.00039 0.00019 0.00079 D38 3.13909 -0.00001 -0.00032 -0.00001 -0.00033 3.13877 D39 -3.14049 0.00002 0.00031 -0.00000 0.00031 -3.14018 D40 -0.00199 -0.00001 0.00019 -0.00040 -0.00021 -0.00220 D41 0.00844 -0.00006 -0.00610 -0.00057 -0.00666 0.00178 D42 -3.13497 -0.00006 -0.00031 -0.00722 -0.00753 3.14069 D43 3.12872 0.00019 0.00443 0.01181 0.01624 -3.13823 D44 -0.01469 0.00019 0.01022 0.00516 0.01537 0.00068 D45 3.14001 0.00000 0.00581 -0.00635 -0.00054 3.13947 D46 0.00282 0.00003 0.00764 -0.00747 0.00017 0.00299 D47 0.00025 0.00001 -0.00002 0.00035 0.00033 0.00057 D48 -3.13695 0.00004 0.00181 -0.00078 0.00104 -3.13591 D49 -3.14153 -0.00000 -0.00489 0.00536 0.00046 -3.14106 D50 -0.00222 -0.00000 -0.00467 0.00518 0.00051 -0.00171 D51 -0.00168 -0.00001 0.00069 -0.00105 -0.00037 -0.00205 D52 3.13762 -0.00000 0.00090 -0.00123 -0.00033 3.13730 D53 0.00183 -0.00001 -0.00060 0.00029 -0.00031 0.00152 D54 -3.13966 0.00002 0.00024 0.00030 0.00054 -3.13912 D55 3.13911 -0.00004 -0.00240 0.00139 -0.00101 3.13810 D56 -0.00238 -0.00001 -0.00156 0.00140 -0.00016 -0.00253 D57 -0.00248 0.00002 0.00055 -0.00023 0.00032 -0.00215 D58 3.14036 0.00002 0.00030 0.00019 0.00050 3.14086 D59 3.13901 -0.00002 -0.00029 -0.00024 -0.00053 3.13848 D60 -0.00134 -0.00001 -0.00054 0.00018 -0.00036 -0.00169 D61 0.00105 -0.00002 0.00011 -0.00048 -0.00037 0.00068 D62 -3.13890 -0.00001 -0.00055 0.00053 -0.00001 -3.13892 D63 3.14139 -0.00002 0.00036 -0.00090 -0.00054 3.14085 D64 0.00144 -0.00001 -0.00029 0.00011 -0.00019 0.00126 D65 0.00105 0.00001 -0.00073 0.00112 0.00039 0.00144 D66 -3.13822 0.00001 -0.00095 0.00130 0.00035 -3.13787 D67 3.14100 0.00000 -0.00008 0.00012 0.00004 3.14104 D68 0.00173 -0.00000 -0.00030 0.00029 -0.00000 0.00173 Item Value Threshold Converged? Maximum Force 0.001274 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.079624 0.001800 NO RMS Displacement 0.021740 0.001200 NO Predicted change in Energy=-2.336785D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003184 0.035546 -0.014562 2 6 0 -0.011090 0.067963 1.512983 3 6 0 1.299788 0.021462 2.227986 4 6 0 1.293085 0.036496 3.628648 5 6 0 2.483548 -0.004912 4.338204 6 6 0 3.699048 -0.060728 3.657556 7 6 0 3.717729 -0.074318 2.266348 8 6 0 2.524811 -0.033946 1.553605 9 1 0 2.560592 -0.042668 0.472310 10 1 0 4.660828 -0.115762 1.735552 11 1 0 4.629488 -0.092487 4.211713 12 1 0 2.468160 0.006786 5.421178 13 1 0 0.342868 0.081332 4.144233 14 8 0 -1.061949 0.135887 2.124164 15 6 0 -1.403700 0.083413 -0.609302 16 6 0 -2.221906 -1.161157 -0.682901 17 6 0 -1.757870 -2.397697 -0.220830 18 6 0 -2.560581 -3.529245 -0.309575 19 6 0 -3.834037 -3.438029 -0.862217 20 6 0 -4.306599 -2.210464 -1.325046 21 6 0 -3.507016 -1.081702 -1.235047 22 1 0 -3.862211 -0.122224 -1.587055 23 1 0 -5.298919 -2.137787 -1.753254 24 1 0 -4.458674 -4.320592 -0.931593 25 1 0 -2.192215 -4.480862 0.053286 26 1 0 -0.772425 -2.491482 0.215549 27 8 0 -1.837596 1.147166 -1.017464 28 1 0 0.533084 0.915575 -0.376095 29 1 0 0.549560 -0.841157 -0.357917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527910 0.000000 3 C 2.593637 1.493918 0.000000 4 C 3.866949 2.485538 1.400759 0.000000 5 C 5.013186 3.769668 2.419711 1.386501 0.000000 6 C 5.215385 4.287292 2.794078 2.408100 1.394215 7 C 4.365754 3.806821 2.420141 2.783351 2.412594 8 C 2.975690 2.538272 1.399479 2.414108 2.785056 9 H 2.610767 2.776470 2.162437 3.402251 3.866846 10 H 4.983853 4.680823 3.399693 3.866353 3.395090 11 H 6.272115 5.370646 3.877507 3.389423 2.151448 12 H 5.971234 4.628651 3.400263 2.143560 1.083147 13 H 4.173418 2.654983 2.142728 1.082011 2.151179 14 O 2.388556 1.217563 2.366785 2.796343 4.182385 15 C 1.522319 2.538444 3.919552 5.023452 6.292560 16 C 2.607969 3.349679 4.719552 5.690254 6.977799 17 C 3.007016 3.483795 4.604162 5.481980 6.670820 18 C 4.397164 4.770905 5.826593 6.563144 7.711421 19 C 5.240199 5.705128 6.919075 7.650332 8.873700 20 C 5.028052 5.630012 7.002649 7.806687 9.112790 21 C 3.874876 4.592919 6.026187 6.924367 8.252724 22 H 4.170098 4.947479 6.420390 7.335245 8.682805 23 H 5.982578 6.595057 8.003472 8.783330 10.110480 24 H 6.298276 6.709424 7.873771 8.535968 9.725755 25 H 5.019403 5.251650 6.098715 6.733280 7.762565 26 H 2.651519 2.968792 3.828689 4.722950 5.812115 27 O 2.367822 3.302116 4.652239 5.711489 6.977302 28 H 1.092126 2.140839 2.858060 4.169934 5.184228 29 H 1.091799 2.154320 2.827339 4.149193 5.147151 6 7 8 9 10 6 C 0.000000 7 C 1.391400 0.000000 8 C 2.409598 1.390211 0.000000 9 H 3.382632 2.135073 1.081922 0.000000 10 H 2.149919 1.083004 2.145313 2.451961 0.000000 11 H 1.083428 2.148506 3.390963 4.273867 2.476468 12 H 2.151744 3.394253 3.868203 4.949978 4.290297 13 H 3.394256 3.865276 3.389028 4.291467 4.948268 14 O 5.005700 4.786410 3.635825 3.985386 5.741473 15 C 6.653186 5.875651 4.486105 4.111130 6.505114 16 C 7.423490 6.720010 5.366924 5.045573 7.369789 17 C 7.090927 6.447195 5.203585 4.967466 7.087619 18 C 8.182401 7.615056 6.445911 6.244516 8.245190 19 C 9.411795 8.839210 7.606506 7.362114 9.484124 20 C 9.671508 9.047157 7.726061 7.422138 9.704111 21 C 8.769681 8.091447 6.727355 6.388311 8.744779 22 H 9.202302 8.503322 7.117976 6.745347 9.147784 23 H 10.703011 10.085387 8.750555 8.432945 10.745087 24 H 10.283733 9.752499 8.562745 8.339165 10.390360 25 H 8.199715 7.696928 6.654048 6.516312 8.297488 26 H 6.144107 5.496357 4.324540 4.143865 6.121658 27 O 7.346376 6.567882 5.199616 4.793661 7.169630 28 H 5.219850 4.254921 2.931264 2.397667 4.749840 29 H 5.162593 4.184746 2.864807 2.317565 4.670260 11 12 13 14 15 11 H 0.000000 12 H 2.478709 0.000000 13 H 4.290673 2.480527 0.000000 14 O 6.066503 4.832043 2.461131 0.000000 15 C 7.724796 7.166859 5.064247 2.755246 0.000000 16 C 8.487690 7.785922 5.605628 3.302641 1.491252 17 C 8.109240 7.448028 5.441733 3.521697 2.536190 18 C 9.162447 8.404361 6.426717 4.647814 3.805195 19 C 10.419629 9.542825 7.409250 5.419947 4.286148 20 C 10.723580 9.814535 7.535441 5.284900 3.768419 21 C 9.841160 9.010709 6.716465 4.329570 2.484550 22 H 10.282778 9.444870 7.111384 4.656311 2.653783 23 H 11.761689 10.788846 8.457813 6.177045 4.627644 24 H 11.266107 10.347219 8.258072 6.382445 5.369544 25 H 9.115151 8.406685 6.631448 5.184632 4.679037 26 H 7.134786 6.621277 4.826780 3.260322 2.776504 27 O 8.408579 7.829184 5.703818 3.390301 1.219193 28 H 6.232551 6.178900 4.600599 3.066486 2.120852 29 H 6.171534 6.148006 4.600332 3.116456 2.175604 16 17 18 19 20 16 C 0.000000 17 C 1.399239 0.000000 18 C 2.421139 1.390187 0.000000 19 C 2.795580 2.409178 1.391195 0.000000 20 C 2.420607 2.783948 2.412248 1.394432 0.000000 21 C 1.400959 2.412466 2.782571 2.407950 1.386195 22 H 2.141840 3.387123 3.864452 3.394223 2.151017 23 H 3.401099 3.867157 3.393944 2.151849 1.083210 24 H 3.879047 3.390730 2.148463 1.083467 2.151876 25 H 3.400484 2.145547 1.083023 2.149705 3.394868 26 H 2.162861 1.081815 2.133122 3.380976 3.865590 27 O 2.363891 3.634149 4.784624 5.003388 4.179026 28 H 3.463656 4.031172 5.415867 6.185623 5.839105 29 H 2.808743 2.786727 4.111099 5.119960 5.137375 21 22 23 24 25 21 C 0.000000 22 H 1.081976 0.000000 23 H 2.143541 2.480775 0.000000 24 H 3.389417 4.290885 2.479067 0.000000 25 H 3.865591 4.947458 4.290129 2.476391 0.000000 26 H 3.401425 4.290634 4.948781 4.272003 2.449442 27 O 2.793234 2.456593 4.828360 6.064140 5.739944 28 H 4.587954 4.675689 6.725462 7.255596 6.060788 29 H 4.157286 4.635878 6.150847 6.125193 4.575355 26 27 28 29 26 H 0.000000 27 O 3.986811 0.000000 28 H 3.696273 2.466802 0.000000 29 H 2.190909 3.175995 1.756903 0.000000 Stoichiometry C15H12O2 Framework group C1[X(C15H12O2)] Deg. of freedom 81 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 0.067958 1.076922 -0.635382 2 6 0 0.899747 0.430490 0.471308 3 6 0 2.316441 0.065071 0.169253 4 6 0 3.075566 -0.540845 1.178571 5 6 0 4.395046 -0.898598 0.947551 6 6 0 4.975812 -0.654607 -0.296240 7 6 0 4.231727 -0.051647 -1.305582 8 6 0 2.908284 0.306603 -1.075707 9 1 0 2.347347 0.776773 -1.872477 10 1 0 4.681391 0.140525 -2.271900 11 1 0 6.007028 -0.933493 -0.476888 12 1 0 4.973905 -1.366960 1.734167 13 1 0 2.612916 -0.723205 2.139533 14 8 0 0.415348 0.227137 1.569700 15 6 0 -1.354279 1.390896 -0.192533 16 6 0 -2.383594 0.311905 -0.181349 17 6 0 -2.101438 -1.004124 -0.563874 18 6 0 -3.095841 -1.975136 -0.533565 19 6 0 -4.382477 -1.641630 -0.122756 20 6 0 -4.674264 -0.333266 0.261282 21 6 0 -3.682426 0.634712 0.232798 22 1 0 -3.893950 1.652953 0.531319 23 1 0 -5.675100 -0.073027 0.583688 24 1 0 -5.157009 -2.398920 -0.100108 25 1 0 -2.865818 -2.991203 -0.829602 26 1 0 -1.107385 -1.286867 -0.883620 27 8 0 -1.630358 2.527942 0.150010 28 1 0 0.537688 2.023013 -0.912879 29 1 0 0.081496 0.439310 -1.521550 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1755642 0.2184077 0.2054429 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 565 symmetry adapted cartesian basis functions of A symmetry. There are 531 symmetry adapted basis functions of A symmetry. 531 basis functions, 810 primitive gaussians, 565 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1057.9913536247 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 29. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 531 RedAO= T EigKep= 1.18D-06 NBF= 531 NBsUse= 530 1.00D-06 EigRej= 3.70D-07 NBFU= 530 Initial guess from the checkpoint file: "/scratch/webmo-1704971/123059/Gau-1405282.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999879 -0.015545 0.000825 -0.000414 Ang= -1.78 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= 16370688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2227. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2113 391. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2227. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 2167 1423. Error on total polarization charges = 0.01584 SCF Done: E(RB3LYP) = -729.493709321 A.U. after 11 cycles NFock= 11 Conv=0.78D-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 0.000196713 0.000149322 -0.000525657 2 6 -0.000690325 -0.000551897 0.000503522 3 6 0.000016728 0.000194311 0.000041557 4 6 0.000090913 -0.000029178 0.000033408 5 6 0.000078119 -0.000011683 -0.000168459 6 6 -0.000055071 0.000016668 0.000000811 7 6 -0.000058451 -0.000015530 0.000042276 8 6 0.000023438 -0.000008884 0.000208795 9 1 -0.000059115 0.000010152 -0.000070733 10 1 0.000020913 0.000008590 -0.000012185 11 1 0.000017402 0.000002036 -0.000001628 12 1 -0.000010571 -0.000004942 0.000020840 13 1 -0.000072470 0.000007450 -0.000098005 14 8 0.000747698 0.000256174 -0.000175549 15 6 -0.001234915 0.001161727 0.001345987 16 6 0.000116759 -0.000293442 -0.000384952 17 6 -0.000208431 0.000031265 -0.000260006 18 6 0.000008785 0.000121296 -0.000023754 19 6 -0.000017016 0.000090592 -0.000011908 20 6 0.000118819 -0.000120339 0.000122085 21 6 0.000067188 -0.000099843 -0.000055047 22 1 0.000093438 0.000070441 0.000031663 23 1 -0.000022906 0.000003199 -0.000014570 24 1 -0.000009256 -0.000018187 -0.000001865 25 1 0.000008965 -0.000021870 0.000022083 26 1 0.000098976 0.000057225 0.000044120 27 8 0.000665770 -0.000851445 -0.000443512 28 1 -0.000059357 0.000051280 -0.000058746 29 1 0.000127259 -0.000204489 -0.000110574 ------------------------------------------------------------------- Cartesian Forces: Max 0.001345987 RMS 0.000318005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000831372 RMS 0.000147731 Search for a local minimum. Step number 5 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.16D-06 DEPred=-2.34D-05 R= 9.25D-02 Trust test= 9.25D-02 RLast= 5.50D-02 DXMaxT set to 1.26D-01 ITU= -1 1 -1 0 0 Eigenvalues --- 0.00301 0.00492 0.00740 0.00863 0.01699 Eigenvalues --- 0.01755 0.02072 0.02111 0.02159 0.02164 Eigenvalues --- 0.02175 0.02181 0.02191 0.02191 0.02200 Eigenvalues --- 0.02205 0.02211 0.02211 0.02216 0.02218 Eigenvalues --- 0.02231 0.02233 0.03427 0.03816 0.04787 Eigenvalues --- 0.06360 0.09875 0.13363 0.15585 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16007 0.16023 0.19572 0.22000 Eigenvalues --- 0.22000 0.22006 0.22012 0.23408 0.23477 Eigenvalues --- 0.24281 0.25000 0.25015 0.25024 0.25072 Eigenvalues --- 0.25707 0.28841 0.29825 0.31747 0.32969 Eigenvalues --- 0.34570 0.34688 0.35554 0.35563 0.35584 Eigenvalues --- 0.35590 0.35601 0.35605 0.35720 0.35722 Eigenvalues --- 0.35727 0.35823 0.42167 0.42299 0.42579 Eigenvalues --- 0.42647 0.46066 0.46194 0.46400 0.46553 Eigenvalues --- 0.47103 0.47162 0.47712 0.47762 0.89066 Eigenvalues --- 0.98178 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-3.46259083D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.47838 0.68910 -0.04346 -0.20749 0.08348 Iteration 1 RMS(Cart)= 0.00888036 RMS(Int)= 0.00001804 Iteration 2 RMS(Cart)= 0.00005508 RMS(Int)= 0.00000548 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88733 0.00035 -0.00024 0.00096 0.00072 2.88805 R2 2.87677 0.00014 -0.00021 0.00110 0.00089 2.87765 R3 2.06382 0.00003 0.00004 -0.00008 -0.00004 2.06378 R4 2.06320 0.00026 -0.00025 0.00100 0.00075 2.06395 R5 2.82310 -0.00002 0.00000 0.00055 0.00055 2.82364 R6 2.30086 -0.00072 0.00016 -0.00108 -0.00092 2.29994 R7 2.64705 -0.00014 0.00007 -0.00035 -0.00028 2.64677 R8 2.64463 -0.00011 0.00008 -0.00039 -0.00031 2.64432 R9 2.62011 -0.00003 0.00001 -0.00007 -0.00006 2.62005 R10 2.04470 0.00002 -0.00001 0.00007 0.00006 2.04477 R11 2.63469 -0.00008 0.00004 -0.00020 -0.00016 2.63452 R12 2.04685 0.00002 -0.00002 0.00009 0.00007 2.04692 R13 2.62937 -0.00006 0.00002 -0.00016 -0.00013 2.62923 R14 2.04738 0.00001 -0.00001 0.00005 0.00004 2.04742 R15 2.62712 -0.00004 0.00003 -0.00008 -0.00005 2.62706 R16 2.04658 0.00002 -0.00002 0.00008 0.00006 2.04664 R17 2.04454 0.00007 -0.00008 0.00026 0.00019 2.04472 R18 2.81806 0.00003 -0.00002 0.00040 0.00038 2.81843 R19 2.30394 -0.00083 0.00022 -0.00129 -0.00107 2.30287 R20 2.64418 -0.00023 0.00019 -0.00075 -0.00056 2.64362 R21 2.64743 -0.00020 0.00010 -0.00047 -0.00037 2.64706 R22 2.62707 -0.00010 0.00006 -0.00025 -0.00019 2.62689 R23 2.04433 0.00010 -0.00008 0.00029 0.00021 2.04454 R24 2.62898 -0.00005 0.00001 -0.00009 -0.00008 2.62889 R25 2.04662 0.00003 -0.00002 0.00010 0.00007 2.04669 R26 2.63509 -0.00012 0.00006 -0.00029 -0.00023 2.63486 R27 2.04746 0.00002 -0.00002 0.00007 0.00006 2.04751 R28 2.61953 -0.00000 -0.00001 0.00000 -0.00000 2.61953 R29 2.04697 0.00003 -0.00002 0.00010 0.00008 2.04705 R30 2.04464 0.00002 -0.00001 0.00007 0.00006 2.04470 A1 1.96618 0.00032 -0.00070 0.00265 0.00195 1.96812 A2 1.89273 -0.00005 0.00002 0.00027 0.00029 1.89302 A3 1.91141 -0.00006 -0.00011 -0.00004 -0.00015 1.91126 A4 1.87243 -0.00014 0.00030 -0.00154 -0.00124 1.87119 A5 1.94781 -0.00012 0.00064 -0.00183 -0.00119 1.94662 A6 1.86957 0.00004 -0.00014 0.00042 0.00028 1.86985 A7 2.06382 -0.00001 -0.00006 -0.00003 -0.00013 2.06369 A8 2.10308 0.00026 -0.00005 0.00088 0.00079 2.10387 A9 2.11627 -0.00025 0.00019 -0.00084 -0.00068 2.11559 A10 2.06467 -0.00006 -0.00003 -0.00027 -0.00030 2.06437 A11 2.13968 0.00007 0.00003 0.00029 0.00032 2.14000 A12 2.07883 -0.00001 0.00000 -0.00002 -0.00002 2.07881 A13 2.10284 -0.00000 0.00001 -0.00006 -0.00006 2.10278 A14 2.07273 -0.00012 0.00020 -0.00105 -0.00085 2.07188 A15 2.10762 0.00013 -0.00020 0.00111 0.00091 2.10852 A16 2.09429 0.00003 -0.00002 0.00013 0.00011 2.09440 A17 2.09342 -0.00003 0.00003 -0.00011 -0.00009 2.09334 A18 2.09547 -0.00000 -0.00001 -0.00002 -0.00002 2.09545 A19 2.09465 -0.00003 0.00003 -0.00011 -0.00009 2.09456 A20 2.09460 0.00002 -0.00002 0.00010 0.00008 2.09468 A21 2.09393 0.00001 -0.00000 0.00002 0.00001 2.09394 A22 2.09533 -0.00002 0.00001 -0.00010 -0.00008 2.09525 A23 2.09684 0.00001 -0.00001 0.00002 0.00001 2.09685 A24 2.09102 0.00001 -0.00000 0.00008 0.00007 2.09109 A25 2.10043 0.00003 -0.00003 0.00017 0.00014 2.10056 A26 2.10699 -0.00008 0.00012 -0.00059 -0.00048 2.10652 A27 2.07576 0.00005 -0.00009 0.00043 0.00034 2.07610 A28 2.09187 -0.00009 0.00005 -0.00030 -0.00024 2.09163 A29 2.07789 -0.00004 0.00004 -0.00037 -0.00032 2.07757 A30 2.11343 0.00013 -0.00022 0.00067 0.00046 2.11389 A31 2.14038 -0.00004 0.00014 -0.00013 0.00001 2.14039 A32 2.06623 0.00002 -0.00010 -0.00003 -0.00013 2.06610 A33 2.07657 0.00003 -0.00004 0.00017 0.00013 2.07669 A34 2.10219 0.00004 -0.00002 0.00012 0.00009 2.10229 A35 2.10820 -0.00009 0.00017 -0.00068 -0.00051 2.10769 A36 2.07278 0.00005 -0.00015 0.00056 0.00041 2.07319 A37 2.09501 -0.00001 0.00000 -0.00007 -0.00007 2.09495 A38 2.09141 0.00000 0.00002 0.00001 0.00003 2.09144 A39 2.09676 0.00001 -0.00002 0.00006 0.00004 2.09680 A40 2.09414 -0.00004 0.00004 -0.00013 -0.00009 2.09405 A41 2.09411 0.00002 -0.00002 0.00006 0.00004 2.09415 A42 2.09493 0.00002 -0.00001 0.00006 0.00005 2.09499 A43 2.09418 0.00001 -0.00000 0.00007 0.00007 2.09425 A44 2.09524 -0.00000 -0.00000 -0.00002 -0.00002 2.09522 A45 2.09376 -0.00001 0.00001 -0.00005 -0.00004 2.09372 A46 2.10427 -0.00002 0.00003 -0.00015 -0.00013 2.10414 A47 2.07106 -0.00011 0.00019 -0.00094 -0.00076 2.07030 A48 2.10786 0.00013 -0.00021 0.00109 0.00088 2.10874 D1 3.13778 0.00007 0.00363 -0.00156 0.00207 3.13985 D2 -0.00933 -0.00011 -0.00035 -0.00144 -0.00179 -0.01113 D3 -1.07560 0.00006 0.00359 -0.00169 0.00191 -1.07369 D4 2.06047 -0.00012 -0.00039 -0.00156 -0.00196 2.05851 D5 0.95906 0.00005 0.00338 -0.00105 0.00233 0.96140 D6 -2.18805 -0.00013 -0.00060 -0.00093 -0.00153 -2.18959 D7 -1.41078 -0.00035 -0.00805 0.00027 -0.00777 -1.41856 D8 1.72926 0.00030 0.00803 0.00102 0.00905 1.73830 D9 2.79076 -0.00038 -0.00785 -0.00063 -0.00848 2.78229 D10 -0.35238 0.00027 0.00822 0.00012 0.00834 -0.34404 D11 0.74789 -0.00028 -0.00822 0.00080 -0.00742 0.74047 D12 -2.39526 0.00036 0.00785 0.00155 0.00940 -2.38585 D13 -3.12972 -0.00006 -0.00268 0.00108 -0.00160 -3.13132 D14 0.01373 -0.00007 -0.00246 0.00021 -0.00224 0.01149 D15 0.01744 0.00012 0.00135 0.00094 0.00229 0.01973 D16 -3.12229 0.00011 0.00158 0.00007 0.00165 -3.12065 D17 -3.14144 -0.00001 -0.00003 -0.00015 -0.00018 3.14157 D18 -0.00025 -0.00001 0.00010 -0.00054 -0.00044 -0.00069 D19 -0.00163 0.00000 -0.00025 0.00069 0.00044 -0.00119 D20 3.13955 0.00000 -0.00012 0.00030 0.00019 3.13974 D21 3.14043 0.00000 0.00006 0.00015 0.00020 3.14064 D22 0.00252 0.00001 -0.00013 0.00064 0.00051 0.00303 D23 0.00071 -0.00001 0.00028 -0.00073 -0.00045 0.00027 D24 -3.13720 0.00000 0.00009 -0.00023 -0.00014 -3.13734 D25 0.00105 0.00000 0.00006 -0.00018 -0.00012 0.00093 D26 -3.14122 0.00000 0.00010 -0.00031 -0.00020 -3.14143 D27 -3.14013 0.00000 -0.00007 0.00022 0.00014 -3.13999 D28 0.00078 0.00000 -0.00003 0.00009 0.00006 0.00084 D29 0.00047 -0.00001 0.00010 -0.00030 -0.00020 0.00027 D30 3.14094 -0.00000 0.00004 -0.00014 -0.00010 3.14084 D31 -3.14044 -0.00001 0.00006 -0.00018 -0.00012 -3.14056 D32 0.00003 -0.00000 -0.00001 -0.00001 -0.00002 0.00001 D33 -0.00139 0.00000 -0.00007 0.00027 0.00020 -0.00119 D34 3.13958 -0.00000 0.00000 -0.00002 -0.00002 3.13956 D35 3.14132 0.00000 -0.00000 0.00010 0.00010 3.14142 D36 -0.00089 -0.00000 0.00007 -0.00018 -0.00011 -0.00101 D37 0.00079 0.00000 -0.00013 0.00026 0.00013 0.00092 D38 3.13877 -0.00000 0.00006 -0.00023 -0.00017 3.13860 D39 -3.14018 0.00001 -0.00020 0.00054 0.00034 -3.13984 D40 -0.00220 0.00000 -0.00001 0.00005 0.00004 -0.00216 D41 0.00178 0.00028 0.00852 -0.00107 0.00745 0.00923 D42 3.14069 0.00033 0.00750 0.00247 0.00997 -3.13253 D43 -3.13823 -0.00038 -0.00790 -0.00183 -0.00973 3.13523 D44 0.00068 -0.00033 -0.00892 0.00171 -0.00721 -0.00653 D45 3.13947 0.00001 -0.00098 0.00289 0.00191 3.14138 D46 0.00299 0.00003 -0.00088 0.00344 0.00256 0.00555 D47 0.00057 -0.00004 0.00005 -0.00067 -0.00062 -0.00005 D48 -3.13591 -0.00002 0.00015 -0.00012 0.00003 -3.13588 D49 -3.14106 -0.00001 0.00082 -0.00240 -0.00158 3.14054 D50 -0.00171 -0.00002 0.00071 -0.00243 -0.00172 -0.00343 D51 -0.00205 0.00004 -0.00016 0.00100 0.00084 -0.00121 D52 3.13730 0.00002 -0.00028 0.00098 0.00071 3.13800 D53 0.00152 0.00002 0.00018 -0.00019 -0.00001 0.00151 D54 -3.13912 0.00002 -0.00000 0.00038 0.00038 -3.13874 D55 3.13810 -0.00001 0.00008 -0.00074 -0.00065 3.13745 D56 -0.00253 -0.00000 -0.00010 -0.00017 -0.00027 -0.00280 D57 -0.00215 0.00001 -0.00030 0.00074 0.00044 -0.00172 D58 3.14086 -0.00000 -0.00012 0.00026 0.00014 3.14100 D59 3.13848 0.00000 -0.00012 0.00016 0.00005 3.13853 D60 -0.00169 -0.00001 0.00006 -0.00031 -0.00025 -0.00194 D61 0.00068 -0.00000 0.00019 -0.00041 -0.00022 0.00046 D62 -3.13892 -0.00001 0.00027 -0.00076 -0.00049 -3.13941 D63 3.14085 0.00000 0.00001 0.00007 0.00008 3.14093 D64 0.00126 -0.00000 0.00010 -0.00029 -0.00019 0.00106 D65 0.00144 -0.00002 0.00005 -0.00047 -0.00043 0.00101 D66 -3.13787 -0.00000 0.00016 -0.00044 -0.00028 -3.13815 D67 3.14104 -0.00001 -0.00004 -0.00011 -0.00016 3.14088 D68 0.00173 0.00001 0.00007 -0.00009 -0.00001 0.00172 Item Value Threshold Converged? Maximum Force 0.000831 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.037285 0.001800 NO RMS Displacement 0.008863 0.001200 NO Predicted change in Energy=-1.700374D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008603 0.033541 -0.005989 2 6 0 -0.011532 0.068260 1.521904 3 6 0 1.302011 0.022676 2.232668 4 6 0 1.299718 0.041788 3.633148 5 6 0 2.492370 0.001192 4.339004 6 6 0 3.705626 -0.058023 3.654826 7 6 0 3.719865 -0.076065 2.263687 8 6 0 2.524701 -0.036514 1.554726 9 1 0 2.556587 -0.048543 0.473243 10 1 0 4.661251 -0.120143 1.730004 11 1 0 4.637802 -0.089052 4.206142 12 1 0 2.480365 0.016247 5.422017 13 1 0 0.350712 0.089374 4.150780 14 8 0 -1.059260 0.141227 2.136892 15 6 0 -1.410200 0.083477 -0.599212 16 6 0 -2.227205 -1.161753 -0.678778 17 6 0 -1.764753 -2.398343 -0.216151 18 6 0 -2.565140 -3.530782 -0.312624 19 6 0 -3.834877 -3.440200 -0.873750 20 6 0 -4.305620 -2.212502 -1.337711 21 6 0 -3.508117 -1.082896 -1.240185 22 1 0 -3.861138 -0.122880 -1.593016 23 1 0 -5.294943 -2.140334 -1.772985 24 1 0 -4.457895 -4.323454 -0.949081 25 1 0 -2.198025 -4.482572 0.051170 26 1 0 -0.782238 -2.491037 0.227288 27 8 0 -1.838184 1.145260 -1.016935 28 1 0 0.528209 0.911836 -0.370857 29 1 0 0.541129 -0.845378 -0.349767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528290 0.000000 3 C 2.594110 1.494208 0.000000 4 C 3.867181 2.485443 1.400613 0.000000 5 C 5.013469 3.769625 2.419518 1.386470 0.000000 6 C 5.215884 4.287489 2.793996 2.408075 1.394130 7 C 4.366338 3.807150 2.420068 2.783240 2.412396 8 C 2.976301 2.538608 1.399314 2.413826 2.784721 9 H 2.610862 2.776430 2.162084 3.401894 3.866614 10 H 4.984458 4.681207 3.399641 3.866276 3.394945 11 H 6.272651 5.370865 3.877446 3.389432 2.151436 12 H 5.971474 4.628513 3.400075 2.143509 1.083184 13 H 4.172642 2.653800 2.142095 1.082044 2.151721 14 O 2.389020 1.217074 2.366184 2.795254 4.181265 15 C 1.522788 2.540795 3.921649 5.025761 6.294665 16 C 2.608366 3.356359 4.725966 5.699158 6.986055 17 C 3.007040 3.489807 4.611191 5.492023 6.680591 18 C 4.397080 4.779070 5.836132 6.577956 7.725988 19 C 5.240254 5.715454 6.930293 7.668144 8.891009 20 C 5.028176 5.640786 7.013498 7.823751 9.128976 21 C 3.875084 4.602218 6.034926 6.937548 8.264892 22 H 4.169550 4.955676 6.427686 7.346723 8.693176 23 H 5.982759 6.606710 8.015215 8.802130 10.128415 24 H 6.298336 6.720348 7.885994 8.555833 9.745388 25 H 5.019175 5.258697 6.107901 6.747934 7.777498 26 H 2.650740 2.969852 3.832023 4.727539 5.817257 27 O 2.367551 3.307914 4.656280 5.717286 6.982025 28 H 1.092106 2.141374 2.857921 4.169444 5.183627 29 H 1.092195 2.154837 2.828680 4.150438 5.148650 6 7 8 9 10 6 C 0.000000 7 C 1.391330 0.000000 8 C 2.409454 1.390182 0.000000 9 H 3.382728 2.135336 1.082020 0.000000 10 H 2.149888 1.083037 2.145358 2.452383 0.000000 11 H 1.083450 2.148467 3.390865 4.274065 2.476445 12 H 2.151683 3.394102 3.867905 4.949785 4.290201 13 H 3.394576 3.865188 3.388447 4.290592 4.948212 14 O 5.004794 4.785742 3.635284 3.984732 5.740916 15 C 6.654964 5.877007 4.487460 4.111325 6.506092 16 C 7.429457 6.723426 5.369853 5.044904 7.371432 17 C 7.098352 6.451635 5.207077 4.966971 7.090221 18 C 8.192876 7.620612 6.450069 6.243049 8.247758 19 C 9.423710 8.845057 7.610966 7.359927 9.486121 20 C 9.682317 9.052228 7.730097 7.419714 9.705339 21 C 8.777790 8.095341 6.730627 6.386420 8.745713 22 H 9.208689 8.505759 7.120019 6.742562 9.147326 23 H 10.714821 10.090723 8.754802 8.430163 10.746065 24 H 10.297230 9.758993 8.567588 8.336716 10.392504 25 H 8.210729 7.702854 6.658248 6.514990 8.300539 26 H 6.148862 5.499813 4.326965 4.144155 6.124612 27 O 7.348951 6.568563 5.200461 4.791639 7.168652 28 H 5.219457 4.254813 2.931419 2.397738 4.749803 29 H 5.164372 4.186447 2.866342 2.318267 4.671918 11 12 13 14 15 11 H 0.000000 12 H 2.478704 0.000000 13 H 4.291159 2.481293 0.000000 14 O 6.065587 4.830798 2.458954 0.000000 15 C 7.726547 7.169116 5.065893 2.759123 0.000000 16 C 8.493613 7.795422 5.615657 3.315095 1.491451 17 C 8.116786 7.459236 5.452890 3.533263 2.536114 18 C 9.173175 8.421677 6.444353 4.663845 3.805113 19 C 10.431768 9.563785 7.431214 5.440095 4.286108 20 C 10.734437 9.834167 7.556691 5.305823 3.768336 21 C 9.849173 9.025241 6.732554 4.347416 2.484457 22 H 10.288992 9.457520 7.125722 4.672524 2.652795 23 H 11.773579 10.810842 8.481509 6.199489 4.627559 24 H 11.279991 10.371275 8.282773 6.403696 5.369534 25 H 9.126629 8.424530 6.648725 5.198705 4.678939 26 H 7.139864 6.626935 4.830723 3.263762 2.775889 27 O 8.410854 7.834835 5.710643 3.400211 1.218625 28 H 6.232131 6.178218 4.599254 3.066382 2.120320 29 H 6.173416 6.149514 4.600537 3.117389 2.175473 16 17 18 19 20 16 C 0.000000 17 C 1.398943 0.000000 18 C 2.420861 1.390088 0.000000 19 C 2.795343 2.409007 1.391150 0.000000 20 C 2.420346 2.783602 2.412040 1.394310 0.000000 21 C 1.400761 2.412129 2.782395 2.407889 1.386193 22 H 2.141220 3.386490 3.864299 3.394502 2.151573 23 H 3.400871 3.866852 3.393792 2.151759 1.083251 24 H 3.878840 3.390613 2.148471 1.083497 2.151823 25 H 3.400223 2.145507 1.083062 2.149721 3.394726 26 H 2.162378 1.081926 2.133381 3.381094 3.865362 27 O 2.363894 3.633699 4.784338 5.003371 4.179199 28 H 3.462209 4.029750 5.413783 6.183012 5.836283 29 H 2.805712 2.783279 4.106298 5.114400 5.131865 21 22 23 24 25 21 C 0.000000 22 H 1.082009 0.000000 23 H 2.143548 2.481594 0.000000 24 H 3.389401 4.291340 2.479008 0.000000 25 H 3.865455 4.947343 4.290049 2.476456 0.000000 26 H 3.400993 4.289673 4.948595 4.272242 2.449834 27 O 2.793420 2.456092 4.828657 6.064184 5.739585 28 H 4.585479 4.672331 6.722411 7.252850 6.058886 29 H 4.152789 4.631158 6.145096 6.119349 4.570875 26 27 28 29 26 H 0.000000 27 O 3.985695 0.000000 28 H 3.695212 2.464086 0.000000 29 H 2.189175 3.173151 1.757388 0.000000 Stoichiometry C15H12O2 Framework group C1[X(C15H12O2)] Deg. of freedom 81 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 0.066931 1.067933 -0.633978 2 6 0 0.903952 0.429762 0.474086 3 6 0 2.320488 0.064969 0.169113 4 6 0 3.084548 -0.531414 1.180180 5 6 0 4.403795 -0.888430 0.946886 6 6 0 4.979329 -0.653372 -0.300954 7 6 0 4.230119 -0.060233 -1.312225 8 6 0 2.906907 0.297229 -1.079986 9 1 0 2.341538 0.759938 -1.878125 10 1 0 4.675666 0.125067 -2.281823 11 1 0 6.010437 -0.931619 -0.483329 12 1 0 4.986606 -1.349278 1.735072 13 1 0 2.625191 -0.706456 2.144115 14 8 0 0.426020 0.235813 1.576463 15 6 0 -1.354490 1.385973 -0.189798 16 6 0 -2.386456 0.309262 -0.176944 17 6 0 -2.105699 -1.009325 -0.550501 18 6 0 -3.102852 -1.977402 -0.521200 19 6 0 -4.391044 -1.638135 -0.120252 20 6 0 -4.681536 -0.326878 0.254342 21 6 0 -3.686875 0.638218 0.226578 22 1 0 -3.896638 1.659063 0.517470 23 1 0 -5.683755 -0.061953 0.568671 24 1 0 -5.167836 -2.393168 -0.098221 25 1 0 -2.873698 -2.995790 -0.809987 26 1 0 -1.110057 -1.296213 -0.861878 27 8 0 -1.631227 2.527433 0.135059 28 1 0 0.534830 2.012183 -0.920609 29 1 0 0.076669 0.423323 -1.515609 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1773019 0.2178514 0.2050374 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 565 symmetry adapted cartesian basis functions of A symmetry. There are 531 symmetry adapted basis functions of A symmetry. 531 basis functions, 810 primitive gaussians, 565 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1057.6048223502 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 29. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 531 RedAO= T EigKep= 1.18D-06 NBF= 531 NBsUse= 530 1.00D-06 EigRej= 3.70D-07 NBFU= 530 Initial guess from the checkpoint file: "/scratch/webmo-1704971/123059/Gau-1405282.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999997 0.002608 -0.000314 0.000080 Ang= 0.30 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= 16426800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1104. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2167 1266. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1113. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1908 1777. Error on total polarization charges = 0.01588 SCF Done: E(RB3LYP) = -729.493727424 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010888 -0.000078825 0.000020722 2 6 0.000101539 -0.000090809 0.000068959 3 6 -0.000071742 -0.000007302 -0.000020042 4 6 0.000023290 -0.000003313 0.000030852 5 6 0.000004932 0.000003708 -0.000017827 6 6 -0.000002077 -0.000001737 0.000011988 7 6 -0.000007720 0.000006490 -0.000021951 8 6 0.000033407 0.000011738 0.000009273 9 1 -0.000008909 -0.000000449 -0.000015038 10 1 -0.000000412 0.000003610 -0.000006263 11 1 0.000000353 0.000001114 -0.000003649 12 1 -0.000004401 -0.000006424 0.000002815 13 1 -0.000002241 -0.000001885 -0.000011225 14 8 -0.000020350 0.000080069 -0.000045418 15 6 -0.000061754 0.000107184 0.000050877 16 6 0.000005671 0.000009751 -0.000021748 17 6 -0.000021617 -0.000014544 -0.000002225 18 6 0.000020517 0.000010082 0.000020706 19 6 -0.000007046 0.000009481 -0.000020169 20 6 0.000001161 -0.000012203 0.000016437 21 6 -0.000011898 -0.000018002 0.000001230 22 1 0.000008490 0.000013228 0.000008818 23 1 -0.000003375 0.000001310 -0.000002271 24 1 0.000000272 0.000001642 0.000002655 25 1 0.000003631 -0.000001956 0.000000208 26 1 0.000022602 0.000005669 0.000018502 27 8 0.000029844 -0.000085884 -0.000041043 28 1 -0.000017328 0.000041352 0.000022406 29 1 -0.000003951 0.000016907 -0.000057579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107184 RMS 0.000031799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091587 RMS 0.000019469 Search for a local minimum. Step number 6 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.81D-05 DEPred=-1.70D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.84D-02 DXNew= 2.1213D-01 8.5106D-02 Trust test= 1.06D+00 RLast= 2.84D-02 DXMaxT set to 1.26D-01 ITU= 1 -1 1 -1 0 0 Eigenvalues --- 0.00277 0.00496 0.00741 0.00857 0.01700 Eigenvalues --- 0.01783 0.02066 0.02108 0.02159 0.02162 Eigenvalues --- 0.02176 0.02180 0.02191 0.02192 0.02200 Eigenvalues --- 0.02206 0.02211 0.02214 0.02216 0.02220 Eigenvalues --- 0.02231 0.02234 0.03658 0.03668 0.04749 Eigenvalues --- 0.06360 0.09840 0.13493 0.15398 0.15994 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16039 0.20315 0.21999 Eigenvalues --- 0.22000 0.22020 0.22036 0.23449 0.23472 Eigenvalues --- 0.24261 0.24874 0.25008 0.25026 0.25511 Eigenvalues --- 0.27161 0.28811 0.29953 0.31762 0.32968 Eigenvalues --- 0.34551 0.34711 0.35556 0.35566 0.35583 Eigenvalues --- 0.35589 0.35602 0.35608 0.35720 0.35723 Eigenvalues --- 0.35726 0.35770 0.42171 0.42265 0.42586 Eigenvalues --- 0.42670 0.46099 0.46222 0.46418 0.46810 Eigenvalues --- 0.47106 0.47464 0.47706 0.47772 0.87662 Eigenvalues --- 0.98159 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-2.95138615D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.06684 -0.26873 -0.27174 -0.11217 -0.27174 RFO-DIIS coefs: -0.14246 Iteration 1 RMS(Cart)= 0.01340216 RMS(Int)= 0.00003101 Iteration 2 RMS(Cart)= 0.00005355 RMS(Int)= 0.00001378 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88805 0.00000 0.00070 -0.00058 0.00013 2.88817 R2 2.87765 -0.00000 -0.00132 0.00137 0.00005 2.87771 R3 2.06378 0.00002 0.00027 -0.00018 0.00009 2.06387 R4 2.06395 0.00000 -0.00030 0.00042 0.00012 2.06407 R5 2.82364 -0.00005 -0.00153 0.00119 -0.00033 2.82331 R6 2.29994 -0.00000 0.00068 -0.00076 -0.00008 2.29986 R7 2.64677 0.00001 -0.00027 0.00024 -0.00002 2.64675 R8 2.64432 0.00001 0.00026 -0.00023 0.00003 2.64435 R9 2.62005 -0.00001 0.00004 -0.00009 -0.00005 2.61999 R10 2.04477 -0.00000 -0.00001 0.00001 -0.00000 2.04476 R11 2.63452 -0.00000 -0.00008 0.00006 -0.00003 2.63449 R12 2.04692 0.00000 -0.00004 0.00007 0.00003 2.04695 R13 2.62923 0.00002 -0.00016 0.00020 0.00004 2.62927 R14 2.04742 -0.00000 0.00002 -0.00002 -0.00000 2.04742 R15 2.62706 -0.00001 -0.00003 -0.00005 -0.00007 2.62699 R16 2.04664 0.00000 0.00002 -0.00001 0.00001 2.04666 R17 2.04472 0.00001 -0.00002 0.00012 0.00011 2.04483 R18 2.81843 -0.00002 -0.00090 0.00076 -0.00015 2.81829 R19 2.30287 -0.00007 0.00064 -0.00090 -0.00026 2.30261 R20 2.64362 0.00000 0.00009 -0.00017 -0.00008 2.64354 R21 2.64706 -0.00001 -0.00036 0.00025 -0.00012 2.64694 R22 2.62689 -0.00002 0.00002 -0.00013 -0.00011 2.62678 R23 2.04454 0.00003 0.00005 0.00013 0.00019 2.04473 R24 2.62889 0.00002 -0.00026 0.00032 0.00006 2.62895 R25 2.04669 0.00000 0.00003 -0.00000 0.00002 2.04672 R26 2.63486 -0.00000 -0.00003 -0.00002 -0.00005 2.63482 R27 2.04751 -0.00000 0.00003 -0.00003 -0.00000 2.04751 R28 2.61953 -0.00000 -0.00005 0.00004 -0.00001 2.61952 R29 2.04705 0.00000 -0.00003 0.00006 0.00003 2.04708 R30 2.04470 0.00001 -0.00005 0.00009 0.00004 2.04474 A1 1.96812 0.00002 -0.00199 0.00238 0.00040 1.96852 A2 1.89302 -0.00002 -0.00060 0.00032 -0.00028 1.89274 A3 1.91126 0.00003 0.00119 -0.00042 0.00077 1.91203 A4 1.87119 0.00000 0.00011 -0.00028 -0.00018 1.87101 A5 1.94662 -0.00005 0.00146 -0.00237 -0.00091 1.94571 A6 1.86985 0.00001 -0.00017 0.00035 0.00018 1.87003 A7 2.06369 0.00002 0.00201 -0.00163 0.00029 2.06398 A8 2.10387 -0.00007 -0.00116 0.00067 -0.00058 2.10329 A9 2.11559 0.00005 -0.00060 0.00096 0.00028 2.11587 A10 2.06437 0.00002 0.00023 -0.00007 0.00016 2.06453 A11 2.14000 -0.00002 0.00017 -0.00029 -0.00012 2.13988 A12 2.07881 -0.00000 -0.00039 0.00036 -0.00003 2.07878 A13 2.10278 -0.00000 0.00020 -0.00020 -0.00000 2.10278 A14 2.07188 -0.00001 0.00020 -0.00045 -0.00025 2.07163 A15 2.10852 0.00001 -0.00040 0.00065 0.00025 2.10878 A16 2.09440 0.00000 0.00016 -0.00012 0.00004 2.09444 A17 2.09334 -0.00001 -0.00015 0.00004 -0.00011 2.09322 A18 2.09545 0.00001 -0.00000 0.00008 0.00008 2.09553 A19 2.09456 0.00000 -0.00024 0.00023 -0.00001 2.09455 A20 2.09468 -0.00000 0.00018 -0.00017 0.00001 2.09469 A21 2.09394 -0.00000 0.00006 -0.00005 0.00000 2.09394 A22 2.09525 -0.00000 0.00008 -0.00012 -0.00004 2.09521 A23 2.09685 0.00000 -0.00010 0.00015 0.00005 2.09690 A24 2.09109 -0.00000 0.00001 -0.00003 -0.00001 2.09107 A25 2.10056 0.00000 0.00020 -0.00015 0.00005 2.10061 A26 2.10652 -0.00001 0.00021 -0.00038 -0.00017 2.10635 A27 2.07610 0.00001 -0.00041 0.00053 0.00012 2.07622 A28 2.09163 -0.00009 0.00020 -0.00093 -0.00077 2.09086 A29 2.07757 0.00007 0.00014 0.00041 0.00052 2.07809 A30 2.11389 0.00002 -0.00028 0.00053 0.00022 2.11410 A31 2.14039 -0.00004 0.00020 -0.00053 -0.00034 2.14005 A32 2.06610 0.00003 0.00019 0.00004 0.00023 2.06634 A33 2.07669 0.00001 -0.00038 0.00049 0.00010 2.07679 A34 2.10229 -0.00000 0.00025 -0.00025 0.00000 2.10229 A35 2.10769 -0.00001 0.00008 -0.00023 -0.00015 2.10754 A36 2.07319 0.00001 -0.00033 0.00048 0.00015 2.07334 A37 2.09495 -0.00001 0.00004 -0.00011 -0.00007 2.09488 A38 2.09144 0.00000 -0.00000 0.00001 0.00001 2.09144 A39 2.09680 0.00001 -0.00004 0.00010 0.00006 2.09686 A40 2.09405 0.00001 -0.00029 0.00032 0.00004 2.09409 A41 2.09415 -0.00000 0.00009 -0.00010 -0.00001 2.09414 A42 2.09499 -0.00000 0.00019 -0.00022 -0.00003 2.09496 A43 2.09425 -0.00000 0.00019 -0.00020 -0.00001 2.09424 A44 2.09522 0.00000 -0.00004 0.00008 0.00004 2.09526 A45 2.09372 -0.00000 -0.00016 0.00012 -0.00004 2.09368 A46 2.10414 -0.00001 0.00018 -0.00025 -0.00007 2.10407 A47 2.07030 -0.00001 -0.00003 -0.00025 -0.00029 2.07001 A48 2.10874 0.00002 -0.00015 0.00051 0.00036 2.10910 D1 3.13985 -0.00001 -0.00570 -0.00304 -0.00874 3.13111 D2 -0.01113 -0.00004 -0.00611 -0.00370 -0.00982 -0.02094 D3 -1.07369 -0.00001 -0.00719 -0.00172 -0.00891 -1.08260 D4 2.05851 -0.00003 -0.00760 -0.00238 -0.00998 2.04853 D5 0.96140 0.00001 -0.00707 -0.00136 -0.00843 0.95296 D6 -2.18959 -0.00002 -0.00748 -0.00202 -0.00950 -2.19909 D7 -1.41856 -0.00001 0.00902 0.00181 0.01083 -1.40773 D8 1.73830 0.00003 0.01210 0.00083 0.01293 1.75124 D9 2.78229 0.00000 0.01087 0.00019 0.01106 2.79335 D10 -0.34404 0.00004 0.01394 -0.00078 0.01316 -0.33087 D11 0.74047 0.00002 0.01022 0.00124 0.01145 0.75192 D12 -2.38585 0.00005 0.01329 0.00026 0.01355 -2.37230 D13 -3.13132 0.00000 0.00594 -0.00184 0.00410 -3.12721 D14 0.01149 0.00001 0.00647 -0.00212 0.00435 0.01584 D15 0.01973 0.00003 0.00637 -0.00117 0.00519 0.02492 D16 -3.12065 0.00003 0.00690 -0.00146 0.00544 -3.11521 D17 3.14157 -0.00000 0.00034 -0.00024 0.00011 -3.14151 D18 -0.00069 0.00000 0.00036 -0.00001 0.00035 -0.00034 D19 -0.00119 -0.00000 -0.00017 0.00004 -0.00013 -0.00132 D20 3.13974 0.00000 -0.00016 0.00027 0.00011 3.13985 D21 3.14064 -0.00000 -0.00071 0.00022 -0.00049 3.14015 D22 0.00303 -0.00000 -0.00008 -0.00009 -0.00018 0.00285 D23 0.00027 -0.00000 -0.00017 -0.00007 -0.00024 0.00002 D24 -3.13734 0.00000 0.00046 -0.00038 0.00007 -3.13727 D25 0.00093 0.00000 0.00032 -0.00000 0.00031 0.00124 D26 -3.14143 0.00001 0.00019 0.00022 0.00041 -3.14101 D27 -3.13999 0.00000 0.00030 -0.00023 0.00007 -3.13992 D28 0.00084 0.00000 0.00018 -0.00001 0.00017 0.00101 D29 0.00027 -0.00000 -0.00012 -0.00000 -0.00013 0.00015 D30 3.14084 -0.00000 -0.00009 -0.00004 -0.00013 3.14071 D31 -3.14056 -0.00000 0.00000 -0.00023 -0.00022 -3.14078 D32 0.00001 -0.00000 0.00003 -0.00026 -0.00023 -0.00022 D33 -0.00119 -0.00000 -0.00022 -0.00003 -0.00025 -0.00144 D34 3.13956 -0.00000 -0.00024 0.00012 -0.00012 3.13944 D35 3.14142 -0.00000 -0.00025 0.00001 -0.00025 3.14118 D36 -0.00101 -0.00000 -0.00027 0.00015 -0.00012 -0.00112 D37 0.00092 0.00000 0.00036 0.00007 0.00043 0.00135 D38 3.13860 0.00000 -0.00025 0.00037 0.00012 3.13872 D39 -3.13984 0.00000 0.00038 -0.00008 0.00030 -3.13953 D40 -0.00216 0.00000 -0.00023 0.00022 -0.00001 -0.00217 D41 0.00923 0.00003 0.00448 -0.00067 0.00381 0.01304 D42 -3.13253 0.00003 0.00304 0.00083 0.00387 -3.12866 D43 3.13523 -0.00001 0.00135 0.00032 0.00167 3.13690 D44 -0.00653 -0.00001 -0.00010 0.00182 0.00172 -0.00480 D45 3.14138 0.00000 -0.00181 0.00239 0.00058 -3.14123 D46 0.00555 0.00000 -0.00177 0.00254 0.00077 0.00632 D47 -0.00005 0.00001 -0.00036 0.00088 0.00052 0.00047 D48 -3.13588 0.00001 -0.00031 0.00103 0.00072 -3.13516 D49 3.14054 -0.00000 0.00156 -0.00222 -0.00066 3.13988 D50 -0.00343 -0.00000 0.00135 -0.00177 -0.00041 -0.00384 D51 -0.00121 -0.00001 0.00016 -0.00077 -0.00061 -0.00182 D52 3.13800 -0.00000 -0.00004 -0.00032 -0.00036 3.13765 D53 0.00151 0.00000 0.00007 -0.00005 0.00002 0.00153 D54 -3.13874 -0.00000 0.00063 -0.00077 -0.00014 -3.13888 D55 3.13745 -0.00000 0.00003 -0.00020 -0.00017 3.13728 D56 -0.00280 -0.00000 0.00059 -0.00092 -0.00033 -0.00313 D57 -0.00172 -0.00001 0.00041 -0.00089 -0.00048 -0.00220 D58 3.14100 -0.00000 0.00036 -0.00045 -0.00009 3.14091 D59 3.13853 -0.00000 -0.00015 -0.00017 -0.00032 3.13821 D60 -0.00194 0.00000 -0.00020 0.00027 0.00007 -0.00187 D61 0.00046 0.00001 -0.00059 0.00099 0.00040 0.00086 D62 -3.13941 0.00000 -0.00022 0.00035 0.00013 -3.13928 D63 3.14093 0.00000 -0.00055 0.00056 0.00001 3.14094 D64 0.00106 -0.00000 -0.00018 -0.00008 -0.00026 0.00080 D65 0.00101 0.00000 0.00031 -0.00015 0.00015 0.00116 D66 -3.13815 -0.00000 0.00052 -0.00062 -0.00010 -3.13825 D67 3.14088 0.00000 -0.00006 0.00048 0.00042 3.14130 D68 0.00172 0.00000 0.00014 0.00002 0.00017 0.00188 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.053443 0.001800 NO RMS Displacement 0.013409 0.001200 NO Predicted change in Energy=-1.072054D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009807 0.045885 -0.011686 2 6 0 -0.013870 0.074581 1.516395 3 6 0 1.298585 0.022122 2.228323 4 6 0 1.294800 0.030664 3.628894 5 6 0 2.486624 -0.016513 4.335682 6 6 0 3.700581 -0.071460 3.652422 7 6 0 3.716341 -0.078788 2.261179 8 6 0 2.521988 -0.033077 1.551297 9 1 0 2.554887 -0.036899 0.469729 10 1 0 4.658263 -0.119420 1.728153 11 1 0 4.632119 -0.107510 4.204508 12 1 0 2.473331 -0.010004 5.418782 13 1 0 0.345148 0.075115 4.145617 14 8 0 -1.062117 0.149513 2.130178 15 6 0 -1.411090 0.090247 -0.606166 16 6 0 -2.225386 -1.157117 -0.678261 17 6 0 -1.761927 -2.388635 -0.203393 18 6 0 -2.559160 -3.523734 -0.293706 19 6 0 -3.826763 -3.440841 -0.860892 20 6 0 -4.298676 -2.218106 -1.336545 21 6 0 -3.504300 -1.085800 -1.245051 22 1 0 -3.857912 -0.129362 -1.606956 23 1 0 -5.286389 -2.151884 -1.776441 24 1 0 -4.447354 -4.326188 -0.931517 25 1 0 -2.191242 -4.471596 0.079451 26 1 0 -0.781011 -2.475048 0.245065 27 8 0 -1.839935 1.148004 -1.032734 28 1 0 0.522201 0.928829 -0.372486 29 1 0 0.544686 -0.828571 -0.359384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528356 0.000000 3 C 2.594243 1.494032 0.000000 4 C 3.867306 2.485397 1.400602 0.000000 5 C 5.013548 3.769501 2.419481 1.386441 0.000000 6 C 5.215979 4.287317 2.793994 2.408063 1.394115 7 C 4.366422 3.806928 2.420084 2.783251 2.412394 8 C 2.976430 2.538382 1.399331 2.413807 2.784658 9 H 2.610798 2.776049 2.162044 3.401869 3.866609 10 H 4.984500 4.680951 3.399653 3.866294 3.394968 11 H 6.272743 5.370691 3.877443 3.389414 2.151427 12 H 5.971522 4.628384 3.400012 2.143429 1.083201 13 H 4.172531 2.653620 2.141930 1.082043 2.151846 14 O 2.388656 1.217032 2.366174 2.795592 4.181552 15 C 1.522816 2.541208 3.921902 5.026045 6.294873 16 C 2.607744 3.350284 4.717755 5.688068 6.974499 17 C 3.005589 3.475746 4.592573 5.466536 6.654348 18 C 4.395556 4.764749 5.815146 6.547789 7.693618 19 C 5.239042 5.705071 6.914084 7.644601 8.865058 20 C 5.027455 5.635179 7.004016 7.810219 9.113806 21 C 3.874711 4.599475 6.029886 6.930598 8.257065 22 H 4.169354 4.957174 6.428202 7.347801 8.693723 23 H 5.982213 6.602982 8.007891 8.791656 10.116204 24 H 6.297058 6.709309 7.868177 8.529469 9.715798 25 H 5.017430 5.241515 6.081944 6.709797 7.736000 26 H 2.648732 2.950490 3.807084 4.694452 5.784027 27 O 2.367821 3.314335 4.663949 5.727634 6.992503 28 H 1.092153 2.141257 2.861660 4.173086 5.188397 29 H 1.092259 2.155508 2.826353 4.148170 5.145309 6 7 8 9 10 6 C 0.000000 7 C 1.391352 0.000000 8 C 2.409415 1.390144 0.000000 9 H 3.382802 2.135422 1.082075 0.000000 10 H 2.149945 1.083044 2.145321 2.452475 0.000000 11 H 1.083449 2.148489 3.390829 4.274162 2.476522 12 H 2.151731 3.394151 3.867859 4.949798 4.290295 13 H 3.394652 3.865195 3.388338 4.290413 4.948225 14 O 5.004933 4.785702 3.635142 3.984289 5.740793 15 C 6.655142 5.877141 4.487646 4.111288 6.506155 16 C 7.419606 6.716191 5.363950 5.042200 7.365614 17 C 7.076412 6.435909 5.194181 4.961717 7.078068 18 C 8.165444 7.601118 6.434811 6.236531 8.232160 19 C 9.401257 8.828881 7.598562 7.354102 9.472627 20 C 9.668816 9.042168 7.722399 7.415633 9.696578 21 C 8.770658 8.089832 6.726362 6.383918 8.740782 22 H 9.208433 8.504960 7.119478 6.741303 9.145944 23 H 10.703567 10.082125 8.748368 8.426390 10.738212 24 H 10.271517 9.740617 8.553765 8.330238 10.377042 25 H 8.175629 7.678297 6.639377 6.507272 8.281025 26 H 6.121436 5.480233 4.310367 4.138025 6.110174 27 O 7.357656 6.574731 5.205626 4.793313 7.173245 28 H 5.225185 4.260752 2.936895 2.402866 4.755893 29 H 5.160182 4.181976 2.862383 2.314105 4.667143 11 12 13 14 15 11 H 0.000000 12 H 2.478777 0.000000 13 H 4.291264 2.481402 0.000000 14 O 6.065743 4.831124 2.459253 0.000000 15 C 7.726712 7.169294 5.065969 2.759143 0.000000 16 C 8.483425 7.782528 5.603199 3.308747 1.491373 17 C 8.094255 7.429949 5.424363 3.518165 2.535778 18 C 9.144343 8.384794 6.410484 4.648558 3.804807 19 C 10.407789 9.533946 7.404857 5.429586 4.285901 20 C 10.719935 9.816834 7.541754 5.300858 3.768302 21 C 9.841548 9.016433 6.724974 4.345391 2.484510 22 H 10.288549 9.458323 7.127385 4.675512 2.652687 23 H 11.761294 10.796858 8.470213 6.196981 4.627595 24 H 11.252237 10.336906 8.253292 6.392629 5.369325 25 H 9.089533 8.376903 6.606025 5.180256 4.678581 26 H 7.112272 6.590487 4.794358 3.243608 2.775308 27 O 8.419769 7.846484 5.721975 3.406758 1.218490 28 H 6.238133 6.182806 4.601459 3.062796 2.120246 29 H 6.168967 6.146293 4.599075 3.120318 2.174899 16 17 18 19 20 16 C 0.000000 17 C 1.398903 0.000000 18 C 2.420777 1.390031 0.000000 19 C 2.795202 2.408939 1.391182 0.000000 20 C 2.420241 2.783561 2.412073 1.394285 0.000000 21 C 1.400699 2.412114 2.782421 2.407858 1.386189 22 H 2.141004 3.386364 3.864343 3.394625 2.151801 23 H 3.400779 3.866828 3.393855 2.151778 1.083268 24 H 3.878697 3.390545 2.148491 1.083495 2.151782 25 H 3.400156 2.145469 1.083075 2.149797 3.394781 26 H 2.162335 1.082025 2.133502 3.381198 3.865421 27 O 2.363854 3.633415 4.784201 5.003450 4.179522 28 H 3.463222 4.031303 5.415377 6.184339 5.837249 29 H 2.807654 2.789013 4.111213 5.117131 5.132622 21 22 23 24 25 21 C 0.000000 22 H 1.082031 0.000000 23 H 2.143537 2.481908 0.000000 24 H 3.389361 4.291505 2.479007 0.000000 25 H 3.865493 4.947399 4.290143 2.476538 0.000000 26 H 3.400994 4.289469 4.948672 4.272369 2.449977 27 O 2.793755 2.456344 4.829120 6.064293 5.739362 28 H 4.586155 4.672160 6.723214 7.254254 6.060661 29 H 4.152693 4.629060 6.144968 6.122183 4.577063 26 27 28 29 26 H 0.000000 27 O 3.985046 0.000000 28 H 3.696770 2.462449 0.000000 29 H 2.198571 3.169647 1.757593 0.000000 Stoichiometry C15H12O2 Framework group C1[X(C15H12O2)] Deg. of freedom 81 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 0.065995 1.086179 -0.623012 2 6 0 0.900706 0.433928 0.478668 3 6 0 2.315818 0.067006 0.170513 4 6 0 3.076002 -0.546734 1.174071 5 6 0 4.393928 -0.906270 0.937376 6 6 0 4.972171 -0.656101 -0.306250 7 6 0 4.226896 -0.045448 -1.310007 8 6 0 2.904882 0.314155 -1.074496 9 1 0 2.342408 0.790500 -1.866711 10 1 0 4.674541 0.151732 -2.276298 11 1 0 6.002309 -0.936226 -0.491209 12 1 0 4.973540 -1.380947 1.719716 13 1 0 2.614398 -0.733234 2.134776 14 8 0 0.421788 0.231984 1.579133 15 6 0 -1.358076 1.394009 -0.180031 16 6 0 -2.383002 0.310640 -0.174371 17 6 0 -2.091443 -1.005137 -0.549408 18 6 0 -3.082211 -1.979865 -0.527715 19 6 0 -4.374792 -1.650027 -0.132962 20 6 0 -4.675879 -0.341745 0.243570 21 6 0 -3.687498 0.629964 0.223474 22 1 0 -3.905162 1.648764 0.515812 23 1 0 -5.681495 -0.084184 0.553196 24 1 0 -5.146688 -2.410211 -0.116920 25 1 0 -2.844740 -2.996015 -0.817713 26 1 0 -1.092061 -1.284571 -0.855886 27 8 0 -1.643106 2.532529 0.147454 28 1 0 0.532494 2.035898 -0.893591 29 1 0 0.080013 0.455069 -1.514378 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1718439 0.2186807 0.2054820 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 565 symmetry adapted cartesian basis functions of A symmetry. There are 531 symmetry adapted basis functions of A symmetry. 531 basis functions, 810 primitive gaussians, 565 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1057.9860348124 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 29. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 531 RedAO= T EigKep= 1.18D-06 NBF= 531 NBsUse= 530 1.00D-06 EigRej= 3.74D-07 NBFU= 530 Initial guess from the checkpoint file: "/scratch/webmo-1704971/123059/Gau-1405282.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999993 -0.003720 0.000276 -0.000624 Ang= -0.43 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= 16454892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2262 1423. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 1447 579. Error on total polarization charges = 0.01585 SCF Done: E(RB3LYP) = -729.493729887 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004076 -0.000067569 0.000125830 2 6 0.000127341 -0.000005859 -0.000100905 3 6 0.000003355 -0.000028395 -0.000000916 4 6 -0.000017788 -0.000000778 -0.000006141 5 6 -0.000008090 -0.000000051 0.000028979 6 6 0.000005844 0.000007766 -0.000005458 7 6 0.000009902 -0.000000434 -0.000006957 8 6 -0.000001543 0.000006525 -0.000048476 9 1 -0.000001531 0.000000449 0.000027475 10 1 -0.000003201 0.000002434 0.000001193 11 1 -0.000000243 -0.000000133 -0.000003445 12 1 0.000009405 -0.000002425 -0.000007012 13 1 0.000005152 0.000003098 0.000017109 14 8 -0.000077441 0.000088752 0.000085508 15 6 0.000093199 -0.000077184 -0.000022826 16 6 -0.000046544 -0.000015623 0.000017347 17 6 0.000043333 -0.000033061 0.000002171 18 6 0.000021770 -0.000010988 0.000004211 19 6 -0.000021965 0.000004610 0.000015245 20 6 -0.000027582 -0.000009519 -0.000018877 21 6 0.000030763 0.000020101 -0.000005631 22 1 -0.000027098 -0.000009390 -0.000002924 23 1 0.000002892 -0.000005963 0.000010261 24 1 0.000001628 -0.000000689 -0.000002601 25 1 -0.000008001 0.000001157 -0.000001566 26 1 -0.000023134 -0.000006896 -0.000020391 27 8 -0.000052630 0.000083422 -0.000034864 28 1 0.000007638 0.000022245 0.000027935 29 1 -0.000041356 0.000034398 -0.000074273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127341 RMS 0.000037381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000118768 RMS 0.000027052 Search for a local minimum. Step number 7 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.46D-06 DEPred=-1.07D-06 R= 2.30D+00 TightC=F SS= 1.41D+00 RLast= 3.93D-02 DXNew= 2.1213D-01 1.1793D-01 Trust test= 2.30D+00 RLast= 3.93D-02 DXMaxT set to 1.26D-01 ITU= 1 1 -1 1 -1 0 0 Eigenvalues --- 0.00135 0.00615 0.00745 0.00958 0.01703 Eigenvalues --- 0.01808 0.02069 0.02104 0.02159 0.02164 Eigenvalues --- 0.02176 0.02180 0.02191 0.02194 0.02199 Eigenvalues --- 0.02206 0.02211 0.02215 0.02217 0.02221 Eigenvalues --- 0.02230 0.02234 0.03632 0.03730 0.04772 Eigenvalues --- 0.06377 0.09767 0.13762 0.15279 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16004 0.16030 0.16058 0.21451 0.22000 Eigenvalues --- 0.22001 0.22020 0.22312 0.23449 0.23559 Eigenvalues --- 0.24072 0.24863 0.25011 0.25124 0.25586 Eigenvalues --- 0.27096 0.28972 0.30007 0.31676 0.33110 Eigenvalues --- 0.34570 0.34731 0.35556 0.35566 0.35584 Eigenvalues --- 0.35590 0.35602 0.35614 0.35718 0.35722 Eigenvalues --- 0.35726 0.35913 0.42171 0.42370 0.42612 Eigenvalues --- 0.42671 0.46110 0.46230 0.46418 0.46931 Eigenvalues --- 0.47106 0.47570 0.47709 0.47971 0.87375 Eigenvalues --- 0.98093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-2.05122583D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.93141 -0.10672 -0.28981 -0.34467 -0.00091 RFO-DIIS coefs: 0.03609 -0.22539 Iteration 1 RMS(Cart)= 0.01630097 RMS(Int)= 0.00003353 Iteration 2 RMS(Cart)= 0.00008754 RMS(Int)= 0.00000288 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88817 0.00000 0.00041 -0.00030 0.00011 2.88829 R2 2.87771 0.00003 -0.00070 0.00067 -0.00002 2.87768 R3 2.06387 0.00001 0.00011 0.00010 0.00021 2.06408 R4 2.06407 -0.00002 0.00004 -0.00020 -0.00016 2.06391 R5 2.82331 -0.00000 -0.00152 0.00107 -0.00045 2.82286 R6 2.29986 0.00012 0.00073 -0.00053 0.00020 2.30005 R7 2.64675 0.00003 0.00005 -0.00002 0.00003 2.64679 R8 2.64435 0.00000 0.00020 -0.00009 0.00011 2.64447 R9 2.61999 0.00001 -0.00003 0.00002 -0.00001 2.61998 R10 2.04476 0.00001 -0.00004 0.00007 0.00003 2.04479 R11 2.63449 0.00001 0.00004 -0.00005 -0.00001 2.63449 R12 2.04695 -0.00001 0.00001 -0.00001 -0.00001 2.04695 R13 2.62927 0.00001 0.00013 -0.00012 0.00002 2.62929 R14 2.04742 -0.00000 -0.00002 0.00001 -0.00001 2.04741 R15 2.62699 0.00001 -0.00010 0.00007 -0.00004 2.62695 R16 2.04666 -0.00001 -0.00001 0.00000 -0.00001 2.04665 R17 2.04483 -0.00003 0.00012 -0.00020 -0.00008 2.04475 R18 2.81829 0.00008 -0.00079 0.00095 0.00016 2.81845 R19 2.30261 0.00010 0.00056 -0.00054 0.00002 2.30263 R20 2.64354 0.00004 0.00002 0.00015 0.00017 2.64371 R21 2.64694 0.00003 -0.00004 -0.00004 -0.00008 2.64686 R22 2.62678 0.00001 -0.00011 0.00007 -0.00004 2.62674 R23 2.04473 -0.00003 0.00023 -0.00023 0.00001 2.04474 R24 2.62895 0.00001 0.00013 -0.00010 0.00003 2.62898 R25 2.04672 -0.00000 0.00000 0.00000 0.00000 2.04672 R26 2.63482 -0.00000 0.00003 -0.00008 -0.00005 2.63476 R27 2.04751 -0.00000 -0.00002 0.00002 -0.00000 2.04750 R28 2.61952 0.00002 0.00002 0.00004 0.00006 2.61957 R29 2.04708 -0.00001 0.00001 -0.00003 -0.00002 2.04706 R30 2.04474 0.00000 0.00000 0.00004 0.00004 2.04478 A1 1.96852 0.00011 -0.00005 0.00070 0.00064 1.96916 A2 1.89274 -0.00010 -0.00108 -0.00046 -0.00154 1.89120 A3 1.91203 0.00007 0.00161 0.00077 0.00238 1.91441 A4 1.87101 0.00002 0.00054 -0.00064 -0.00010 1.87091 A5 1.94571 -0.00012 -0.00097 -0.00046 -0.00143 1.94428 A6 1.87003 0.00001 -0.00009 0.00002 -0.00007 1.86995 A7 2.06398 0.00002 0.00081 -0.00007 0.00074 2.06472 A8 2.10329 0.00003 -0.00111 0.00048 -0.00063 2.10266 A9 2.11587 -0.00005 0.00028 -0.00041 -0.00013 2.11574 A10 2.06453 -0.00001 0.00068 -0.00064 0.00004 2.06457 A11 2.13988 -0.00000 -0.00063 0.00064 0.00001 2.13989 A12 2.07878 0.00001 -0.00006 0.00000 -0.00006 2.07872 A13 2.10278 -0.00000 0.00006 -0.00005 0.00001 2.10279 A14 2.07163 0.00002 0.00025 -0.00026 -0.00001 2.07162 A15 2.10878 -0.00002 -0.00031 0.00030 -0.00000 2.10877 A16 2.09444 -0.00001 -0.00001 0.00002 0.00001 2.09445 A17 2.09322 0.00001 -0.00014 0.00012 -0.00002 2.09320 A18 2.09553 -0.00000 0.00015 -0.00015 0.00001 2.09553 A19 2.09455 0.00001 -0.00003 0.00004 0.00001 2.09456 A20 2.09469 -0.00001 0.00001 -0.00000 0.00000 2.09469 A21 2.09394 -0.00000 0.00002 -0.00003 -0.00001 2.09393 A22 2.09521 0.00000 0.00005 -0.00006 -0.00001 2.09520 A23 2.09690 -0.00000 0.00007 -0.00008 -0.00001 2.09689 A24 2.09107 0.00000 -0.00011 0.00013 0.00002 2.09110 A25 2.10061 -0.00001 -0.00001 0.00004 0.00003 2.10064 A26 2.10635 0.00000 0.00005 -0.00011 -0.00006 2.10628 A27 2.07622 0.00000 -0.00004 0.00007 0.00003 2.07625 A28 2.09086 0.00002 -0.00087 0.00038 -0.00051 2.09035 A29 2.07809 0.00001 0.00071 -0.00010 0.00059 2.07868 A30 2.11410 -0.00003 0.00019 -0.00027 -0.00010 2.11400 A31 2.14005 0.00001 -0.00091 0.00089 -0.00002 2.14004 A32 2.06634 0.00000 0.00090 -0.00081 0.00009 2.06643 A33 2.07679 -0.00001 0.00001 -0.00009 -0.00008 2.07672 A34 2.10229 0.00000 -0.00001 0.00008 0.00007 2.10236 A35 2.10754 0.00001 -0.00004 0.00003 -0.00001 2.10753 A36 2.07334 -0.00001 0.00005 -0.00011 -0.00006 2.07328 A37 2.09488 0.00000 0.00002 -0.00007 -0.00005 2.09483 A38 2.09144 0.00001 -0.00011 0.00021 0.00011 2.09155 A39 2.09686 -0.00001 0.00009 -0.00014 -0.00005 2.09681 A40 2.09409 0.00001 -0.00001 0.00002 0.00001 2.09410 A41 2.09414 -0.00000 0.00003 -0.00005 -0.00001 2.09412 A42 2.09496 -0.00000 -0.00003 0.00003 0.00000 2.09496 A43 2.09424 0.00000 -0.00005 0.00009 0.00004 2.09428 A44 2.09526 -0.00001 0.00008 -0.00012 -0.00003 2.09523 A45 2.09368 0.00001 -0.00003 0.00003 -0.00000 2.09368 A46 2.10407 0.00000 0.00004 -0.00003 0.00001 2.10408 A47 2.07001 0.00003 0.00008 -0.00008 -0.00000 2.07001 A48 2.10910 -0.00003 -0.00012 0.00011 -0.00001 2.10909 D1 3.13111 -0.00003 -0.01784 -0.00035 -0.01820 3.11291 D2 -0.02094 -0.00006 -0.01948 -0.00053 -0.02001 -0.04096 D3 -1.08260 -0.00000 -0.01793 -0.00103 -0.01895 -1.10155 D4 2.04853 -0.00003 -0.01956 -0.00121 -0.02077 2.02776 D5 0.95296 -0.00001 -0.01776 -0.00084 -0.01860 0.93436 D6 -2.19909 -0.00003 -0.01939 -0.00102 -0.02042 -2.21951 D7 -1.40773 -0.00007 0.00657 -0.00029 0.00628 -1.40145 D8 1.75124 -0.00006 0.00808 -0.00097 0.00711 1.75834 D9 2.79335 -0.00002 0.00757 0.00029 0.00787 2.80122 D10 -0.33087 -0.00002 0.00909 -0.00039 0.00870 -0.32218 D11 0.75192 0.00002 0.00791 0.00090 0.00880 0.76072 D12 -2.37230 0.00003 0.00942 0.00022 0.00963 -2.36267 D13 -3.12721 -0.00001 0.00701 -0.00215 0.00486 -3.12235 D14 0.01584 -0.00000 0.00724 -0.00123 0.00601 0.02185 D15 0.02492 0.00002 0.00866 -0.00197 0.00669 0.03162 D16 -3.11521 0.00002 0.00889 -0.00105 0.00784 -3.10737 D17 -3.14151 0.00001 0.00029 0.00046 0.00076 -3.14075 D18 -0.00034 0.00000 0.00054 0.00032 0.00086 0.00052 D19 -0.00132 -0.00000 0.00007 -0.00042 -0.00035 -0.00167 D20 3.13985 -0.00000 0.00031 -0.00056 -0.00025 3.13960 D21 3.14015 -0.00001 -0.00088 -0.00045 -0.00132 3.13882 D22 0.00285 -0.00000 -0.00026 -0.00048 -0.00074 0.00211 D23 0.00002 -0.00000 -0.00064 0.00047 -0.00017 -0.00014 D24 -3.13727 0.00000 -0.00002 0.00044 0.00041 -3.13685 D25 0.00124 0.00000 0.00042 0.00013 0.00054 0.00178 D26 -3.14101 0.00000 0.00046 0.00006 0.00052 -3.14050 D27 -3.13992 0.00000 0.00016 0.00028 0.00044 -3.13948 D28 0.00101 0.00000 0.00020 0.00021 0.00041 0.00142 D29 0.00015 -0.00000 -0.00033 0.00011 -0.00022 -0.00007 D30 3.14071 -0.00000 -0.00018 -0.00001 -0.00019 3.14052 D31 -3.14078 -0.00000 -0.00037 0.00018 -0.00019 -3.14098 D32 -0.00022 0.00000 -0.00022 0.00006 -0.00017 -0.00038 D33 -0.00144 0.00000 -0.00025 -0.00005 -0.00030 -0.00174 D34 3.13944 -0.00000 -0.00011 -0.00011 -0.00023 3.13921 D35 3.14118 -0.00000 -0.00039 0.00007 -0.00032 3.14086 D36 -0.00112 -0.00000 -0.00026 0.00001 -0.00025 -0.00138 D37 0.00135 0.00000 0.00073 -0.00024 0.00049 0.00184 D38 3.13872 -0.00000 0.00013 -0.00021 -0.00008 3.13864 D39 -3.13953 0.00000 0.00060 -0.00018 0.00042 -3.13911 D40 -0.00217 -0.00000 -0.00001 -0.00015 -0.00015 -0.00232 D41 0.01304 -0.00002 0.00120 -0.00115 0.00006 0.01310 D42 -3.12866 -0.00001 0.00201 -0.00152 0.00049 -3.12817 D43 3.13690 -0.00003 -0.00033 -0.00045 -0.00078 3.13612 D44 -0.00480 -0.00002 0.00047 -0.00082 -0.00035 -0.00515 D45 -3.14123 0.00001 0.00066 -0.00035 0.00030 -3.14093 D46 0.00632 0.00000 0.00006 0.00033 0.00039 0.00671 D47 0.00047 -0.00001 -0.00015 0.00002 -0.00013 0.00034 D48 -3.13516 -0.00001 -0.00075 0.00070 -0.00005 -3.13521 D49 3.13988 -0.00000 -0.00069 0.00031 -0.00038 3.13949 D50 -0.00384 -0.00001 -0.00052 -0.00006 -0.00057 -0.00442 D51 -0.00182 0.00001 0.00008 -0.00004 0.00003 -0.00179 D52 3.13765 0.00000 0.00026 -0.00041 -0.00016 3.13749 D53 0.00153 0.00000 0.00011 0.00001 0.00012 0.00165 D54 -3.13888 0.00000 -0.00009 0.00019 0.00010 -3.13879 D55 3.13728 0.00000 0.00070 -0.00066 0.00004 3.13732 D56 -0.00313 0.00000 0.00050 -0.00048 0.00001 -0.00312 D57 -0.00220 0.00001 -0.00001 -0.00001 -0.00001 -0.00221 D58 3.14091 -0.00000 -0.00006 -0.00008 -0.00014 3.14077 D59 3.13821 0.00001 0.00020 -0.00018 0.00001 3.13822 D60 -0.00187 -0.00000 0.00015 -0.00025 -0.00011 -0.00198 D61 0.00086 -0.00001 -0.00006 -0.00002 -0.00008 0.00077 D62 -3.13928 -0.00000 -0.00040 0.00040 -0.00000 -3.13928 D63 3.14094 0.00000 -0.00001 0.00005 0.00004 3.14098 D64 0.00080 0.00000 -0.00035 0.00047 0.00012 0.00092 D65 0.00116 -0.00000 0.00002 0.00005 0.00007 0.00124 D66 -3.13825 0.00000 -0.00016 0.00042 0.00027 -3.13799 D67 3.14130 -0.00000 0.00036 -0.00037 -0.00001 3.14129 D68 0.00188 0.00000 0.00018 0.00000 0.00019 0.00207 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.061164 0.001800 NO RMS Displacement 0.016319 0.001200 NO Predicted change in Energy=-3.998001D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013429 0.064730 -0.017318 2 6 0 -0.017431 0.092999 1.510831 3 6 0 1.293486 0.025469 2.223824 4 6 0 1.288256 0.027695 3.624432 5 6 0 2.478869 -0.032550 4.332257 6 6 0 3.693117 -0.093796 3.650061 7 6 0 3.710394 -0.094562 2.258808 8 6 0 2.517235 -0.036366 1.547872 9 1 0 2.551280 -0.035163 0.466373 10 1 0 4.652581 -0.139855 1.726637 11 1 0 4.623718 -0.139876 4.202973 12 1 0 2.464395 -0.031322 5.415357 13 1 0 0.338424 0.077569 4.140356 14 8 0 -1.065204 0.181570 2.123814 15 6 0 -1.414689 0.099647 -0.612449 16 6 0 -2.222959 -1.152116 -0.677560 17 6 0 -1.753616 -2.378686 -0.195454 18 6 0 -2.545075 -3.518259 -0.279693 19 6 0 -3.812727 -3.444931 -0.848118 20 6 0 -4.290424 -2.227337 -1.331052 21 6 0 -3.501820 -1.090504 -1.245506 22 1 0 -3.860116 -0.137884 -1.612901 23 1 0 -5.278171 -2.168606 -1.771909 24 1 0 -4.428803 -4.333778 -0.914141 25 1 0 -2.172724 -4.462153 0.099087 26 1 0 -0.772550 -2.457657 0.254056 27 8 0 -1.848321 1.152624 -1.045976 28 1 0 0.512119 0.952353 -0.376431 29 1 0 0.546803 -0.804847 -0.367772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528415 0.000000 3 C 2.594665 1.493795 0.000000 4 C 3.867569 2.485235 1.400619 0.000000 5 C 5.013962 3.769313 2.419502 1.386436 0.000000 6 C 5.216634 4.287116 2.794029 2.408064 1.394109 7 C 4.367262 3.806747 2.420139 2.783276 2.412403 8 C 2.977297 2.538235 1.399391 2.413834 2.784653 9 H 2.611832 2.775895 2.162025 3.401840 3.866563 10 H 4.985467 4.680791 3.399713 3.866314 3.394967 11 H 6.273424 5.370486 3.877475 3.389410 2.151421 12 H 5.971833 4.628200 3.400020 2.143408 1.083197 13 H 4.172555 2.653539 2.141951 1.082056 2.151850 14 O 2.388373 1.217136 2.365965 2.795408 4.181330 15 C 1.522803 2.541789 3.922264 5.026156 6.295028 16 C 2.607423 3.347196 4.708516 5.676946 6.961241 17 C 3.005040 3.469146 4.573587 5.443820 6.627100 18 C 4.394984 4.757746 5.793113 6.520000 7.658999 19 C 5.238570 5.699637 6.895935 7.621211 8.835430 20 C 5.027142 5.631938 6.992305 7.795104 9.094695 21 C 3.874517 4.597721 6.023007 6.921812 8.246172 22 H 4.169405 4.957543 6.427034 7.345938 8.691302 23 H 5.981964 6.600502 7.997908 8.778507 10.099270 24 H 6.296562 6.703510 7.848213 8.503284 9.682003 25 H 5.016849 5.233328 6.055401 6.675715 7.692752 26 H 2.648083 2.942029 3.783438 4.667261 5.751921 27 O 2.368223 3.318467 4.672582 5.737272 7.003899 28 H 1.092262 2.140250 2.868967 4.179029 5.197103 29 H 1.092173 2.157229 2.821937 4.144945 5.140000 6 7 8 9 10 6 C 0.000000 7 C 1.391360 0.000000 8 C 2.409398 1.390125 0.000000 9 H 3.382764 2.135391 1.082035 0.000000 10 H 2.149943 1.083040 2.145314 2.452487 0.000000 11 H 1.083445 2.148485 3.390803 4.274124 2.476504 12 H 2.151727 3.394159 3.867850 4.949748 4.290291 13 H 3.394660 3.865234 3.388388 4.290407 4.948259 14 O 5.004685 4.785479 3.634979 3.984098 5.740569 15 C 6.655530 5.877781 4.488374 4.112291 6.506954 16 C 7.405963 6.704129 5.354146 5.034831 7.353767 17 C 7.048092 6.410619 5.173569 4.945932 7.053096 18 C 8.129265 7.569451 6.410191 6.217830 8.200319 19 C 9.370241 8.802006 7.578093 7.338596 9.445335 20 C 9.648855 9.024905 7.709265 7.405759 9.679069 21 C 8.759401 8.080108 6.718868 6.378424 8.731073 22 H 9.206087 8.503213 7.118384 6.740914 9.144317 23 H 10.685813 10.066908 8.737032 8.417944 10.722663 24 H 10.235964 9.710051 8.530925 8.312969 10.345735 25 H 8.130194 7.638804 6.609257 6.484547 8.241115 26 H 6.087928 5.449774 4.284774 4.118422 6.080523 27 O 7.369793 6.586075 5.215344 4.801513 7.184679 28 H 5.236965 4.274281 2.949745 2.417371 4.770665 29 H 5.152462 4.172738 2.853569 2.303506 4.656843 11 12 13 14 15 11 H 0.000000 12 H 2.478777 0.000000 13 H 4.291264 2.481379 0.000000 14 O 6.065481 4.830906 2.459152 0.000000 15 C 7.727096 7.169302 5.065870 2.759707 0.000000 16 C 8.468838 7.768597 5.593310 3.311617 1.491460 17 C 8.064045 7.401550 5.404541 3.522474 2.535921 18 C 9.104908 8.347881 6.386030 4.653558 3.804964 19 C 10.373549 9.501900 7.384100 5.434406 4.286043 20 C 10.697890 9.796126 7.528288 5.304806 3.768434 21 C 9.829241 9.004703 6.717095 4.348285 2.484620 22 H 10.285904 9.455538 7.125596 4.677245 2.652817 23 H 11.741480 10.778316 8.458505 6.200732 4.627723 24 H 11.212573 10.299993 8.230089 6.397760 5.369465 25 H 9.039667 8.330538 6.576230 5.185585 4.678774 26 H 7.077129 6.557739 4.771264 3.247639 2.775423 27 O 8.432633 7.858121 5.730238 3.406433 1.218500 28 H 6.250532 6.190622 4.603996 3.055041 2.120235 29 H 6.160774 6.141668 4.598402 3.127233 2.173804 16 17 18 19 20 16 C 0.000000 17 C 1.398993 0.000000 18 C 2.420886 1.390011 0.000000 19 C 2.795255 2.408897 1.391196 0.000000 20 C 2.420240 2.783502 2.412070 1.394258 0.000000 21 C 1.400659 2.412103 2.782472 2.407884 1.386219 22 H 2.140984 3.386398 3.864416 3.394657 2.151840 23 H 3.400761 3.866760 3.393830 2.151724 1.083258 24 H 3.878748 3.390504 2.148493 1.083493 2.151757 25 H 3.400301 2.145517 1.083077 2.149779 3.394754 26 H 2.162412 1.082028 2.133450 3.381150 3.865365 27 O 2.363876 3.633526 4.784329 5.003554 4.179625 28 H 3.464119 4.032633 5.416841 6.185700 5.838334 29 H 2.808584 2.792596 4.114617 5.119207 5.133239 21 22 23 24 25 21 C 0.000000 22 H 1.082053 0.000000 23 H 2.143555 2.481934 0.000000 24 H 3.389384 4.291526 2.478943 0.000000 25 H 3.865546 4.947474 4.290080 2.476490 0.000000 26 H 3.400986 4.289514 4.948606 4.272317 2.450002 27 O 2.793831 2.456447 4.829225 6.064394 5.739524 28 H 4.586966 4.672677 6.724225 7.255688 6.062291 29 H 4.152513 4.627755 6.145059 6.124420 4.581449 26 27 28 29 26 H 0.000000 27 O 3.985159 0.000000 28 H 3.698115 2.461722 0.000000 29 H 2.204346 3.166744 1.757563 0.000000 Stoichiometry C15H12O2 Framework group C1[X(C15H12O2)] Deg. of freedom 81 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 0.064183 1.100614 -0.623699 2 6 0 0.899588 0.454504 0.481152 3 6 0 2.310647 0.074361 0.171593 4 6 0 3.068688 -0.539091 1.176972 5 6 0 4.383316 -0.909853 0.939289 6 6 0 4.960614 -0.670802 -0.306955 7 6 0 4.217627 -0.060207 -1.312453 8 6 0 2.898730 0.310094 -1.076158 9 1 0 2.338030 0.786262 -1.869681 10 1 0 4.664643 0.128528 -2.280714 11 1 0 5.988237 -0.959543 -0.492623 12 1 0 4.961094 -1.384633 1.722916 13 1 0 2.608000 -0.716535 2.139846 14 8 0 0.424311 0.269630 1.586301 15 6 0 -1.363381 1.400095 -0.186320 16 6 0 -2.379201 0.308099 -0.175983 17 6 0 -2.075516 -1.007745 -0.541374 18 6 0 -3.058069 -1.990638 -0.516035 19 6 0 -4.354574 -1.669018 -0.127370 20 6 0 -4.667772 -0.360833 0.239390 21 6 0 -3.687518 0.619037 0.215770 22 1 0 -3.914609 1.637872 0.500804 23 1 0 -5.676453 -0.109701 0.544258 24 1 0 -5.120129 -2.435523 -0.108592 25 1 0 -2.811262 -3.006704 -0.798439 26 1 0 -1.072907 -1.280829 -0.843014 27 8 0 -1.659178 2.538492 0.131955 28 1 0 0.526305 2.053265 -0.891908 29 1 0 0.083822 0.470871 -1.515820 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1620500 0.2196448 0.2060731 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 565 symmetry adapted cartesian basis functions of A symmetry. There are 531 symmetry adapted basis functions of A symmetry. 531 basis functions, 810 primitive gaussians, 565 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1058.2629557843 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 29. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 531 RedAO= T EigKep= 1.18D-06 NBF= 531 NBsUse= 530 1.00D-06 EigRej= 3.83D-07 NBFU= 530 Initial guess from the checkpoint file: "/scratch/webmo-1704971/123059/Gau-1405282.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999995 0.003158 0.000113 -0.000785 Ang= 0.37 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= 16412763. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2162. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1716 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2162. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1447 580. Error on total polarization charges = 0.01580 SCF Done: E(RB3LYP) = -729.493731630 A.U. after 11 cycles NFock= 11 Conv=0.39D-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 0.000028000 -0.000106894 0.000107136 2 6 -0.000110610 0.000027943 -0.000122892 3 6 0.000127030 -0.000005045 0.000000721 4 6 -0.000031144 0.000000330 -0.000002179 5 6 -0.000013895 -0.000005361 0.000029743 6 6 0.000008665 0.000005679 -0.000013341 7 6 0.000013126 -0.000000893 0.000005148 8 6 -0.000042183 0.000006250 -0.000018556 9 1 0.000001566 0.000007512 -0.000005303 10 1 -0.000002613 0.000001153 -0.000000978 11 1 0.000001072 -0.000002039 -0.000001491 12 1 0.000010510 0.000002554 -0.000005389 13 1 0.000014254 -0.000000332 0.000013586 14 8 -0.000010380 0.000022123 0.000028994 15 6 0.000049430 0.000027969 -0.000038699 16 6 -0.000012387 -0.000096025 0.000037580 17 6 0.000040277 0.000033517 0.000012419 18 6 0.000003064 -0.000006297 -0.000005638 19 6 -0.000014437 -0.000005035 0.000008237 20 6 -0.000024733 0.000003616 -0.000014793 21 6 0.000006618 0.000039275 -0.000000962 22 1 -0.000022283 -0.000022433 -0.000012006 23 1 -0.000001510 -0.000002099 0.000007729 24 1 -0.000000718 -0.000000024 0.000000782 25 1 0.000000561 0.000005244 0.000000301 26 1 0.000012585 0.000007625 -0.000026162 27 8 -0.000029301 0.000035400 0.000005964 28 1 0.000018363 0.000023035 0.000017200 29 1 -0.000018929 0.000003253 -0.000007155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127030 RMS 0.000034218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080335 RMS 0.000020859 Search for a local minimum. Step number 8 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.74D-06 DEPred=-4.00D-07 R= 4.36D+00 TightC=F SS= 1.41D+00 RLast= 5.36D-02 DXNew= 2.1213D-01 1.6068D-01 Trust test= 4.36D+00 RLast= 5.36D-02 DXMaxT set to 1.61D-01 ITU= 1 1 1 -1 1 -1 0 0 Eigenvalues --- 0.00093 0.00547 0.00744 0.00955 0.01701 Eigenvalues --- 0.01789 0.02086 0.02122 0.02160 0.02166 Eigenvalues --- 0.02177 0.02182 0.02192 0.02192 0.02199 Eigenvalues --- 0.02206 0.02211 0.02215 0.02217 0.02222 Eigenvalues --- 0.02230 0.02236 0.03552 0.03732 0.04785 Eigenvalues --- 0.06380 0.09760 0.13053 0.15410 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16010 0.16030 0.16064 0.21305 0.22001 Eigenvalues --- 0.22002 0.22021 0.22123 0.23500 0.23573 Eigenvalues --- 0.24273 0.24951 0.25013 0.25145 0.25548 Eigenvalues --- 0.28178 0.29121 0.30794 0.32485 0.33111 Eigenvalues --- 0.34554 0.34842 0.35557 0.35566 0.35584 Eigenvalues --- 0.35592 0.35603 0.35616 0.35721 0.35726 Eigenvalues --- 0.35732 0.35939 0.42171 0.42319 0.42605 Eigenvalues --- 0.42727 0.46123 0.46303 0.46430 0.46974 Eigenvalues --- 0.47112 0.47594 0.47716 0.47818 0.87603 Eigenvalues --- 0.98092 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-7.29965683D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83257 0.19648 0.60173 -0.18833 -0.26143 RFO-DIIS coefs: -0.02744 -0.02670 -0.12688 Iteration 1 RMS(Cart)= 0.00260801 RMS(Int)= 0.00000384 Iteration 2 RMS(Cart)= 0.00000275 RMS(Int)= 0.00000372 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88829 -0.00008 0.00034 -0.00047 -0.00012 2.88816 R2 2.87768 0.00000 -0.00049 0.00040 -0.00010 2.87758 R3 2.06408 0.00002 0.00004 0.00004 0.00008 2.06415 R4 2.06391 -0.00001 0.00001 -0.00004 -0.00003 2.06388 R5 2.82286 0.00008 -0.00070 0.00069 -0.00002 2.82285 R6 2.30005 0.00003 0.00033 -0.00027 0.00006 2.30012 R7 2.64679 0.00003 -0.00007 0.00010 0.00002 2.64681 R8 2.64447 -0.00002 0.00007 -0.00008 -0.00001 2.64446 R9 2.61998 0.00001 0.00001 -0.00001 0.00001 2.61999 R10 2.04479 -0.00000 -0.00002 0.00000 -0.00001 2.04478 R11 2.63449 0.00001 -0.00001 0.00003 0.00001 2.63450 R12 2.04695 -0.00000 -0.00001 0.00000 -0.00001 2.04694 R13 2.62929 0.00000 -0.00002 0.00002 0.00000 2.62929 R14 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04742 R15 2.62695 0.00001 -0.00002 0.00002 0.00000 2.62696 R16 2.04665 -0.00000 0.00000 -0.00001 -0.00000 2.04665 R17 2.04475 0.00000 0.00004 -0.00002 0.00003 2.04477 R18 2.81845 0.00003 -0.00046 0.00042 -0.00004 2.81841 R19 2.30263 0.00004 0.00033 -0.00029 0.00004 2.30267 R20 2.64371 -0.00004 -0.00004 -0.00001 -0.00005 2.64366 R21 2.64686 0.00003 -0.00009 0.00010 0.00001 2.64687 R22 2.62674 0.00001 -0.00002 0.00002 0.00000 2.62674 R23 2.04474 -0.00000 0.00006 -0.00002 0.00004 2.04478 R24 2.62898 0.00002 -0.00005 0.00008 0.00003 2.62901 R25 2.04672 -0.00001 0.00001 -0.00001 -0.00000 2.04671 R26 2.63476 0.00001 0.00000 0.00001 0.00001 2.63478 R27 2.04750 -0.00000 0.00001 -0.00001 -0.00000 2.04750 R28 2.61957 0.00001 -0.00001 0.00002 0.00001 2.61958 R29 2.04706 -0.00000 -0.00000 0.00000 0.00000 2.04706 R30 2.04478 -0.00001 -0.00002 0.00001 -0.00001 2.04477 A1 1.96916 0.00000 -0.00051 0.00036 -0.00015 1.96901 A2 1.89120 -0.00004 -0.00017 -0.00019 -0.00036 1.89084 A3 1.91441 0.00003 0.00023 0.00016 0.00039 1.91480 A4 1.87091 0.00002 0.00017 -0.00010 0.00006 1.87097 A5 1.94428 -0.00002 0.00036 -0.00039 -0.00002 1.94426 A6 1.86995 0.00001 -0.00008 0.00015 0.00007 1.87002 A7 2.06472 -0.00008 0.00057 -0.00059 -0.00004 2.06468 A8 2.10266 0.00006 -0.00033 0.00031 -0.00005 2.10261 A9 2.11574 0.00002 -0.00018 0.00028 0.00008 2.11582 A10 2.06457 0.00001 0.00023 -0.00016 0.00007 2.06464 A11 2.13989 -0.00003 -0.00013 0.00004 -0.00009 2.13980 A12 2.07872 0.00002 -0.00010 0.00012 0.00002 2.07874 A13 2.10279 -0.00001 0.00006 -0.00007 -0.00001 2.10278 A14 2.07162 0.00002 0.00013 -0.00006 0.00007 2.07169 A15 2.10877 -0.00001 -0.00019 0.00013 -0.00006 2.10871 A16 2.09445 -0.00001 0.00003 -0.00004 -0.00001 2.09444 A17 2.09320 0.00001 -0.00006 0.00008 0.00001 2.09322 A18 2.09553 -0.00000 0.00003 -0.00004 -0.00001 2.09553 A19 2.09456 0.00001 -0.00008 0.00008 0.00001 2.09457 A20 2.09469 -0.00000 0.00005 -0.00006 -0.00000 2.09469 A21 2.09393 -0.00000 0.00002 -0.00003 -0.00000 2.09393 A22 2.09520 0.00000 0.00004 -0.00004 0.00001 2.09521 A23 2.09689 -0.00000 -0.00001 0.00001 0.00000 2.09689 A24 2.09110 -0.00000 -0.00003 0.00002 -0.00001 2.09109 A25 2.10064 -0.00001 0.00004 -0.00005 -0.00001 2.10063 A26 2.10628 0.00001 0.00008 -0.00007 0.00002 2.10630 A27 2.07625 0.00000 -0.00012 0.00012 -0.00000 2.07625 A28 2.09035 -0.00008 0.00003 -0.00037 -0.00035 2.09000 A29 2.07868 0.00005 0.00000 0.00026 0.00025 2.07893 A30 2.11400 0.00003 0.00001 0.00011 0.00011 2.11411 A31 2.14004 -0.00006 -0.00019 -0.00003 -0.00022 2.13982 A32 2.06643 0.00003 0.00029 -0.00014 0.00014 2.06658 A33 2.07672 0.00003 -0.00009 0.00017 0.00007 2.07679 A34 2.10236 -0.00002 0.00006 -0.00010 -0.00005 2.10231 A35 2.10753 -0.00000 -0.00000 -0.00003 -0.00004 2.10749 A36 2.07328 0.00002 -0.00005 0.00014 0.00009 2.07337 A37 2.09483 0.00001 0.00004 -0.00003 0.00001 2.09484 A38 2.09155 -0.00001 -0.00006 0.00004 -0.00002 2.09152 A39 2.09681 -0.00000 0.00002 -0.00001 0.00001 2.09682 A40 2.09410 0.00000 -0.00010 0.00011 0.00001 2.09411 A41 2.09412 -0.00000 0.00005 -0.00005 0.00000 2.09412 A42 2.09496 -0.00000 0.00005 -0.00006 -0.00001 2.09495 A43 2.09428 -0.00001 0.00003 -0.00005 -0.00002 2.09426 A44 2.09523 0.00000 0.00001 0.00000 0.00001 2.09524 A45 2.09368 0.00001 -0.00004 0.00004 0.00000 2.09368 A46 2.10408 -0.00001 0.00007 -0.00010 -0.00003 2.10405 A47 2.07001 0.00004 0.00003 0.00007 0.00010 2.07011 A48 2.10909 -0.00003 -0.00010 0.00003 -0.00007 2.10902 D1 3.11291 -0.00000 -0.00212 0.00002 -0.00211 3.11081 D2 -0.04096 -0.00001 -0.00244 0.00009 -0.00235 -0.04331 D3 -1.10155 0.00000 -0.00234 -0.00002 -0.00236 -1.10391 D4 2.02776 -0.00001 -0.00266 0.00005 -0.00261 2.02516 D5 0.93436 0.00000 -0.00240 0.00013 -0.00227 0.93209 D6 -2.21951 -0.00001 -0.00272 0.00020 -0.00252 -2.22202 D7 -1.40145 -0.00003 0.00054 0.00013 0.00067 -1.40078 D8 1.75834 -0.00005 0.00039 -0.00008 0.00031 1.75866 D9 2.80122 0.00001 0.00094 0.00022 0.00116 2.80238 D10 -0.32218 -0.00001 0.00079 0.00002 0.00081 -0.32137 D11 0.76072 -0.00000 0.00074 0.00032 0.00106 0.76178 D12 -2.36267 -0.00002 0.00059 0.00011 0.00070 -2.36197 D13 -3.12235 0.00001 0.00188 0.00002 0.00189 -3.12046 D14 0.02185 0.00001 0.00175 0.00020 0.00195 0.02380 D15 0.03162 0.00001 0.00220 -0.00006 0.00214 0.03376 D16 -3.10737 0.00001 0.00207 0.00013 0.00220 -3.10517 D17 -3.14075 -0.00000 0.00001 -0.00008 -0.00006 -3.14082 D18 0.00052 -0.00000 -0.00002 0.00005 0.00004 0.00056 D19 -0.00167 -0.00000 0.00014 -0.00026 -0.00012 -0.00179 D20 3.13960 -0.00000 0.00011 -0.00012 -0.00002 3.13958 D21 3.13882 0.00000 -0.00010 0.00006 -0.00004 3.13879 D22 0.00211 0.00000 0.00012 -0.00003 0.00009 0.00220 D23 -0.00014 0.00000 -0.00023 0.00025 0.00002 -0.00012 D24 -3.13685 0.00000 -0.00001 0.00016 0.00015 -3.13671 D25 0.00178 0.00000 0.00003 0.00009 0.00012 0.00190 D26 -3.14050 0.00000 -0.00003 0.00013 0.00010 -3.14040 D27 -3.13948 -0.00000 0.00005 -0.00005 0.00001 -3.13947 D28 0.00142 -0.00000 0.00000 -0.00001 -0.00001 0.00142 D29 -0.00007 0.00000 -0.00010 0.00009 -0.00001 -0.00008 D30 3.14052 0.00000 -0.00003 0.00004 0.00001 3.14053 D31 -3.14098 0.00000 -0.00005 0.00005 0.00000 -3.14097 D32 -0.00038 0.00000 0.00002 -0.00000 0.00002 -0.00036 D33 -0.00174 -0.00000 0.00001 -0.00009 -0.00009 -0.00182 D34 3.13921 -0.00000 -0.00003 -0.00003 -0.00005 3.13916 D35 3.14086 -0.00000 -0.00006 -0.00004 -0.00011 3.14075 D36 -0.00138 -0.00000 -0.00010 0.00002 -0.00007 -0.00145 D37 0.00184 -0.00000 0.00016 -0.00008 0.00008 0.00192 D38 3.13864 -0.00000 -0.00006 0.00001 -0.00004 3.13859 D39 -3.13911 -0.00000 0.00019 -0.00014 0.00005 -3.13907 D40 -0.00232 -0.00000 -0.00003 -0.00005 -0.00008 -0.00240 D41 0.01310 -0.00004 -0.00011 -0.00124 -0.00135 0.01175 D42 -3.12817 -0.00003 0.00004 -0.00144 -0.00140 -3.12957 D43 3.13612 -0.00002 0.00004 -0.00103 -0.00098 3.13513 D44 -0.00515 -0.00001 0.00019 -0.00123 -0.00104 -0.00619 D45 -3.14093 -0.00000 -0.00018 -0.00004 -0.00022 -3.14114 D46 0.00671 -0.00001 -0.00042 -0.00004 -0.00046 0.00625 D47 0.00034 -0.00001 -0.00033 0.00017 -0.00016 0.00018 D48 -3.13521 -0.00002 -0.00057 0.00016 -0.00041 -3.13561 D49 3.13949 0.00001 0.00018 0.00008 0.00026 3.13976 D50 -0.00442 0.00000 0.00016 0.00005 0.00020 -0.00421 D51 -0.00179 0.00001 0.00033 -0.00012 0.00021 -0.00158 D52 3.13749 0.00001 0.00030 -0.00015 0.00015 3.13764 D53 0.00165 -0.00000 0.00001 -0.00002 -0.00001 0.00164 D54 -3.13879 -0.00000 0.00017 -0.00016 0.00001 -3.13878 D55 3.13732 0.00001 0.00025 -0.00002 0.00023 3.13755 D56 -0.00312 0.00001 0.00041 -0.00016 0.00025 -0.00287 D57 -0.00221 0.00001 0.00031 -0.00017 0.00014 -0.00208 D58 3.14077 0.00000 0.00014 -0.00008 0.00006 3.14083 D59 3.13822 0.00001 0.00015 -0.00003 0.00012 3.13834 D60 -0.00198 0.00000 -0.00002 0.00006 0.00004 -0.00195 D61 0.00077 -0.00000 -0.00031 0.00022 -0.00009 0.00068 D62 -3.13928 -0.00000 -0.00030 0.00023 -0.00007 -3.13935 D63 3.14098 0.00000 -0.00014 0.00013 -0.00001 3.14097 D64 0.00092 0.00000 -0.00013 0.00014 0.00001 0.00093 D65 0.00124 -0.00000 -0.00001 -0.00007 -0.00008 0.00115 D66 -3.13799 -0.00000 0.00002 -0.00004 -0.00003 -3.13801 D67 3.14129 -0.00001 -0.00002 -0.00009 -0.00010 3.14119 D68 0.00207 -0.00000 0.00001 -0.00005 -0.00004 0.00202 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.009579 0.001800 NO RMS Displacement 0.002609 0.001200 NO Predicted change in Energy=-2.222999D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013294 0.066526 -0.018753 2 6 0 -0.017981 0.095607 1.509313 3 6 0 1.292492 0.026103 2.222917 4 6 0 1.286625 0.026739 3.623536 5 6 0 2.476868 -0.035448 4.331822 6 6 0 3.691369 -0.096933 3.650082 7 6 0 3.709270 -0.096005 2.258835 8 6 0 2.516480 -0.035980 1.547429 9 1 0 2.551024 -0.033435 0.465935 10 1 0 4.651656 -0.141431 1.727030 11 1 0 4.621682 -0.144539 4.203351 12 1 0 2.461925 -0.035536 5.414914 13 1 0 0.336643 0.076830 4.139150 14 8 0 -1.065924 0.186639 2.121707 15 6 0 -1.414342 0.100687 -0.614297 16 6 0 -2.222125 -1.151439 -0.677979 17 6 0 -1.751565 -2.377388 -0.195559 18 6 0 -2.542544 -3.517419 -0.278111 19 6 0 -3.810904 -3.445134 -0.845130 20 6 0 -4.289735 -2.228152 -1.328501 21 6 0 -3.501590 -1.090867 -1.244690 22 1 0 -3.860802 -0.138751 -1.612479 23 1 0 -5.277993 -2.170242 -1.768318 24 1 0 -4.426616 -4.334332 -0.909784 25 1 0 -2.169268 -4.460849 0.100905 26 1 0 -0.769825 -2.455511 0.252673 27 8 0 -1.848315 1.153107 -1.048892 28 1 0 0.511986 0.954403 -0.377753 29 1 0 0.547422 -0.802843 -0.368898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528350 0.000000 3 C 2.594571 1.493787 0.000000 4 C 3.867511 2.485292 1.400631 0.000000 5 C 5.013862 3.769350 2.419507 1.386440 0.000000 6 C 5.216474 4.287101 2.794020 2.408069 1.394117 7 C 4.367071 3.806691 2.420127 2.783287 2.412418 8 C 2.977111 2.538160 1.399388 2.413856 2.784675 9 H 2.611636 2.775802 2.162044 3.401877 3.866599 10 H 4.985255 4.680715 3.399700 3.866323 3.394979 11 H 6.273254 5.370472 3.877465 3.389414 2.151426 12 H 5.971755 4.628266 3.400031 2.143418 1.083194 13 H 4.172615 2.653705 2.142001 1.082050 2.151811 14 O 2.388310 1.217169 2.366039 2.795629 4.181544 15 C 1.522752 2.541569 3.922027 5.025924 6.294771 16 C 2.607096 3.346285 4.706839 5.674721 6.958741 17 C 3.004257 3.468085 4.570786 5.440213 6.622803 18 C 4.394204 4.756287 5.789577 6.515093 7.653111 19 C 5.237985 5.697940 6.892535 7.616277 8.829658 20 C 5.026821 5.630358 6.989670 7.791212 9.090331 21 C 3.874363 4.596498 6.021225 6.919225 8.243383 22 H 4.169582 4.956590 6.426032 7.344334 8.689732 23 H 5.981736 6.598839 7.995322 8.774567 10.094897 24 H 6.295943 6.701676 7.844451 8.497709 9.675378 25 H 5.015941 5.231916 6.051402 6.670125 7.685794 26 H 2.647014 2.941534 3.780665 4.664040 5.747798 27 O 2.368364 3.318561 4.673280 5.738305 7.005138 28 H 1.092303 2.139956 2.869567 4.179825 5.198141 29 H 1.092157 2.157446 2.821310 4.144172 5.138913 6 7 8 9 10 6 C 0.000000 7 C 1.391362 0.000000 8 C 2.409404 1.390126 0.000000 9 H 3.382781 2.135401 1.082048 0.000000 10 H 2.149944 1.083038 2.145310 2.452484 0.000000 11 H 1.083446 2.148486 3.390808 4.274136 2.476504 12 H 2.151728 3.394165 3.867869 4.949781 4.290294 13 H 3.394638 3.865238 3.388426 4.290472 4.948262 14 O 5.004816 4.785517 3.634966 3.984009 5.740569 15 C 6.655243 5.877497 4.488106 4.112057 6.506671 16 C 7.403614 6.702258 5.352669 5.034027 7.352078 17 C 7.043789 6.406987 5.170727 4.944084 7.049617 18 C 8.123552 7.564876 6.406773 6.215801 8.195999 19 C 9.364906 8.797970 7.575121 7.337077 9.441683 20 C 9.645019 9.022145 7.707214 7.404915 9.676732 21 C 8.757018 8.078425 6.717581 6.377973 8.729718 22 H 9.204976 8.502640 7.117957 6.741099 9.144084 23 H 10.682094 10.064359 8.735163 8.417324 10.720610 24 H 10.229839 9.705473 8.527621 8.311304 10.341578 25 H 8.123268 7.633200 6.605160 6.482006 8.235694 26 H 6.083381 5.445572 4.281393 4.115820 6.076278 27 O 7.370960 6.586964 5.215961 4.801747 7.185486 28 H 5.238057 4.275229 2.950454 2.417708 4.771565 29 H 5.151205 4.171557 2.852644 2.302902 4.655655 11 12 13 14 15 11 H 0.000000 12 H 2.478773 0.000000 13 H 4.291233 2.481334 0.000000 14 O 6.065623 4.831179 2.459538 0.000000 15 C 7.726800 7.169057 5.065745 2.759439 0.000000 16 C 8.466340 7.765880 5.591124 3.311419 1.491439 17 C 8.059423 7.396971 5.401250 3.523360 2.535729 18 C 9.098679 8.341388 6.381265 4.653985 3.804806 19 C 10.367718 9.495361 7.378985 5.433857 4.285981 20 C 10.693744 9.791124 7.524063 5.303594 3.768483 21 C 9.826711 9.001531 6.714260 4.347083 2.484714 22 H 10.284767 9.453665 7.123641 4.675614 2.653086 23 H 11.737456 10.773213 8.454091 6.199090 4.627817 24 H 11.205811 10.292398 8.224276 6.397138 5.369404 25 H 9.032032 8.322862 6.570962 5.186536 4.678573 26 H 7.072255 6.553565 4.768829 3.249911 2.775101 27 O 8.433908 7.859505 5.731335 3.405715 1.218521 28 H 6.251702 6.191706 4.604703 3.053942 2.120264 29 H 6.159417 6.140567 4.597907 3.128111 2.173730 16 17 18 19 20 16 C 0.000000 17 C 1.398966 0.000000 18 C 2.420831 1.390011 0.000000 19 C 2.795209 2.408920 1.391212 0.000000 20 C 2.420227 2.783547 2.412095 1.394264 0.000000 21 C 1.400665 2.412136 2.782480 2.407882 1.386222 22 H 2.141049 3.386449 3.864420 3.394626 2.151796 23 H 3.400754 3.866804 3.393860 2.151739 1.083258 24 H 3.878701 3.390522 2.148507 1.083492 2.151756 25 H 3.400242 2.145501 1.083074 2.149797 3.394778 26 H 2.162381 1.082049 2.133521 3.381225 3.865432 27 O 2.363947 3.633447 4.784336 5.003708 4.179907 28 H 3.464111 4.032083 5.416389 6.185607 5.838587 29 H 2.808459 2.791878 4.114007 5.118935 5.133266 21 22 23 24 25 21 C 0.000000 22 H 1.082048 0.000000 23 H 2.143559 2.481869 0.000000 24 H 3.389380 4.291483 2.478953 0.000000 25 H 3.865552 4.947475 4.290111 2.476514 0.000000 26 H 3.401013 4.289558 4.948673 4.272399 2.450072 27 O 2.794115 2.456956 4.829587 6.064567 5.739473 28 H 4.587320 4.673415 6.724651 7.255588 6.061616 29 H 4.152646 4.628169 6.145211 6.124135 4.580625 26 27 28 29 26 H 0.000000 27 O 3.984889 0.000000 28 H 3.697024 2.461896 0.000000 29 H 2.202908 3.166653 1.757625 0.000000 Stoichiometry C15H12O2 Framework group C1[X(C15H12O2)] Deg. of freedom 81 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 0.063918 1.102536 -0.623974 2 6 0 0.899029 0.457240 0.481484 3 6 0 2.309629 0.075385 0.171978 4 6 0 3.066814 -0.539458 1.177168 5 6 0 4.380965 -0.911864 0.939392 6 6 0 4.958664 -0.672964 -0.306704 7 6 0 4.216560 -0.060888 -1.311957 8 6 0 2.898106 0.310959 -1.075614 9 1 0 2.338110 0.788306 -1.868945 10 1 0 4.663910 0.127772 -2.280077 11 1 0 5.985910 -0.962995 -0.492449 12 1 0 4.958067 -1.387793 1.722817 13 1 0 2.605883 -0.716779 2.139941 14 8 0 0.423941 0.274606 1.587122 15 6 0 -1.363992 1.401172 -0.187323 16 6 0 -2.378520 0.308008 -0.176567 17 6 0 -2.073236 -1.007316 -0.542396 18 6 0 -3.054411 -1.991570 -0.516469 19 6 0 -4.351083 -1.671817 -0.126762 20 6 0 -4.665877 -0.364093 0.240299 21 6 0 -3.687011 0.617155 0.216041 22 1 0 -3.915406 1.635634 0.501284 23 1 0 -5.674688 -0.114397 0.545912 24 1 0 -5.115542 -2.439401 -0.107478 25 1 0 -2.806390 -3.007243 -0.799211 26 1 0 -1.070485 -1.278837 -0.845043 27 8 0 -1.661043 2.539440 0.130322 28 1 0 0.525774 2.055495 -0.891715 29 1 0 0.084345 0.472951 -1.516169 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1605304 0.2198249 0.2061925 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 565 symmetry adapted cartesian basis functions of A symmetry. There are 531 symmetry adapted basis functions of A symmetry. 531 basis functions, 810 primitive gaussians, 565 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1058.3351697556 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 29. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 531 RedAO= T EigKep= 1.19D-06 NBF= 531 NBsUse= 530 1.00D-06 EigRej= 3.83D-07 NBFU= 530 Initial guess from the checkpoint file: "/scratch/webmo-1704971/123059/Gau-1405282.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000145 0.000040 -0.000104 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 16370688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2028. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1675 784. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2028. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1655 747. Error on total polarization charges = 0.01580 SCF Done: E(RB3LYP) = -729.493731929 A.U. after 9 cycles NFock= 9 Conv=0.45D-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 0.000043696 -0.000047892 0.000070745 2 6 -0.000137526 0.000038082 -0.000077898 3 6 0.000114254 -0.000007126 0.000008825 4 6 -0.000023589 -0.000002460 -0.000006274 5 6 -0.000008408 -0.000002526 0.000019656 6 6 0.000005225 0.000005474 -0.000012295 7 6 0.000012938 -0.000000555 0.000007021 8 6 -0.000033014 0.000002034 -0.000018405 9 1 0.000000927 0.000004730 0.000005820 10 1 -0.000001248 0.000002069 -0.000000689 11 1 0.000000908 -0.000001083 -0.000001703 12 1 0.000009160 0.000001654 -0.000004040 13 1 0.000005442 0.000000920 0.000009558 14 8 0.000037368 0.000006608 0.000017990 15 6 0.000011420 0.000051375 -0.000047122 16 6 -0.000016062 -0.000073090 0.000018053 17 6 0.000031621 0.000009380 0.000009010 18 6 -0.000002974 -0.000012249 -0.000004870 19 6 -0.000002915 -0.000004079 0.000008914 20 6 -0.000015706 0.000002426 -0.000011358 21 6 0.000005253 0.000030096 0.000005416 22 1 -0.000015562 -0.000012751 -0.000008025 23 1 -0.000000757 -0.000003349 0.000007622 24 1 0.000000210 -0.000000814 0.000002002 25 1 -0.000001258 0.000001009 -0.000001357 26 1 -0.000012266 -0.000002283 -0.000020867 27 8 -0.000005705 -0.000004323 0.000016127 28 1 0.000011436 0.000006248 0.000006228 29 1 -0.000012870 0.000012477 0.000001914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137526 RMS 0.000028265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075945 RMS 0.000014373 Search for a local minimum. Step number 9 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -2.99D-07 DEPred=-2.22D-07 R= 1.35D+00 Trust test= 1.35D+00 RLast= 7.89D-03 DXMaxT set to 1.61D-01 ITU= 0 1 1 1 -1 1 -1 0 0 Eigenvalues --- 0.00086 0.00544 0.00622 0.00844 0.01699 Eigenvalues --- 0.01795 0.02090 0.02115 0.02155 0.02163 Eigenvalues --- 0.02177 0.02182 0.02191 0.02192 0.02199 Eigenvalues --- 0.02206 0.02211 0.02215 0.02217 0.02227 Eigenvalues --- 0.02230 0.02235 0.03562 0.03693 0.04811 Eigenvalues --- 0.06411 0.09706 0.13213 0.15450 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16013 0.16024 0.16103 0.20998 0.22000 Eigenvalues --- 0.22001 0.22024 0.22089 0.23503 0.23514 Eigenvalues --- 0.24510 0.24915 0.25043 0.25510 0.25624 Eigenvalues --- 0.28588 0.29648 0.31502 0.32349 0.33911 Eigenvalues --- 0.34623 0.35021 0.35556 0.35566 0.35584 Eigenvalues --- 0.35591 0.35603 0.35610 0.35716 0.35725 Eigenvalues --- 0.35734 0.37118 0.42174 0.42446 0.42589 Eigenvalues --- 0.43015 0.46109 0.46348 0.46602 0.46847 Eigenvalues --- 0.47110 0.47681 0.47776 0.47946 0.90670 Eigenvalues --- 0.98136 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-6.22860199D-07. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 2.64805 -1.74096 -0.12831 0.21868 -0.01502 RFO-DIIS coefs: -0.00398 0.00879 0.01274 0.00000 Iteration 1 RMS(Cart)= 0.00306168 RMS(Int)= 0.00000298 Iteration 2 RMS(Cart)= 0.00000466 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88816 -0.00004 -0.00025 0.00006 -0.00019 2.88797 R2 2.87758 0.00003 -0.00011 0.00019 0.00008 2.87766 R3 2.06415 0.00001 0.00007 -0.00002 0.00005 2.06420 R4 2.06388 -0.00002 -0.00003 -0.00007 -0.00010 2.06378 R5 2.82285 0.00008 0.00013 0.00016 0.00029 2.82314 R6 2.30012 -0.00002 0.00007 -0.00010 -0.00003 2.30009 R7 2.64681 0.00001 0.00005 -0.00002 0.00003 2.64684 R8 2.64446 -0.00002 -0.00004 -0.00001 -0.00005 2.64441 R9 2.61999 0.00001 0.00002 -0.00000 0.00002 2.62001 R10 2.04478 0.00000 -0.00002 0.00002 -0.00000 2.04478 R11 2.63450 0.00001 0.00003 -0.00001 0.00003 2.63453 R12 2.04694 -0.00000 -0.00001 0.00000 -0.00001 2.04693 R13 2.62929 -0.00000 0.00001 -0.00001 -0.00001 2.62929 R14 2.04742 0.00000 0.00000 -0.00000 0.00000 2.04742 R15 2.62696 0.00001 0.00002 0.00001 0.00004 2.62699 R16 2.04665 -0.00000 -0.00001 0.00000 -0.00001 2.04664 R17 2.04477 -0.00001 0.00003 -0.00004 -0.00001 2.04476 R18 2.81841 0.00006 -0.00002 0.00021 0.00019 2.81860 R19 2.30267 -0.00001 0.00009 -0.00010 -0.00001 2.30267 R20 2.64366 -0.00000 -0.00010 0.00009 -0.00000 2.64366 R21 2.64687 0.00002 0.00007 -0.00001 0.00006 2.64693 R22 2.62674 0.00001 0.00002 0.00002 0.00005 2.62679 R23 2.04478 -0.00002 0.00003 -0.00009 -0.00006 2.04471 R24 2.62901 0.00000 0.00005 -0.00005 -0.00000 2.62901 R25 2.04671 -0.00000 -0.00001 0.00001 -0.00001 2.04671 R26 2.63478 0.00001 0.00003 -0.00001 0.00003 2.63480 R27 2.04750 -0.00000 -0.00000 -0.00000 -0.00000 2.04750 R28 2.61958 0.00001 0.00001 -0.00000 0.00001 2.61959 R29 2.04706 -0.00000 -0.00000 -0.00000 -0.00001 2.04705 R30 2.04477 -0.00000 -0.00003 0.00002 -0.00001 2.04476 A1 1.96901 0.00002 -0.00026 0.00011 -0.00016 1.96886 A2 1.89084 -0.00003 -0.00038 0.00010 -0.00029 1.89055 A3 1.91480 0.00001 0.00023 -0.00012 0.00011 1.91491 A4 1.87097 0.00001 0.00014 -0.00008 0.00006 1.87102 A5 1.94426 -0.00001 0.00019 0.00009 0.00029 1.94455 A6 1.87002 0.00000 0.00008 -0.00010 -0.00002 1.86999 A7 2.06468 -0.00005 -0.00028 0.00003 -0.00025 2.06443 A8 2.10261 0.00006 0.00016 0.00010 0.00027 2.10289 A9 2.11582 -0.00001 0.00010 -0.00013 -0.00002 2.11580 A10 2.06464 -0.00001 0.00008 -0.00013 -0.00004 2.06460 A11 2.13980 -0.00000 -0.00015 0.00012 -0.00002 2.13978 A12 2.07874 0.00001 0.00006 0.00000 0.00007 2.07881 A13 2.10278 -0.00001 -0.00003 -0.00000 -0.00003 2.10275 A14 2.07169 0.00001 0.00016 -0.00005 0.00012 2.07181 A15 2.10871 -0.00001 -0.00014 0.00005 -0.00009 2.10862 A16 2.09444 -0.00001 -0.00003 0.00000 -0.00003 2.09442 A17 2.09322 0.00001 0.00006 0.00001 0.00006 2.09328 A18 2.09553 -0.00000 -0.00003 -0.00001 -0.00004 2.09549 A19 2.09457 0.00001 0.00002 0.00000 0.00003 2.09460 A20 2.09469 -0.00000 -0.00002 -0.00000 -0.00002 2.09467 A21 2.09393 -0.00000 -0.00001 -0.00000 -0.00001 2.09392 A22 2.09521 0.00000 0.00001 -0.00001 0.00000 2.09521 A23 2.09689 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A24 2.09109 0.00000 -0.00001 0.00001 0.00000 2.09109 A25 2.10063 -0.00001 -0.00005 0.00000 -0.00004 2.10059 A26 2.10630 0.00001 0.00006 -0.00001 0.00005 2.10635 A27 2.07625 0.00000 -0.00001 0.00000 -0.00001 2.07624 A28 2.09000 0.00001 -0.00038 0.00040 0.00002 2.09002 A29 2.07893 -0.00000 0.00023 -0.00021 0.00003 2.07895 A30 2.11411 -0.00001 0.00016 -0.00020 -0.00003 2.11408 A31 2.13982 0.00001 -0.00031 0.00038 0.00007 2.13989 A32 2.06658 -0.00002 0.00019 -0.00029 -0.00010 2.06648 A33 2.07679 0.00000 0.00012 -0.00009 0.00003 2.07682 A34 2.10231 -0.00001 -0.00009 0.00005 -0.00004 2.10227 A35 2.10749 0.00000 -0.00004 0.00008 0.00004 2.10753 A36 2.07337 0.00000 0.00014 -0.00014 -0.00000 2.07337 A37 2.09484 0.00000 0.00004 -0.00002 0.00002 2.09486 A38 2.09152 -0.00000 -0.00005 0.00005 -0.00001 2.09152 A39 2.09682 -0.00000 0.00001 -0.00003 -0.00001 2.09681 A40 2.09411 0.00000 0.00002 -0.00000 0.00001 2.09412 A41 2.09412 -0.00000 0.00000 -0.00001 -0.00001 2.09411 A42 2.09495 -0.00000 -0.00002 0.00001 -0.00000 2.09495 A43 2.09426 -0.00000 -0.00004 0.00002 -0.00001 2.09425 A44 2.09524 -0.00000 0.00002 -0.00003 -0.00001 2.09523 A45 2.09368 0.00000 0.00002 0.00000 0.00002 2.09370 A46 2.10405 -0.00000 -0.00005 0.00004 -0.00001 2.10404 A47 2.07011 0.00002 0.00023 -0.00006 0.00017 2.07028 A48 2.10902 -0.00002 -0.00019 0.00003 -0.00016 2.10886 D1 3.11081 -0.00000 -0.00003 0.00004 0.00000 3.11081 D2 -0.04331 -0.00000 0.00018 0.00007 0.00026 -0.04305 D3 -1.10391 0.00000 -0.00027 0.00006 -0.00021 -1.10412 D4 2.02516 0.00000 -0.00005 0.00010 0.00004 2.02520 D5 0.93209 -0.00001 -0.00027 -0.00007 -0.00034 0.93175 D6 -2.22202 -0.00001 -0.00005 -0.00004 -0.00009 -2.22211 D7 -1.40078 -0.00002 -0.00261 0.00006 -0.00255 -1.40333 D8 1.75866 -0.00003 -0.00351 0.00008 -0.00343 1.75522 D9 2.80238 -0.00000 -0.00207 -0.00007 -0.00214 2.80023 D10 -0.32137 -0.00001 -0.00298 -0.00005 -0.00302 -0.32440 D11 0.76178 -0.00000 -0.00236 0.00005 -0.00231 0.75948 D12 -2.36197 -0.00001 -0.00326 0.00008 -0.00319 -2.36515 D13 -3.12046 0.00001 0.00169 0.00006 0.00175 -3.11870 D14 0.02380 0.00001 0.00159 0.00008 0.00166 0.02546 D15 0.03376 0.00001 0.00147 0.00003 0.00150 0.03525 D16 -3.10517 0.00000 0.00137 0.00004 0.00140 -3.10377 D17 -3.14082 -0.00000 -0.00021 0.00005 -0.00016 -3.14098 D18 0.00056 -0.00000 -0.00011 0.00001 -0.00010 0.00046 D19 -0.00179 -0.00000 -0.00011 0.00004 -0.00007 -0.00186 D20 3.13958 -0.00000 -0.00001 -0.00000 -0.00001 3.13957 D21 3.13879 0.00000 0.00019 -0.00008 0.00012 3.13890 D22 0.00220 0.00000 0.00027 -0.00003 0.00023 0.00243 D23 -0.00012 0.00000 0.00009 -0.00006 0.00002 -0.00010 D24 -3.13671 0.00000 0.00016 -0.00002 0.00014 -3.13657 D25 0.00190 0.00000 0.00006 -0.00000 0.00006 0.00196 D26 -3.14040 -0.00000 0.00001 0.00000 0.00002 -3.14038 D27 -3.13947 0.00000 -0.00005 0.00005 -0.00000 -3.13947 D28 0.00142 -0.00000 -0.00009 0.00005 -0.00004 0.00138 D29 -0.00008 -0.00000 0.00002 -0.00002 0.00000 -0.00008 D30 3.14053 0.00000 0.00006 -0.00001 0.00005 3.14058 D31 -3.14097 0.00000 0.00006 -0.00002 0.00004 -3.14093 D32 -0.00036 0.00000 0.00010 -0.00001 0.00009 -0.00027 D33 -0.00182 -0.00000 -0.00004 -0.00000 -0.00005 -0.00187 D34 3.13916 -0.00000 -0.00003 -0.00001 -0.00004 3.13912 D35 3.14075 -0.00000 -0.00008 -0.00001 -0.00010 3.14065 D36 -0.00145 -0.00000 -0.00007 -0.00002 -0.00009 -0.00154 D37 0.00192 0.00000 -0.00001 0.00005 0.00004 0.00196 D38 3.13859 -0.00000 -0.00008 0.00001 -0.00008 3.13851 D39 -3.13907 0.00000 -0.00003 0.00005 0.00003 -3.13904 D40 -0.00240 -0.00000 -0.00010 0.00001 -0.00009 -0.00248 D41 0.01175 -0.00003 -0.00319 -0.00012 -0.00331 0.00844 D42 -3.12957 -0.00002 -0.00319 -0.00029 -0.00348 -3.13305 D43 3.13513 -0.00002 -0.00227 -0.00014 -0.00242 3.13272 D44 -0.00619 -0.00001 -0.00227 -0.00032 -0.00258 -0.00877 D45 -3.14114 -0.00000 -0.00038 0.00010 -0.00028 -3.14142 D46 0.00625 -0.00001 -0.00085 0.00017 -0.00068 0.00557 D47 0.00018 -0.00000 -0.00039 0.00028 -0.00011 0.00006 D48 -3.13561 -0.00001 -0.00086 0.00035 -0.00051 -3.13613 D49 3.13976 0.00000 0.00050 -0.00009 0.00042 3.14017 D50 -0.00421 0.00000 0.00037 0.00001 0.00038 -0.00383 D51 -0.00158 0.00001 0.00051 -0.00025 0.00025 -0.00132 D52 3.13764 0.00000 0.00038 -0.00016 0.00022 3.13786 D53 0.00164 -0.00000 -0.00003 -0.00010 -0.00013 0.00151 D54 -3.13878 -0.00000 0.00002 -0.00011 -0.00009 -3.13887 D55 3.13755 0.00000 0.00043 -0.00017 0.00026 3.13780 D56 -0.00287 0.00000 0.00048 -0.00018 0.00030 -0.00257 D57 -0.00208 0.00001 0.00034 -0.00010 0.00024 -0.00183 D58 3.14083 0.00000 0.00011 0.00004 0.00016 3.14099 D59 3.13834 0.00000 0.00029 -0.00009 0.00020 3.13854 D60 -0.00195 0.00000 0.00006 0.00005 0.00012 -0.00183 D61 0.00068 -0.00000 -0.00022 0.00012 -0.00010 0.00058 D62 -3.13935 -0.00000 -0.00016 0.00013 -0.00003 -3.13938 D63 3.14097 0.00000 0.00001 -0.00002 -0.00002 3.14095 D64 0.00093 0.00000 0.00006 -0.00001 0.00005 0.00098 D65 0.00115 -0.00000 -0.00021 0.00006 -0.00015 0.00100 D66 -3.13801 -0.00000 -0.00008 -0.00004 -0.00012 -3.13813 D67 3.14119 -0.00000 -0.00026 0.00005 -0.00022 3.14097 D68 0.00202 -0.00000 -0.00013 -0.00005 -0.00018 0.00184 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.014167 0.001800 NO RMS Displacement 0.003061 0.001200 NO Predicted change in Energy=-3.069475D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012512 0.064652 -0.018642 2 6 0 -0.017766 0.097113 1.509252 3 6 0 1.292640 0.027412 2.223283 4 6 0 1.286387 0.028969 3.623915 5 6 0 2.476425 -0.033537 4.332540 6 6 0 3.691051 -0.096199 3.651099 7 6 0 3.709301 -0.096121 2.259860 8 6 0 2.516710 -0.035831 1.548105 9 1 0 2.551547 -0.033887 0.466625 10 1 0 4.651793 -0.142424 1.728324 11 1 0 4.621198 -0.144102 4.204622 12 1 0 2.461285 -0.032929 5.415623 13 1 0 0.336356 0.079966 4.139346 14 8 0 -1.065672 0.190621 2.121310 15 6 0 -1.413406 0.099380 -0.614618 16 6 0 -2.221678 -1.152531 -0.678741 17 6 0 -1.750278 -2.379560 -0.199905 18 6 0 -2.541965 -3.519128 -0.282482 19 6 0 -3.811886 -3.445241 -0.845785 20 6 0 -4.291508 -2.227183 -1.325687 21 6 0 -3.502619 -1.090398 -1.242013 22 1 0 -3.862509 -0.137569 -1.607265 23 1 0 -5.280965 -2.168056 -1.762631 24 1 0 -4.428175 -4.334047 -0.910313 25 1 0 -2.168020 -4.463439 0.093659 26 1 0 -0.767250 -2.459009 0.245176 27 8 0 -1.847269 1.152197 -1.048354 28 1 0 0.513971 0.951256 -0.379107 29 1 0 0.547429 -0.805972 -0.366740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528248 0.000000 3 C 2.594424 1.493942 0.000000 4 C 3.867381 2.485409 1.400648 0.000000 5 C 5.013705 3.769484 2.419510 1.386451 0.000000 6 C 5.216249 4.287214 2.793978 2.408073 1.394132 7 C 4.366842 3.806807 2.420092 2.783308 2.412447 8 C 2.976870 2.538258 1.399361 2.413893 2.784727 9 H 2.611435 2.775897 2.162047 3.401920 3.866645 10 H 4.985028 4.680828 3.399666 3.866341 3.394999 11 H 6.273022 5.370586 3.877424 3.389416 2.151427 12 H 5.971636 4.628428 3.400060 2.143463 1.083189 13 H 4.172627 2.653882 2.142088 1.082049 2.151768 14 O 2.388390 1.217154 2.366151 2.795735 4.181655 15 C 1.522793 2.541385 3.921931 5.025834 6.294666 16 C 2.607236 3.347559 4.707913 5.675854 6.959688 17 C 3.004473 3.472279 4.574353 5.444626 6.626606 18 C 4.394454 4.760156 5.793186 6.519602 7.657154 19 C 5.238202 5.699984 6.894540 7.618448 8.831626 20 C 5.026995 5.630639 6.990071 7.791129 9.090244 21 C 3.874484 4.596068 6.020988 6.918441 8.242668 22 H 4.169783 4.954776 6.424631 7.341942 8.687588 23 H 5.981896 6.598293 7.994990 8.773364 10.093779 24 H 6.296167 6.703818 7.846622 8.500080 9.677572 25 H 5.016218 5.236996 6.056337 6.676629 7.691750 26 H 2.647280 2.948452 3.786600 4.671545 5.754206 27 O 2.368416 3.316871 4.672021 5.736858 7.003879 28 H 1.092330 2.139675 2.869189 4.179884 5.198141 29 H 1.092104 2.157395 2.821008 4.143491 5.138182 6 7 8 9 10 6 C 0.000000 7 C 1.391359 0.000000 8 C 2.409420 1.390145 0.000000 9 H 3.382784 2.135406 1.082043 0.000000 10 H 2.149936 1.083035 2.145325 2.452488 0.000000 11 H 1.083446 2.148478 3.390822 4.274134 2.476487 12 H 2.151714 3.394168 3.867916 4.949821 4.290278 13 H 3.394614 3.865260 3.388493 4.290561 4.948281 14 O 5.004891 4.785580 3.635010 3.984050 5.740623 15 C 6.655079 5.877327 4.487925 4.111898 6.506496 16 C 7.404304 6.702826 5.353334 5.034571 7.352474 17 C 7.046421 6.408708 5.172600 4.944911 7.050486 18 C 8.126500 7.566954 6.408947 6.217068 8.197293 19 C 9.366543 8.799425 7.576669 7.338463 9.442907 20 C 9.645245 9.022777 7.707953 7.406101 9.677594 21 C 8.756705 8.078582 6.717827 6.378761 8.730177 22 H 9.203715 8.502275 7.117664 6.741801 9.144370 23 H 10.681673 10.064702 8.735622 8.418581 10.721456 24 H 10.231700 9.707138 8.529356 8.312873 10.343013 25 H 8.127539 7.636020 6.608012 6.483390 8.237302 26 H 6.087662 5.448091 4.284134 4.116390 6.077196 27 O 7.369962 6.586201 5.215105 4.801202 7.184969 28 H 5.237706 4.274492 2.949484 2.416089 4.770637 29 H 5.150648 4.171373 2.852686 2.303715 4.655684 11 12 13 14 15 11 H 0.000000 12 H 2.478731 0.000000 13 H 4.291193 2.481321 0.000000 14 O 6.065700 4.831346 2.459755 0.000000 15 C 7.726630 7.168999 5.065789 2.759446 0.000000 16 C 8.466943 7.766913 5.592544 3.313713 1.491541 17 C 8.061814 7.401223 5.406701 3.530234 2.535865 18 C 9.101418 8.345927 6.386766 4.660461 3.804939 19 C 10.369235 9.497462 7.381499 5.437356 4.286080 20 C 10.693918 9.790824 7.523739 5.304110 3.768552 21 C 9.826379 9.000585 6.713160 4.346454 2.484755 22 H 10.283548 9.451047 7.120486 4.672502 2.653224 23 H 11.737007 10.771654 8.452291 6.198149 4.627873 24 H 11.207558 10.294744 8.226988 6.400765 5.369501 25 H 9.036049 8.329658 6.578907 5.194884 4.678720 26 H 7.076113 6.560703 4.777960 3.260287 2.775269 27 O 8.432983 7.858191 5.729758 3.403277 1.218518 28 H 6.251376 6.191895 4.605119 3.053837 2.120363 29 H 6.158817 6.139721 4.597201 3.128208 2.173932 16 17 18 19 20 16 C 0.000000 17 C 1.398964 0.000000 18 C 2.420824 1.390037 0.000000 19 C 2.795208 2.408955 1.391211 0.000000 20 C 2.420251 2.783604 2.412115 1.394277 0.000000 21 C 1.400695 2.412183 2.782496 2.407889 1.386228 22 H 2.141175 3.386547 3.864431 3.394571 2.151700 23 H 3.400786 3.866858 3.393871 2.151744 1.083255 24 H 3.878699 3.390550 2.148500 1.083491 2.151765 25 H 3.400235 2.145517 1.083070 2.149785 3.394788 26 H 2.162376 1.082014 2.133516 3.381222 3.865456 27 O 2.364015 3.633535 4.784396 5.003718 4.179884 28 H 3.464025 4.031534 5.415940 6.185468 5.838760 29 H 2.808095 2.789887 4.112501 5.118481 5.133686 21 22 23 24 25 21 C 0.000000 22 H 1.082041 0.000000 23 H 2.143572 2.481740 0.000000 24 H 3.389386 4.291404 2.478955 0.000000 25 H 3.865564 4.947483 4.290108 2.476490 0.000000 26 H 3.401040 4.289668 4.948694 4.272388 2.450073 27 O 2.794087 2.457045 4.829549 6.064570 5.739551 28 H 4.587587 4.674129 6.724992 7.255440 6.060982 29 H 4.153299 4.629602 6.146052 6.123677 4.578504 26 27 28 29 26 H 0.000000 27 O 3.985031 0.000000 28 H 3.696101 2.462462 0.000000 29 H 2.198943 3.167586 1.757590 0.000000 Stoichiometry C15H12O2 Framework group C1[X(C15H12O2)] Deg. of freedom 81 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 0.064158 1.099278 -0.627329 2 6 0 0.899652 0.459193 0.480725 3 6 0 2.310240 0.075995 0.172075 4 6 0 3.067382 -0.536118 1.178985 5 6 0 4.381340 -0.909768 0.942037 6 6 0 4.958850 -0.674782 -0.304907 7 6 0 4.216790 -0.065385 -1.311814 8 6 0 2.898502 0.307658 -1.076321 9 1 0 2.338577 0.782944 -1.870931 10 1 0 4.664030 0.120250 -2.280566 11 1 0 5.985924 -0.965823 -0.490027 12 1 0 4.958477 -1.383577 1.726714 13 1 0 2.606662 -0.710434 2.142406 14 8 0 0.425207 0.281342 1.587402 15 6 0 -1.363572 1.399860 -0.191286 16 6 0 -2.378931 0.307355 -0.178052 17 6 0 -2.075593 -1.008205 -0.544644 18 6 0 -3.057451 -1.991736 -0.515953 19 6 0 -4.352773 -1.671042 -0.122552 20 6 0 -4.665648 -0.363031 0.245178 21 6 0 -3.686169 0.617535 0.218010 22 1 0 -3.913242 1.636192 0.503647 23 1 0 -5.673413 -0.112616 0.553631 24 1 0 -5.117697 -2.438101 -0.100982 25 1 0 -2.810987 -3.007590 -0.799392 26 1 0 -1.074002 -1.280414 -0.850376 27 8 0 -1.659640 2.538837 0.124725 28 1 0 0.526016 2.051058 -0.899336 29 1 0 0.084455 0.465818 -1.516714 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1603964 0.2197395 0.2061612 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 565 symmetry adapted cartesian basis functions of A symmetry. There are 531 symmetry adapted basis functions of A symmetry. 531 basis functions, 810 primitive gaussians, 565 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1058.2619231047 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 29. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 531 RedAO= T EigKep= 1.19D-06 NBF= 531 NBsUse= 530 1.00D-06 EigRej= 3.82D-07 NBFU= 530 Initial guess from the checkpoint file: "/scratch/webmo-1704971/123059/Gau-1405282.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001126 -0.000040 0.000098 Ang= 0.13 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= 16426800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 182. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1075 578. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 963. Iteration 1 A^-1*A deviation from orthogonality is 1.33D-15 for 2250 465. Error on total polarization charges = 0.01579 SCF Done: E(RB3LYP) = -729.493732109 A.U. after 10 cycles NFock= 10 Conv=0.38D-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 0.000007152 0.000001755 -0.000012825 2 6 -0.000066641 -0.000002749 0.000009483 3 6 0.000027922 -0.000002350 0.000005818 4 6 -0.000003350 -0.000002146 -0.000007581 5 6 0.000002550 0.000001296 -0.000002833 6 6 0.000001087 0.000001656 -0.000005329 7 6 0.000003497 0.000001082 0.000004888 8 6 -0.000008588 0.000003074 -0.000001409 9 1 0.000001589 0.000000607 0.000002521 10 1 0.000000661 0.000002677 -0.000001881 11 1 0.000001690 0.000001328 -0.000002140 12 1 0.000003080 -0.000000475 -0.000001378 13 1 -0.000000353 0.000000354 -0.000001895 14 8 0.000036749 -0.000003732 -0.000009979 15 6 -0.000015176 0.000038396 -0.000003407 16 6 0.000002460 -0.000014247 0.000008087 17 6 0.000000431 0.000007800 -0.000005638 18 6 -0.000008244 -0.000004316 -0.000002706 19 6 0.000005102 -0.000003065 0.000005855 20 6 0.000002842 0.000001016 0.000000662 21 6 -0.000002704 0.000002137 0.000002491 22 1 0.000001654 -0.000001090 0.000002996 23 1 -0.000001201 -0.000001920 0.000004531 24 1 0.000000377 -0.000002092 0.000001555 25 1 0.000000561 -0.000000863 -0.000000880 26 1 -0.000002059 -0.000003258 0.000002754 27 8 0.000010067 -0.000023182 0.000006009 28 1 -0.000004808 -0.000003972 -0.000007272 29 1 0.000003656 0.000006279 0.000009504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066641 RMS 0.000011030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037022 RMS 0.000005976 Search for a local minimum. Step number 10 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.79D-07 DEPred=-3.07D-07 R= 5.84D-01 Trust test= 5.84D-01 RLast= 9.79D-03 DXMaxT set to 1.61D-01 ITU= 0 0 1 1 1 -1 1 -1 0 0 Eigenvalues --- 0.00086 0.00488 0.00600 0.00833 0.01699 Eigenvalues --- 0.01803 0.02084 0.02121 0.02156 0.02164 Eigenvalues --- 0.02177 0.02183 0.02191 0.02192 0.02199 Eigenvalues --- 0.02205 0.02211 0.02216 0.02217 0.02228 Eigenvalues --- 0.02230 0.02236 0.03559 0.03655 0.04870 Eigenvalues --- 0.06420 0.09721 0.13568 0.15361 0.15994 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16021 0.16026 0.16172 0.21042 0.21998 Eigenvalues --- 0.22001 0.22026 0.22093 0.23243 0.23517 Eigenvalues --- 0.23909 0.24891 0.25025 0.25707 0.25789 Eigenvalues --- 0.28764 0.29459 0.31495 0.32209 0.33874 Eigenvalues --- 0.34638 0.34962 0.35557 0.35567 0.35584 Eigenvalues --- 0.35591 0.35602 0.35611 0.35716 0.35726 Eigenvalues --- 0.35733 0.36963 0.42165 0.42461 0.42600 Eigenvalues --- 0.43121 0.46102 0.46349 0.46686 0.46902 Eigenvalues --- 0.47117 0.47689 0.47782 0.48197 0.87898 Eigenvalues --- 0.98120 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.92437127D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.91687 0.56006 -0.54661 0.06968 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00058066 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88797 0.00000 -0.00005 0.00005 -0.00000 2.88797 R2 2.87766 -0.00000 -0.00005 0.00007 0.00002 2.87768 R3 2.06420 -0.00000 0.00002 -0.00002 -0.00001 2.06420 R4 2.06378 -0.00001 0.00001 -0.00001 -0.00001 2.06377 R5 2.82314 0.00002 -0.00000 0.00009 0.00009 2.82323 R6 2.30009 -0.00004 0.00002 -0.00006 -0.00005 2.30004 R7 2.64684 -0.00001 0.00001 -0.00002 -0.00001 2.64683 R8 2.64441 -0.00000 -0.00001 -0.00001 -0.00002 2.64439 R9 2.62001 0.00000 0.00000 -0.00000 0.00000 2.62001 R10 2.04478 0.00000 -0.00001 0.00001 0.00000 2.04478 R11 2.63453 -0.00000 0.00001 -0.00001 -0.00000 2.63453 R12 2.04693 -0.00000 -0.00000 0.00000 0.00000 2.04693 R13 2.62929 -0.00001 0.00000 -0.00001 -0.00001 2.62928 R14 2.04742 0.00000 0.00000 0.00000 0.00000 2.04742 R15 2.62699 0.00001 0.00000 0.00001 0.00001 2.62700 R16 2.04664 0.00000 -0.00000 0.00000 0.00000 2.04664 R17 2.04476 -0.00000 0.00002 -0.00002 -0.00000 2.04476 R18 2.81860 0.00001 -0.00005 0.00009 0.00004 2.81864 R19 2.30267 -0.00003 0.00002 -0.00006 -0.00004 2.30263 R20 2.64366 -0.00000 -0.00004 0.00002 -0.00001 2.64365 R21 2.64693 -0.00000 0.00001 -0.00001 -0.00000 2.64693 R22 2.62679 0.00001 -0.00000 0.00001 0.00001 2.62680 R23 2.04471 -0.00000 0.00002 -0.00002 -0.00000 2.04471 R24 2.62901 -0.00001 0.00001 -0.00002 -0.00001 2.62900 R25 2.04671 -0.00000 -0.00000 0.00000 -0.00000 2.04671 R26 2.63480 0.00000 0.00001 -0.00001 0.00000 2.63480 R27 2.04750 0.00000 -0.00000 0.00000 0.00000 2.04750 R28 2.61959 -0.00000 -0.00000 -0.00000 -0.00000 2.61959 R29 2.04705 -0.00000 0.00000 -0.00000 -0.00000 2.04705 R30 2.04476 -0.00000 -0.00001 0.00000 -0.00000 2.04476 A1 1.96886 -0.00002 -0.00010 0.00007 -0.00003 1.96882 A2 1.89055 0.00001 -0.00004 0.00012 0.00008 1.89063 A3 1.91491 -0.00001 0.00001 -0.00008 -0.00007 1.91484 A4 1.87102 -0.00000 0.00003 -0.00006 -0.00003 1.87099 A5 1.94455 0.00002 0.00006 0.00001 0.00007 1.94462 A6 1.86999 -0.00000 0.00004 -0.00004 -0.00001 1.86999 A7 2.06443 0.00000 -0.00005 0.00002 -0.00003 2.06440 A8 2.10289 0.00001 -0.00000 0.00007 0.00007 2.10295 A9 2.11580 -0.00001 0.00005 -0.00009 -0.00004 2.11576 A10 2.06460 -0.00002 0.00004 -0.00009 -0.00006 2.06454 A11 2.13978 0.00002 -0.00004 0.00009 0.00005 2.13982 A12 2.07881 0.00000 0.00001 0.00000 0.00001 2.07882 A13 2.10275 0.00000 -0.00000 0.00000 -0.00000 2.10275 A14 2.07181 -0.00000 0.00003 -0.00004 -0.00001 2.07179 A15 2.10862 0.00000 -0.00002 0.00004 0.00002 2.10864 A16 2.09442 0.00000 -0.00000 0.00000 -0.00000 2.09441 A17 2.09328 0.00000 0.00000 0.00001 0.00001 2.09329 A18 2.09549 -0.00000 -0.00000 -0.00001 -0.00001 2.09548 A19 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A20 2.09467 0.00000 -0.00000 -0.00000 -0.00000 2.09467 A21 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A22 2.09521 0.00000 0.00000 -0.00000 0.00000 2.09521 A23 2.09688 -0.00000 0.00000 -0.00001 -0.00000 2.09688 A24 2.09109 0.00000 -0.00000 0.00001 0.00000 2.09109 A25 2.10059 -0.00000 -0.00001 -0.00000 -0.00001 2.10058 A26 2.10635 0.00000 0.00001 0.00000 0.00001 2.10636 A27 2.07624 -0.00000 -0.00000 -0.00000 -0.00000 2.07623 A28 2.09002 0.00000 -0.00013 0.00013 -0.00000 2.09002 A29 2.07895 -0.00000 0.00007 -0.00008 -0.00000 2.07895 A30 2.11408 -0.00000 0.00006 -0.00005 0.00001 2.11409 A31 2.13989 0.00002 -0.00011 0.00015 0.00005 2.13993 A32 2.06648 -0.00001 0.00007 -0.00012 -0.00005 2.06642 A33 2.07682 -0.00000 0.00004 -0.00003 0.00001 2.07683 A34 2.10227 -0.00000 -0.00002 0.00002 -0.00001 2.10227 A35 2.10753 0.00000 -0.00002 0.00004 0.00002 2.10755 A36 2.07337 -0.00000 0.00005 -0.00006 -0.00001 2.07336 A37 2.09486 0.00000 0.00001 -0.00000 0.00000 2.09486 A38 2.09152 0.00000 -0.00002 0.00002 0.00000 2.09152 A39 2.09681 -0.00000 0.00001 -0.00001 -0.00000 2.09680 A40 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A41 2.09411 0.00000 0.00000 -0.00000 -0.00000 2.09411 A42 2.09495 0.00000 -0.00000 0.00001 0.00000 2.09495 A43 2.09425 0.00000 -0.00001 0.00001 0.00000 2.09425 A44 2.09523 -0.00000 0.00001 -0.00001 -0.00001 2.09523 A45 2.09370 0.00000 -0.00000 0.00001 0.00000 2.09371 A46 2.10404 0.00000 -0.00001 0.00001 -0.00000 2.10404 A47 2.07028 -0.00000 0.00004 -0.00005 -0.00001 2.07027 A48 2.10886 0.00000 -0.00002 0.00004 0.00001 2.10887 D1 3.11081 0.00000 0.00026 -0.00002 0.00024 3.11105 D2 -0.04305 0.00000 0.00025 0.00006 0.00031 -0.04274 D3 -1.10412 -0.00000 0.00021 0.00002 0.00023 -1.10389 D4 2.02520 -0.00000 0.00020 0.00010 0.00030 2.02550 D5 0.93175 -0.00000 0.00024 -0.00002 0.00023 0.93198 D6 -2.22211 0.00000 0.00023 0.00007 0.00030 -2.22181 D7 -1.40333 0.00001 0.00009 0.00009 0.00018 -1.40315 D8 1.75522 0.00001 -0.00006 0.00020 0.00014 1.75536 D9 2.80023 0.00000 0.00018 -0.00005 0.00013 2.80036 D10 -0.32440 0.00000 0.00003 0.00006 0.00009 -0.32431 D11 0.75948 -0.00000 0.00008 0.00003 0.00012 0.75960 D12 -2.36515 -0.00000 -0.00007 0.00015 0.00007 -2.36508 D13 -3.11870 0.00000 0.00042 0.00001 0.00043 -3.11828 D14 0.02546 0.00000 0.00037 0.00007 0.00044 0.02590 D15 0.03525 0.00000 0.00043 -0.00008 0.00035 0.03561 D16 -3.10377 0.00000 0.00039 -0.00002 0.00037 -3.10340 D17 -3.14098 0.00000 -0.00007 0.00009 0.00002 -3.14095 D18 0.00046 0.00000 -0.00003 0.00004 0.00001 0.00047 D19 -0.00186 0.00000 -0.00003 0.00003 0.00001 -0.00185 D20 3.13957 -0.00000 0.00001 -0.00001 -0.00000 3.13957 D21 3.13890 -0.00000 0.00007 -0.00011 -0.00004 3.13886 D22 0.00243 -0.00000 0.00008 -0.00008 -0.00001 0.00243 D23 -0.00010 -0.00000 0.00002 -0.00005 -0.00003 -0.00012 D24 -3.13657 0.00000 0.00003 -0.00002 0.00001 -3.13656 D25 0.00196 0.00000 0.00001 0.00000 0.00001 0.00197 D26 -3.14038 0.00000 0.00001 -0.00000 0.00001 -3.14037 D27 -3.13947 0.00000 -0.00003 0.00005 0.00002 -3.13945 D28 0.00138 0.00000 -0.00003 0.00005 0.00002 0.00140 D29 -0.00008 -0.00000 0.00001 -0.00002 -0.00001 -0.00010 D30 3.14058 -0.00000 0.00001 -0.00002 -0.00001 3.14057 D31 -3.14093 -0.00000 0.00001 -0.00002 -0.00001 -3.14094 D32 -0.00027 -0.00000 0.00002 -0.00002 -0.00000 -0.00027 D33 -0.00187 -0.00000 -0.00002 0.00001 -0.00000 -0.00187 D34 3.13912 -0.00000 -0.00001 -0.00001 -0.00002 3.13911 D35 3.14065 -0.00000 -0.00002 0.00001 -0.00001 3.14064 D36 -0.00154 -0.00000 -0.00001 -0.00001 -0.00002 -0.00156 D37 0.00196 0.00000 0.00000 0.00002 0.00002 0.00198 D38 3.13851 -0.00000 -0.00001 0.00000 -0.00001 3.13851 D39 -3.13904 0.00000 -0.00001 0.00004 0.00004 -3.13900 D40 -0.00248 0.00000 -0.00002 0.00002 0.00000 -0.00248 D41 0.00844 -0.00000 -0.00037 -0.00015 -0.00052 0.00792 D42 -3.13305 -0.00000 -0.00041 -0.00009 -0.00050 -3.13355 D43 3.13272 -0.00000 -0.00021 -0.00026 -0.00048 3.13224 D44 -0.00877 -0.00000 -0.00025 -0.00020 -0.00046 -0.00923 D45 -3.14142 -0.00000 -0.00010 0.00013 0.00003 -3.14140 D46 0.00557 0.00000 -0.00019 0.00021 0.00002 0.00559 D47 0.00006 0.00000 -0.00006 0.00007 0.00001 0.00007 D48 -3.13613 0.00000 -0.00015 0.00015 0.00000 -3.13612 D49 3.14017 0.00000 0.00012 -0.00010 0.00002 3.14019 D50 -0.00383 0.00000 0.00010 -0.00010 0.00000 -0.00383 D51 -0.00132 0.00000 0.00008 -0.00004 0.00003 -0.00129 D52 3.13786 -0.00000 0.00006 -0.00004 0.00002 3.13788 D53 0.00151 -0.00000 -0.00000 -0.00004 -0.00005 0.00146 D54 -3.13887 -0.00000 0.00001 -0.00003 -0.00003 -3.13889 D55 3.13780 -0.00000 0.00009 -0.00013 -0.00004 3.13776 D56 -0.00257 -0.00000 0.00009 -0.00012 -0.00003 -0.00260 D57 -0.00183 0.00000 0.00005 -0.00000 0.00004 -0.00179 D58 3.14099 0.00000 0.00002 0.00001 0.00003 3.14102 D59 3.13854 0.00000 0.00004 -0.00001 0.00002 3.13856 D60 -0.00183 0.00000 0.00002 0.00000 0.00002 -0.00181 D61 0.00058 0.00000 -0.00003 0.00003 0.00000 0.00058 D62 -3.13938 0.00000 -0.00003 0.00005 0.00002 -3.13937 D63 3.14095 0.00000 -0.00001 0.00002 0.00001 3.14096 D64 0.00098 0.00000 -0.00001 0.00004 0.00003 0.00101 D65 0.00100 -0.00000 -0.00003 -0.00001 -0.00004 0.00096 D66 -3.13813 0.00000 -0.00002 -0.00000 -0.00002 -3.13815 D67 3.14097 -0.00000 -0.00003 -0.00003 -0.00006 3.14092 D68 0.00184 -0.00000 -0.00002 -0.00002 -0.00004 0.00180 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002422 0.001800 NO RMS Displacement 0.000581 0.001200 YES Predicted change in Energy=-1.436941D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012197 0.064247 -0.018894 2 6 0 -0.017640 0.096848 1.508995 3 6 0 1.292750 0.027363 2.223173 4 6 0 1.286262 0.028525 3.623798 5 6 0 2.476205 -0.033773 4.332602 6 6 0 3.690964 -0.095811 3.651342 7 6 0 3.709439 -0.095337 2.260110 8 6 0 2.516938 -0.035279 1.548174 9 1 0 2.551955 -0.033012 0.466703 10 1 0 4.652036 -0.141143 1.728717 11 1 0 4.621037 -0.143544 4.205005 12 1 0 2.460897 -0.033482 5.415683 13 1 0 0.336119 0.079062 4.139071 14 8 0 -1.065574 0.190212 2.120976 15 6 0 -1.413040 0.099097 -0.615008 16 6 0 -2.221559 -1.152692 -0.678880 17 6 0 -1.750258 -2.379834 -0.200256 18 6 0 -2.542211 -3.519238 -0.282642 19 6 0 -3.812311 -3.445053 -0.845487 20 6 0 -4.291836 -2.226870 -1.325171 21 6 0 -3.502667 -1.090263 -1.241735 22 1 0 -3.862454 -0.137340 -1.606837 23 1 0 -5.281442 -2.167509 -1.761744 24 1 0 -4.428814 -4.333725 -0.909837 25 1 0 -2.168333 -4.463652 0.093308 26 1 0 -0.767107 -2.459521 0.244510 27 8 0 -1.846663 1.151882 -1.049004 28 1 0 0.514417 0.950732 -0.379450 29 1 0 0.547705 -0.806486 -0.366767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528247 0.000000 3 C 2.594439 1.493988 0.000000 4 C 3.867361 2.485402 1.400641 0.000000 5 C 5.013709 3.769494 2.419503 1.386452 0.000000 6 C 5.216288 4.287250 2.793970 2.408072 1.394131 7 C 4.366910 3.806866 2.420084 2.783303 2.412442 8 C 2.976933 2.538322 1.399351 2.413887 2.784726 9 H 2.611540 2.775978 2.162043 3.401914 3.866641 10 H 4.985118 4.680897 3.399660 3.866336 3.394994 11 H 6.273066 5.370622 3.877417 3.389415 2.151426 12 H 5.971631 4.628428 3.400058 2.143470 1.083190 13 H 4.172555 2.653820 2.142074 1.082050 2.151780 14 O 2.388413 1.217129 2.366148 2.795666 4.181586 15 C 1.522803 2.541364 3.921953 5.025802 6.294659 16 C 2.607260 3.347447 4.707951 5.675660 6.959592 17 C 3.004544 3.472385 4.574659 5.444634 6.626749 18 C 4.394531 4.760199 5.793480 6.519517 7.657248 19 C 5.238255 5.699840 6.894635 7.618117 8.831471 20 C 5.027016 5.630356 6.989986 7.790653 9.089909 21 C 3.874483 4.595776 6.020855 6.918016 8.242349 22 H 4.169734 4.954376 6.424347 7.341412 8.687132 23 H 5.981907 6.597928 7.994813 8.772763 10.093314 24 H 6.296224 6.703669 7.846727 8.499715 9.677399 25 H 5.016312 5.237156 6.056784 6.676694 7.692020 26 H 2.647391 2.948838 3.787177 4.671861 5.754635 27 O 2.368404 3.316893 4.672001 5.736918 7.003902 28 H 1.092327 2.139726 2.869157 4.179977 5.198202 29 H 1.092100 2.157339 2.821026 4.143347 5.138119 6 7 8 9 10 6 C 0.000000 7 C 1.391355 0.000000 8 C 2.409422 1.390150 0.000000 9 H 3.382782 2.135407 1.082041 0.000000 10 H 2.149930 1.083036 2.145332 2.452491 0.000000 11 H 1.083446 2.148476 3.390826 4.274134 2.476483 12 H 2.151709 3.394161 3.867915 4.949818 4.290268 13 H 3.394620 3.865255 3.388479 4.290545 4.948276 14 O 5.004846 4.785567 3.635016 3.984089 5.740621 15 C 6.655118 5.877406 4.488000 4.112024 6.506606 16 C 7.404441 6.703163 5.353665 5.035124 7.352963 17 C 7.046877 6.409416 5.173288 4.945851 7.051387 18 C 8.127026 7.567814 6.409746 6.218184 8.198432 19 C 9.366858 8.800116 7.577306 7.339465 9.443915 20 C 9.645319 9.023196 7.708345 7.406841 9.678292 21 C 8.756681 8.078816 6.718052 6.379262 8.730613 22 H 9.203494 8.502271 7.117665 6.742039 9.144533 23 H 10.681644 10.065046 8.735943 8.419273 10.722102 24 H 10.232061 9.707917 8.530060 8.313971 10.344155 25 H 8.128284 7.637107 6.609000 6.484683 8.238695 26 H 6.088352 5.448988 4.285025 4.117461 6.078229 27 O 7.369891 6.586050 5.214949 4.800956 7.184757 28 H 5.237651 4.274308 2.949245 2.415635 4.770373 29 H 5.150761 4.171664 2.853005 2.304333 4.656101 11 12 13 14 15 11 H 0.000000 12 H 2.478722 0.000000 13 H 4.291203 2.481348 0.000000 14 O 6.065650 4.831266 2.459635 0.000000 15 C 7.726673 7.168975 5.065691 2.759464 0.000000 16 C 8.467102 7.766706 5.592100 3.313440 1.491562 17 C 8.062302 7.401214 5.406376 3.530162 2.535909 18 C 9.102000 8.345807 6.386242 4.660241 3.804976 19 C 10.369609 9.497063 7.380696 5.436875 4.286096 20 C 10.694035 9.790274 7.522847 5.303487 3.768543 21 C 9.826384 9.000117 6.712427 4.345902 2.484734 22 H 10.283344 9.450468 7.119712 4.671875 2.653159 23 H 11.737019 10.770949 8.451254 6.197411 4.627855 24 H 11.207989 10.294290 8.226102 6.400251 5.369518 25 H 9.036865 8.329697 6.578505 5.194801 4.678766 26 H 7.076819 6.560999 4.777983 3.260566 2.775343 27 O 8.432904 7.858265 5.729886 3.403481 1.218498 28 H 6.251319 6.192014 4.605283 3.053997 2.120345 29 H 6.158947 6.139591 4.596906 3.128089 2.173989 16 17 18 19 20 16 C 0.000000 17 C 1.398957 0.000000 18 C 2.420818 1.390042 0.000000 19 C 2.795205 2.408958 1.391205 0.000000 20 C 2.420247 2.783603 2.412109 1.394278 0.000000 21 C 1.400693 2.412179 2.782491 2.407889 1.386227 22 H 2.141164 3.386535 3.864424 3.394575 2.151707 23 H 3.400785 3.866857 3.393862 2.151741 1.083255 24 H 3.878696 3.390554 2.148496 1.083491 2.151767 25 H 3.400229 2.145522 1.083070 2.149777 3.394781 26 H 2.162378 1.082013 2.133514 3.381218 3.865454 27 O 2.364023 3.633550 4.784398 5.003699 4.179845 28 H 3.464046 4.031568 5.415993 6.185523 5.838802 29 H 2.808219 2.789943 4.112624 5.118686 5.133925 21 22 23 24 25 21 C 0.000000 22 H 1.082039 0.000000 23 H 2.143574 2.481756 0.000000 24 H 3.389388 4.291412 2.478953 0.000000 25 H 3.865558 4.947476 4.290097 2.476480 0.000000 26 H 3.401041 4.289660 4.948691 4.272382 2.450068 27 O 2.794049 2.456967 4.829500 6.064549 5.739562 28 H 4.587610 4.674118 6.725039 7.255503 6.061040 29 H 4.153506 4.629798 6.146324 6.123894 4.578580 26 27 28 29 26 H 0.000000 27 O 3.985079 0.000000 28 H 3.696141 2.462409 0.000000 29 H 2.198844 3.167594 1.757580 0.000000 Stoichiometry C15H12O2 Framework group C1[X(C15H12O2)] Deg. of freedom 81 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 0.064221 1.099471 -0.626983 2 6 0 0.899560 0.458705 0.480792 3 6 0 2.310266 0.075808 0.172085 4 6 0 3.067073 -0.537391 1.178576 5 6 0 4.381102 -0.910807 0.941644 6 6 0 4.959013 -0.674480 -0.304860 7 6 0 4.217279 -0.063998 -1.311344 8 6 0 2.898909 0.308794 -1.075873 9 1 0 2.339248 0.784944 -1.870149 10 1 0 4.664837 0.122691 -2.279747 11 1 0 5.986143 -0.965332 -0.489965 12 1 0 4.957989 -1.385473 1.725987 13 1 0 2.606032 -0.712715 2.141662 14 8 0 0.424987 0.279993 1.587249 15 6 0 -1.363509 1.399961 -0.190839 16 6 0 -2.378930 0.307481 -0.178021 17 6 0 -2.075854 -1.007837 -0.545667 18 6 0 -3.057808 -1.991291 -0.517332 19 6 0 -4.352939 -1.670764 -0.123187 20 6 0 -4.665547 -0.362986 0.245600 21 6 0 -3.685990 0.617509 0.218740 22 1 0 -3.912846 1.635990 0.505169 23 1 0 -5.673163 -0.112708 0.554650 24 1 0 -5.117925 -2.437768 -0.101868 25 1 0 -2.811558 -3.006961 -0.801615 26 1 0 -1.074405 -1.279940 -0.851957 27 8 0 -1.659503 2.538809 0.125628 28 1 0 0.526137 2.051360 -0.898496 29 1 0 0.084573 0.466440 -1.516668 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1604781 0.2197350 0.2061557 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 565 symmetry adapted cartesian basis functions of A symmetry. There are 531 symmetry adapted basis functions of A symmetry. 531 basis functions, 810 primitive gaussians, 565 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1058.2606566128 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 29. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 531 RedAO= T EigKep= 1.19D-06 NBF= 531 NBsUse= 530 1.00D-06 EigRej= 3.81D-07 NBFU= 530 Initial guess from the checkpoint file: "/scratch/webmo-1704971/123059/Gau-1405282.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000314 0.000012 0.000014 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= 16412763. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 30. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 2166 1267. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1825. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1802 1569. Error on total polarization charges = 0.01579 SCF Done: E(RB3LYP) = -729.493732163 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002483 0.000009050 -0.000011402 2 6 -0.000015321 -0.000006722 0.000006586 3 6 0.000006882 -0.000000812 0.000000757 4 6 -0.000000349 -0.000000487 -0.000003621 5 6 0.000001905 0.000001262 -0.000001387 6 6 0.000001597 0.000000947 -0.000003078 7 6 0.000001421 0.000001166 0.000000925 8 6 -0.000003930 0.000002856 -0.000001995 9 1 0.000000068 -0.000000287 0.000000073 10 1 0.000000278 0.000002080 -0.000002435 11 1 0.000001513 0.000001734 -0.000002449 12 1 0.000002222 -0.000000457 -0.000001355 13 1 0.000000951 -0.000000038 -0.000000415 14 8 0.000008870 0.000000175 -0.000003233 15 6 -0.000001244 0.000001045 0.000007005 16 6 0.000002375 0.000000148 0.000002764 17 6 -0.000000233 0.000003337 -0.000002694 18 6 -0.000003969 -0.000002432 -0.000000416 19 6 0.000003203 -0.000003094 0.000003102 20 6 0.000000546 0.000001617 0.000001126 21 6 -0.000003503 -0.000002042 0.000002749 22 1 -0.000000337 -0.000000742 0.000002537 23 1 -0.000000974 -0.000001701 0.000003442 24 1 0.000000379 -0.000001517 0.000001532 25 1 0.000001109 -0.000000782 -0.000000317 26 1 -0.000001100 -0.000002780 0.000002274 27 8 -0.000000380 -0.000001086 -0.000001684 28 1 -0.000002338 -0.000003336 -0.000003723 29 1 0.000002842 0.000002900 0.000005332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015321 RMS 0.000003491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009300 RMS 0.000002180 Search for a local minimum. Step number 11 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -5.39D-08 DEPred=-1.44D-08 R= 3.75D+00 Trust test= 3.75D+00 RLast= 1.49D-03 DXMaxT set to 1.61D-01 ITU= 0 0 0 1 1 1 -1 1 -1 0 0 Eigenvalues --- 0.00086 0.00431 0.00565 0.00830 0.01697 Eigenvalues --- 0.01798 0.02085 0.02121 0.02155 0.02166 Eigenvalues --- 0.02178 0.02185 0.02186 0.02193 0.02196 Eigenvalues --- 0.02200 0.02210 0.02214 0.02216 0.02225 Eigenvalues --- 0.02229 0.02250 0.03530 0.03640 0.04884 Eigenvalues --- 0.06436 0.09748 0.12655 0.15464 0.15985 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16021 0.16043 0.16099 0.21294 0.21998 Eigenvalues --- 0.22001 0.22035 0.22116 0.23318 0.23534 Eigenvalues --- 0.23815 0.24907 0.25056 0.25670 0.26543 Eigenvalues --- 0.28881 0.29383 0.31298 0.32064 0.33903 Eigenvalues --- 0.34684 0.34829 0.35557 0.35569 0.35584 Eigenvalues --- 0.35592 0.35603 0.35613 0.35717 0.35726 Eigenvalues --- 0.35749 0.36671 0.42133 0.42491 0.42613 Eigenvalues --- 0.43086 0.46092 0.46338 0.46725 0.47000 Eigenvalues --- 0.47161 0.47687 0.47791 0.47820 0.87779 Eigenvalues --- 0.97917 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.92065584D-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. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.55457 -0.56593 0.09837 -0.08702 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00037427 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88797 0.00000 -0.00001 0.00002 0.00001 2.88797 R2 2.87768 -0.00000 0.00000 -0.00001 -0.00001 2.87767 R3 2.06420 -0.00000 0.00000 -0.00001 -0.00001 2.06419 R4 2.06377 -0.00000 -0.00001 -0.00000 -0.00001 2.06376 R5 2.82323 0.00000 0.00004 -0.00001 0.00004 2.82326 R6 2.30004 -0.00001 -0.00002 -0.00000 -0.00002 2.30002 R7 2.64683 -0.00000 -0.00001 -0.00000 -0.00001 2.64682 R8 2.64439 -0.00000 -0.00001 -0.00000 -0.00001 2.64438 R9 2.62001 0.00000 0.00000 0.00000 0.00000 2.62002 R10 2.04478 0.00000 -0.00000 0.00000 0.00000 2.04478 R11 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R12 2.04693 -0.00000 -0.00000 -0.00000 -0.00000 2.04693 R13 2.62928 -0.00000 -0.00000 -0.00000 -0.00001 2.62927 R14 2.04742 0.00000 0.00000 -0.00000 0.00000 2.04742 R15 2.62700 0.00000 0.00001 0.00000 0.00001 2.62701 R16 2.04664 0.00000 0.00000 0.00000 0.00000 2.04664 R17 2.04476 -0.00000 -0.00000 -0.00000 -0.00000 2.04476 R18 2.81864 0.00000 0.00002 -0.00000 0.00001 2.81866 R19 2.30263 -0.00000 -0.00002 0.00001 -0.00001 2.30262 R20 2.64365 0.00000 -0.00001 0.00001 -0.00001 2.64364 R21 2.64693 -0.00000 -0.00000 0.00000 0.00000 2.64693 R22 2.62680 0.00000 0.00001 0.00000 0.00001 2.62681 R23 2.04471 -0.00000 0.00000 -0.00000 0.00000 2.04471 R24 2.62900 -0.00000 -0.00000 -0.00001 -0.00001 2.62899 R25 2.04671 -0.00000 -0.00000 0.00000 -0.00000 2.04671 R26 2.63480 0.00000 0.00000 0.00000 0.00000 2.63481 R27 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 R28 2.61959 -0.00000 -0.00000 -0.00000 -0.00000 2.61959 R29 2.04705 -0.00000 -0.00000 -0.00000 -0.00000 2.04705 R30 2.04476 -0.00000 -0.00000 0.00000 -0.00000 2.04476 A1 1.96882 -0.00001 -0.00003 -0.00002 -0.00004 1.96878 A2 1.89063 0.00001 0.00001 0.00005 0.00006 1.89069 A3 1.91484 -0.00000 -0.00001 -0.00005 -0.00006 1.91478 A4 1.87099 -0.00000 -0.00001 0.00002 0.00000 1.87099 A5 1.94462 0.00001 0.00003 0.00003 0.00006 1.94468 A6 1.86999 -0.00000 0.00000 -0.00002 -0.00002 1.86997 A7 2.06440 0.00000 -0.00002 0.00001 -0.00001 2.06440 A8 2.10295 0.00000 0.00003 -0.00001 0.00002 2.10297 A9 2.11576 -0.00000 -0.00001 0.00000 -0.00001 2.11575 A10 2.06454 -0.00000 -0.00002 0.00000 -0.00002 2.06452 A11 2.13982 0.00000 0.00002 -0.00000 0.00001 2.13984 A12 2.07882 0.00000 0.00001 -0.00000 0.00001 2.07882 A13 2.10275 0.00000 -0.00000 0.00000 -0.00000 2.10275 A14 2.07179 -0.00000 -0.00000 0.00000 -0.00000 2.07179 A15 2.10864 0.00000 0.00001 -0.00000 0.00000 2.10865 A16 2.09441 0.00000 -0.00000 0.00000 -0.00000 2.09441 A17 2.09329 0.00000 0.00001 -0.00000 0.00001 2.09330 A18 2.09548 -0.00000 -0.00000 0.00000 -0.00000 2.09548 A19 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09459 A20 2.09467 0.00000 -0.00000 0.00000 0.00000 2.09467 A21 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A22 2.09521 0.00000 0.00000 0.00000 0.00000 2.09521 A23 2.09688 -0.00000 -0.00000 0.00000 -0.00000 2.09688 A24 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A25 2.10058 -0.00000 -0.00000 0.00000 -0.00000 2.10057 A26 2.10636 0.00000 0.00001 -0.00000 0.00001 2.10637 A27 2.07623 -0.00000 -0.00000 0.00000 -0.00000 2.07623 A28 2.09002 0.00001 -0.00003 0.00004 0.00001 2.09003 A29 2.07895 -0.00000 0.00002 -0.00002 -0.00000 2.07895 A30 2.11409 -0.00000 0.00001 -0.00002 -0.00000 2.11408 A31 2.13993 0.00001 0.00001 0.00003 0.00003 2.13997 A32 2.06642 -0.00001 -0.00001 -0.00001 -0.00003 2.06640 A33 2.07683 -0.00000 0.00001 -0.00001 -0.00001 2.07682 A34 2.10227 0.00000 -0.00001 0.00001 -0.00000 2.10227 A35 2.10755 0.00000 0.00001 0.00002 0.00002 2.10757 A36 2.07336 -0.00000 0.00000 -0.00003 -0.00002 2.07333 A37 2.09486 0.00000 0.00000 0.00000 0.00000 2.09487 A38 2.09152 -0.00000 -0.00000 -0.00000 -0.00000 2.09152 A39 2.09680 -0.00000 -0.00000 -0.00000 -0.00000 2.09680 A40 2.09412 -0.00000 -0.00000 -0.00000 -0.00000 2.09412 A41 2.09411 0.00000 0.00000 0.00000 0.00000 2.09412 A42 2.09495 0.00000 0.00000 0.00000 0.00000 2.09495 A43 2.09425 0.00000 -0.00000 0.00000 0.00000 2.09425 A44 2.09523 -0.00000 -0.00000 -0.00000 -0.00000 2.09522 A45 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A46 2.10404 0.00000 -0.00000 0.00001 0.00001 2.10405 A47 2.07027 -0.00000 -0.00000 -0.00001 -0.00001 2.07026 A48 2.10887 0.00000 0.00000 0.00000 0.00001 2.10888 D1 3.11105 0.00000 -0.00005 -0.00005 -0.00010 3.11095 D2 -0.04274 0.00000 -0.00003 -0.00007 -0.00010 -0.04284 D3 -1.10389 0.00000 -0.00008 -0.00001 -0.00008 -1.10397 D4 2.02550 -0.00000 -0.00006 -0.00003 -0.00009 2.02542 D5 0.93198 -0.00000 -0.00007 -0.00003 -0.00010 0.93188 D6 -2.22181 -0.00000 -0.00005 -0.00005 -0.00010 -2.22192 D7 -1.40315 0.00000 0.00019 0.00005 0.00024 -1.40291 D8 1.75536 0.00000 0.00014 0.00008 0.00023 1.75559 D9 2.80036 -0.00000 0.00020 -0.00001 0.00019 2.80055 D10 -0.32431 0.00000 0.00015 0.00002 0.00017 -0.32413 D11 0.75960 -0.00000 0.00018 -0.00001 0.00017 0.75977 D12 -2.36508 -0.00000 0.00014 0.00002 0.00016 -2.36492 D13 -3.11828 -0.00000 0.00038 -0.00013 0.00025 -3.11803 D14 0.02590 0.00000 0.00040 -0.00011 0.00028 0.02618 D15 0.03561 0.00000 0.00037 -0.00012 0.00025 0.03586 D16 -3.10340 0.00000 0.00038 -0.00010 0.00028 -3.10311 D17 -3.14095 0.00000 0.00001 0.00003 0.00004 -3.14091 D18 0.00047 0.00000 0.00001 0.00002 0.00003 0.00050 D19 -0.00185 0.00000 -0.00001 0.00001 0.00001 -0.00185 D20 3.13957 -0.00000 -0.00000 0.00000 0.00000 3.13957 D21 3.13886 -0.00000 -0.00003 -0.00004 -0.00007 3.13880 D22 0.00243 -0.00000 0.00000 -0.00006 -0.00006 0.00237 D23 -0.00012 -0.00000 -0.00001 -0.00002 -0.00003 -0.00015 D24 -3.13656 -0.00000 0.00002 -0.00004 -0.00003 -3.13659 D25 0.00197 0.00000 0.00002 0.00000 0.00002 0.00199 D26 -3.14037 0.00000 0.00001 0.00001 0.00002 -3.14035 D27 -3.13945 0.00000 0.00001 0.00001 0.00003 -3.13942 D28 0.00140 0.00000 0.00001 0.00002 0.00003 0.00143 D29 -0.00010 -0.00000 -0.00001 -0.00001 -0.00002 -0.00012 D30 3.14057 -0.00000 -0.00000 -0.00001 -0.00002 3.14055 D31 -3.14094 -0.00000 -0.00001 -0.00002 -0.00002 -3.14097 D32 -0.00027 -0.00000 -0.00000 -0.00002 -0.00002 -0.00029 D33 -0.00187 0.00000 -0.00001 0.00001 0.00000 -0.00187 D34 3.13911 0.00000 -0.00001 0.00001 -0.00000 3.13911 D35 3.14064 0.00000 -0.00001 0.00001 -0.00000 3.14064 D36 -0.00156 0.00000 -0.00002 0.00001 -0.00001 -0.00157 D37 0.00198 0.00000 0.00002 0.00000 0.00003 0.00201 D38 3.13851 0.00000 -0.00001 0.00003 0.00002 3.13853 D39 -3.13900 0.00000 0.00002 0.00000 0.00003 -3.13898 D40 -0.00248 0.00000 -0.00000 0.00003 0.00002 -0.00246 D41 0.00792 -0.00000 -0.00037 -0.00010 -0.00047 0.00745 D42 -3.13355 -0.00000 -0.00036 -0.00009 -0.00045 -3.13400 D43 3.13224 -0.00000 -0.00032 -0.00013 -0.00045 3.13179 D44 -0.00923 -0.00000 -0.00032 -0.00012 -0.00043 -0.00966 D45 -3.14140 0.00000 -0.00000 0.00006 0.00006 -3.14134 D46 0.00559 0.00000 -0.00002 0.00007 0.00005 0.00564 D47 0.00007 0.00000 -0.00001 0.00005 0.00004 0.00011 D48 -3.13612 0.00000 -0.00003 0.00005 0.00003 -3.13609 D49 3.14019 -0.00000 0.00003 -0.00005 -0.00002 3.14017 D50 -0.00383 -0.00000 0.00002 -0.00004 -0.00002 -0.00385 D51 -0.00129 -0.00000 0.00003 -0.00004 -0.00000 -0.00129 D52 3.13788 -0.00000 0.00002 -0.00002 -0.00000 3.13788 D53 0.00146 -0.00000 -0.00002 -0.00002 -0.00005 0.00142 D54 -3.13889 -0.00000 -0.00001 -0.00003 -0.00004 -3.13894 D55 3.13776 -0.00000 -0.00001 -0.00003 -0.00003 3.13773 D56 -0.00260 -0.00000 0.00000 -0.00003 -0.00003 -0.00263 D57 -0.00179 -0.00000 0.00003 -0.00002 0.00001 -0.00178 D58 3.14102 0.00000 0.00002 -0.00000 0.00002 3.14104 D59 3.13856 -0.00000 0.00002 -0.00001 0.00001 3.13857 D60 -0.00181 0.00000 0.00001 0.00001 0.00002 -0.00180 D61 0.00058 0.00000 -0.00001 0.00003 0.00003 0.00061 D62 -3.13937 0.00000 0.00000 0.00003 0.00003 -3.13934 D63 3.14096 0.00000 0.00000 0.00001 0.00002 3.14098 D64 0.00101 0.00000 0.00002 0.00001 0.00002 0.00103 D65 0.00096 -0.00000 -0.00003 -0.00000 -0.00003 0.00093 D66 -3.13815 -0.00000 -0.00001 -0.00002 -0.00003 -3.13818 D67 3.14092 -0.00000 -0.00004 0.00000 -0.00003 3.14088 D68 0.00180 -0.00000 -0.00003 -0.00001 -0.00003 0.00176 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001684 0.001800 YES RMS Displacement 0.000374 0.001200 YES Predicted change in Energy=-4.157358D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5282 -DE/DX = 0.0 ! ! R2 R(1,15) 1.5228 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0923 -DE/DX = 0.0 ! ! R4 R(1,29) 1.0921 -DE/DX = 0.0 ! ! R5 R(2,3) 1.494 -DE/DX = 0.0 ! ! R6 R(2,14) 1.2171 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4006 -DE/DX = 0.0 ! ! R8 R(3,8) 1.3994 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3865 -DE/DX = 0.0 ! ! R10 R(4,13) 1.082 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3941 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0832 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3914 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0834 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3902 -DE/DX = 0.0 ! ! R16 R(7,10) 1.083 -DE/DX = 0.0 ! ! R17 R(8,9) 1.082 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4916 -DE/DX = 0.0 ! ! R19 R(15,27) 1.2185 -DE/DX = 0.0 ! ! R20 R(16,17) 1.399 -DE/DX = 0.0 ! ! R21 R(16,21) 1.4007 -DE/DX = 0.0 ! ! R22 R(17,18) 1.39 -DE/DX = 0.0 ! ! R23 R(17,26) 1.082 -DE/DX = 0.0 ! ! R24 R(18,19) 1.3912 -DE/DX = 0.0 ! ! R25 R(18,25) 1.0831 -DE/DX = 0.0 ! ! R26 R(19,20) 1.3943 -DE/DX = 0.0 ! ! R27 R(19,24) 1.0835 -DE/DX = 0.0 ! ! R28 R(20,21) 1.3862 -DE/DX = 0.0 ! ! R29 R(20,23) 1.0833 -DE/DX = 0.0 ! ! R30 R(21,22) 1.082 -DE/DX = 0.0 ! ! A1 A(2,1,15) 112.8053 -DE/DX = 0.0 ! ! A2 A(2,1,28) 108.3251 -DE/DX = 0.0 ! ! A3 A(2,1,29) 109.7122 -DE/DX = 0.0 ! ! A4 A(15,1,28) 107.1999 -DE/DX = 0.0 ! ! A5 A(15,1,29) 111.4185 -DE/DX = 0.0 ! ! A6 A(28,1,29) 107.1424 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.2817 -DE/DX = 0.0 ! ! A8 A(1,2,14) 120.4903 -DE/DX = 0.0 ! ! A9 A(3,2,14) 121.2242 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.2896 -DE/DX = 0.0 ! ! A11 A(2,3,8) 122.6028 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.1075 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.4786 -DE/DX = 0.0 ! ! A14 A(3,4,13) 118.7051 -DE/DX = 0.0 ! ! A15 A(5,4,13) 120.8163 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.0011 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.9367 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.0622 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.0115 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.0155 -DE/DX = 0.0 ! ! A21 A(7,6,11) 119.973 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.0468 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.1424 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.8108 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.3543 -DE/DX = 0.0 ! ! A26 A(3,8,9) 120.6858 -DE/DX = 0.0 ! ! A27 A(7,8,9) 118.9593 -DE/DX = 0.0 ! ! A28 A(1,15,16) 119.7492 -DE/DX = 0.0 ! ! A29 A(1,15,27) 119.1151 -DE/DX = 0.0 ! ! A30 A(16,15,27) 121.1284 -DE/DX = 0.0 ! ! A31 A(15,16,17) 122.6092 -DE/DX = 0.0 ! ! A32 A(15,16,21) 118.3974 -DE/DX = 0.0 ! ! A33 A(17,16,21) 118.9934 -DE/DX = 0.0 ! ! A34 A(16,17,18) 120.451 -DE/DX = 0.0 ! ! A35 A(16,17,26) 120.7537 -DE/DX = 0.0 ! ! A36 A(18,17,26) 118.7946 -DE/DX = 0.0 ! ! A37 A(17,18,19) 120.0269 -DE/DX = 0.0 ! ! A38 A(17,18,25) 119.8352 -DE/DX = 0.0 ! ! A39 A(19,18,25) 120.1379 -DE/DX = 0.0 ! ! A40 A(18,19,20) 119.9843 -DE/DX = 0.0 ! ! A41 A(18,19,24) 119.9839 -DE/DX = 0.0 ! ! A42 A(20,19,24) 120.0317 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9916 -DE/DX = 0.0 ! ! A44 A(19,20,23) 120.0478 -DE/DX = 0.0 ! ! A45 A(21,20,23) 119.9605 -DE/DX = 0.0 ! ! A46 A(16,21,20) 120.5527 -DE/DX = 0.0 ! ! A47 A(16,21,22) 118.6176 -DE/DX = 0.0 ! ! A48 A(20,21,22) 120.8296 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 178.2501 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -2.4488 -DE/DX = 0.0 ! ! D3 D(28,1,2,3) -63.2484 -DE/DX = 0.0 ! ! D4 D(28,1,2,14) 116.0527 -DE/DX = 0.0 ! ! D5 D(29,1,2,3) 53.3984 -DE/DX = 0.0 ! ! D6 D(29,1,2,14) -127.3006 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) -80.3946 -DE/DX = 0.0 ! ! D8 D(2,1,15,27) 100.5749 -DE/DX = 0.0 ! ! D9 D(28,1,15,16) 160.449 -DE/DX = 0.0 ! ! D10 D(28,1,15,27) -18.5815 -DE/DX = 0.0 ! ! D11 D(29,1,15,16) 43.5216 -DE/DX = 0.0 ! ! D12 D(29,1,15,27) -135.5089 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -178.6641 -DE/DX = 0.0 ! ! D14 D(1,2,3,8) 1.4841 -DE/DX = 0.0 ! ! D15 D(14,2,3,4) 2.0402 -DE/DX = 0.0 ! ! D16 D(14,2,3,8) -177.8116 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -179.9634 -DE/DX = 0.0 ! ! D18 D(2,3,4,13) 0.0269 -DE/DX = 0.0 ! ! D19 D(8,3,4,5) -0.1062 -DE/DX = 0.0 ! ! D20 D(8,3,4,13) 179.884 -DE/DX = 0.0 ! ! D21 D(2,3,8,7) 179.8435 -DE/DX = 0.0 ! ! D22 D(2,3,8,9) 0.139 -DE/DX = 0.0 ! ! D23 D(4,3,8,7) -0.0071 -DE/DX = 0.0 ! ! D24 D(4,3,8,9) -179.7116 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 0.1128 -DE/DX = 0.0 ! ! D26 D(3,4,5,12) -179.9299 -DE/DX = 0.0 ! ! D27 D(13,4,5,6) -179.8772 -DE/DX = 0.0 ! ! D28 D(13,4,5,12) 0.08 -DE/DX = 0.0 ! ! D29 D(4,5,6,7) -0.0055 -DE/DX = 0.0 ! ! D30 D(4,5,6,11) 179.9415 -DE/DX = 0.0 ! ! D31 D(12,5,6,7) -179.9627 -DE/DX = 0.0 ! ! D32 D(12,5,6,11) -0.0157 -DE/DX = 0.0 ! ! D33 D(5,6,7,8) -0.1074 -DE/DX = 0.0 ! ! D34 D(5,6,7,10) 179.8576 -DE/DX = 0.0 ! ! D35 D(11,6,7,8) 179.9455 -DE/DX = 0.0 ! ! D36 D(11,6,7,10) -0.0894 -DE/DX = 0.0 ! ! D37 D(6,7,8,3) 0.1135 -DE/DX = 0.0 ! ! D38 D(6,7,8,9) 179.8231 -DE/DX = 0.0 ! ! D39 D(10,7,8,3) -179.8517 -DE/DX = 0.0 ! ! D40 D(10,7,8,9) -0.1421 -DE/DX = 0.0 ! ! D41 D(1,15,16,17) 0.4537 -DE/DX = 0.0 ! ! D42 D(1,15,16,21) -179.5394 -DE/DX = 0.0 ! ! D43 D(27,15,16,17) 179.4642 -DE/DX = 0.0 ! ! D44 D(27,15,16,21) -0.5288 -DE/DX = 0.0 ! ! D45 D(15,16,17,18) -179.9889 -DE/DX = 0.0 ! ! D46 D(15,16,17,26) 0.3204 -DE/DX = 0.0 ! ! D47 D(21,16,17,18) 0.0041 -DE/DX = 0.0 ! ! D48 D(21,16,17,26) -179.6865 -DE/DX = 0.0 ! ! D49 D(15,16,21,20) 179.9195 -DE/DX = 0.0 ! ! D50 D(15,16,21,22) -0.2192 -DE/DX = 0.0 ! ! D51 D(17,16,21,20) -0.0738 -DE/DX = 0.0 ! ! D52 D(17,16,21,22) 179.7875 -DE/DX = 0.0 ! ! D53 D(16,17,18,19) 0.0838 -DE/DX = 0.0 ! ! D54 D(16,17,18,25) -179.8454 -DE/DX = 0.0 ! ! D55 D(26,17,18,19) 179.7805 -DE/DX = 0.0 ! ! D56 D(26,17,18,25) -0.1487 -DE/DX = 0.0 ! ! D57 D(17,18,19,20) -0.1027 -DE/DX = 0.0 ! ! D58 D(17,18,19,24) 179.9671 -DE/DX = 0.0 ! ! D59 D(25,18,19,20) 179.8263 -DE/DX = 0.0 ! ! D60 D(25,18,19,24) -0.1039 -DE/DX = 0.0 ! ! D61 D(18,19,20,21) 0.0334 -DE/DX = 0.0 ! ! D62 D(18,19,20,23) -179.8724 -DE/DX = 0.0 ! ! D63 D(24,19,20,21) 179.9636 -DE/DX = 0.0 ! ! D64 D(24,19,20,23) 0.0578 -DE/DX = 0.0 ! ! D65 D(19,20,21,16) 0.0553 -DE/DX = 0.0 ! ! D66 D(19,20,21,22) -179.8029 -DE/DX = 0.0 ! ! D67 D(23,20,21,16) 179.9612 -DE/DX = 0.0 ! ! D68 D(23,20,21,22) 0.103 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012197 0.064247 -0.018894 2 6 0 -0.017640 0.096848 1.508995 3 6 0 1.292750 0.027363 2.223173 4 6 0 1.286262 0.028525 3.623798 5 6 0 2.476205 -0.033773 4.332602 6 6 0 3.690964 -0.095811 3.651342 7 6 0 3.709439 -0.095337 2.260110 8 6 0 2.516938 -0.035279 1.548174 9 1 0 2.551955 -0.033012 0.466703 10 1 0 4.652036 -0.141143 1.728717 11 1 0 4.621037 -0.143544 4.205005 12 1 0 2.460897 -0.033482 5.415683 13 1 0 0.336119 0.079062 4.139071 14 8 0 -1.065574 0.190212 2.120976 15 6 0 -1.413040 0.099097 -0.615008 16 6 0 -2.221559 -1.152692 -0.678880 17 6 0 -1.750258 -2.379834 -0.200256 18 6 0 -2.542211 -3.519238 -0.282642 19 6 0 -3.812311 -3.445053 -0.845487 20 6 0 -4.291836 -2.226870 -1.325171 21 6 0 -3.502667 -1.090263 -1.241735 22 1 0 -3.862454 -0.137340 -1.606837 23 1 0 -5.281442 -2.167509 -1.761744 24 1 0 -4.428814 -4.333725 -0.909837 25 1 0 -2.168333 -4.463652 0.093308 26 1 0 -0.767107 -2.459521 0.244510 27 8 0 -1.846663 1.151882 -1.049004 28 1 0 0.514417 0.950732 -0.379450 29 1 0 0.547705 -0.806486 -0.366767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528247 0.000000 3 C 2.594439 1.493988 0.000000 4 C 3.867361 2.485402 1.400641 0.000000 5 C 5.013709 3.769494 2.419503 1.386452 0.000000 6 C 5.216288 4.287250 2.793970 2.408072 1.394131 7 C 4.366910 3.806866 2.420084 2.783303 2.412442 8 C 2.976933 2.538322 1.399351 2.413887 2.784726 9 H 2.611540 2.775978 2.162043 3.401914 3.866641 10 H 4.985118 4.680897 3.399660 3.866336 3.394994 11 H 6.273066 5.370622 3.877417 3.389415 2.151426 12 H 5.971631 4.628428 3.400058 2.143470 1.083190 13 H 4.172555 2.653820 2.142074 1.082050 2.151780 14 O 2.388413 1.217129 2.366148 2.795666 4.181586 15 C 1.522803 2.541364 3.921953 5.025802 6.294659 16 C 2.607260 3.347447 4.707951 5.675660 6.959592 17 C 3.004544 3.472385 4.574659 5.444634 6.626749 18 C 4.394531 4.760199 5.793480 6.519517 7.657248 19 C 5.238255 5.699840 6.894635 7.618117 8.831471 20 C 5.027016 5.630356 6.989986 7.790653 9.089909 21 C 3.874483 4.595776 6.020855 6.918016 8.242349 22 H 4.169734 4.954376 6.424347 7.341412 8.687132 23 H 5.981907 6.597928 7.994813 8.772763 10.093314 24 H 6.296224 6.703669 7.846727 8.499715 9.677399 25 H 5.016312 5.237156 6.056784 6.676694 7.692020 26 H 2.647391 2.948838 3.787177 4.671861 5.754635 27 O 2.368404 3.316893 4.672001 5.736918 7.003902 28 H 1.092327 2.139726 2.869157 4.179977 5.198202 29 H 1.092100 2.157339 2.821026 4.143347 5.138119 6 7 8 9 10 6 C 0.000000 7 C 1.391355 0.000000 8 C 2.409422 1.390150 0.000000 9 H 3.382782 2.135407 1.082041 0.000000 10 H 2.149930 1.083036 2.145332 2.452491 0.000000 11 H 1.083446 2.148476 3.390826 4.274134 2.476483 12 H 2.151709 3.394161 3.867915 4.949818 4.290268 13 H 3.394620 3.865255 3.388479 4.290545 4.948276 14 O 5.004846 4.785567 3.635016 3.984089 5.740621 15 C 6.655118 5.877406 4.488000 4.112024 6.506606 16 C 7.404441 6.703163 5.353665 5.035124 7.352963 17 C 7.046877 6.409416 5.173288 4.945851 7.051387 18 C 8.127026 7.567814 6.409746 6.218184 8.198432 19 C 9.366858 8.800116 7.577306 7.339465 9.443915 20 C 9.645319 9.023196 7.708345 7.406841 9.678292 21 C 8.756681 8.078816 6.718052 6.379262 8.730613 22 H 9.203494 8.502271 7.117665 6.742039 9.144533 23 H 10.681644 10.065046 8.735943 8.419273 10.722102 24 H 10.232061 9.707917 8.530060 8.313971 10.344155 25 H 8.128284 7.637107 6.609000 6.484683 8.238695 26 H 6.088352 5.448988 4.285025 4.117461 6.078229 27 O 7.369891 6.586050 5.214949 4.800956 7.184757 28 H 5.237651 4.274308 2.949245 2.415635 4.770373 29 H 5.150761 4.171664 2.853005 2.304333 4.656101 11 12 13 14 15 11 H 0.000000 12 H 2.478722 0.000000 13 H 4.291203 2.481348 0.000000 14 O 6.065650 4.831266 2.459635 0.000000 15 C 7.726673 7.168975 5.065691 2.759464 0.000000 16 C 8.467102 7.766706 5.592100 3.313440 1.491562 17 C 8.062302 7.401214 5.406376 3.530162 2.535909 18 C 9.102000 8.345807 6.386242 4.660241 3.804976 19 C 10.369609 9.497063 7.380696 5.436875 4.286096 20 C 10.694035 9.790274 7.522847 5.303487 3.768543 21 C 9.826384 9.000117 6.712427 4.345902 2.484734 22 H 10.283344 9.450468 7.119712 4.671875 2.653159 23 H 11.737019 10.770949 8.451254 6.197411 4.627855 24 H 11.207989 10.294290 8.226102 6.400251 5.369518 25 H 9.036865 8.329697 6.578505 5.194801 4.678766 26 H 7.076819 6.560999 4.777983 3.260566 2.775343 27 O 8.432904 7.858265 5.729886 3.403481 1.218498 28 H 6.251319 6.192014 4.605283 3.053997 2.120345 29 H 6.158947 6.139591 4.596906 3.128089 2.173989 16 17 18 19 20 16 C 0.000000 17 C 1.398957 0.000000 18 C 2.420818 1.390042 0.000000 19 C 2.795205 2.408958 1.391205 0.000000 20 C 2.420247 2.783603 2.412109 1.394278 0.000000 21 C 1.400693 2.412179 2.782491 2.407889 1.386227 22 H 2.141164 3.386535 3.864424 3.394575 2.151707 23 H 3.400785 3.866857 3.393862 2.151741 1.083255 24 H 3.878696 3.390554 2.148496 1.083491 2.151767 25 H 3.400229 2.145522 1.083070 2.149777 3.394781 26 H 2.162378 1.082013 2.133514 3.381218 3.865454 27 O 2.364023 3.633550 4.784398 5.003699 4.179845 28 H 3.464046 4.031568 5.415993 6.185523 5.838802 29 H 2.808219 2.789943 4.112624 5.118686 5.133925 21 22 23 24 25 21 C 0.000000 22 H 1.082039 0.000000 23 H 2.143574 2.481756 0.000000 24 H 3.389388 4.291412 2.478953 0.000000 25 H 3.865558 4.947476 4.290097 2.476480 0.000000 26 H 3.401041 4.289660 4.948691 4.272382 2.450068 27 O 2.794049 2.456967 4.829500 6.064549 5.739562 28 H 4.587610 4.674118 6.725039 7.255503 6.061040 29 H 4.153506 4.629798 6.146324 6.123894 4.578580 26 27 28 29 26 H 0.000000 27 O 3.985079 0.000000 28 H 3.696141 2.462409 0.000000 29 H 2.198844 3.167594 1.757580 0.000000 Stoichiometry C15H12O2 Framework group C1[X(C15H12O2)] Deg. of freedom 81 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 0.064221 1.099471 -0.626983 2 6 0 0.899560 0.458705 0.480792 3 6 0 2.310266 0.075808 0.172085 4 6 0 3.067073 -0.537391 1.178576 5 6 0 4.381102 -0.910807 0.941644 6 6 0 4.959013 -0.674480 -0.304860 7 6 0 4.217279 -0.063998 -1.311344 8 6 0 2.898909 0.308794 -1.075873 9 1 0 2.339248 0.784944 -1.870149 10 1 0 4.664837 0.122691 -2.279747 11 1 0 5.986143 -0.965332 -0.489965 12 1 0 4.957989 -1.385473 1.725987 13 1 0 2.606032 -0.712715 2.141662 14 8 0 0.424987 0.279993 1.587249 15 6 0 -1.363509 1.399961 -0.190839 16 6 0 -2.378930 0.307481 -0.178021 17 6 0 -2.075854 -1.007837 -0.545667 18 6 0 -3.057808 -1.991291 -0.517332 19 6 0 -4.352939 -1.670764 -0.123187 20 6 0 -4.665547 -0.362986 0.245600 21 6 0 -3.685990 0.617509 0.218740 22 1 0 -3.912846 1.635990 0.505169 23 1 0 -5.673163 -0.112708 0.554650 24 1 0 -5.117925 -2.437768 -0.101868 25 1 0 -2.811558 -3.006961 -0.801615 26 1 0 -1.074405 -1.279940 -0.851957 27 8 0 -1.659503 2.538809 0.125628 28 1 0 0.526137 2.051360 -0.898496 29 1 0 0.084573 0.466440 -1.516668 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1604781 0.2197350 0.2061557 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.12887 -19.12432 -10.28269 -10.27600 -10.19906 Alpha occ. eigenvalues -- -10.19639 -10.19516 -10.19491 -10.19348 -10.19338 Alpha occ. eigenvalues -- -10.19094 -10.19059 -10.18985 -10.18870 -10.18747 Alpha occ. eigenvalues -- -10.18691 -10.18579 -1.06589 -1.05584 -0.87924 Alpha occ. eigenvalues -- -0.87589 -0.80188 -0.77989 -0.76775 -0.76474 Alpha occ. eigenvalues -- -0.75412 -0.66118 -0.63958 -0.62514 -0.61912 Alpha occ. eigenvalues -- -0.58040 -0.55981 -0.53372 -0.52321 -0.49148 Alpha occ. eigenvalues -- -0.48622 -0.48203 -0.47252 -0.46468 -0.45597 Alpha occ. eigenvalues -- -0.44669 -0.44125 -0.44055 -0.43311 -0.42685 Alpha occ. eigenvalues -- -0.40403 -0.39487 -0.37758 -0.37624 -0.37278 Alpha occ. eigenvalues -- -0.36912 -0.36071 -0.35836 -0.28075 -0.27764 Alpha occ. eigenvalues -- -0.27494 -0.27296 -0.27092 -0.26755 Alpha virt. eigenvalues -- -0.07898 -0.07580 -0.02996 -0.02681 -0.00426 Alpha virt. eigenvalues -- 0.00774 0.01501 0.01615 0.01908 0.02369 Alpha virt. eigenvalues -- 0.02532 0.03586 0.03815 0.04172 0.04414 Alpha virt. eigenvalues -- 0.05216 0.05613 0.05976 0.06747 0.06772 Alpha virt. eigenvalues -- 0.07614 0.07850 0.08350 0.08968 0.09368 Alpha virt. eigenvalues -- 0.10225 0.10706 0.11118 0.11730 0.12238 Alpha virt. eigenvalues -- 0.12730 0.13084 0.13310 0.13392 0.13759 Alpha virt. eigenvalues -- 0.14108 0.14692 0.14824 0.14914 0.15334 Alpha virt. eigenvalues -- 0.15883 0.16111 0.16140 0.16936 0.17398 Alpha virt. eigenvalues -- 0.17749 0.18421 0.18632 0.18820 0.18956 Alpha virt. eigenvalues -- 0.19419 0.19567 0.19817 0.20051 0.20283 Alpha virt. eigenvalues -- 0.20804 0.21187 0.21340 0.21656 0.21826 Alpha virt. eigenvalues -- 0.22550 0.22663 0.23049 0.23257 0.23423 Alpha virt. eigenvalues -- 0.24163 0.24824 0.25061 0.25755 0.25787 Alpha virt. eigenvalues -- 0.26293 0.26641 0.26945 0.27250 0.27559 Alpha virt. eigenvalues -- 0.28146 0.28318 0.29391 0.29438 0.30141 Alpha virt. eigenvalues -- 0.30560 0.31006 0.31275 0.31943 0.32186 Alpha virt. eigenvalues -- 0.32835 0.33348 0.33720 0.34219 0.34488 Alpha virt. eigenvalues -- 0.34742 0.36315 0.36405 0.38743 0.39743 Alpha virt. eigenvalues -- 0.40799 0.41863 0.42318 0.44140 0.45504 Alpha virt. eigenvalues -- 0.46232 0.46739 0.47081 0.47818 0.48185 Alpha virt. eigenvalues -- 0.48654 0.49575 0.49975 0.50467 0.50668 Alpha virt. eigenvalues -- 0.51215 0.51671 0.51928 0.52641 0.52961 Alpha virt. eigenvalues -- 0.53181 0.54037 0.54262 0.55055 0.55294 Alpha virt. eigenvalues -- 0.56242 0.57610 0.57825 0.58725 0.59680 Alpha virt. eigenvalues -- 0.60846 0.61195 0.61361 0.61876 0.62379 Alpha virt. eigenvalues -- 0.62665 0.63158 0.63528 0.63813 0.63907 Alpha virt. eigenvalues -- 0.64425 0.64838 0.64938 0.65960 0.66137 Alpha virt. eigenvalues -- 0.67404 0.68489 0.68767 0.69890 0.70170 Alpha virt. eigenvalues -- 0.70523 0.70898 0.71453 0.71713 0.72867 Alpha virt. eigenvalues -- 0.73143 0.73895 0.74850 0.75165 0.76331 Alpha virt. eigenvalues -- 0.76665 0.77197 0.77566 0.78318 0.78969 Alpha virt. eigenvalues -- 0.79515 0.79805 0.80262 0.80599 0.80883 Alpha virt. eigenvalues -- 0.81424 0.82512 0.82697 0.82938 0.83059 Alpha virt. eigenvalues -- 0.83498 0.83645 0.84684 0.85441 0.86435 Alpha virt. eigenvalues -- 0.87958 0.88184 0.89012 0.89642 0.91354 Alpha virt. eigenvalues -- 0.93701 0.96322 0.98587 0.99171 0.99654 Alpha virt. eigenvalues -- 1.00297 1.00737 1.02135 1.03814 1.03930 Alpha virt. eigenvalues -- 1.06054 1.06285 1.09046 1.09622 1.10785 Alpha virt. eigenvalues -- 1.11541 1.13122 1.13827 1.14682 1.15902 Alpha virt. eigenvalues -- 1.16545 1.17639 1.18275 1.18675 1.19167 Alpha virt. eigenvalues -- 1.20295 1.21239 1.21916 1.22568 1.22754 Alpha virt. eigenvalues -- 1.23606 1.25019 1.26281 1.27939 1.29505 Alpha virt. eigenvalues -- 1.29957 1.30362 1.31375 1.31865 1.32244 Alpha virt. eigenvalues -- 1.32876 1.33176 1.33634 1.34199 1.34418 Alpha virt. eigenvalues -- 1.34762 1.35872 1.36813 1.38326 1.38464 Alpha virt. eigenvalues -- 1.39878 1.40813 1.45371 1.47844 1.48008 Alpha virt. eigenvalues -- 1.48882 1.50149 1.51049 1.51364 1.53716 Alpha virt. eigenvalues -- 1.55204 1.55952 1.57114 1.57796 1.59724 Alpha virt. eigenvalues -- 1.60765 1.61335 1.62787 1.63579 1.63898 Alpha virt. eigenvalues -- 1.65306 1.66749 1.68378 1.69838 1.71795 Alpha virt. eigenvalues -- 1.73121 1.74638 1.75637 1.77237 1.77761 Alpha virt. eigenvalues -- 1.78545 1.80677 1.82573 1.84785 1.85567 Alpha virt. eigenvalues -- 1.91961 1.92170 1.94608 1.95540 1.97147 Alpha virt. eigenvalues -- 1.98447 2.00459 2.02072 2.04417 2.06833 Alpha virt. eigenvalues -- 2.09470 2.13868 2.16593 2.19137 2.22331 Alpha virt. eigenvalues -- 2.22708 2.23157 2.30075 2.32520 2.33055 Alpha virt. eigenvalues -- 2.33413 2.34258 2.34894 2.39952 2.41926 Alpha virt. eigenvalues -- 2.47036 2.50492 2.55169 2.58440 2.60114 Alpha virt. eigenvalues -- 2.60958 2.63967 2.64179 2.64527 2.65383 Alpha virt. eigenvalues -- 2.66208 2.66404 2.66614 2.66949 2.73424 Alpha virt. eigenvalues -- 2.73881 2.74906 2.75020 2.76435 2.76715 Alpha virt. eigenvalues -- 2.76815 2.78808 2.78853 2.81429 2.82683 Alpha virt. eigenvalues -- 2.83029 2.83187 2.83671 2.84313 2.86876 Alpha virt. eigenvalues -- 2.88582 2.90411 2.91779 2.95035 2.96983 Alpha virt. eigenvalues -- 2.97697 2.99500 3.00104 3.01604 3.07557 Alpha virt. eigenvalues -- 3.08295 3.09047 3.10235 3.10983 3.11214 Alpha virt. eigenvalues -- 3.11317 3.12285 3.13877 3.14669 3.16281 Alpha virt. eigenvalues -- 3.16532 3.19418 3.20325 3.22454 3.26602 Alpha virt. eigenvalues -- 3.27881 3.28363 3.28544 3.28860 3.29349 Alpha virt. eigenvalues -- 3.30242 3.30635 3.31045 3.31363 3.34105 Alpha virt. eigenvalues -- 3.34279 3.34905 3.36801 3.38532 3.39098 Alpha virt. eigenvalues -- 3.39965 3.41371 3.42363 3.42773 3.45583 Alpha virt. eigenvalues -- 3.46201 3.46467 3.47978 3.48327 3.49287 Alpha virt. eigenvalues -- 3.52186 3.52785 3.53722 3.54840 3.56395 Alpha virt. eigenvalues -- 3.56745 3.57186 3.57874 3.59097 3.59489 Alpha virt. eigenvalues -- 3.59778 3.60880 3.61453 3.62481 3.63467 Alpha virt. eigenvalues -- 3.63867 3.65102 3.65798 3.67286 3.68998 Alpha virt. eigenvalues -- 3.69659 3.71898 3.73355 3.74129 3.74857 Alpha virt. eigenvalues -- 3.75491 3.76039 3.76299 3.76850 3.79384 Alpha virt. eigenvalues -- 3.80930 3.83051 3.84311 3.86529 3.86948 Alpha virt. eigenvalues -- 3.89570 3.90469 3.91323 3.91771 3.92423 Alpha virt. eigenvalues -- 3.93946 3.94133 3.94983 3.97217 3.97861 Alpha virt. eigenvalues -- 4.06111 4.07140 4.09524 4.09645 4.11389 Alpha virt. eigenvalues -- 4.12927 4.16277 4.19978 4.27807 4.35642 Alpha virt. eigenvalues -- 4.41394 4.53064 4.53492 4.57544 4.59676 Alpha virt. eigenvalues -- 4.65093 4.67374 4.81791 4.82292 4.89997 Alpha virt. eigenvalues -- 4.94180 5.08340 5.12215 5.28973 5.29204 Alpha virt. eigenvalues -- 5.41752 5.43665 6.05126 6.08160 6.81728 Alpha virt. eigenvalues -- 6.82434 6.87293 6.88559 7.05381 7.06176 Alpha virt. eigenvalues -- 7.24212 7.25546 7.28096 7.30748 23.65863 Alpha virt. eigenvalues -- 23.68599 23.92541 23.95581 23.99070 24.00093 Alpha virt. eigenvalues -- 24.01071 24.05878 24.08908 24.11190 24.12577 Alpha virt. eigenvalues -- 24.13853 24.16308 24.18564 24.23814 50.04221 Alpha virt. eigenvalues -- 50.06249 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.180595 -1.085943 0.355980 -0.388827 -0.212716 0.044222 2 C -1.085943 9.083669 -3.441416 1.164795 -0.184484 0.024222 3 C 0.355980 -3.441416 9.849703 -1.310047 0.064486 -0.679785 4 C -0.388827 1.164795 -1.310047 8.042835 -0.510319 0.187478 5 C -0.212716 -0.184484 0.064486 -0.510319 6.492147 0.298231 6 C 0.044222 0.024222 -0.679785 0.187478 0.298231 5.374260 7 C -0.363255 -0.105586 0.561705 -0.950123 0.514451 0.050241 8 C 0.472341 0.134112 -0.404119 -0.784955 -0.574548 0.411782 9 H -0.008651 0.016494 -0.099954 0.022442 -0.002817 0.025067 10 H 0.003073 -0.004844 0.040848 -0.003567 0.018831 -0.085729 11 H 0.000015 -0.000223 -0.002544 0.023507 -0.074613 0.445694 12 H 0.000147 0.002903 0.016208 -0.056309 0.437699 -0.072701 13 H 0.002666 0.008245 -0.116182 0.481433 -0.062482 0.032345 14 O 0.033908 0.320914 -0.090985 0.007500 0.054954 0.004234 15 C 0.069909 -0.212118 0.148439 -0.223282 0.021918 -0.026212 16 C -0.366687 0.183243 -0.086050 0.082534 -0.028021 0.007217 17 C 0.016754 -0.090935 0.129925 0.034705 0.021795 -0.004274 18 C -0.008284 -0.005488 -0.021637 0.002185 0.012550 -0.001475 19 C -0.015248 0.001798 0.003494 0.002745 0.000593 -0.000036 20 C -0.071649 0.000859 0.000237 -0.000752 0.000157 -0.000045 21 C -0.040025 0.068674 -0.002820 -0.014444 -0.000651 -0.000706 22 H 0.006362 0.000277 -0.000763 -0.000075 -0.000011 0.000002 23 H 0.000584 0.000017 0.000026 -0.000000 0.000000 0.000000 24 H 0.000053 -0.000195 -0.000042 -0.000009 -0.000001 -0.000000 25 H 0.001831 -0.000030 -0.000051 -0.000089 -0.000033 0.000011 26 H 0.000257 -0.005663 -0.001779 -0.000618 0.000121 -0.000105 27 O 0.012447 -0.073199 -0.024737 0.015743 0.002006 -0.000320 28 H 0.433091 -0.002779 -0.013065 0.010783 -0.001644 0.001540 29 H 0.413694 -0.072594 0.065800 0.026093 0.005865 -0.001790 7 8 9 10 11 12 1 C -0.363255 0.472341 -0.008651 0.003073 0.000015 0.000147 2 C -0.105586 0.134112 0.016494 -0.004844 -0.000223 0.002903 3 C 0.561705 -0.404119 -0.099954 0.040848 -0.002544 0.016208 4 C -0.950123 -0.784955 0.022442 -0.003567 0.023507 -0.056309 5 C 0.514451 -0.574548 -0.002817 0.018831 -0.074613 0.437699 6 C 0.050241 0.411782 0.025067 -0.085729 0.445694 -0.072701 7 C 7.485585 -1.085491 -0.097153 0.406765 -0.064526 0.015926 8 C -1.085491 8.215007 0.481781 -0.032512 0.014872 -0.001679 9 H -0.097153 0.481781 0.554512 -0.004987 -0.000382 0.000100 10 H 0.406765 -0.032512 -0.004987 0.560476 -0.005128 -0.000340 11 H -0.064526 0.014872 -0.000382 -0.005128 0.559558 -0.005209 12 H 0.015926 -0.001679 0.000100 -0.000340 -0.005209 0.560671 13 H -0.012259 0.007242 -0.000349 0.000089 -0.000319 -0.005313 14 O -0.026867 -0.046739 0.000279 0.000039 -0.000000 0.000165 15 C 0.194722 0.009477 -0.009463 -0.000146 -0.000012 -0.000015 16 C -0.053715 -0.097074 0.008819 -0.000101 -0.000001 0.000052 17 C 0.006958 -0.070957 -0.002739 0.000100 -0.000007 -0.000022 18 C -0.000571 0.007148 -0.000450 0.000026 -0.000001 -0.000002 19 C 0.000179 -0.004288 -0.000018 -0.000000 0.000000 -0.000000 20 C 0.000295 0.001566 -0.000000 0.000000 -0.000000 0.000000 21 C 0.009911 0.016741 -0.000635 -0.000009 0.000000 0.000000 22 H -0.000016 0.000093 -0.000000 0.000000 -0.000000 0.000000 23 H -0.000000 -0.000002 -0.000000 -0.000000 -0.000000 -0.000000 24 H 0.000000 -0.000001 0.000000 -0.000000 0.000000 0.000000 25 H -0.000036 0.000181 -0.000000 -0.000000 -0.000000 0.000000 26 H -0.000183 -0.000163 -0.000101 0.000001 -0.000000 -0.000000 27 O -0.001800 -0.018191 0.000298 0.000001 -0.000000 0.000000 28 H -0.005005 -0.001305 -0.000028 0.000007 0.000000 0.000000 29 H -0.016641 -0.034590 -0.000443 0.000012 -0.000000 0.000000 13 14 15 16 17 18 1 C 0.002666 0.033908 0.069909 -0.366687 0.016754 -0.008284 2 C 0.008245 0.320914 -0.212118 0.183243 -0.090935 -0.005488 3 C -0.116182 -0.090985 0.148439 -0.086050 0.129925 -0.021637 4 C 0.481433 0.007500 -0.223282 0.082534 0.034705 0.002185 5 C -0.062482 0.054954 0.021918 -0.028021 0.021795 0.012550 6 C 0.032345 0.004234 -0.026212 0.007217 -0.004274 -0.001475 7 C -0.012259 -0.026867 0.194722 -0.053715 0.006958 -0.000571 8 C 0.007242 -0.046739 0.009477 -0.097074 -0.070957 0.007148 9 H -0.000349 0.000279 -0.009463 0.008819 -0.002739 -0.000450 10 H 0.000089 0.000039 -0.000146 -0.000101 0.000100 0.000026 11 H -0.000319 -0.000000 -0.000012 -0.000001 -0.000007 -0.000001 12 H -0.005313 0.000165 -0.000015 0.000052 -0.000022 -0.000002 13 H 0.529034 0.008791 -0.002918 0.001654 -0.000503 0.000019 14 O 0.008791 8.200336 0.015404 0.032541 -0.056274 -0.027873 15 C -0.002918 0.015404 6.182021 -0.757623 0.325479 0.252044 16 C 0.001654 0.032541 -0.757623 7.546251 -0.692411 0.189490 17 C -0.000503 -0.056274 0.325479 -0.692411 7.957956 -0.971052 18 C 0.000019 -0.027873 0.252044 0.189490 -0.971052 7.261693 19 C -0.000016 0.006019 -0.052161 -0.632917 0.518012 -0.147107 20 C 0.000003 -0.008145 -0.107396 0.502945 -0.374345 0.496397 21 C -0.000101 0.035560 -0.248246 -0.570447 -0.467286 -0.997862 22 H 0.000000 -0.000062 -0.007002 -0.102777 -0.001772 -0.007785 23 H -0.000000 0.000003 0.002626 0.022967 -0.005994 0.020934 24 H 0.000000 0.000001 0.001733 -0.001938 0.024986 -0.072884 25 H -0.000000 0.000024 -0.001397 0.038600 -0.060895 0.430095 26 H 0.000007 -0.002312 -0.004605 -0.080705 0.442962 -0.079862 27 O 0.000037 -0.004995 0.451874 -0.062851 -0.058182 -0.010383 28 H 0.000033 -0.002742 -0.072738 -0.007162 0.007417 0.002773 29 H 0.000029 0.000044 -0.064996 0.008405 0.001151 -0.004315 19 20 21 22 23 24 1 C -0.015248 -0.071649 -0.040025 0.006362 0.000584 0.000053 2 C 0.001798 0.000859 0.068674 0.000277 0.000017 -0.000195 3 C 0.003494 0.000237 -0.002820 -0.000763 0.000026 -0.000042 4 C 0.002745 -0.000752 -0.014444 -0.000075 -0.000000 -0.000009 5 C 0.000593 0.000157 -0.000651 -0.000011 0.000000 -0.000001 6 C -0.000036 -0.000045 -0.000706 0.000002 0.000000 -0.000000 7 C 0.000179 0.000295 0.009911 -0.000016 -0.000000 0.000000 8 C -0.004288 0.001566 0.016741 0.000093 -0.000002 -0.000001 9 H -0.000018 -0.000000 -0.000635 -0.000000 -0.000000 0.000000 10 H -0.000000 0.000000 -0.000009 0.000000 -0.000000 -0.000000 11 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 12 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 13 H -0.000016 0.000003 -0.000101 0.000000 -0.000000 0.000000 14 O 0.006019 -0.008145 0.035560 -0.000062 0.000003 0.000001 15 C -0.052161 -0.107396 -0.248246 -0.007002 0.002626 0.001733 16 C -0.632917 0.502945 -0.570447 -0.102777 0.022967 -0.001938 17 C 0.518012 -0.374345 -0.467286 -0.001772 -0.005994 0.024986 18 C -0.147107 0.496397 -0.997862 -0.007785 0.020934 -0.072884 19 C 5.435281 0.080887 0.520417 0.029885 -0.078160 0.444338 20 C 0.080887 5.846866 -0.448221 -0.069434 0.442419 -0.077471 21 C 0.520417 -0.448221 7.616542 0.489307 -0.063291 0.022889 22 H 0.029885 -0.069434 0.489307 0.531906 -0.005254 -0.000320 23 H -0.078160 0.442419 -0.063291 -0.005254 0.562485 -0.005191 24 H 0.444338 -0.077471 0.022889 -0.000320 -0.005191 0.561906 25 H -0.082406 0.020271 -0.002939 0.000086 -0.000350 -0.005109 26 H 0.023719 -0.005262 0.027688 -0.000340 0.000104 -0.000403 27 O -0.005900 0.011681 -0.013893 0.010323 0.000137 -0.000001 28 H 0.000066 0.000614 -0.003211 -0.000020 -0.000000 -0.000000 29 H 0.000329 -0.001008 0.007640 -0.000009 -0.000000 -0.000000 25 26 27 28 29 1 C 0.001831 0.000257 0.012447 0.433091 0.413694 2 C -0.000030 -0.005663 -0.073199 -0.002779 -0.072594 3 C -0.000051 -0.001779 -0.024737 -0.013065 0.065800 4 C -0.000089 -0.000618 0.015743 0.010783 0.026093 5 C -0.000033 0.000121 0.002006 -0.001644 0.005865 6 C 0.000011 -0.000105 -0.000320 0.001540 -0.001790 7 C -0.000036 -0.000183 -0.001800 -0.005005 -0.016641 8 C 0.000181 -0.000163 -0.018191 -0.001305 -0.034590 9 H -0.000000 -0.000101 0.000298 -0.000028 -0.000443 10 H -0.000000 0.000001 0.000001 0.000007 0.000012 11 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 12 H 0.000000 -0.000000 0.000000 0.000000 0.000000 13 H -0.000000 0.000007 0.000037 0.000033 0.000029 14 O 0.000024 -0.002312 -0.004995 -0.002742 0.000044 15 C -0.001397 -0.004605 0.451874 -0.072738 -0.064996 16 C 0.038600 -0.080705 -0.062851 -0.007162 0.008405 17 C -0.060895 0.442962 -0.058182 0.007417 0.001151 18 C 0.430095 -0.079862 -0.010383 0.002773 -0.004315 19 C -0.082406 0.023719 -0.005900 0.000066 0.000329 20 C 0.020271 -0.005262 0.011681 0.000614 -0.001008 21 C -0.002939 0.027688 -0.013893 -0.003211 0.007640 22 H 0.000086 -0.000340 0.010323 -0.000020 -0.000009 23 H -0.000350 0.000104 0.000137 -0.000000 -0.000000 24 H -0.005109 -0.000403 -0.000001 -0.000000 -0.000000 25 H 0.562272 -0.005062 0.000034 -0.000001 -0.000009 26 H -0.005062 0.575148 0.000373 0.000315 -0.001082 27 O 0.000034 0.000373 8.227750 0.003558 0.004586 28 H -0.000001 0.000315 0.003558 0.499915 -0.031476 29 H -0.000009 -0.001082 0.004586 -0.031476 0.521465 Mulliken charges: 1 1 C -0.486642 2 C 0.275276 3 C 1.059123 4 C 0.138637 5 C -0.293465 6 C -0.033367 7 C -0.463510 8 C -0.615729 9 H 0.118378 10 H 0.107097 11 H 0.109318 12 H 0.107719 13 H 0.128814 14 O -0.453719 15 C 0.114684 16 C 0.915761 17 C -0.630552 18 C -0.318324 19 C -0.049505 20 C -0.241470 21 C 0.059416 22 H 0.127398 23 H 0.105942 24 H 0.107658 25 H 0.105002 26 H 0.117550 27 O -0.466397 28 H 0.181065 29 H 0.173843 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.131735 2 C 0.275276 3 C 1.059123 4 C 0.267451 5 C -0.185747 6 C 0.075951 7 C -0.356413 8 C -0.497351 14 O -0.453719 15 C 0.114684 16 C 0.915761 17 C -0.513002 18 C -0.213322 19 C 0.058154 20 C -0.135528 21 C 0.186814 27 O -0.466397 Electronic spatial extent (au): = 5239.2769 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5343 Y= -3.8211 Z= -3.7202 Tot= 5.9046 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.6101 YY= -104.3793 ZZ= -99.6815 XY= 6.0475 XZ= -2.7255 YZ= -3.1102 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 18.9469 YY= -11.8223 ZZ= -7.1245 XY= 6.0475 XZ= -2.7255 YZ= -3.1102 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.6759 YYY= -30.8838 ZZZ= -5.1895 XYY= -2.6706 XXY= -42.0948 XXZ= 7.1643 XZZ= 24.0053 YZZ= 4.0498 YYZ= -3.6682 XYZ= -12.0894 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5026.6354 YYYY= -925.3538 ZZZZ= -488.8254 XXXY= -66.9085 XXXZ= -115.8333 YYYX= 93.5923 YYYZ= 4.2468 ZZZX= -14.4293 ZZZY= -17.8977 XXYY= -1111.9040 XXZZ= -1049.5717 YYZZ= -227.0338 XXYZ= -22.5840 YYXZ= 20.2789 ZZXY= -20.1701 N-N= 1.058260656613D+03 E-N=-3.815337511456D+03 KE= 7.264862527089D+02 B after Tr= 0.000952 -0.013553 0.009006 Rot= 0.999997 -0.002008 -0.000811 -0.001224 Ang= -0.29 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,B10,5,A9,4,D8,0 H,5,B11,6,A10,7,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,19,B19,18,A18,17,D17,0 C,16,B20,17,A19,18,D18,0 H,21,B21,16,A20,17,D19,0 H,20,B22,21,A21,16,D20,0 H,19,B23,20,A22,21,D21,0 H,18,B24,19,A23,20,D22,0 H,17,B25,16,A24,21,D23,0 O,15,B26,1,A25,2,D24,0 H,1,B27,2,A26,3,D25,0 H,1,B28,2,A27,3,D26,0 Variables: B1=1.52824668 B2=1.49398819 B3=1.40064083 B4=1.38645197 B5=1.39413149 B6=1.39135467 B7=1.39935121 B8=1.08204063 B9=1.08303567 B10=1.08344649 B11=1.08318957 B12=1.08204955 B13=1.21712926 B14=1.52280264 B15=1.49156242 B16=1.39895719 B17=1.39004229 B18=1.39120549 B19=1.3942778 B20=1.40069344 B21=1.08203933 B22=1.08325471 B23=1.08349148 B24=1.0830697 B25=1.08201345 B26=1.21849788 B27=1.09232707 B28=1.09210014 A1=118.2816821 A2=118.28957809 A3=120.47863928 A4=120.00107444 A5=120.01153359 A6=119.10748385 A7=120.68576229 A8=119.81081291 A9=120.01548715 A10=120.06221994 A11=120.81627469 A12=120.49031339 A13=112.80534326 A14=119.74924518 A15=122.60915825 A16=120.45100038 A17=120.02688709 A18=119.98429145 A19=118.99341425 A20=118.617577 A21=119.960546 A22=120.03173704 A23=120.13788866 A24=120.75366996 A25=119.11506281 A26=108.32510127 A27=109.71217163 D1=-178.6641069 D2=-179.9633539 D3=0.11284872 D4=-0.0054952 D5=-0.10624246 D6=-179.71164476 D7=-179.85166926 D8=179.94151209 D9=-179.96267977 D10=-179.87720897 D11=179.30106661 D12=178.25013848 D13=-80.39457826 D14=0.45365534 D15=-179.98889531 D16=0.08380135 D17=-0.10272216 D18=0.00412778 D19=179.7874982 D20=179.96119451 D21=179.96360045 D22=179.82627225 D23=-179.68654107 D24=100.57487964 D25=-63.24836457 D26=53.39836241 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C15H12O2\BESSELMAN\21-M ar-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=chlorofor m) Geom=Connectivity\\C15H12O2 diketone C1 (chloroform)\\0,1\C,-0.0121 969326,0.0642474638,-0.0188944439\C,-0.0176403015,0.096848061,1.508994 7803\C,1.2927496873,0.0273631527,2.2231730765\C,1.2862617821,0.0285248 528,3.6237983974\C,2.4762052755,-0.0337728283,4.3326019959\C,3.6909640 122,-0.0958106631,3.651342044\C,3.7094389333,-0.0953374802,2.260110120 6\C,2.5169378139,-0.0352789844,1.5481744132\H,2.5519550287,-0.03301248 5,0.466702924\H,4.6520362993,-0.1411427764,1.7287172917\H,4.6210367719 ,-0.1435438792,4.2050048403\H,2.4608968109,-0.0334819459,5.4156833447\ H,0.3361189338,0.079062452,4.139070886\O,-1.0655742853,0.1902115018,2. 1209762002\C,-1.4130404457,0.0990972795,-0.6150075426\C,-2.2215587738, -1.1526922122,-0.6788795332\C,-1.750258457,-2.3798337749,-0.2002556704 \C,-2.5422107945,-3.5192378216,-0.2826417906\C,-3.8123110483,-3.445053 0196,-0.8454869506\C,-4.2918355951,-2.2268700185,-1.3251712033\C,-3.50 26670842,-1.0902629024,-1.2417349205\H,-3.862454117,-0.1373395496,-1.6 068369459\H,-5.281442061,-2.1675093904,-1.7617443564\H,-4.4288136804,- 4.3337246719,-0.909837457\H,-2.1683334508,-4.4636515786,0.0933081603\H ,-0.7671072743,-2.459521184,0.2445103048\O,-1.8466626161,1.1518822634, -1.0490036977\H,0.5144171145,0.9507323768,-0.3794503527\H,0.5477049604 ,-0.8064862065,-0.3667672094\\Version=ES64L-G16RevC.01\State=1-A\HF=-7 29.4937322\RMSD=2.574e-09\RMSF=3.491e-06\Dipole=1.6892598,-1.5871644,0 .1542907\Quadrupole=8.8390174,-6.3319593,-2.5070581,8.4256903,5.696460 6,3.9806054\PG=C01 [X(C15H12O2)]\\@ The archive entry for this job was punched. Democracy is the recurrent suspicion that more than half of the people are right more than half of the time. -- E. B. White Job cpu time: 0 days 4 hours 53 minutes 5.9 seconds. Elapsed time: 0 days 4 hours 54 minutes 7.3 seconds. File lengths (MBytes): RWF= 285 Int= 0 D2E= 0 Chk= 24 Scr= 1 Normal termination of Gaussian 16 at Thu Mar 21 14:59:57 2024. 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-1704971/123059/Gau-1405282.chk" --------------------------------- C15H12O2 diketone C1 (chloroform) --------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0121969326,0.0642474638,-0.0188944439 C,0,-0.0176403015,0.096848061,1.5089947803 C,0,1.2927496873,0.0273631527,2.2231730765 C,0,1.2862617821,0.0285248528,3.6237983974 C,0,2.4762052755,-0.0337728283,4.3326019959 C,0,3.6909640122,-0.0958106631,3.651342044 C,0,3.7094389333,-0.0953374802,2.2601101206 C,0,2.5169378139,-0.0352789844,1.5481744132 H,0,2.5519550287,-0.033012485,0.466702924 H,0,4.6520362993,-0.1411427764,1.7287172917 H,0,4.6210367719,-0.1435438792,4.2050048403 H,0,2.4608968109,-0.0334819459,5.4156833447 H,0,0.3361189338,0.079062452,4.139070886 O,0,-1.0655742853,0.1902115018,2.1209762002 C,0,-1.4130404457,0.0990972795,-0.6150075426 C,0,-2.2215587738,-1.1526922122,-0.6788795332 C,0,-1.750258457,-2.3798337749,-0.2002556704 C,0,-2.5422107945,-3.5192378216,-0.2826417906 C,0,-3.8123110483,-3.4450530196,-0.8454869506 C,0,-4.2918355951,-2.2268700185,-1.3251712033 C,0,-3.5026670842,-1.0902629024,-1.2417349205 H,0,-3.862454117,-0.1373395496,-1.6068369459 H,0,-5.281442061,-2.1675093904,-1.7617443564 H,0,-4.4288136804,-4.3337246719,-0.909837457 H,0,-2.1683334508,-4.4636515786,0.0933081603 H,0,-0.7671072743,-2.459521184,0.2445103048 O,0,-1.8466626161,1.1518822634,-1.0490036977 H,0,0.5144171145,0.9507323768,-0.3794503527 H,0,0.5477049604,-0.8064862065,-0.3667672094 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5282 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.5228 calculate D2E/DX2 analytically ! ! R3 R(1,28) 1.0923 calculate D2E/DX2 analytically ! ! R4 R(1,29) 1.0921 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.494 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.2171 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4006 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.3994 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3865 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.082 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3941 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0832 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3914 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.0834 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3902 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.083 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.082 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4916 calculate D2E/DX2 analytically ! ! R19 R(15,27) 1.2185 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.399 calculate D2E/DX2 analytically ! ! R21 R(16,21) 1.4007 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.39 calculate D2E/DX2 analytically ! ! R23 R(17,26) 1.082 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.3912 calculate D2E/DX2 analytically ! ! R25 R(18,25) 1.0831 calculate D2E/DX2 analytically ! ! R26 R(19,20) 1.3943 calculate D2E/DX2 analytically ! ! R27 R(19,24) 1.0835 calculate D2E/DX2 analytically ! ! R28 R(20,21) 1.3862 calculate D2E/DX2 analytically ! ! R29 R(20,23) 1.0833 calculate D2E/DX2 analytically ! ! R30 R(21,22) 1.082 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 112.8053 calculate D2E/DX2 analytically ! ! A2 A(2,1,28) 108.3251 calculate D2E/DX2 analytically ! ! A3 A(2,1,29) 109.7122 calculate D2E/DX2 analytically ! ! A4 A(15,1,28) 107.1999 calculate D2E/DX2 analytically ! ! A5 A(15,1,29) 111.4185 calculate D2E/DX2 analytically ! ! A6 A(28,1,29) 107.1424 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.2817 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 120.4903 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 121.2242 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 118.2896 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 122.6028 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 119.1075 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.4786 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 118.7051 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 120.8163 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.0011 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 119.9367 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 120.0622 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.0115 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 120.0155 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 119.973 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 120.0468 calculate D2E/DX2 analytically ! ! A23 A(6,7,10) 120.1424 calculate D2E/DX2 analytically ! ! A24 A(8,7,10) 119.8108 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 120.3543 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 120.6858 calculate D2E/DX2 analytically ! ! A27 A(7,8,9) 118.9593 calculate D2E/DX2 analytically ! ! A28 A(1,15,16) 119.7492 calculate D2E/DX2 analytically ! ! A29 A(1,15,27) 119.1151 calculate D2E/DX2 analytically ! ! A30 A(16,15,27) 121.1284 calculate D2E/DX2 analytically ! ! A31 A(15,16,17) 122.6092 calculate D2E/DX2 analytically ! ! A32 A(15,16,21) 118.3974 calculate D2E/DX2 analytically ! ! A33 A(17,16,21) 118.9934 calculate D2E/DX2 analytically ! ! A34 A(16,17,18) 120.451 calculate D2E/DX2 analytically ! ! A35 A(16,17,26) 120.7537 calculate D2E/DX2 analytically ! ! A36 A(18,17,26) 118.7946 calculate D2E/DX2 analytically ! ! A37 A(17,18,19) 120.0269 calculate D2E/DX2 analytically ! ! A38 A(17,18,25) 119.8352 calculate D2E/DX2 analytically ! ! A39 A(19,18,25) 120.1379 calculate D2E/DX2 analytically ! ! A40 A(18,19,20) 119.9843 calculate D2E/DX2 analytically ! ! A41 A(18,19,24) 119.9839 calculate D2E/DX2 analytically ! ! A42 A(20,19,24) 120.0317 calculate D2E/DX2 analytically ! ! A43 A(19,20,21) 119.9916 calculate D2E/DX2 analytically ! ! A44 A(19,20,23) 120.0478 calculate D2E/DX2 analytically ! ! A45 A(21,20,23) 119.9605 calculate D2E/DX2 analytically ! ! A46 A(16,21,20) 120.5527 calculate D2E/DX2 analytically ! ! A47 A(16,21,22) 118.6176 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 120.8296 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) 178.2501 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,14) -2.4488 calculate D2E/DX2 analytically ! ! D3 D(28,1,2,3) -63.2484 calculate D2E/DX2 analytically ! ! D4 D(28,1,2,14) 116.0527 calculate D2E/DX2 analytically ! ! D5 D(29,1,2,3) 53.3984 calculate D2E/DX2 analytically ! ! D6 D(29,1,2,14) -127.3006 calculate D2E/DX2 analytically ! ! D7 D(2,1,15,16) -80.3946 calculate D2E/DX2 analytically ! ! D8 D(2,1,15,27) 100.5749 calculate D2E/DX2 analytically ! ! D9 D(28,1,15,16) 160.449 calculate D2E/DX2 analytically ! ! D10 D(28,1,15,27) -18.5815 calculate D2E/DX2 analytically ! ! D11 D(29,1,15,16) 43.5216 calculate D2E/DX2 analytically ! ! D12 D(29,1,15,27) -135.5089 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -178.6641 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,8) 1.4841 calculate D2E/DX2 analytically ! ! D15 D(14,2,3,4) 2.0402 calculate D2E/DX2 analytically ! ! D16 D(14,2,3,8) -177.8116 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -179.9634 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,13) 0.0269 calculate D2E/DX2 analytically ! ! D19 D(8,3,4,5) -0.1062 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,13) 179.884 calculate D2E/DX2 analytically ! ! D21 D(2,3,8,7) 179.8435 calculate D2E/DX2 analytically ! ! D22 D(2,3,8,9) 0.139 calculate D2E/DX2 analytically ! ! D23 D(4,3,8,7) -0.0071 calculate D2E/DX2 analytically ! ! D24 D(4,3,8,9) -179.7116 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) 0.1128 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,12) -179.9299 calculate D2E/DX2 analytically ! ! D27 D(13,4,5,6) -179.8772 calculate D2E/DX2 analytically ! ! D28 D(13,4,5,12) 0.08 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,7) -0.0055 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,11) 179.9415 calculate D2E/DX2 analytically ! ! D31 D(12,5,6,7) -179.9627 calculate D2E/DX2 analytically ! ! D32 D(12,5,6,11) -0.0157 calculate D2E/DX2 analytically ! ! D33 D(5,6,7,8) -0.1074 calculate D2E/DX2 analytically ! ! D34 D(5,6,7,10) 179.8576 calculate D2E/DX2 analytically ! ! D35 D(11,6,7,8) 179.9455 calculate D2E/DX2 analytically ! ! D36 D(11,6,7,10) -0.0894 calculate D2E/DX2 analytically ! ! D37 D(6,7,8,3) 0.1135 calculate D2E/DX2 analytically ! ! D38 D(6,7,8,9) 179.8231 calculate D2E/DX2 analytically ! ! D39 D(10,7,8,3) -179.8517 calculate D2E/DX2 analytically ! ! D40 D(10,7,8,9) -0.1421 calculate D2E/DX2 analytically ! ! D41 D(1,15,16,17) 0.4537 calculate D2E/DX2 analytically ! ! D42 D(1,15,16,21) -179.5394 calculate D2E/DX2 analytically ! ! D43 D(27,15,16,17) 179.4642 calculate D2E/DX2 analytically ! ! D44 D(27,15,16,21) -0.5288 calculate D2E/DX2 analytically ! ! D45 D(15,16,17,18) -179.9889 calculate D2E/DX2 analytically ! ! D46 D(15,16,17,26) 0.3204 calculate D2E/DX2 analytically ! ! D47 D(21,16,17,18) 0.0041 calculate D2E/DX2 analytically ! ! D48 D(21,16,17,26) -179.6865 calculate D2E/DX2 analytically ! ! D49 D(15,16,21,20) 179.9195 calculate D2E/DX2 analytically ! ! D50 D(15,16,21,22) -0.2192 calculate D2E/DX2 analytically ! ! D51 D(17,16,21,20) -0.0738 calculate D2E/DX2 analytically ! ! D52 D(17,16,21,22) 179.7875 calculate D2E/DX2 analytically ! ! D53 D(16,17,18,19) 0.0838 calculate D2E/DX2 analytically ! ! D54 D(16,17,18,25) -179.8454 calculate D2E/DX2 analytically ! ! D55 D(26,17,18,19) 179.7805 calculate D2E/DX2 analytically ! ! D56 D(26,17,18,25) -0.1487 calculate D2E/DX2 analytically ! ! D57 D(17,18,19,20) -0.1027 calculate D2E/DX2 analytically ! ! D58 D(17,18,19,24) 179.9671 calculate D2E/DX2 analytically ! ! D59 D(25,18,19,20) 179.8263 calculate D2E/DX2 analytically ! ! D60 D(25,18,19,24) -0.1039 calculate D2E/DX2 analytically ! ! D61 D(18,19,20,21) 0.0334 calculate D2E/DX2 analytically ! ! D62 D(18,19,20,23) -179.8724 calculate D2E/DX2 analytically ! ! D63 D(24,19,20,21) 179.9636 calculate D2E/DX2 analytically ! ! D64 D(24,19,20,23) 0.0578 calculate D2E/DX2 analytically ! ! D65 D(19,20,21,16) 0.0553 calculate D2E/DX2 analytically ! ! D66 D(19,20,21,22) -179.8029 calculate D2E/DX2 analytically ! ! D67 D(23,20,21,16) 179.9612 calculate D2E/DX2 analytically ! ! D68 D(23,20,21,22) 0.103 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 -0.012197 0.064247 -0.018894 2 6 0 -0.017640 0.096848 1.508995 3 6 0 1.292750 0.027363 2.223173 4 6 0 1.286262 0.028525 3.623798 5 6 0 2.476205 -0.033773 4.332602 6 6 0 3.690964 -0.095811 3.651342 7 6 0 3.709439 -0.095337 2.260110 8 6 0 2.516938 -0.035279 1.548174 9 1 0 2.551955 -0.033012 0.466703 10 1 0 4.652036 -0.141143 1.728717 11 1 0 4.621037 -0.143544 4.205005 12 1 0 2.460897 -0.033482 5.415683 13 1 0 0.336119 0.079062 4.139071 14 8 0 -1.065574 0.190212 2.120976 15 6 0 -1.413040 0.099097 -0.615008 16 6 0 -2.221559 -1.152692 -0.678880 17 6 0 -1.750258 -2.379834 -0.200256 18 6 0 -2.542211 -3.519238 -0.282642 19 6 0 -3.812311 -3.445053 -0.845487 20 6 0 -4.291836 -2.226870 -1.325171 21 6 0 -3.502667 -1.090263 -1.241735 22 1 0 -3.862454 -0.137340 -1.606837 23 1 0 -5.281442 -2.167509 -1.761744 24 1 0 -4.428814 -4.333725 -0.909837 25 1 0 -2.168333 -4.463652 0.093308 26 1 0 -0.767107 -2.459521 0.244510 27 8 0 -1.846663 1.151882 -1.049004 28 1 0 0.514417 0.950732 -0.379450 29 1 0 0.547705 -0.806486 -0.366767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528247 0.000000 3 C 2.594439 1.493988 0.000000 4 C 3.867361 2.485402 1.400641 0.000000 5 C 5.013709 3.769494 2.419503 1.386452 0.000000 6 C 5.216288 4.287250 2.793970 2.408072 1.394131 7 C 4.366910 3.806866 2.420084 2.783303 2.412442 8 C 2.976933 2.538322 1.399351 2.413887 2.784726 9 H 2.611540 2.775978 2.162043 3.401914 3.866641 10 H 4.985118 4.680897 3.399660 3.866336 3.394994 11 H 6.273066 5.370622 3.877417 3.389415 2.151426 12 H 5.971631 4.628428 3.400058 2.143470 1.083190 13 H 4.172555 2.653820 2.142074 1.082050 2.151780 14 O 2.388413 1.217129 2.366148 2.795666 4.181586 15 C 1.522803 2.541364 3.921953 5.025802 6.294659 16 C 2.607260 3.347447 4.707951 5.675660 6.959592 17 C 3.004544 3.472385 4.574659 5.444634 6.626749 18 C 4.394531 4.760199 5.793480 6.519517 7.657248 19 C 5.238255 5.699840 6.894635 7.618117 8.831471 20 C 5.027016 5.630356 6.989986 7.790653 9.089909 21 C 3.874483 4.595776 6.020855 6.918016 8.242349 22 H 4.169734 4.954376 6.424347 7.341412 8.687132 23 H 5.981907 6.597928 7.994813 8.772763 10.093314 24 H 6.296224 6.703669 7.846727 8.499715 9.677399 25 H 5.016312 5.237156 6.056784 6.676694 7.692020 26 H 2.647391 2.948838 3.787177 4.671861 5.754635 27 O 2.368404 3.316893 4.672001 5.736918 7.003902 28 H 1.092327 2.139726 2.869157 4.179977 5.198202 29 H 1.092100 2.157339 2.821026 4.143347 5.138119 6 7 8 9 10 6 C 0.000000 7 C 1.391355 0.000000 8 C 2.409422 1.390150 0.000000 9 H 3.382782 2.135407 1.082041 0.000000 10 H 2.149930 1.083036 2.145332 2.452491 0.000000 11 H 1.083446 2.148476 3.390826 4.274134 2.476483 12 H 2.151709 3.394161 3.867915 4.949818 4.290268 13 H 3.394620 3.865255 3.388479 4.290545 4.948276 14 O 5.004846 4.785567 3.635016 3.984089 5.740621 15 C 6.655118 5.877406 4.488000 4.112024 6.506606 16 C 7.404441 6.703163 5.353665 5.035124 7.352963 17 C 7.046877 6.409416 5.173288 4.945851 7.051387 18 C 8.127026 7.567814 6.409746 6.218184 8.198432 19 C 9.366858 8.800116 7.577306 7.339465 9.443915 20 C 9.645319 9.023196 7.708345 7.406841 9.678292 21 C 8.756681 8.078816 6.718052 6.379262 8.730613 22 H 9.203494 8.502271 7.117665 6.742039 9.144533 23 H 10.681644 10.065046 8.735943 8.419273 10.722102 24 H 10.232061 9.707917 8.530060 8.313971 10.344155 25 H 8.128284 7.637107 6.609000 6.484683 8.238695 26 H 6.088352 5.448988 4.285025 4.117461 6.078229 27 O 7.369891 6.586050 5.214949 4.800956 7.184757 28 H 5.237651 4.274308 2.949245 2.415635 4.770373 29 H 5.150761 4.171664 2.853005 2.304333 4.656101 11 12 13 14 15 11 H 0.000000 12 H 2.478722 0.000000 13 H 4.291203 2.481348 0.000000 14 O 6.065650 4.831266 2.459635 0.000000 15 C 7.726673 7.168975 5.065691 2.759464 0.000000 16 C 8.467102 7.766706 5.592100 3.313440 1.491562 17 C 8.062302 7.401214 5.406376 3.530162 2.535909 18 C 9.102000 8.345807 6.386242 4.660241 3.804976 19 C 10.369609 9.497063 7.380696 5.436875 4.286096 20 C 10.694035 9.790274 7.522847 5.303487 3.768543 21 C 9.826384 9.000117 6.712427 4.345902 2.484734 22 H 10.283344 9.450468 7.119712 4.671875 2.653159 23 H 11.737019 10.770949 8.451254 6.197411 4.627855 24 H 11.207989 10.294290 8.226102 6.400251 5.369518 25 H 9.036865 8.329697 6.578505 5.194801 4.678766 26 H 7.076819 6.560999 4.777983 3.260566 2.775343 27 O 8.432904 7.858265 5.729886 3.403481 1.218498 28 H 6.251319 6.192014 4.605283 3.053997 2.120345 29 H 6.158947 6.139591 4.596906 3.128089 2.173989 16 17 18 19 20 16 C 0.000000 17 C 1.398957 0.000000 18 C 2.420818 1.390042 0.000000 19 C 2.795205 2.408958 1.391205 0.000000 20 C 2.420247 2.783603 2.412109 1.394278 0.000000 21 C 1.400693 2.412179 2.782491 2.407889 1.386227 22 H 2.141164 3.386535 3.864424 3.394575 2.151707 23 H 3.400785 3.866857 3.393862 2.151741 1.083255 24 H 3.878696 3.390554 2.148496 1.083491 2.151767 25 H 3.400229 2.145522 1.083070 2.149777 3.394781 26 H 2.162378 1.082013 2.133514 3.381218 3.865454 27 O 2.364023 3.633550 4.784398 5.003699 4.179845 28 H 3.464046 4.031568 5.415993 6.185523 5.838802 29 H 2.808219 2.789943 4.112624 5.118686 5.133925 21 22 23 24 25 21 C 0.000000 22 H 1.082039 0.000000 23 H 2.143574 2.481756 0.000000 24 H 3.389388 4.291412 2.478953 0.000000 25 H 3.865558 4.947476 4.290097 2.476480 0.000000 26 H 3.401041 4.289660 4.948691 4.272382 2.450068 27 O 2.794049 2.456967 4.829500 6.064549 5.739562 28 H 4.587610 4.674118 6.725039 7.255503 6.061040 29 H 4.153506 4.629798 6.146324 6.123894 4.578580 26 27 28 29 26 H 0.000000 27 O 3.985079 0.000000 28 H 3.696141 2.462409 0.000000 29 H 2.198844 3.167594 1.757580 0.000000 Stoichiometry C15H12O2 Framework group C1[X(C15H12O2)] Deg. of freedom 81 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 0.064221 1.099471 -0.626983 2 6 0 0.899560 0.458705 0.480792 3 6 0 2.310266 0.075808 0.172085 4 6 0 3.067073 -0.537391 1.178576 5 6 0 4.381102 -0.910807 0.941644 6 6 0 4.959013 -0.674480 -0.304860 7 6 0 4.217279 -0.063998 -1.311344 8 6 0 2.898909 0.308794 -1.075873 9 1 0 2.339248 0.784944 -1.870149 10 1 0 4.664837 0.122691 -2.279747 11 1 0 5.986143 -0.965332 -0.489965 12 1 0 4.957989 -1.385473 1.725987 13 1 0 2.606032 -0.712715 2.141662 14 8 0 0.424987 0.279993 1.587249 15 6 0 -1.363509 1.399961 -0.190839 16 6 0 -2.378930 0.307481 -0.178021 17 6 0 -2.075854 -1.007837 -0.545667 18 6 0 -3.057808 -1.991291 -0.517332 19 6 0 -4.352939 -1.670764 -0.123187 20 6 0 -4.665547 -0.362986 0.245600 21 6 0 -3.685990 0.617509 0.218740 22 1 0 -3.912846 1.635990 0.505169 23 1 0 -5.673163 -0.112708 0.554650 24 1 0 -5.117925 -2.437768 -0.101868 25 1 0 -2.811558 -3.006961 -0.801615 26 1 0 -1.074405 -1.279940 -0.851957 27 8 0 -1.659503 2.538809 0.125628 28 1 0 0.526137 2.051360 -0.898496 29 1 0 0.084573 0.466440 -1.516668 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1604781 0.2197350 0.2061557 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 565 symmetry adapted cartesian basis functions of A symmetry. There are 531 symmetry adapted basis functions of A symmetry. 531 basis functions, 810 primitive gaussians, 565 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1058.2606566128 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 29. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 531 RedAO= T EigKep= 1.19D-06 NBF= 531 NBsUse= 530 1.00D-06 EigRej= 3.81D-07 NBFU= 530 Initial guess from the checkpoint file: "/scratch/webmo-1704971/123059/Gau-1405282.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= 16412763. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2247. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2166 1267. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2247. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 1915 1772. Error on total polarization charges = 0.01579 SCF Done: E(RB3LYP) = -729.493732163 A.U. after 1 cycles NFock= 1 Conv=0.39D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 530 NBasis= 531 NAE= 59 NBE= 59 NFC= 0 NFV= 0 NROrb= 530 NOA= 59 NOB= 59 NVA= 471 NVB= 471 **** Warning!!: The largest alpha MO coefficient is 0.17437510D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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= 4.7113, EpsInf= 2.0906) 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 3.09D-14 1.11D-09 XBig12= 2.69D+02 7.14D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 3.09D-14 1.11D-09 XBig12= 5.13D+01 9.46D-01. 87 vectors produced by pass 2 Test12= 3.09D-14 1.11D-09 XBig12= 5.77D-01 7.18D-02. 87 vectors produced by pass 3 Test12= 3.09D-14 1.11D-09 XBig12= 2.47D-03 4.24D-03. 87 vectors produced by pass 4 Test12= 3.09D-14 1.11D-09 XBig12= 7.32D-06 2.81D-04. 84 vectors produced by pass 5 Test12= 3.09D-14 1.11D-09 XBig12= 1.34D-08 9.94D-06. 37 vectors produced by pass 6 Test12= 3.09D-14 1.11D-09 XBig12= 1.80D-11 2.67D-07. 3 vectors produced by pass 7 Test12= 3.09D-14 1.11D-09 XBig12= 2.46D-14 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 4.82D-15 Solved reduced A of dimension 559 with 90 vectors. Isotropic polarizability for W= 0.000000 224.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.12887 -19.12432 -10.28269 -10.27600 -10.19906 Alpha occ. eigenvalues -- -10.19639 -10.19516 -10.19491 -10.19348 -10.19338 Alpha occ. eigenvalues -- -10.19094 -10.19059 -10.18985 -10.18870 -10.18747 Alpha occ. eigenvalues -- -10.18691 -10.18579 -1.06589 -1.05584 -0.87924 Alpha occ. eigenvalues -- -0.87589 -0.80188 -0.77989 -0.76775 -0.76474 Alpha occ. eigenvalues -- -0.75412 -0.66118 -0.63958 -0.62514 -0.61912 Alpha occ. eigenvalues -- -0.58040 -0.55981 -0.53372 -0.52321 -0.49148 Alpha occ. eigenvalues -- -0.48622 -0.48203 -0.47252 -0.46468 -0.45597 Alpha occ. eigenvalues -- -0.44669 -0.44125 -0.44055 -0.43311 -0.42685 Alpha occ. eigenvalues -- -0.40403 -0.39487 -0.37758 -0.37624 -0.37278 Alpha occ. eigenvalues -- -0.36912 -0.36071 -0.35836 -0.28075 -0.27764 Alpha occ. eigenvalues -- -0.27494 -0.27296 -0.27092 -0.26755 Alpha virt. eigenvalues -- -0.07898 -0.07580 -0.02996 -0.02681 -0.00426 Alpha virt. eigenvalues -- 0.00774 0.01501 0.01615 0.01908 0.02369 Alpha virt. eigenvalues -- 0.02532 0.03586 0.03815 0.04172 0.04414 Alpha virt. eigenvalues -- 0.05216 0.05613 0.05976 0.06747 0.06772 Alpha virt. eigenvalues -- 0.07614 0.07850 0.08350 0.08968 0.09368 Alpha virt. eigenvalues -- 0.10225 0.10706 0.11118 0.11730 0.12238 Alpha virt. eigenvalues -- 0.12730 0.13084 0.13310 0.13392 0.13759 Alpha virt. eigenvalues -- 0.14108 0.14692 0.14824 0.14914 0.15334 Alpha virt. eigenvalues -- 0.15883 0.16111 0.16140 0.16936 0.17398 Alpha virt. eigenvalues -- 0.17749 0.18421 0.18632 0.18820 0.18956 Alpha virt. eigenvalues -- 0.19419 0.19567 0.19817 0.20051 0.20283 Alpha virt. eigenvalues -- 0.20804 0.21187 0.21340 0.21656 0.21826 Alpha virt. eigenvalues -- 0.22550 0.22663 0.23049 0.23257 0.23423 Alpha virt. eigenvalues -- 0.24163 0.24824 0.25061 0.25755 0.25787 Alpha virt. eigenvalues -- 0.26293 0.26641 0.26945 0.27250 0.27559 Alpha virt. eigenvalues -- 0.28146 0.28318 0.29391 0.29438 0.30141 Alpha virt. eigenvalues -- 0.30560 0.31006 0.31275 0.31943 0.32186 Alpha virt. eigenvalues -- 0.32835 0.33348 0.33720 0.34219 0.34488 Alpha virt. eigenvalues -- 0.34742 0.36315 0.36405 0.38743 0.39743 Alpha virt. eigenvalues -- 0.40799 0.41863 0.42318 0.44140 0.45504 Alpha virt. eigenvalues -- 0.46232 0.46739 0.47081 0.47818 0.48185 Alpha virt. eigenvalues -- 0.48654 0.49575 0.49975 0.50467 0.50668 Alpha virt. eigenvalues -- 0.51215 0.51671 0.51928 0.52641 0.52961 Alpha virt. eigenvalues -- 0.53181 0.54037 0.54262 0.55055 0.55294 Alpha virt. eigenvalues -- 0.56242 0.57610 0.57825 0.58725 0.59680 Alpha virt. eigenvalues -- 0.60846 0.61195 0.61361 0.61876 0.62379 Alpha virt. eigenvalues -- 0.62665 0.63158 0.63528 0.63813 0.63907 Alpha virt. eigenvalues -- 0.64425 0.64838 0.64938 0.65960 0.66137 Alpha virt. eigenvalues -- 0.67404 0.68489 0.68767 0.69890 0.70170 Alpha virt. eigenvalues -- 0.70523 0.70898 0.71453 0.71713 0.72867 Alpha virt. eigenvalues -- 0.73143 0.73895 0.74850 0.75165 0.76331 Alpha virt. eigenvalues -- 0.76665 0.77197 0.77566 0.78318 0.78969 Alpha virt. eigenvalues -- 0.79515 0.79805 0.80262 0.80599 0.80883 Alpha virt. eigenvalues -- 0.81424 0.82512 0.82697 0.82938 0.83059 Alpha virt. eigenvalues -- 0.83498 0.83645 0.84684 0.85441 0.86435 Alpha virt. eigenvalues -- 0.87958 0.88184 0.89012 0.89642 0.91354 Alpha virt. eigenvalues -- 0.93701 0.96322 0.98587 0.99171 0.99654 Alpha virt. eigenvalues -- 1.00297 1.00737 1.02135 1.03814 1.03930 Alpha virt. eigenvalues -- 1.06054 1.06285 1.09046 1.09622 1.10785 Alpha virt. eigenvalues -- 1.11541 1.13122 1.13827 1.14682 1.15902 Alpha virt. eigenvalues -- 1.16545 1.17639 1.18275 1.18675 1.19167 Alpha virt. eigenvalues -- 1.20295 1.21239 1.21916 1.22568 1.22754 Alpha virt. eigenvalues -- 1.23606 1.25019 1.26281 1.27939 1.29505 Alpha virt. eigenvalues -- 1.29957 1.30362 1.31375 1.31865 1.32244 Alpha virt. eigenvalues -- 1.32876 1.33176 1.33634 1.34199 1.34418 Alpha virt. eigenvalues -- 1.34762 1.35872 1.36813 1.38326 1.38464 Alpha virt. eigenvalues -- 1.39878 1.40813 1.45371 1.47844 1.48008 Alpha virt. eigenvalues -- 1.48882 1.50149 1.51049 1.51364 1.53716 Alpha virt. eigenvalues -- 1.55204 1.55952 1.57114 1.57796 1.59724 Alpha virt. eigenvalues -- 1.60765 1.61335 1.62787 1.63579 1.63898 Alpha virt. eigenvalues -- 1.65306 1.66749 1.68378 1.69838 1.71795 Alpha virt. eigenvalues -- 1.73121 1.74638 1.75637 1.77237 1.77761 Alpha virt. eigenvalues -- 1.78545 1.80677 1.82573 1.84785 1.85567 Alpha virt. eigenvalues -- 1.91961 1.92170 1.94608 1.95540 1.97147 Alpha virt. eigenvalues -- 1.98447 2.00459 2.02072 2.04417 2.06833 Alpha virt. eigenvalues -- 2.09470 2.13868 2.16593 2.19137 2.22331 Alpha virt. eigenvalues -- 2.22708 2.23157 2.30075 2.32520 2.33055 Alpha virt. eigenvalues -- 2.33413 2.34258 2.34894 2.39952 2.41926 Alpha virt. eigenvalues -- 2.47036 2.50492 2.55169 2.58440 2.60114 Alpha virt. eigenvalues -- 2.60958 2.63967 2.64179 2.64527 2.65383 Alpha virt. eigenvalues -- 2.66208 2.66404 2.66614 2.66949 2.73424 Alpha virt. eigenvalues -- 2.73881 2.74906 2.75020 2.76435 2.76715 Alpha virt. eigenvalues -- 2.76815 2.78808 2.78853 2.81429 2.82683 Alpha virt. eigenvalues -- 2.83029 2.83187 2.83671 2.84313 2.86876 Alpha virt. eigenvalues -- 2.88582 2.90411 2.91779 2.95035 2.96983 Alpha virt. eigenvalues -- 2.97697 2.99500 3.00104 3.01604 3.07557 Alpha virt. eigenvalues -- 3.08295 3.09047 3.10235 3.10983 3.11214 Alpha virt. eigenvalues -- 3.11317 3.12285 3.13877 3.14669 3.16281 Alpha virt. eigenvalues -- 3.16532 3.19418 3.20325 3.22454 3.26602 Alpha virt. eigenvalues -- 3.27881 3.28363 3.28544 3.28860 3.29349 Alpha virt. eigenvalues -- 3.30242 3.30635 3.31045 3.31363 3.34105 Alpha virt. eigenvalues -- 3.34279 3.34905 3.36802 3.38532 3.39098 Alpha virt. eigenvalues -- 3.39965 3.41371 3.42363 3.42773 3.45583 Alpha virt. eigenvalues -- 3.46201 3.46467 3.47978 3.48327 3.49287 Alpha virt. eigenvalues -- 3.52186 3.52785 3.53722 3.54840 3.56395 Alpha virt. eigenvalues -- 3.56745 3.57186 3.57874 3.59097 3.59489 Alpha virt. eigenvalues -- 3.59778 3.60880 3.61453 3.62481 3.63467 Alpha virt. eigenvalues -- 3.63867 3.65102 3.65798 3.67286 3.68998 Alpha virt. eigenvalues -- 3.69659 3.71898 3.73355 3.74129 3.74857 Alpha virt. eigenvalues -- 3.75491 3.76039 3.76299 3.76850 3.79384 Alpha virt. eigenvalues -- 3.80930 3.83051 3.84311 3.86529 3.86948 Alpha virt. eigenvalues -- 3.89570 3.90469 3.91323 3.91771 3.92423 Alpha virt. eigenvalues -- 3.93946 3.94133 3.94983 3.97217 3.97861 Alpha virt. eigenvalues -- 4.06111 4.07140 4.09524 4.09645 4.11389 Alpha virt. eigenvalues -- 4.12927 4.16277 4.19978 4.27807 4.35642 Alpha virt. eigenvalues -- 4.41394 4.53064 4.53492 4.57544 4.59676 Alpha virt. eigenvalues -- 4.65093 4.67374 4.81791 4.82292 4.89997 Alpha virt. eigenvalues -- 4.94180 5.08340 5.12215 5.28973 5.29204 Alpha virt. eigenvalues -- 5.41752 5.43665 6.05126 6.08160 6.81728 Alpha virt. eigenvalues -- 6.82434 6.87293 6.88559 7.05381 7.06176 Alpha virt. eigenvalues -- 7.24212 7.25546 7.28096 7.30748 23.65863 Alpha virt. eigenvalues -- 23.68599 23.92541 23.95581 23.99070 24.00093 Alpha virt. eigenvalues -- 24.01071 24.05878 24.08908 24.11190 24.12577 Alpha virt. eigenvalues -- 24.13853 24.16308 24.18564 24.23814 50.04221 Alpha virt. eigenvalues -- 50.06249 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.180595 -1.085943 0.355980 -0.388827 -0.212716 0.044222 2 C -1.085943 9.083668 -3.441416 1.164795 -0.184484 0.024222 3 C 0.355980 -3.441416 9.849702 -1.310046 0.064486 -0.679785 4 C -0.388827 1.164795 -1.310046 8.042835 -0.510318 0.187478 5 C -0.212716 -0.184484 0.064486 -0.510318 6.492147 0.298231 6 C 0.044222 0.024222 -0.679785 0.187478 0.298231 5.374260 7 C -0.363255 -0.105586 0.561705 -0.950123 0.514451 0.050241 8 C 0.472341 0.134112 -0.404119 -0.784955 -0.574548 0.411782 9 H -0.008651 0.016494 -0.099954 0.022442 -0.002817 0.025067 10 H 0.003073 -0.004844 0.040848 -0.003567 0.018831 -0.085729 11 H 0.000015 -0.000223 -0.002544 0.023507 -0.074613 0.445694 12 H 0.000147 0.002903 0.016208 -0.056309 0.437699 -0.072701 13 H 0.002666 0.008245 -0.116182 0.481433 -0.062482 0.032345 14 O 0.033908 0.320914 -0.090985 0.007500 0.054954 0.004234 15 C 0.069909 -0.212118 0.148439 -0.223282 0.021918 -0.026212 16 C -0.366687 0.183243 -0.086050 0.082534 -0.028021 0.007217 17 C 0.016754 -0.090934 0.129925 0.034705 0.021795 -0.004274 18 C -0.008284 -0.005488 -0.021637 0.002185 0.012550 -0.001475 19 C -0.015248 0.001798 0.003494 0.002745 0.000593 -0.000036 20 C -0.071649 0.000859 0.000237 -0.000752 0.000157 -0.000045 21 C -0.040025 0.068674 -0.002820 -0.014444 -0.000651 -0.000706 22 H 0.006362 0.000277 -0.000763 -0.000075 -0.000011 0.000002 23 H 0.000584 0.000017 0.000026 -0.000000 0.000000 0.000000 24 H 0.000053 -0.000195 -0.000042 -0.000009 -0.000001 -0.000000 25 H 0.001831 -0.000030 -0.000051 -0.000089 -0.000033 0.000011 26 H 0.000257 -0.005663 -0.001779 -0.000618 0.000121 -0.000105 27 O 0.012447 -0.073199 -0.024737 0.015743 0.002006 -0.000320 28 H 0.433091 -0.002779 -0.013065 0.010783 -0.001644 0.001540 29 H 0.413694 -0.072594 0.065800 0.026093 0.005865 -0.001790 7 8 9 10 11 12 1 C -0.363255 0.472341 -0.008651 0.003073 0.000015 0.000147 2 C -0.105586 0.134112 0.016494 -0.004844 -0.000223 0.002903 3 C 0.561705 -0.404119 -0.099954 0.040848 -0.002544 0.016208 4 C -0.950123 -0.784955 0.022442 -0.003567 0.023507 -0.056309 5 C 0.514451 -0.574548 -0.002817 0.018831 -0.074613 0.437699 6 C 0.050241 0.411782 0.025067 -0.085729 0.445694 -0.072701 7 C 7.485585 -1.085491 -0.097153 0.406765 -0.064526 0.015926 8 C -1.085491 8.215007 0.481781 -0.032512 0.014872 -0.001679 9 H -0.097153 0.481781 0.554512 -0.004987 -0.000382 0.000100 10 H 0.406765 -0.032512 -0.004987 0.560476 -0.005128 -0.000340 11 H -0.064526 0.014872 -0.000382 -0.005128 0.559558 -0.005209 12 H 0.015926 -0.001679 0.000100 -0.000340 -0.005209 0.560671 13 H -0.012259 0.007242 -0.000349 0.000089 -0.000319 -0.005313 14 O -0.026867 -0.046739 0.000279 0.000039 -0.000000 0.000165 15 C 0.194722 0.009477 -0.009463 -0.000146 -0.000012 -0.000015 16 C -0.053715 -0.097074 0.008819 -0.000101 -0.000001 0.000052 17 C 0.006958 -0.070957 -0.002739 0.000100 -0.000007 -0.000022 18 C -0.000571 0.007148 -0.000450 0.000026 -0.000001 -0.000002 19 C 0.000179 -0.004288 -0.000018 -0.000000 0.000000 -0.000000 20 C 0.000295 0.001566 -0.000000 0.000000 -0.000000 0.000000 21 C 0.009911 0.016741 -0.000635 -0.000009 0.000000 0.000000 22 H -0.000016 0.000093 -0.000000 0.000000 -0.000000 0.000000 23 H -0.000000 -0.000002 -0.000000 -0.000000 -0.000000 -0.000000 24 H 0.000000 -0.000001 0.000000 -0.000000 0.000000 0.000000 25 H -0.000036 0.000181 -0.000000 -0.000000 -0.000000 0.000000 26 H -0.000183 -0.000163 -0.000101 0.000001 -0.000000 -0.000000 27 O -0.001800 -0.018191 0.000298 0.000001 -0.000000 0.000000 28 H -0.005005 -0.001305 -0.000028 0.000007 0.000000 0.000000 29 H -0.016641 -0.034590 -0.000443 0.000012 -0.000000 0.000000 13 14 15 16 17 18 1 C 0.002666 0.033908 0.069909 -0.366687 0.016754 -0.008284 2 C 0.008245 0.320914 -0.212118 0.183243 -0.090934 -0.005488 3 C -0.116182 -0.090985 0.148439 -0.086050 0.129925 -0.021637 4 C 0.481433 0.007500 -0.223282 0.082534 0.034705 0.002185 5 C -0.062482 0.054954 0.021918 -0.028021 0.021795 0.012550 6 C 0.032345 0.004234 -0.026212 0.007217 -0.004274 -0.001475 7 C -0.012259 -0.026867 0.194722 -0.053715 0.006958 -0.000571 8 C 0.007242 -0.046739 0.009477 -0.097074 -0.070957 0.007148 9 H -0.000349 0.000279 -0.009463 0.008819 -0.002739 -0.000450 10 H 0.000089 0.000039 -0.000146 -0.000101 0.000100 0.000026 11 H -0.000319 -0.000000 -0.000012 -0.000001 -0.000007 -0.000001 12 H -0.005313 0.000165 -0.000015 0.000052 -0.000022 -0.000002 13 H 0.529035 0.008791 -0.002918 0.001654 -0.000503 0.000019 14 O 0.008791 8.200336 0.015404 0.032541 -0.056274 -0.027873 15 C -0.002918 0.015404 6.182021 -0.757623 0.325479 0.252044 16 C 0.001654 0.032541 -0.757623 7.546251 -0.692411 0.189490 17 C -0.000503 -0.056274 0.325479 -0.692411 7.957956 -0.971052 18 C 0.000019 -0.027873 0.252044 0.189490 -0.971052 7.261693 19 C -0.000016 0.006019 -0.052161 -0.632917 0.518012 -0.147107 20 C 0.000003 -0.008145 -0.107396 0.502945 -0.374344 0.496397 21 C -0.000101 0.035560 -0.248246 -0.570447 -0.467286 -0.997862 22 H 0.000000 -0.000062 -0.007002 -0.102777 -0.001772 -0.007785 23 H -0.000000 0.000003 0.002626 0.022967 -0.005994 0.020934 24 H 0.000000 0.000001 0.001733 -0.001938 0.024986 -0.072884 25 H -0.000000 0.000024 -0.001397 0.038600 -0.060895 0.430095 26 H 0.000007 -0.002312 -0.004605 -0.080705 0.442962 -0.079862 27 O 0.000037 -0.004995 0.451874 -0.062851 -0.058182 -0.010383 28 H 0.000033 -0.002742 -0.072738 -0.007162 0.007417 0.002773 29 H 0.000029 0.000044 -0.064996 0.008405 0.001151 -0.004315 19 20 21 22 23 24 1 C -0.015248 -0.071649 -0.040025 0.006362 0.000584 0.000053 2 C 0.001798 0.000859 0.068674 0.000277 0.000017 -0.000195 3 C 0.003494 0.000237 -0.002820 -0.000763 0.000026 -0.000042 4 C 0.002745 -0.000752 -0.014444 -0.000075 -0.000000 -0.000009 5 C 0.000593 0.000157 -0.000651 -0.000011 0.000000 -0.000001 6 C -0.000036 -0.000045 -0.000706 0.000002 0.000000 -0.000000 7 C 0.000179 0.000295 0.009911 -0.000016 -0.000000 0.000000 8 C -0.004288 0.001566 0.016741 0.000093 -0.000002 -0.000001 9 H -0.000018 -0.000000 -0.000635 -0.000000 -0.000000 0.000000 10 H -0.000000 0.000000 -0.000009 0.000000 -0.000000 -0.000000 11 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 12 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 13 H -0.000016 0.000003 -0.000101 0.000000 -0.000000 0.000000 14 O 0.006019 -0.008145 0.035560 -0.000062 0.000003 0.000001 15 C -0.052161 -0.107396 -0.248246 -0.007002 0.002626 0.001733 16 C -0.632917 0.502945 -0.570447 -0.102777 0.022967 -0.001938 17 C 0.518012 -0.374344 -0.467286 -0.001772 -0.005994 0.024986 18 C -0.147107 0.496397 -0.997862 -0.007785 0.020934 -0.072884 19 C 5.435281 0.080887 0.520417 0.029885 -0.078160 0.444338 20 C 0.080887 5.846866 -0.448221 -0.069434 0.442419 -0.077471 21 C 0.520417 -0.448221 7.616543 0.489307 -0.063291 0.022889 22 H 0.029885 -0.069434 0.489307 0.531906 -0.005254 -0.000320 23 H -0.078160 0.442419 -0.063291 -0.005254 0.562485 -0.005191 24 H 0.444338 -0.077471 0.022889 -0.000320 -0.005191 0.561906 25 H -0.082406 0.020271 -0.002939 0.000086 -0.000350 -0.005109 26 H 0.023719 -0.005262 0.027688 -0.000340 0.000104 -0.000403 27 O -0.005900 0.011681 -0.013893 0.010323 0.000137 -0.000001 28 H 0.000066 0.000614 -0.003211 -0.000020 -0.000000 -0.000000 29 H 0.000329 -0.001008 0.007640 -0.000009 -0.000000 -0.000000 25 26 27 28 29 1 C 0.001831 0.000257 0.012447 0.433091 0.413694 2 C -0.000030 -0.005663 -0.073199 -0.002779 -0.072594 3 C -0.000051 -0.001779 -0.024737 -0.013065 0.065800 4 C -0.000089 -0.000618 0.015743 0.010783 0.026093 5 C -0.000033 0.000121 0.002006 -0.001644 0.005865 6 C 0.000011 -0.000105 -0.000320 0.001540 -0.001790 7 C -0.000036 -0.000183 -0.001800 -0.005005 -0.016641 8 C 0.000181 -0.000163 -0.018191 -0.001305 -0.034590 9 H -0.000000 -0.000101 0.000298 -0.000028 -0.000443 10 H -0.000000 0.000001 0.000001 0.000007 0.000012 11 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 12 H 0.000000 -0.000000 0.000000 0.000000 0.000000 13 H -0.000000 0.000007 0.000037 0.000033 0.000029 14 O 0.000024 -0.002312 -0.004995 -0.002742 0.000044 15 C -0.001397 -0.004605 0.451874 -0.072738 -0.064996 16 C 0.038600 -0.080705 -0.062851 -0.007162 0.008405 17 C -0.060895 0.442962 -0.058182 0.007417 0.001151 18 C 0.430095 -0.079862 -0.010383 0.002773 -0.004315 19 C -0.082406 0.023719 -0.005900 0.000066 0.000329 20 C 0.020271 -0.005262 0.011681 0.000614 -0.001008 21 C -0.002939 0.027688 -0.013893 -0.003211 0.007640 22 H 0.000086 -0.000340 0.010323 -0.000020 -0.000009 23 H -0.000350 0.000104 0.000137 -0.000000 -0.000000 24 H -0.005109 -0.000403 -0.000001 -0.000000 -0.000000 25 H 0.562272 -0.005062 0.000034 -0.000001 -0.000009 26 H -0.005062 0.575148 0.000373 0.000315 -0.001082 27 O 0.000034 0.000373 8.227751 0.003558 0.004586 28 H -0.000001 0.000315 0.003558 0.499915 -0.031477 29 H -0.000009 -0.001082 0.004586 -0.031477 0.521465 Mulliken charges: 1 1 C -0.486642 2 C 0.275276 3 C 1.059123 4 C 0.138637 5 C -0.293465 6 C -0.033367 7 C -0.463510 8 C -0.615729 9 H 0.118378 10 H 0.107097 11 H 0.109318 12 H 0.107719 13 H 0.128814 14 O -0.453719 15 C 0.114685 16 C 0.915761 17 C -0.630552 18 C -0.318324 19 C -0.049505 20 C -0.241470 21 C 0.059416 22 H 0.127398 23 H 0.105942 24 H 0.107658 25 H 0.105002 26 H 0.117550 27 O -0.466397 28 H 0.181065 29 H 0.173843 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.131735 2 C 0.275276 3 C 1.059123 4 C 0.267451 5 C -0.185747 6 C 0.075951 7 C -0.356413 8 C -0.497351 14 O -0.453719 15 C 0.114685 16 C 0.915761 17 C -0.513002 18 C -0.213322 19 C 0.058154 20 C -0.135528 21 C 0.186814 27 O -0.466397 APT charges: 1 1 C -0.317059 2 C 1.313335 3 C -0.390836 4 C 0.004346 5 C -0.097412 6 C 0.035296 7 C -0.108026 8 C 0.024044 9 H 0.065517 10 H 0.042030 11 H 0.045527 12 H 0.039736 13 H 0.092109 14 O -0.940374 15 C 1.360773 16 C -0.397050 17 C 0.036388 18 C -0.110903 19 C 0.034542 20 C -0.098548 21 C 0.026458 22 H 0.089213 23 H 0.039643 24 H 0.044160 25 H 0.042894 26 H 0.050025 27 O -0.980230 28 H 0.024944 29 H 0.029457 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.262658 2 C 1.313335 3 C -0.390836 4 C 0.096455 5 C -0.057676 6 C 0.080823 7 C -0.065996 8 C 0.089561 14 O -0.940374 15 C 1.360773 16 C -0.397050 17 C 0.086414 18 C -0.068010 19 C 0.078702 20 C -0.058905 21 C 0.115671 27 O -0.980230 Electronic spatial extent (au): = 5239.2769 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5343 Y= -3.8211 Z= -3.7202 Tot= 5.9046 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.6102 YY= -104.3793 ZZ= -99.6816 XY= 6.0475 XZ= -2.7255 YZ= -3.1102 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 18.9469 YY= -11.8223 ZZ= -7.1245 XY= 6.0475 XZ= -2.7255 YZ= -3.1102 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.6758 YYY= -30.8838 ZZZ= -5.1895 XYY= -2.6706 XXY= -42.0948 XXZ= 7.1643 XZZ= 24.0052 YZZ= 4.0498 YYZ= -3.6682 XYZ= -12.0894 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5026.6360 YYYY= -925.3539 ZZZZ= -488.8254 XXXY= -66.9085 XXXZ= -115.8332 YYYX= 93.5924 YYYZ= 4.2468 ZZZX= -14.4293 ZZZY= -17.8977 XXYY= -1111.9040 XXZZ= -1049.5717 YYZZ= -227.0338 XXYZ= -22.5840 YYXZ= 20.2789 ZZXY= -20.1701 N-N= 1.058260656613D+03 E-N=-3.815337509610D+03 KE= 7.264862532933D+02 Exact polarizability: 289.932 -5.827 205.587 -22.992 -2.864 178.957 Approx polarizability: 334.736 -10.289 277.309 -35.635 -2.585 248.458 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.1658 -0.0009 -0.0006 -0.0006 4.3939 10.1749 Low frequencies --- 15.8751 32.4470 34.1880 Diagonal vibrational polarizability: 86.0908864 117.7078939 59.2763880 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 -- 15.5210 32.4032 34.1022 Red. masses -- 5.8009 4.5566 3.6997 Frc consts -- 0.0008 0.0028 0.0025 IR Inten -- 1.0203 1.7096 0.0290 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.17 0.04 0.01 -0.00 -0.08 -0.00 -0.01 0.02 2 6 -0.01 0.14 0.04 -0.03 -0.02 -0.06 0.00 -0.02 0.01 3 6 -0.05 0.03 0.01 -0.02 -0.01 -0.01 0.01 -0.00 -0.00 4 6 -0.09 -0.06 -0.01 -0.09 -0.14 -0.04 -0.02 -0.12 -0.06 5 6 -0.13 -0.17 -0.04 -0.08 -0.13 0.01 -0.02 -0.12 -0.08 6 6 -0.12 -0.20 -0.04 0.01 0.03 0.08 0.00 0.02 -0.04 7 6 -0.08 -0.10 -0.02 0.09 0.16 0.11 0.03 0.14 0.02 8 6 -0.05 0.01 0.01 0.07 0.14 0.06 0.03 0.13 0.03 9 1 -0.01 0.08 0.03 0.13 0.25 0.08 0.05 0.22 0.07 10 1 -0.08 -0.12 -0.02 0.16 0.28 0.16 0.05 0.25 0.05 11 1 -0.15 -0.28 -0.06 0.02 0.04 0.12 0.01 0.03 -0.05 12 1 -0.16 -0.25 -0.06 -0.14 -0.24 -0.01 -0.04 -0.21 -0.12 13 1 -0.09 -0.04 -0.01 -0.16 -0.26 -0.09 -0.04 -0.22 -0.09 14 8 0.01 0.22 0.06 -0.07 -0.06 -0.09 0.01 -0.04 0.01 15 6 -0.03 0.09 0.01 0.00 0.01 -0.10 -0.00 -0.00 0.01 16 6 0.05 0.02 0.00 0.01 0.01 -0.03 -0.01 0.00 0.02 17 6 0.14 0.05 -0.01 -0.02 0.02 -0.10 0.04 -0.04 0.20 18 6 0.20 -0.02 -0.01 -0.01 0.01 -0.01 0.04 -0.04 0.21 19 6 0.18 -0.11 -0.01 0.03 -0.01 0.14 -0.01 0.00 0.02 20 6 0.09 -0.13 -0.01 0.06 -0.02 0.21 -0.05 0.05 -0.17 21 6 0.02 -0.07 -0.00 0.05 -0.01 0.12 -0.05 0.05 -0.17 22 1 -0.05 -0.08 0.00 0.08 -0.02 0.17 -0.09 0.08 -0.31 23 1 0.07 -0.20 -0.01 0.10 -0.04 0.34 -0.09 0.08 -0.32 24 1 0.23 -0.16 -0.02 0.04 -0.01 0.22 -0.01 0.00 0.02 25 1 0.27 -0.00 -0.02 -0.04 0.02 -0.07 0.08 -0.07 0.37 26 1 0.15 0.12 -0.01 -0.05 0.03 -0.22 0.08 -0.07 0.35 27 8 -0.11 0.07 -0.01 -0.00 0.03 -0.17 -0.00 0.01 -0.02 28 1 -0.02 0.20 0.11 0.02 -0.00 -0.06 -0.00 -0.01 0.01 29 1 0.04 0.22 0.00 0.02 0.00 -0.08 -0.01 -0.02 0.02 4 5 6 A A A Frequencies -- 59.1440 106.2611 145.9281 Red. masses -- 6.5802 7.4155 5.1190 Frc consts -- 0.0136 0.0493 0.0642 IR Inten -- 4.9784 1.4494 0.4562 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.14 -0.05 -0.05 0.04 -0.20 0.01 0.02 -0.00 2 6 0.08 0.14 0.04 -0.02 0.05 -0.22 0.03 0.07 0.02 3 6 0.06 0.07 0.02 -0.02 0.02 -0.14 0.10 0.27 0.09 4 6 0.02 -0.05 -0.02 -0.13 0.04 -0.05 0.08 0.22 0.07 5 6 -0.01 -0.12 -0.05 -0.11 0.01 0.10 -0.01 -0.04 -0.01 6 6 0.02 -0.05 -0.02 0.01 -0.02 0.15 -0.07 -0.25 -0.08 7 6 0.06 0.08 0.02 0.12 -0.05 0.06 -0.00 -0.07 -0.02 8 6 0.08 0.13 0.04 0.10 -0.02 -0.09 0.09 0.21 0.07 9 1 0.11 0.22 0.08 0.17 -0.04 -0.15 0.12 0.29 0.09 10 1 0.08 0.13 0.04 0.22 -0.08 0.10 -0.04 -0.18 -0.06 11 1 -0.00 -0.11 -0.04 0.03 -0.04 0.26 -0.16 -0.52 -0.17 12 1 -0.04 -0.23 -0.08 -0.20 0.02 0.17 -0.05 -0.13 -0.04 13 1 0.00 -0.09 -0.03 -0.23 0.07 -0.09 0.10 0.29 0.09 14 8 0.16 0.38 0.12 -0.05 0.07 -0.23 -0.06 -0.19 -0.06 15 6 0.01 -0.12 -0.00 0.01 -0.01 0.05 -0.00 -0.02 -0.02 16 6 -0.04 -0.09 -0.01 -0.01 0.01 -0.03 -0.01 -0.02 -0.06 17 6 -0.11 -0.09 -0.06 0.01 0.00 0.02 -0.03 -0.03 -0.04 18 6 -0.17 -0.04 -0.09 0.04 -0.02 0.09 -0.04 -0.02 0.02 19 6 -0.14 0.02 -0.06 0.03 -0.03 0.07 -0.02 -0.01 0.06 20 6 -0.07 0.02 0.01 -0.00 -0.01 -0.01 -0.01 0.01 0.01 21 6 -0.01 -0.04 0.03 -0.02 0.00 -0.05 -0.01 -0.00 -0.05 22 1 0.05 -0.03 0.07 -0.03 0.01 -0.08 0.01 0.01 -0.07 23 1 -0.05 0.06 0.03 -0.01 -0.01 -0.04 -0.00 0.02 0.03 24 1 -0.19 0.06 -0.08 0.05 -0.04 0.12 -0.02 -0.01 0.12 25 1 -0.23 -0.04 -0.13 0.06 -0.03 0.15 -0.05 -0.03 0.05 26 1 -0.13 -0.13 -0.09 0.02 0.00 0.03 -0.04 -0.04 -0.06 27 8 0.05 -0.12 0.04 0.11 -0.08 0.41 -0.01 -0.04 0.02 28 1 -0.08 -0.17 -0.26 -0.09 0.05 -0.23 -0.03 0.02 -0.05 29 1 -0.01 -0.32 0.08 -0.12 0.03 -0.20 0.05 -0.03 0.04 7 8 9 A A A Frequencies -- 152.3075 181.2696 231.2113 Red. masses -- 5.1812 5.6065 3.8827 Frc consts -- 0.0708 0.1085 0.1223 IR Inten -- 0.5688 1.8129 14.8960 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 -0.02 0.02 -0.15 -0.13 0.09 0.21 0.04 2 6 0.03 0.03 -0.09 -0.07 -0.01 -0.00 0.01 0.05 -0.00 3 6 0.04 0.05 -0.08 -0.08 0.04 0.08 -0.02 -0.02 -0.00 4 6 -0.02 0.05 -0.04 -0.06 0.04 0.05 -0.03 -0.02 -0.00 5 6 -0.02 -0.01 0.04 -0.08 0.03 -0.03 -0.02 0.01 -0.00 6 6 0.04 -0.07 0.06 -0.14 0.03 -0.06 -0.02 0.04 0.00 7 6 0.11 -0.05 0.02 -0.17 0.06 -0.02 -0.03 0.00 -0.01 8 6 0.11 0.01 -0.06 -0.14 0.07 0.05 -0.03 -0.02 -0.01 9 1 0.16 0.02 -0.09 -0.18 0.08 0.09 -0.04 -0.03 -0.01 10 1 0.17 -0.09 0.04 -0.21 0.07 -0.04 -0.03 0.01 -0.01 11 1 0.04 -0.12 0.11 -0.16 0.00 -0.11 -0.00 0.07 0.01 12 1 -0.08 -0.02 0.08 -0.04 0.01 -0.07 -0.01 0.02 -0.00 13 1 -0.08 0.08 -0.06 -0.02 0.03 0.07 -0.03 -0.03 -0.01 14 8 0.04 -0.04 -0.10 -0.18 0.03 -0.04 -0.04 0.01 -0.02 15 6 -0.04 0.01 0.08 0.12 -0.06 -0.02 0.04 -0.04 -0.01 16 6 0.02 -0.05 0.27 0.13 -0.05 0.11 0.14 -0.13 -0.04 17 6 0.02 -0.03 0.22 0.11 -0.05 0.11 0.03 -0.17 -0.02 18 6 -0.03 0.01 -0.04 0.06 -0.00 -0.02 -0.10 -0.06 0.03 19 6 -0.08 0.03 -0.22 0.04 0.06 -0.13 -0.07 0.09 0.03 20 6 -0.05 -0.02 -0.03 0.09 0.05 -0.02 0.07 0.12 -0.00 21 6 0.00 -0.06 0.22 0.15 -0.01 0.11 0.18 -0.00 -0.03 22 1 0.00 -0.07 0.28 0.19 -0.01 0.15 0.31 0.03 -0.06 23 1 -0.07 -0.01 -0.12 0.09 0.08 -0.07 0.10 0.25 0.00 24 1 -0.13 0.08 -0.48 -0.02 0.12 -0.28 -0.15 0.16 0.05 25 1 -0.04 0.04 -0.14 0.02 -0.00 -0.05 -0.22 -0.10 0.05 26 1 0.05 -0.03 0.30 0.11 -0.09 0.17 -0.00 -0.27 -0.04 27 8 -0.12 0.05 -0.13 0.22 -0.04 -0.00 -0.15 -0.10 0.03 28 1 -0.08 0.08 -0.02 0.06 -0.22 -0.30 0.03 0.31 0.30 29 1 -0.08 0.10 -0.05 -0.04 -0.32 -0.00 0.20 0.39 -0.09 10 11 12 A A A Frequencies -- 301.9005 377.0106 410.1997 Red. masses -- 6.2968 4.8107 2.8281 Frc consts -- 0.3381 0.4029 0.2804 IR Inten -- 8.0303 0.8309 0.0126 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.11 0.12 0.17 0.18 0.04 0.00 0.01 0.00 2 6 0.02 -0.04 0.06 0.06 0.05 0.00 -0.02 -0.06 -0.02 3 6 -0.06 0.08 -0.17 0.00 0.02 -0.01 -0.02 -0.05 -0.02 4 6 -0.21 0.11 -0.10 -0.05 -0.01 0.00 0.07 0.20 0.07 5 6 -0.23 0.06 0.06 -0.05 0.01 0.01 -0.05 -0.14 -0.05 6 6 -0.15 0.02 0.10 -0.06 0.04 0.02 -0.02 -0.05 -0.02 7 6 -0.02 0.01 -0.00 -0.05 -0.00 -0.02 0.06 0.19 0.07 8 6 -0.03 0.07 -0.16 -0.03 0.01 -0.02 -0.05 -0.14 -0.05 9 1 0.03 0.06 -0.22 -0.04 0.01 -0.01 -0.12 -0.33 -0.12 10 1 0.11 -0.05 0.04 -0.03 -0.03 -0.02 0.14 0.42 0.15 11 1 -0.14 -0.02 0.20 -0.04 0.07 0.04 -0.04 -0.10 -0.04 12 1 -0.31 0.06 0.12 -0.04 0.01 0.01 -0.10 -0.30 -0.11 13 1 -0.36 0.18 -0.16 -0.09 -0.02 -0.02 0.16 0.46 0.16 14 8 0.30 -0.15 0.16 0.03 -0.01 -0.02 0.01 0.02 0.00 15 6 0.02 -0.04 0.02 0.12 0.04 -0.02 0.00 -0.00 -0.01 16 6 0.05 -0.02 -0.03 -0.02 0.01 0.02 -0.00 0.00 -0.00 17 6 0.04 -0.03 -0.04 -0.11 -0.03 0.02 -0.01 0.01 -0.05 18 6 0.02 0.00 -0.02 -0.11 -0.07 0.02 0.01 -0.01 0.05 19 6 0.04 0.04 0.02 -0.13 -0.14 -0.00 -0.00 0.00 -0.00 20 6 0.06 0.05 -0.00 -0.09 -0.13 -0.02 -0.01 0.01 -0.05 21 6 0.07 0.02 -0.04 -0.07 -0.10 0.01 0.01 -0.01 0.05 22 1 0.11 0.04 -0.06 -0.16 -0.12 0.03 0.02 -0.03 0.12 23 1 0.07 0.07 0.01 -0.08 -0.09 -0.02 -0.03 0.02 -0.11 24 1 0.03 0.05 0.06 -0.13 -0.15 -0.01 -0.00 -0.00 -0.01 25 1 -0.02 -0.01 -0.02 -0.04 -0.05 0.02 0.03 -0.02 0.11 26 1 0.03 -0.05 -0.05 -0.12 -0.06 -0.00 -0.03 0.03 -0.12 27 8 0.04 -0.01 -0.04 0.30 0.09 -0.05 0.01 -0.00 -0.00 28 1 0.03 -0.16 0.03 0.10 0.31 0.37 0.02 0.03 0.13 29 1 -0.02 -0.19 0.19 0.35 0.41 -0.12 0.02 0.11 -0.07 13 14 15 A A A Frequencies -- 411.3105 423.3300 436.4847 Red. masses -- 2.8380 3.0155 3.7772 Frc consts -- 0.2829 0.3184 0.4240 IR Inten -- 0.1629 0.5661 0.8232 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.01 -0.02 0.04 2 6 -0.00 -0.00 0.01 0.04 0.17 0.07 0.01 -0.00 -0.02 3 6 -0.00 0.00 0.00 0.06 0.19 0.06 0.00 -0.00 -0.01 4 6 -0.02 -0.05 -0.02 -0.00 -0.02 -0.02 -0.01 0.00 -0.01 5 6 0.02 0.05 0.02 -0.04 -0.15 -0.06 -0.00 0.01 -0.00 6 6 0.00 -0.00 0.00 0.08 0.16 0.06 -0.00 -0.00 -0.00 7 6 -0.02 -0.05 -0.02 -0.00 -0.05 -0.02 0.01 -0.00 -0.01 8 6 0.02 0.05 0.02 -0.03 -0.13 -0.05 0.01 0.01 -0.01 9 1 0.04 0.12 0.04 -0.10 -0.37 -0.14 0.01 0.01 -0.01 10 1 -0.04 -0.10 -0.04 -0.03 -0.14 -0.05 0.01 -0.00 -0.00 11 1 0.00 -0.00 -0.00 0.15 0.36 0.13 -0.00 -0.01 0.00 12 1 0.04 0.10 0.04 -0.13 -0.36 -0.13 -0.00 0.01 0.00 13 1 -0.04 -0.11 -0.04 -0.03 -0.11 -0.05 -0.01 0.00 -0.01 14 8 0.01 -0.01 0.01 -0.05 -0.07 -0.00 -0.06 0.03 -0.04 15 6 -0.01 0.00 -0.03 0.00 0.03 0.00 0.05 -0.03 0.19 16 6 -0.01 0.01 -0.02 0.01 -0.00 -0.01 0.08 -0.07 0.27 17 6 -0.04 0.04 -0.17 -0.01 -0.01 -0.02 -0.02 0.01 -0.11 18 6 0.05 -0.04 0.19 -0.01 -0.01 0.02 -0.03 0.02 -0.11 19 6 0.00 0.01 -0.02 -0.01 -0.01 -0.00 0.05 -0.05 0.22 20 6 -0.04 0.04 -0.17 0.00 -0.00 -0.01 -0.03 0.03 -0.15 21 6 0.05 -0.04 0.20 0.02 -0.02 0.01 0.00 0.01 -0.06 22 1 0.11 -0.10 0.45 0.02 -0.02 0.03 -0.04 0.05 -0.26 23 1 -0.09 0.08 -0.38 0.00 0.01 -0.02 -0.09 0.10 -0.40 24 1 -0.00 0.01 -0.04 -0.02 -0.00 -0.00 0.11 -0.10 0.46 25 1 0.11 -0.09 0.41 -0.00 -0.02 0.04 -0.08 0.06 -0.30 26 1 -0.10 0.10 -0.42 -0.02 -0.03 -0.03 -0.09 0.05 -0.36 27 8 -0.01 -0.00 0.00 -0.01 0.03 0.01 0.01 0.03 -0.07 28 1 0.00 -0.01 -0.01 -0.04 -0.09 -0.36 -0.04 -0.03 -0.05 29 1 0.01 -0.02 0.00 -0.06 -0.30 0.22 -0.13 -0.04 0.05 16 17 18 A A A Frequencies -- 456.9713 476.6795 578.4957 Red. masses -- 6.9972 3.7097 2.8199 Frc consts -- 0.8609 0.4966 0.5560 IR Inten -- 0.5318 0.0690 52.4545 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 -0.16 -0.07 0.01 -0.06 0.15 0.04 0.02 2 6 0.21 0.03 -0.17 0.02 0.00 -0.05 0.10 0.18 0.09 3 6 0.11 -0.01 0.13 -0.01 -0.09 0.01 -0.03 -0.13 -0.06 4 6 0.01 -0.08 0.20 0.03 -0.02 0.06 -0.03 -0.03 -0.02 5 6 -0.03 -0.06 0.07 0.03 0.02 0.03 -0.00 0.06 0.02 6 6 -0.17 0.11 0.02 -0.04 -0.04 -0.02 -0.06 -0.08 -0.02 7 6 -0.19 0.03 0.00 -0.03 0.04 0.03 0.03 0.07 -0.00 8 6 -0.13 -0.01 0.10 -0.02 0.00 0.05 -0.01 -0.04 -0.05 9 1 -0.31 -0.05 0.21 -0.05 0.05 0.10 0.05 0.11 -0.00 10 1 -0.23 -0.00 -0.02 -0.03 0.11 0.04 0.13 0.26 0.08 11 1 -0.16 0.18 -0.05 -0.06 -0.07 -0.07 -0.05 -0.08 -0.00 12 1 0.10 -0.12 -0.06 0.09 0.08 0.02 0.07 0.27 0.09 13 1 -0.02 -0.12 0.17 0.06 0.03 0.08 0.00 0.17 0.03 14 8 0.30 -0.07 -0.17 0.10 -0.03 -0.03 -0.07 -0.05 -0.01 15 6 -0.00 -0.08 -0.02 -0.00 0.22 0.04 0.08 -0.02 -0.01 16 6 -0.05 0.02 0.07 0.10 -0.00 -0.04 -0.00 0.04 0.00 17 6 -0.00 0.08 0.01 -0.02 -0.09 -0.02 -0.03 0.06 0.02 18 6 0.04 0.06 -0.02 -0.09 -0.06 0.01 -0.00 0.03 0.01 19 6 0.05 0.02 0.03 -0.10 -0.06 0.00 -0.01 -0.03 -0.00 20 6 -0.04 0.02 -0.01 0.04 -0.04 -0.01 -0.02 -0.02 -0.00 21 6 -0.08 0.05 0.02 0.10 -0.09 -0.05 -0.03 0.01 0.01 22 1 -0.10 0.06 -0.02 0.09 -0.09 -0.03 -0.08 -0.01 0.03 23 1 -0.07 -0.04 -0.07 0.08 0.07 0.02 -0.02 -0.04 0.01 24 1 0.09 -0.02 0.05 -0.13 -0.02 0.01 0.01 -0.05 -0.01 25 1 0.06 0.08 -0.07 -0.09 -0.07 0.03 0.06 0.05 0.01 26 1 0.01 0.17 -0.02 -0.06 -0.24 -0.02 -0.03 0.06 0.03 27 8 -0.10 -0.12 -0.01 -0.04 0.22 0.06 -0.07 -0.08 -0.00 28 1 -0.10 0.12 -0.14 0.08 -0.19 -0.51 0.07 -0.08 -0.50 29 1 0.03 0.11 -0.21 -0.40 -0.32 0.16 0.14 -0.43 0.34 19 20 21 A A A Frequencies -- 596.3722 623.8879 632.5516 Red. masses -- 5.7199 4.8420 6.4329 Frc consts -- 1.1986 1.1104 1.5165 IR Inten -- 33.4098 40.0802 2.2354 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.13 0.23 -0.20 0.10 0.09 0.02 -0.01 -0.00 2 6 0.14 -0.10 -0.09 0.01 0.22 -0.03 0.02 -0.02 0.00 3 6 0.13 -0.00 -0.01 -0.06 -0.05 -0.01 0.00 0.05 -0.13 4 6 -0.01 -0.01 0.08 0.02 -0.04 -0.03 0.20 0.01 -0.23 5 6 -0.04 -0.02 0.05 0.07 0.02 0.02 0.24 -0.15 0.18 6 6 -0.11 0.06 0.02 0.03 -0.07 -0.02 -0.00 -0.04 0.14 7 6 -0.00 0.01 -0.10 -0.02 0.03 0.08 -0.22 -0.01 0.24 8 6 0.03 0.04 -0.08 -0.06 -0.05 0.03 -0.22 0.14 -0.17 9 1 -0.09 -0.00 -0.02 -0.01 0.06 0.07 -0.09 0.12 -0.27 10 1 0.07 -0.10 -0.09 -0.00 0.21 0.13 -0.06 -0.09 0.30 11 1 -0.12 0.04 0.05 0.03 -0.01 -0.07 -0.03 0.10 -0.23 12 1 0.02 -0.09 -0.04 0.10 0.18 0.09 0.12 -0.15 0.27 13 1 -0.13 -0.02 0.02 0.11 0.07 0.03 0.05 0.08 -0.28 14 8 -0.11 0.11 -0.15 0.04 -0.05 -0.07 -0.03 0.02 -0.02 15 6 0.07 -0.04 0.33 -0.11 -0.11 0.13 0.02 -0.00 0.01 16 6 -0.03 0.04 -0.16 -0.12 -0.08 -0.04 0.04 -0.01 -0.02 17 6 -0.02 0.01 -0.07 -0.00 -0.11 -0.06 0.08 0.02 -0.02 18 6 0.01 -0.02 0.09 0.06 -0.15 -0.02 0.00 0.11 0.03 19 6 -0.03 0.02 -0.11 0.10 0.09 -0.05 -0.04 0.02 0.01 20 6 0.03 -0.02 0.07 0.04 0.07 0.03 -0.10 -0.01 0.02 21 6 0.00 0.00 -0.06 -0.03 0.10 0.00 -0.00 -0.09 -0.02 22 1 0.06 -0.05 0.20 0.10 0.12 0.07 0.03 -0.09 -0.02 23 1 0.11 -0.07 0.37 0.03 -0.08 0.12 -0.08 0.04 0.05 24 1 -0.03 0.01 -0.06 0.04 0.16 0.01 0.05 -0.07 -0.02 25 1 0.09 -0.08 0.38 -0.02 -0.21 0.12 -0.02 0.10 0.05 26 1 0.03 -0.05 0.14 0.05 0.00 0.04 0.07 -0.04 -0.01 27 8 -0.05 0.04 -0.07 0.17 0.03 -0.08 -0.01 -0.01 -0.00 28 1 0.05 -0.15 0.15 -0.53 0.21 -0.10 0.03 -0.02 -0.01 29 1 -0.26 -0.02 0.15 -0.15 0.01 0.15 -0.01 -0.01 -0.00 22 23 24 A A A Frequencies -- 633.1979 699.2277 701.3570 Red. masses -- 6.2830 2.2508 1.7636 Frc consts -- 1.4842 0.6484 0.5111 IR Inten -- 6.3538 35.1171 54.4721 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 -0.02 -0.00 -0.00 0.01 0.00 0.00 0.00 2 6 -0.00 -0.07 0.00 0.02 -0.00 0.02 -0.00 0.00 -0.00 3 6 0.02 0.03 -0.03 0.04 -0.01 -0.01 -0.03 -0.09 -0.03 4 6 0.06 0.02 -0.06 0.01 -0.02 0.03 0.02 0.07 0.02 5 6 0.06 -0.05 0.05 0.01 -0.01 0.04 -0.04 -0.13 -0.05 6 6 -0.01 0.01 0.05 -0.05 0.01 0.01 0.02 0.06 0.02 7 6 -0.06 -0.01 0.05 0.01 0.01 -0.04 -0.04 -0.13 -0.04 8 6 -0.05 0.06 -0.06 0.01 0.01 -0.04 0.02 0.07 0.03 9 1 -0.03 0.02 -0.10 -0.02 0.01 -0.02 0.16 0.47 0.17 10 1 -0.02 -0.09 0.06 0.06 -0.01 -0.02 0.05 0.15 0.05 11 1 -0.02 0.03 -0.05 -0.05 0.01 0.01 0.19 0.53 0.19 12 1 0.01 -0.10 0.05 0.05 -0.01 0.00 0.05 0.14 0.05 13 1 -0.01 0.00 -0.10 -0.03 0.00 0.01 0.16 0.45 0.15 14 8 -0.02 0.02 0.01 -0.02 0.01 0.00 0.00 -0.00 -0.00 15 6 0.04 0.03 -0.04 -0.03 0.02 -0.04 0.00 -0.00 0.00 16 6 -0.06 0.12 0.05 -0.05 0.00 -0.11 -0.00 -0.00 -0.00 17 6 -0.30 0.01 0.09 0.04 -0.05 0.08 0.00 -0.00 0.00 18 6 -0.04 -0.29 -0.06 -0.03 0.01 -0.16 0.00 -0.00 -0.00 19 6 0.06 -0.13 -0.03 0.04 0.00 0.09 0.00 0.00 0.00 20 6 0.32 -0.00 -0.09 -0.05 0.05 -0.14 -0.00 0.00 -0.00 21 6 0.03 0.28 0.06 0.01 -0.01 0.10 -0.00 0.00 0.00 22 1 -0.16 0.23 0.07 0.13 -0.09 0.46 0.00 -0.00 0.01 23 1 0.28 -0.12 -0.13 -0.01 -0.03 0.07 0.00 -0.00 0.01 24 1 -0.20 0.13 0.07 0.15 -0.10 0.56 0.00 -0.00 0.01 25 1 0.15 -0.22 -0.13 -0.01 -0.06 0.08 0.00 -0.00 0.01 26 1 -0.27 0.15 0.08 0.14 -0.11 0.49 0.00 -0.00 0.01 27 8 -0.07 -0.01 0.03 0.01 0.02 0.01 0.00 -0.00 -0.00 28 1 0.16 -0.05 0.04 0.00 -0.00 0.02 -0.01 0.00 -0.02 29 1 0.02 0.01 -0.04 0.02 0.00 0.01 0.00 -0.02 0.01 25 26 27 A A A Frequencies -- 704.6255 754.6856 769.4041 Red. masses -- 3.2822 3.6859 2.1093 Frc consts -- 0.9601 1.2369 0.7357 IR Inten -- 19.9441 6.6438 40.0893 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.00 0.19 0.01 -0.02 -0.03 0.05 -0.11 2 6 -0.04 0.01 -0.06 0.03 -0.06 -0.01 -0.04 -0.00 0.05 3 6 -0.13 0.04 0.03 -0.07 -0.05 -0.02 0.02 -0.02 -0.01 4 6 -0.04 0.05 -0.09 -0.01 0.08 -0.05 0.02 -0.01 0.04 5 6 -0.03 0.05 -0.11 -0.04 0.03 -0.07 0.02 -0.02 0.04 6 6 0.15 -0.03 -0.03 0.08 0.04 0.01 -0.04 0.02 0.01 7 6 -0.03 -0.04 0.13 -0.03 -0.02 0.07 0.02 0.01 -0.06 8 6 -0.03 -0.03 0.14 -0.00 0.05 0.08 0.02 0.02 -0.05 9 1 0.05 -0.07 0.06 0.01 -0.11 -0.02 -0.01 0.00 -0.04 10 1 -0.21 0.01 0.06 -0.22 -0.29 -0.07 0.07 -0.07 -0.05 11 1 0.13 -0.06 -0.05 -0.01 -0.22 -0.08 -0.06 -0.03 0.00 12 1 -0.18 0.02 -0.02 -0.22 -0.24 -0.10 0.06 -0.07 -0.01 13 1 0.08 -0.04 -0.05 -0.01 -0.04 -0.07 -0.01 -0.01 0.02 14 8 0.07 -0.01 -0.03 0.01 0.01 -0.01 -0.01 -0.02 0.07 15 6 0.09 -0.06 0.12 0.06 0.08 0.03 0.00 -0.00 -0.01 16 6 0.04 0.07 -0.04 -0.07 -0.08 0.03 0.04 -0.04 0.16 17 6 -0.04 0.09 0.01 0.04 -0.12 -0.06 -0.02 0.02 -0.10 18 6 -0.04 0.09 -0.02 0.06 -0.15 -0.04 0.00 -0.00 0.00 19 6 -0.06 -0.06 -0.02 0.10 0.11 -0.02 -0.03 0.03 -0.11 20 6 0.04 -0.03 -0.07 -0.15 0.05 0.05 -0.00 -0.00 0.01 21 6 0.05 -0.02 -0.02 -0.14 0.06 0.03 -0.02 0.02 -0.08 22 1 0.04 -0.12 0.31 -0.03 0.09 0.04 0.01 -0.01 0.05 23 1 0.16 -0.02 0.30 -0.19 -0.17 0.10 0.12 -0.11 0.50 24 1 0.05 -0.16 0.37 0.12 0.09 0.05 0.10 -0.09 0.41 25 1 0.16 0.04 0.33 -0.12 -0.23 0.08 0.14 -0.13 0.57 26 1 0.03 -0.05 0.36 0.09 -0.03 0.00 0.04 -0.03 0.15 27 8 -0.02 -0.06 -0.04 -0.04 0.06 0.02 0.00 -0.00 -0.00 28 1 -0.01 0.01 -0.03 0.37 -0.13 -0.21 -0.04 0.06 -0.07 29 1 -0.08 0.01 -0.01 0.08 -0.16 0.09 -0.00 0.03 -0.09 28 29 30 A A A Frequencies -- 776.4181 857.7609 858.9675 Red. masses -- 1.9559 1.2516 1.2626 Frc consts -- 0.6947 0.5426 0.5489 IR Inten -- 49.8325 0.4634 0.4030 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.06 -0.03 -0.00 0.00 -0.01 -0.00 0.01 -0.01 2 6 0.01 -0.04 -0.01 -0.00 0.00 0.00 -0.01 -0.01 0.00 3 6 0.04 0.16 0.06 -0.00 -0.00 -0.00 0.00 0.01 0.00 4 6 -0.04 -0.06 -0.05 0.00 0.01 0.00 -0.02 -0.07 -0.02 5 6 -0.01 0.02 -0.02 0.00 0.01 0.00 -0.02 -0.07 -0.02 6 6 -0.02 -0.11 -0.04 -0.00 0.00 0.00 -0.01 -0.01 -0.00 7 6 -0.01 -0.00 0.03 -0.00 -0.01 -0.00 0.02 0.06 0.02 8 6 -0.04 -0.09 -0.01 -0.00 -0.01 -0.00 0.03 0.07 0.02 9 1 0.05 0.11 0.05 0.02 0.07 0.02 -0.16 -0.47 -0.17 10 1 0.14 0.53 0.20 0.02 0.06 0.02 -0.13 -0.39 -0.14 11 1 0.15 0.37 0.13 -0.00 -0.01 -0.00 0.02 0.07 0.03 12 1 0.11 0.47 0.16 -0.02 -0.07 -0.02 0.17 0.48 0.17 13 1 0.01 0.03 -0.01 -0.02 -0.06 -0.02 0.14 0.40 0.14 14 8 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 15 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 -0.00 0.01 16 6 -0.00 -0.02 0.03 0.00 -0.00 0.01 -0.00 0.00 -0.01 17 6 0.01 -0.03 -0.03 0.02 -0.02 0.08 0.00 -0.00 0.01 18 6 0.01 -0.04 -0.01 0.02 -0.01 0.06 0.00 -0.00 0.01 19 6 0.02 0.03 -0.02 -0.00 0.00 -0.01 0.00 0.00 0.00 20 6 -0.03 0.01 0.01 -0.02 0.02 -0.07 -0.01 0.00 -0.01 21 6 -0.03 0.01 -0.00 -0.02 0.02 -0.07 -0.01 0.00 -0.01 22 1 -0.00 0.02 0.01 0.11 -0.10 0.42 0.01 -0.01 0.07 23 1 -0.02 -0.05 0.09 0.13 -0.12 0.51 0.01 -0.02 0.06 24 1 0.04 0.01 0.08 0.02 -0.02 0.07 0.00 0.00 -0.01 25 1 -0.01 -0.08 0.10 -0.10 0.09 -0.42 -0.02 0.02 -0.08 26 1 0.02 -0.02 0.01 -0.12 0.10 -0.49 -0.02 0.01 -0.06 27 8 -0.03 0.03 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 28 1 0.16 -0.06 0.14 -0.00 0.00 -0.01 0.01 0.00 -0.02 29 1 0.05 0.08 -0.12 0.00 -0.00 -0.00 -0.04 0.01 -0.01 31 32 33 A A A Frequencies -- 863.0086 933.2856 955.8933 Red. masses -- 3.7148 1.9268 1.4518 Frc consts -- 1.6301 0.9888 0.7816 IR Inten -- 12.8390 2.7693 3.4816 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.16 -0.22 -0.02 0.12 0.13 0.01 -0.01 0.02 2 6 -0.10 -0.07 0.03 -0.08 -0.07 -0.07 0.01 0.01 -0.00 3 6 -0.01 0.04 0.02 -0.01 0.01 -0.00 -0.01 -0.03 -0.01 4 6 0.02 0.00 0.03 0.02 0.04 0.04 0.01 0.03 0.01 5 6 0.03 -0.01 0.04 0.02 -0.01 0.02 0.00 0.01 0.00 6 6 -0.03 -0.01 0.00 -0.02 -0.06 -0.03 -0.02 -0.04 -0.01 7 6 0.03 -0.01 -0.06 -0.00 -0.03 -0.02 -0.01 -0.01 -0.00 8 6 0.01 0.00 -0.05 0.02 0.06 0.02 0.02 0.04 0.02 9 1 0.02 0.06 -0.03 -0.12 -0.35 -0.13 -0.08 -0.25 -0.09 10 1 0.16 0.15 0.03 0.07 0.18 0.05 0.02 0.08 0.03 11 1 0.02 0.10 0.06 0.13 0.37 0.11 0.08 0.23 0.07 12 1 0.05 -0.05 -0.00 0.05 -0.01 -0.00 -0.01 -0.04 -0.02 13 1 -0.03 -0.15 -0.02 -0.10 -0.34 -0.09 -0.07 -0.19 -0.07 14 8 0.01 -0.02 0.13 0.02 0.03 -0.03 0.00 0.00 -0.01 15 6 0.17 -0.05 0.22 0.04 -0.00 -0.08 -0.04 0.01 -0.04 16 6 -0.02 0.03 -0.13 0.01 -0.00 0.00 0.01 -0.02 0.06 17 6 -0.00 -0.01 -0.01 -0.00 -0.00 0.04 -0.02 0.02 -0.10 18 6 0.02 -0.03 0.01 0.00 0.01 -0.01 0.01 -0.00 0.04 19 6 0.04 -0.01 0.06 0.00 0.01 -0.04 0.01 -0.02 0.08 20 6 -0.05 0.00 0.03 -0.02 -0.00 0.01 0.01 0.00 -0.02 21 6 -0.04 0.02 0.02 -0.01 0.01 0.03 -0.01 0.01 -0.07 22 1 0.00 -0.01 0.17 -0.06 0.05 -0.17 0.11 -0.09 0.38 23 1 -0.13 -0.01 -0.21 -0.03 -0.04 0.01 0.05 -0.01 0.11 24 1 -0.05 0.07 -0.35 0.08 -0.07 0.19 -0.13 0.11 -0.45 25 1 -0.07 0.02 -0.25 0.04 -0.01 0.09 -0.05 0.05 -0.18 26 1 0.04 -0.03 0.16 -0.07 0.02 -0.19 0.14 -0.10 0.53 27 8 -0.01 -0.04 -0.07 0.03 -0.06 -0.00 0.00 0.01 0.01 28 1 -0.01 0.11 -0.36 0.11 -0.07 -0.26 0.01 -0.01 0.03 29 1 -0.42 0.06 -0.16 -0.22 -0.20 0.34 0.10 -0.03 0.03 34 35 36 A A A Frequencies -- 966.2017 995.6446 996.6167 Red. masses -- 1.9964 1.4165 1.3838 Frc consts -- 1.0981 0.8273 0.8098 IR Inten -- 7.5252 3.4221 0.5025 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 0.11 0.01 -0.02 0.01 -0.00 -0.00 0.00 2 6 -0.10 -0.04 -0.07 -0.03 0.02 -0.01 -0.01 0.00 -0.00 3 6 -0.01 0.08 0.02 -0.02 0.00 -0.00 0.00 0.01 0.00 4 6 -0.02 -0.07 0.01 0.00 0.00 0.01 -0.03 -0.09 -0.03 5 6 0.02 -0.04 0.02 0.01 -0.01 0.01 0.03 0.06 0.03 6 6 0.03 0.07 0.02 -0.00 -0.00 -0.01 0.01 0.04 0.01 7 6 0.02 0.02 -0.02 0.01 0.01 -0.01 -0.03 -0.09 -0.04 8 6 -0.03 -0.08 -0.03 -0.00 -0.00 -0.00 0.02 0.07 0.03 9 1 0.16 0.45 0.15 0.01 0.01 -0.01 -0.12 -0.36 -0.13 10 1 -0.02 -0.10 -0.06 -0.00 -0.02 -0.02 0.17 0.51 0.18 11 1 -0.13 -0.38 -0.17 0.01 0.03 -0.01 -0.07 -0.21 -0.08 12 1 0.11 0.09 0.04 0.03 -0.00 0.01 -0.11 -0.33 -0.11 13 1 0.12 0.30 0.15 -0.01 -0.03 0.01 0.16 0.48 0.17 14 8 0.03 0.02 -0.03 0.01 -0.00 -0.01 0.00 -0.00 -0.00 15 6 0.05 0.01 -0.08 0.00 0.00 0.00 0.00 0.00 -0.00 16 6 0.03 -0.00 0.04 0.01 0.00 0.01 0.00 0.00 0.00 17 6 -0.02 0.01 -0.05 0.02 -0.02 0.07 0.00 -0.00 0.00 18 6 0.01 -0.01 0.01 -0.02 0.02 -0.10 -0.00 -0.00 -0.00 19 6 0.02 -0.01 0.03 0.01 -0.01 0.05 0.00 -0.00 0.00 20 6 -0.03 0.00 -0.01 0.01 -0.01 0.06 -0.00 -0.00 0.00 21 6 -0.02 0.03 -0.02 -0.02 0.02 -0.09 -0.00 0.00 -0.00 22 1 0.01 -0.01 0.16 0.12 -0.11 0.50 0.00 -0.00 0.02 23 1 -0.02 -0.06 0.09 -0.08 0.07 -0.31 -0.01 0.00 -0.01 24 1 -0.02 0.02 -0.21 -0.07 0.06 -0.27 -0.00 0.00 -0.01 25 1 -0.01 0.01 -0.08 0.14 -0.12 0.54 0.01 -0.01 0.02 26 1 0.05 -0.08 0.25 -0.09 0.07 -0.37 -0.00 0.00 -0.02 27 8 0.01 -0.04 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 28 1 0.18 -0.10 -0.09 0.04 -0.02 0.04 0.02 -0.01 0.02 29 1 -0.15 -0.13 0.24 0.08 -0.01 0.01 -0.01 0.01 -0.01 37 38 39 A A A Frequencies -- 1000.9701 1015.2538 1016.7980 Red. masses -- 3.5854 1.3341 1.3624 Frc consts -- 2.1165 0.8102 0.8299 IR Inten -- 82.0644 0.1520 3.8236 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.15 0.00 -0.00 -0.01 -0.00 0.02 -0.01 -0.01 2 6 0.21 -0.20 0.09 -0.00 0.01 0.00 -0.02 0.02 -0.00 3 6 0.17 -0.02 0.02 -0.01 0.00 -0.00 -0.02 -0.00 -0.00 4 6 0.01 0.02 -0.10 -0.01 -0.01 0.01 0.02 0.06 0.01 5 6 -0.11 0.06 -0.12 0.01 0.01 0.01 -0.02 -0.10 -0.02 6 6 -0.01 0.03 0.04 0.01 -0.02 -0.01 0.02 0.09 0.03 7 6 -0.05 -0.03 0.10 0.01 0.01 0.00 -0.02 -0.06 -0.03 8 6 -0.00 -0.03 0.02 -0.01 0.00 -0.01 0.01 0.02 0.02 9 1 -0.05 0.07 0.12 0.00 0.03 -0.00 -0.04 -0.16 -0.05 10 1 -0.02 0.05 0.14 -0.02 -0.06 -0.03 0.12 0.35 0.11 11 1 -0.08 -0.21 0.07 0.05 0.09 0.03 -0.18 -0.47 -0.17 12 1 -0.18 0.19 -0.01 -0.03 -0.10 -0.03 0.19 0.50 0.18 13 1 0.02 0.08 -0.09 0.02 0.06 0.03 -0.11 -0.35 -0.12 14 8 -0.06 0.03 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 15 6 -0.05 -0.01 -0.08 0.01 -0.00 0.01 -0.01 -0.00 0.02 16 6 -0.02 -0.04 0.03 0.00 0.01 -0.01 -0.01 -0.00 -0.01 17 6 -0.03 0.01 0.02 0.00 -0.00 0.02 -0.01 0.00 0.01 18 6 -0.01 0.04 -0.03 -0.01 0.01 -0.06 -0.00 0.01 -0.01 19 6 0.03 0.01 0.04 0.02 -0.02 0.09 0.01 0.01 0.02 20 6 0.03 -0.01 -0.01 -0.03 0.02 -0.10 0.00 0.00 -0.02 21 6 0.01 -0.03 -0.04 0.02 -0.01 0.07 0.01 -0.02 0.01 22 1 0.09 -0.06 0.14 -0.10 0.09 -0.40 -0.02 0.00 -0.09 23 1 0.03 -0.00 0.00 0.13 -0.12 0.55 0.04 -0.02 0.10 24 1 -0.02 0.06 -0.21 -0.13 0.11 -0.50 -0.02 0.04 -0.08 25 1 0.07 -0.01 0.21 0.09 -0.08 0.33 0.01 -0.01 0.06 26 1 -0.05 0.04 -0.05 -0.04 0.03 -0.14 -0.02 0.02 -0.03 27 8 0.04 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 28 1 -0.26 0.12 -0.37 -0.00 0.00 0.02 0.01 -0.00 0.02 29 1 -0.47 0.01 0.08 -0.01 0.02 -0.02 0.08 -0.01 -0.01 40 41 42 A A A Frequencies -- 1018.6650 1019.0787 1039.3705 Red. masses -- 5.9811 5.8458 3.3439 Frc consts -- 3.6567 3.5769 2.1283 IR Inten -- 0.7073 15.5487 46.1030 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.01 -0.03 -0.00 -0.01 0.10 0.05 -0.03 2 6 0.02 0.00 0.02 0.08 -0.02 0.03 -0.04 -0.05 -0.03 3 6 0.02 -0.01 -0.00 0.03 -0.02 -0.00 -0.01 0.03 0.01 4 6 0.05 0.03 -0.11 -0.13 -0.05 0.32 -0.02 -0.02 0.01 5 6 -0.01 -0.01 -0.01 -0.05 0.01 -0.06 0.01 -0.00 0.02 6 6 -0.10 0.04 0.03 0.35 -0.08 -0.05 0.02 -0.01 -0.01 7 6 -0.00 -0.01 0.00 -0.03 -0.03 0.05 0.00 0.01 -0.01 8 6 0.06 -0.04 0.09 -0.19 0.17 -0.26 -0.01 -0.00 -0.02 9 1 0.01 -0.08 0.10 -0.17 0.11 -0.33 0.04 0.06 -0.01 10 1 0.02 0.05 0.03 0.01 0.08 0.08 -0.02 -0.01 -0.03 11 1 -0.14 -0.05 0.01 0.31 -0.22 -0.07 0.02 0.02 -0.01 12 1 0.01 0.09 0.02 -0.03 0.15 0.02 -0.00 -0.05 0.00 13 1 0.01 -0.04 -0.14 -0.13 -0.17 0.31 -0.00 0.08 0.04 14 8 -0.01 0.00 -0.00 -0.01 0.00 0.00 0.01 0.01 0.01 15 6 0.02 -0.01 -0.02 0.01 0.00 -0.02 -0.12 -0.03 0.06 16 6 0.04 0.02 -0.00 0.02 0.01 0.01 -0.11 -0.08 -0.00 17 6 0.34 -0.08 -0.10 0.09 -0.02 -0.03 0.06 -0.08 -0.03 18 6 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.11 0.20 0.07 19 6 -0.25 -0.27 0.01 -0.07 -0.07 -0.00 0.04 0.06 0.01 20 6 -0.00 0.01 -0.00 -0.01 0.00 0.01 0.23 -0.11 -0.09 21 6 -0.09 0.35 0.10 -0.03 0.10 0.02 -0.07 0.03 0.03 22 1 -0.13 0.36 0.11 -0.01 0.09 0.08 -0.37 -0.05 0.05 23 1 -0.01 -0.00 0.03 -0.02 0.02 -0.04 0.17 -0.37 -0.11 24 1 -0.26 -0.28 -0.04 -0.06 -0.09 0.03 0.00 0.12 0.01 25 1 0.04 -0.01 0.03 0.01 -0.00 -0.02 -0.42 0.11 0.14 26 1 0.31 -0.18 -0.15 0.09 -0.04 -0.03 -0.01 -0.30 -0.08 27 8 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.02 0.03 -0.00 28 1 -0.07 0.01 0.00 -0.11 0.04 -0.00 0.13 -0.01 -0.19 29 1 -0.08 0.04 -0.02 -0.12 0.06 -0.05 0.22 -0.16 0.12 43 44 45 A A A Frequencies -- 1047.0685 1059.2652 1105.4660 Red. masses -- 2.0443 2.2547 1.6009 Frc consts -- 1.3205 1.4905 1.1527 IR Inten -- 1.5971 26.2110 6.9377 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.11 -0.06 0.02 0.02 -0.01 0.01 2 6 -0.05 0.02 -0.02 0.05 0.07 0.03 -0.01 0.00 -0.01 3 6 -0.01 0.01 -0.00 0.01 -0.03 -0.01 -0.05 -0.00 0.05 4 6 0.05 -0.04 0.07 0.01 0.01 -0.01 0.09 -0.02 -0.05 5 6 -0.02 0.06 -0.15 -0.01 0.00 -0.01 -0.04 0.02 -0.02 6 6 -0.13 0.04 0.03 -0.01 0.00 0.00 0.00 -0.03 0.08 7 6 -0.00 -0.06 0.16 0.00 -0.00 0.01 0.06 0.01 -0.09 8 6 0.04 0.01 -0.08 0.00 0.01 0.01 -0.10 0.04 -0.02 9 1 0.30 -0.01 -0.28 -0.06 -0.05 0.02 -0.35 0.06 0.16 10 1 0.32 -0.21 0.29 0.01 0.00 0.01 0.24 -0.07 -0.03 11 1 -0.14 0.04 0.03 -0.01 -0.01 0.02 0.04 -0.19 0.50 12 1 0.27 0.04 -0.40 -0.01 0.03 0.01 -0.25 0.04 0.13 13 1 0.40 -0.20 0.20 0.00 -0.07 -0.03 0.53 -0.22 0.11 14 8 0.01 -0.00 -0.00 -0.01 -0.01 -0.01 0.01 0.00 -0.02 15 6 0.00 -0.00 0.01 0.15 0.04 -0.06 -0.00 0.00 -0.00 16 6 -0.00 0.00 -0.00 0.11 0.08 0.00 -0.00 0.01 0.00 17 6 -0.00 -0.00 0.00 -0.02 -0.05 -0.01 0.02 0.01 -0.00 18 6 -0.00 0.00 0.00 -0.07 0.02 0.02 0.00 -0.01 -0.00 19 6 0.00 0.00 0.00 0.10 0.08 -0.01 -0.01 0.01 0.00 20 6 0.00 -0.00 -0.00 -0.01 -0.07 -0.01 0.01 0.00 -0.00 21 6 -0.00 -0.00 0.00 -0.07 0.02 0.02 -0.01 -0.02 -0.00 22 1 -0.01 -0.00 -0.01 -0.38 -0.07 0.11 -0.07 -0.03 0.01 23 1 0.00 -0.01 0.00 -0.11 -0.41 -0.07 0.02 0.04 0.00 24 1 0.00 0.00 -0.00 0.14 0.04 -0.03 -0.06 0.06 0.03 25 1 -0.01 -0.00 0.00 -0.34 -0.05 0.07 -0.02 -0.02 0.00 26 1 -0.00 -0.01 -0.01 -0.10 -0.37 -0.03 0.03 0.06 0.00 27 8 -0.00 0.00 -0.00 -0.02 -0.03 0.00 -0.00 -0.00 0.00 28 1 0.06 -0.03 0.03 -0.09 -0.00 0.26 -0.00 -0.00 0.00 29 1 0.08 -0.02 0.02 -0.30 0.20 -0.16 0.01 -0.01 0.02 46 47 48 A A A Frequencies -- 1106.9513 1176.7628 1182.8619 Red. masses -- 1.5950 1.3960 1.1399 Frc consts -- 1.1515 1.1390 0.9397 IR Inten -- 5.7560 91.7646 10.2719 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.00 0.01 -0.01 -0.01 0.00 -0.00 2 6 0.00 0.01 0.00 -0.04 -0.06 -0.02 -0.02 0.01 -0.00 3 6 -0.01 -0.00 0.01 0.04 0.01 0.01 0.02 -0.01 0.00 4 6 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 5 6 -0.01 0.00 -0.00 -0.00 0.01 -0.01 0.04 0.00 -0.04 6 6 0.00 -0.00 0.01 0.01 -0.01 0.01 0.01 -0.02 0.06 7 6 0.01 0.00 -0.01 -0.01 0.00 0.00 -0.03 0.01 -0.01 8 6 -0.02 0.01 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 9 1 -0.05 0.01 0.02 -0.04 0.01 0.03 -0.01 0.00 -0.00 10 1 0.03 -0.01 -0.00 -0.04 0.02 -0.01 -0.26 0.12 -0.10 11 1 0.01 -0.03 0.07 0.01 -0.04 0.11 0.05 -0.22 0.58 12 1 -0.04 0.01 0.02 0.04 0.00 -0.05 0.41 -0.02 -0.33 13 1 0.07 -0.04 0.01 -0.06 0.05 -0.03 -0.24 0.12 -0.10 14 8 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 15 6 -0.01 0.00 0.01 -0.04 -0.03 0.03 0.00 0.00 0.00 16 6 -0.01 -0.07 -0.01 0.09 0.09 -0.01 0.00 0.00 -0.00 17 6 -0.10 -0.05 0.02 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 18 6 -0.00 0.10 0.02 -0.01 -0.03 -0.00 0.02 0.00 -0.00 19 6 0.05 -0.06 -0.03 0.04 -0.01 -0.01 -0.02 0.02 0.01 20 6 -0.05 -0.01 0.01 -0.04 0.03 0.02 -0.01 -0.02 -0.00 21 6 0.05 0.10 0.01 -0.00 0.01 0.00 0.01 0.00 -0.00 22 1 0.52 0.24 -0.08 -0.26 -0.06 0.05 0.08 0.02 -0.02 23 1 -0.12 -0.23 -0.02 0.00 0.18 0.04 -0.06 -0.20 -0.03 24 1 0.36 -0.37 -0.18 0.24 -0.22 -0.11 -0.17 0.17 0.08 25 1 0.20 0.17 -0.01 -0.12 -0.07 0.01 0.15 0.04 -0.03 26 1 -0.20 -0.33 -0.01 -0.08 -0.24 -0.02 -0.01 -0.04 -0.01 27 8 -0.00 0.02 0.00 -0.01 0.02 0.00 -0.00 -0.00 -0.00 28 1 0.05 -0.01 0.05 -0.44 0.19 -0.11 0.04 -0.01 0.02 29 1 0.01 0.01 -0.02 0.55 -0.22 0.17 0.02 -0.01 0.01 49 50 51 A A A Frequencies -- 1183.7562 1198.8912 1203.3881 Red. masses -- 1.1668 1.2132 1.1574 Frc consts -- 0.9633 1.0274 0.9875 IR Inten -- 5.6272 81.5777 4.3087 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 2 6 0.01 0.03 0.01 -0.05 0.03 -0.01 0.01 0.01 0.01 3 6 -0.01 -0.01 -0.00 0.06 -0.02 -0.00 -0.01 -0.00 -0.00 4 6 -0.01 0.00 -0.00 -0.02 0.01 -0.01 0.01 -0.00 0.00 5 6 0.02 -0.00 -0.01 0.00 0.01 -0.03 -0.00 -0.00 0.01 6 6 0.00 -0.01 0.02 0.01 0.00 -0.02 -0.00 -0.00 0.00 7 6 -0.01 0.01 -0.01 0.05 -0.03 0.03 -0.01 0.01 -0.00 8 6 -0.00 0.00 -0.00 -0.06 0.01 0.03 0.02 -0.00 -0.01 9 1 0.01 -0.00 -0.01 -0.46 0.04 0.34 0.11 -0.01 -0.08 10 1 -0.10 0.05 -0.04 0.50 -0.24 0.19 -0.13 0.06 -0.05 11 1 0.02 -0.08 0.22 -0.00 0.04 -0.13 -0.00 -0.01 0.02 12 1 0.17 -0.01 -0.13 0.14 0.00 -0.14 -0.06 0.00 0.05 13 1 -0.08 0.03 -0.03 -0.36 0.17 -0.14 0.09 -0.05 0.03 14 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 15 6 0.01 0.01 -0.01 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 16 6 -0.04 -0.04 0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 17 6 0.00 0.01 0.00 -0.01 -0.01 -0.00 -0.03 -0.06 -0.01 18 6 -0.04 0.01 0.01 0.01 0.01 -0.00 0.06 0.03 -0.01 19 6 0.03 -0.04 -0.02 -0.00 0.00 0.00 -0.00 0.01 0.00 20 6 0.03 0.05 0.00 0.01 0.01 0.00 0.01 0.04 0.01 21 6 -0.02 -0.01 0.00 -0.01 -0.00 0.00 -0.04 -0.01 0.01 22 1 -0.15 -0.05 0.03 -0.09 -0.03 0.02 -0.41 -0.12 0.08 23 1 0.16 0.47 0.07 0.03 0.09 0.01 0.11 0.36 0.05 24 1 0.36 -0.38 -0.18 -0.02 0.02 0.01 -0.04 0.05 0.02 25 1 -0.34 -0.08 0.07 0.13 0.04 -0.02 0.55 0.17 -0.10 26 1 0.05 0.19 0.02 -0.03 -0.09 -0.01 -0.15 -0.44 -0.05 27 8 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 28 1 0.22 -0.09 0.04 0.15 -0.05 0.06 0.13 -0.04 0.04 29 1 -0.22 0.09 -0.07 -0.01 -0.01 0.01 -0.13 0.04 -0.04 52 53 54 A A A Frequencies -- 1220.8384 1290.8873 1323.4917 Red. masses -- 2.4103 2.6574 2.1700 Frc consts -- 2.1166 2.6091 2.2396 IR Inten -- 139.3309 187.4687 179.2893 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 -0.03 -0.04 -0.05 0.02 0.18 -0.07 0.06 2 6 -0.15 0.08 -0.03 -0.06 -0.02 -0.02 -0.11 0.05 -0.05 3 6 0.24 -0.07 -0.05 0.04 0.01 -0.04 0.06 0.01 -0.10 4 6 0.06 -0.02 0.01 0.02 -0.01 0.01 0.03 -0.02 0.03 5 6 -0.08 0.04 -0.03 -0.02 0.00 0.00 -0.04 0.01 0.02 6 6 0.02 -0.01 0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.02 7 6 -0.08 0.01 0.05 0.00 -0.01 0.02 0.01 -0.02 0.04 8 6 0.03 -0.00 -0.02 0.00 -0.00 0.01 0.01 -0.01 0.01 9 1 -0.08 0.00 0.07 -0.08 -0.01 0.07 -0.19 0.01 0.16 10 1 -0.38 0.15 -0.06 -0.09 0.04 -0.01 -0.22 0.09 -0.04 11 1 0.02 -0.02 0.04 0.00 -0.01 0.02 -0.00 -0.00 0.01 12 1 -0.43 0.07 0.24 0.00 0.00 -0.01 0.04 0.00 -0.05 13 1 0.10 -0.05 0.02 0.03 -0.01 0.02 0.09 -0.05 0.05 14 8 0.00 -0.01 0.01 0.00 0.00 0.00 -0.00 -0.01 0.05 15 6 0.01 -0.01 0.04 0.25 0.09 -0.04 -0.05 0.00 -0.03 16 6 0.00 -0.00 -0.01 -0.11 -0.18 -0.01 -0.04 0.08 0.04 17 6 0.00 0.01 0.00 -0.02 -0.03 -0.00 0.00 -0.03 -0.01 18 6 -0.01 -0.01 0.00 -0.00 0.06 0.01 0.05 -0.00 -0.01 19 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.02 0.01 20 6 -0.00 -0.00 0.00 0.06 0.01 -0.01 -0.01 -0.05 -0.01 21 6 0.00 -0.00 0.00 -0.06 -0.01 0.01 0.04 0.00 -0.01 22 1 0.03 0.01 -0.02 0.01 0.01 -0.00 0.11 0.02 -0.02 23 1 -0.01 -0.05 -0.01 0.11 0.17 0.01 0.03 0.10 0.01 24 1 -0.01 0.01 0.00 -0.03 0.03 0.02 0.02 -0.02 -0.01 25 1 -0.07 -0.02 0.01 0.22 0.13 -0.03 -0.14 -0.06 0.02 26 1 0.02 0.08 -0.00 0.08 0.29 0.05 -0.03 -0.16 -0.02 27 8 0.00 -0.01 -0.01 -0.04 0.04 0.02 0.00 -0.01 0.00 28 1 0.50 -0.18 0.20 -0.68 0.25 0.01 -0.44 0.14 -0.29 29 1 0.23 -0.13 0.10 0.30 -0.10 0.07 -0.50 0.30 -0.23 55 56 57 A A A Frequencies -- 1332.5830 1332.7666 1356.2958 Red. masses -- 4.2478 4.6910 1.5075 Frc consts -- 4.4443 4.9094 1.6338 IR Inten -- 70.5934 26.8229 17.6835 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.05 0.05 0.07 -0.02 0.01 0.01 -0.01 0.01 2 6 -0.12 0.05 -0.05 0.00 0.00 -0.01 -0.01 0.00 -0.01 3 6 0.06 -0.10 0.24 -0.00 0.05 -0.15 0.00 -0.00 0.00 4 6 -0.12 0.06 -0.05 0.06 -0.03 0.03 0.01 -0.00 0.00 5 6 0.13 0.00 -0.13 -0.08 0.00 0.07 -0.00 0.00 0.00 6 6 0.01 -0.06 0.15 -0.01 0.03 -0.07 -0.00 0.00 -0.01 7 6 -0.16 0.08 -0.06 0.08 -0.04 0.05 0.00 -0.00 0.00 8 6 0.13 -0.00 -0.12 -0.05 -0.00 0.05 -0.01 0.00 0.00 9 1 0.04 0.01 -0.06 -0.11 0.00 0.10 0.03 -0.00 -0.02 10 1 0.24 -0.11 0.09 -0.21 0.09 -0.06 0.01 -0.00 0.00 11 1 -0.01 0.06 -0.16 0.00 -0.02 0.07 0.00 -0.01 0.02 12 1 -0.34 0.04 0.24 0.18 -0.02 -0.13 -0.02 0.00 0.01 13 1 -0.11 0.05 -0.05 0.10 -0.05 0.05 -0.03 0.02 -0.01 14 8 0.03 -0.01 0.01 -0.02 -0.00 0.03 -0.00 -0.00 0.00 15 6 -0.03 0.01 -0.02 -0.10 -0.03 0.01 -0.03 -0.01 0.00 16 6 0.08 -0.08 -0.03 0.22 -0.18 -0.09 0.05 -0.04 -0.02 17 6 0.01 0.06 0.01 0.03 0.17 0.03 -0.05 -0.09 -0.01 18 6 -0.08 -0.01 0.02 -0.19 -0.05 0.04 0.03 0.02 -0.00 19 6 0.04 -0.04 -0.02 0.11 -0.11 -0.05 -0.07 0.06 0.03 20 6 0.02 0.07 0.01 0.03 0.19 0.03 -0.03 -0.02 0.00 21 6 -0.06 -0.01 0.01 -0.14 -0.03 0.03 0.11 0.06 -0.01 22 1 -0.05 -0.01 0.01 -0.19 -0.04 0.04 -0.54 -0.12 0.11 23 1 -0.05 -0.15 -0.02 -0.15 -0.43 -0.06 -0.12 -0.30 -0.04 24 1 -0.04 0.04 0.02 -0.10 0.10 0.05 0.21 -0.22 -0.10 25 1 0.14 0.05 -0.02 0.35 0.12 -0.06 0.21 0.08 -0.04 26 1 0.01 0.07 0.02 0.02 0.15 0.03 0.15 0.58 0.09 27 8 0.00 0.01 0.01 0.02 0.03 0.01 0.00 0.01 0.00 28 1 -0.34 0.09 -0.23 -0.03 -0.02 -0.14 0.00 -0.03 -0.10 29 1 -0.29 0.23 -0.17 -0.16 0.13 -0.11 -0.01 0.07 -0.05 58 59 60 A A A Frequencies -- 1357.5976 1453.2920 1481.8348 Red. masses -- 1.4995 1.1250 2.1635 Frc consts -- 1.6283 1.4000 2.7990 IR Inten -- 21.8607 36.6614 40.3709 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.02 0.06 0.01 -0.06 -0.01 0.00 -0.00 2 6 -0.03 0.02 -0.02 -0.01 0.01 0.01 0.03 -0.01 -0.00 3 6 0.01 -0.03 0.06 -0.00 -0.00 0.01 -0.01 0.04 -0.11 4 6 0.12 -0.05 0.01 0.01 -0.00 0.00 -0.05 -0.00 0.06 5 6 -0.03 0.01 -0.00 -0.00 0.00 -0.00 0.10 -0.03 -0.02 6 6 -0.01 0.04 -0.09 -0.01 0.00 -0.00 -0.00 0.03 -0.09 7 6 0.03 -0.01 -0.00 0.01 -0.00 0.01 -0.11 0.03 0.01 8 6 -0.09 0.02 0.04 0.01 0.00 -0.01 0.06 -0.03 0.04 9 1 0.46 -0.02 -0.38 0.01 0.00 -0.01 -0.05 -0.03 0.13 10 1 0.19 -0.09 0.06 -0.04 0.02 -0.01 0.29 -0.16 0.17 11 1 0.01 -0.11 0.29 -0.01 0.00 -0.01 0.04 -0.18 0.47 12 1 -0.28 0.03 0.19 -0.02 0.00 0.01 -0.22 -0.01 0.25 13 1 -0.46 0.23 -0.21 -0.03 0.02 -0.02 0.05 -0.06 0.11 14 8 0.01 -0.00 -0.00 0.01 0.00 -0.01 -0.01 -0.00 0.02 15 6 0.00 0.00 -0.01 -0.02 -0.01 -0.01 0.02 0.01 0.00 16 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.07 0.06 0.03 17 6 0.00 0.01 0.00 0.01 0.01 0.00 0.06 0.01 -0.01 18 6 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.07 -0.06 0.00 19 6 0.01 -0.01 -0.00 -0.01 0.00 0.00 -0.05 0.05 0.02 20 6 0.00 0.00 -0.00 0.01 0.02 0.00 0.06 0.06 -0.00 21 6 -0.01 -0.01 0.00 0.01 -0.00 -0.00 -0.01 -0.06 -0.01 22 1 0.05 0.01 -0.01 -0.05 -0.02 0.01 0.09 -0.04 -0.03 23 1 0.01 0.03 0.00 -0.03 -0.09 -0.01 -0.03 -0.27 -0.05 24 1 -0.02 0.02 0.01 0.04 -0.05 -0.02 0.27 -0.27 -0.13 25 1 -0.01 -0.00 0.00 0.01 -0.01 -0.00 0.29 0.03 -0.06 26 1 -0.01 -0.05 -0.01 0.01 0.02 -0.01 0.04 -0.11 -0.03 27 8 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.02 -0.00 28 1 -0.09 0.02 -0.06 -0.14 0.28 0.60 0.02 -0.01 -0.01 29 1 -0.06 0.07 -0.04 -0.42 -0.49 0.30 0.03 0.00 -0.00 61 62 63 A A A Frequencies -- 1482.1932 1525.6212 1526.5095 Red. masses -- 2.1564 2.1109 2.1043 Frc consts -- 2.7912 2.8947 2.8890 IR Inten -- 12.6255 1.1361 4.4228 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.01 -0.00 0.00 -0.01 -0.00 0.01 2 6 0.02 -0.01 -0.00 -0.03 0.01 0.01 0.02 -0.00 -0.00 3 6 -0.01 0.04 -0.09 0.12 -0.04 -0.01 -0.05 0.02 0.00 4 6 -0.04 -0.00 0.05 -0.07 0.05 -0.08 0.03 -0.02 0.04 5 6 0.08 -0.02 -0.02 -0.08 -0.01 0.11 0.04 0.01 -0.05 6 6 -0.00 0.03 -0.07 0.08 -0.02 -0.03 -0.04 0.01 0.02 7 6 -0.09 0.03 0.01 -0.09 0.05 -0.06 0.04 -0.03 0.03 8 6 0.05 -0.03 0.03 -0.06 -0.01 0.09 0.03 0.01 -0.04 9 1 -0.04 -0.02 0.11 0.38 -0.05 -0.23 -0.18 0.02 0.11 10 1 0.22 -0.13 0.14 0.38 -0.17 0.10 -0.18 0.08 -0.05 11 1 0.03 -0.14 0.38 0.10 -0.04 0.01 -0.05 0.02 -0.01 12 1 -0.19 -0.01 0.21 0.36 -0.05 -0.23 -0.17 0.02 0.10 13 1 0.04 -0.04 0.08 0.36 -0.15 0.08 -0.17 0.07 -0.04 14 8 -0.01 -0.00 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 -0.03 -0.02 0.00 0.01 0.01 -0.00 0.03 0.03 0.00 16 6 0.09 -0.08 -0.04 -0.04 -0.04 0.00 -0.09 -0.08 0.01 17 6 -0.08 -0.01 0.02 -0.00 0.05 0.01 -0.01 0.10 0.02 18 6 0.08 0.08 -0.00 0.06 0.00 -0.01 0.12 0.01 -0.03 19 6 0.06 -0.07 -0.03 -0.02 -0.04 -0.00 -0.05 -0.07 -0.00 20 6 -0.08 -0.07 0.00 -0.00 0.06 0.01 -0.00 0.13 0.03 21 6 0.01 0.08 0.01 0.05 -0.01 -0.01 0.11 -0.01 -0.03 22 1 -0.13 0.05 0.04 -0.18 -0.08 0.03 -0.36 -0.16 0.06 23 1 0.03 0.32 0.06 -0.08 -0.19 -0.02 -0.16 -0.39 -0.05 24 1 -0.33 0.33 0.16 -0.05 -0.02 0.01 -0.10 -0.05 0.01 25 1 -0.36 -0.04 0.08 -0.19 -0.07 0.03 -0.39 -0.15 0.06 26 1 -0.05 0.13 0.04 -0.08 -0.18 -0.02 -0.17 -0.40 -0.04 27 8 0.00 0.02 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 28 1 -0.01 0.04 0.08 -0.04 0.02 0.01 0.01 -0.03 -0.07 29 1 -0.07 -0.07 0.04 -0.03 0.00 -0.00 0.09 0.06 -0.04 64 65 66 A A A Frequencies -- 1614.9076 1615.1857 1632.7366 Red. masses -- 5.1720 5.1323 5.2858 Frc consts -- 7.9470 7.8888 8.3021 IR Inten -- 21.7208 27.3054 64.6132 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 2 6 0.03 0.00 -0.04 0.03 -0.00 -0.04 0.04 0.01 -0.06 3 6 -0.02 0.07 -0.17 -0.02 0.07 -0.17 -0.17 0.03 0.08 4 6 0.10 -0.07 0.10 0.10 -0.07 0.10 0.25 -0.08 -0.01 5 6 -0.01 0.04 -0.12 -0.01 0.04 -0.12 -0.26 0.04 0.14 6 6 0.04 -0.09 0.23 0.04 -0.09 0.23 0.13 -0.02 -0.07 7 6 -0.08 0.07 -0.13 -0.08 0.07 -0.13 -0.23 0.08 0.01 8 6 -0.05 -0.03 0.13 -0.04 -0.03 0.13 0.26 -0.04 -0.14 9 1 0.23 -0.05 -0.07 0.22 -0.05 -0.07 -0.32 0.00 0.30 10 1 0.20 -0.05 -0.04 0.20 -0.06 -0.04 0.21 -0.14 0.18 11 1 -0.00 0.13 -0.36 -0.00 0.13 -0.36 0.15 -0.06 0.03 12 1 -0.10 0.06 -0.06 -0.10 0.06 -0.06 0.26 0.01 -0.27 13 1 -0.20 0.07 -0.02 -0.20 0.07 -0.02 -0.23 0.15 -0.20 14 8 -0.02 -0.00 0.04 -0.02 -0.00 0.04 -0.01 -0.01 0.03 15 6 -0.00 -0.06 -0.01 0.00 0.05 0.01 -0.00 0.03 0.00 16 6 0.13 -0.12 -0.06 -0.13 0.12 0.06 -0.02 -0.04 -0.00 17 6 -0.04 0.13 0.04 0.04 -0.12 -0.04 0.03 0.06 0.01 18 6 0.15 -0.06 -0.05 -0.15 0.05 0.05 -0.05 -0.04 0.00 19 6 -0.18 0.15 0.08 0.18 -0.15 -0.08 0.01 0.03 0.00 20 6 0.08 -0.09 -0.04 -0.08 0.08 0.04 -0.03 -0.06 -0.01 21 6 -0.15 0.01 0.04 0.15 -0.01 -0.04 0.05 0.04 -0.00 22 1 0.18 0.11 -0.02 -0.18 -0.11 0.02 -0.08 0.00 0.02 23 1 0.13 0.02 -0.03 -0.13 -0.02 0.03 0.01 0.09 0.02 24 1 0.23 -0.27 -0.12 -0.23 0.27 0.12 0.03 0.01 -0.01 25 1 -0.14 -0.16 0.00 0.15 0.16 -0.00 0.07 -0.00 -0.02 26 1 -0.15 -0.19 -0.00 0.15 0.19 0.00 -0.02 -0.10 -0.02 27 8 -0.01 0.05 0.01 0.01 -0.04 -0.01 0.00 -0.01 -0.00 28 1 0.01 0.00 0.02 -0.01 0.03 0.05 0.02 -0.01 0.01 29 1 -0.02 -0.01 0.01 -0.01 -0.05 0.03 0.06 -0.01 0.01 67 68 69 A A A Frequencies -- 1633.5198 1705.8895 1724.8714 Red. masses -- 5.3002 10.7062 11.5748 Frc consts -- 8.3328 18.3563 20.2898 IR Inten -- 55.8932 305.5926 379.3088 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.00 -0.03 -0.02 -0.00 0.04 -0.03 -0.03 2 6 -0.00 -0.00 0.01 0.21 0.07 -0.47 -0.18 -0.09 0.49 3 6 0.04 -0.01 -0.02 0.02 -0.03 0.07 -0.03 0.04 -0.08 4 6 -0.06 0.02 0.00 -0.06 0.03 -0.04 0.05 -0.03 0.05 5 6 0.06 -0.01 -0.03 0.03 -0.01 0.01 -0.02 0.01 -0.01 6 6 -0.03 0.01 0.01 -0.02 0.02 -0.02 0.02 -0.01 0.03 7 6 0.06 -0.02 -0.00 0.06 -0.03 0.02 -0.05 0.02 -0.02 8 6 -0.06 0.01 0.03 -0.05 0.02 0.00 0.04 -0.02 0.01 9 1 0.08 -0.00 -0.07 0.04 0.01 -0.07 -0.01 -0.02 0.05 10 1 -0.05 0.03 -0.04 -0.06 0.03 -0.02 0.05 -0.02 0.02 11 1 -0.04 0.01 -0.00 -0.02 -0.00 0.03 0.01 0.01 -0.03 12 1 -0.06 -0.00 0.07 0.03 -0.01 0.01 -0.04 0.01 -0.00 13 1 0.06 -0.04 0.05 0.10 -0.03 0.01 -0.09 0.03 0.01 14 8 0.00 0.00 -0.00 -0.13 -0.05 0.31 0.13 0.05 -0.32 15 6 -0.01 0.07 0.02 -0.12 0.48 0.11 -0.17 0.49 0.16 16 6 -0.09 -0.17 -0.01 0.07 -0.04 -0.02 0.09 -0.05 -0.03 17 6 0.13 0.27 0.03 -0.05 -0.04 0.00 -0.05 -0.02 0.01 18 6 -0.20 -0.15 0.02 0.06 0.02 -0.01 0.06 0.02 -0.01 19 6 0.07 0.12 0.01 -0.03 0.01 0.01 -0.03 0.01 0.01 20 6 -0.13 -0.26 -0.02 0.03 0.01 -0.01 0.03 0.00 -0.01 21 6 0.21 0.16 -0.02 -0.08 -0.00 0.02 -0.07 0.01 0.02 22 1 -0.34 0.01 0.09 0.09 0.06 -0.01 0.07 0.06 -0.00 23 1 0.04 0.37 0.07 0.03 0.01 -0.01 0.04 0.02 -0.00 24 1 0.14 0.07 -0.02 0.01 -0.04 -0.01 0.01 -0.03 -0.01 25 1 0.30 -0.01 -0.08 -0.06 -0.01 0.01 -0.06 -0.02 0.01 26 1 -0.08 -0.42 -0.07 -0.01 0.08 0.02 -0.02 0.06 0.02 27 8 0.01 -0.03 -0.01 0.08 -0.31 -0.08 0.09 -0.32 -0.10 28 1 -0.04 0.01 -0.01 -0.08 0.08 0.21 -0.23 0.08 -0.09 29 1 0.03 0.01 -0.01 0.19 -0.20 0.13 0.06 0.09 -0.10 70 71 72 A A A Frequencies -- 3054.8054 3095.4716 3167.7392 Red. masses -- 1.0593 1.1016 1.0863 Frc consts -- 5.8244 6.2189 6.4227 IR Inten -- 9.3351 4.2032 0.2792 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.06 -0.02 -0.08 -0.03 -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 0.01 -0.01 0.01 -0.01 0.00 -0.01 -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 -0.00 0.00 -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 0.00 -0.00 -0.00 0.00 0.00 0.00 17 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 18 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.04 0.01 19 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.04 0.00 20 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.04 -0.01 -0.01 21 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 22 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.03 -0.12 -0.03 23 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.48 0.12 0.15 24 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.48 0.48 -0.01 25 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.11 -0.44 -0.12 26 1 -0.02 0.01 0.01 0.03 -0.01 -0.01 -0.15 0.04 0.05 27 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 28 1 0.29 0.62 -0.16 0.30 0.61 -0.19 0.00 0.00 -0.00 29 1 0.01 -0.42 -0.57 -0.02 0.40 0.57 0.00 0.00 0.01 73 74 75 A A A Frequencies -- 3168.7484 3177.2808 3178.4253 Red. masses -- 1.0865 1.0890 1.0891 Frc consts -- 6.4275 6.4773 6.4828 IR Inten -- 0.1564 8.1672 9.4216 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 -0.01 0.00 0.00 -0.00 -0.01 -0.00 0.02 5 6 0.02 -0.02 0.03 0.00 -0.00 0.00 -0.03 0.02 -0.04 6 6 -0.06 0.02 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 7 6 0.02 0.01 -0.03 -0.00 -0.00 0.00 0.02 0.01 -0.05 8 6 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.01 -0.01 0.02 9 1 -0.08 0.06 -0.11 0.00 -0.00 0.00 -0.15 0.13 -0.22 10 1 -0.19 -0.08 0.41 0.00 0.00 -0.00 -0.27 -0.11 0.59 11 1 0.65 -0.18 -0.12 0.00 -0.00 -0.00 0.02 -0.01 -0.01 12 1 -0.28 0.23 -0.37 -0.00 0.00 -0.00 0.35 -0.29 0.47 13 1 -0.05 -0.02 0.11 -0.00 -0.00 0.00 0.08 0.03 -0.18 14 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 15 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 16 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 17 6 -0.00 0.00 0.00 -0.02 0.01 0.01 -0.00 0.00 0.00 18 6 0.00 -0.00 -0.00 0.01 -0.05 -0.01 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 0.05 -0.01 -0.02 0.00 -0.00 -0.00 21 6 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 22 1 -0.00 0.00 0.00 0.04 -0.18 -0.05 0.00 -0.00 -0.00 23 1 0.00 -0.00 -0.00 -0.61 0.15 0.19 -0.01 0.00 0.00 24 1 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 25 1 -0.00 0.00 0.00 -0.15 0.61 0.17 -0.00 0.01 0.00 26 1 0.00 -0.00 -0.00 0.30 -0.08 -0.09 0.00 -0.00 -0.00 27 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 28 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 1 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.01 76 77 78 A A A Frequencies -- 3186.0146 3187.0515 3195.8609 Red. masses -- 1.0927 1.0929 1.0938 Frc consts -- 6.5350 6.5402 6.5823 IR Inten -- 25.3856 19.7761 13.8551 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 6 -0.00 -0.00 0.00 -0.01 -0.00 0.02 0.00 0.00 -0.00 5 6 -0.00 0.00 -0.00 -0.02 0.02 -0.03 0.00 -0.00 0.00 6 6 -0.00 0.00 0.00 -0.06 0.02 0.01 0.00 -0.00 -0.00 7 6 -0.00 -0.00 0.00 -0.01 -0.01 0.03 0.00 0.00 -0.00 8 6 -0.00 0.00 -0.00 -0.02 0.02 -0.03 -0.00 0.00 -0.00 9 1 0.01 -0.01 0.01 0.23 -0.19 0.32 0.00 -0.00 0.00 10 1 0.00 0.00 -0.01 0.13 0.06 -0.29 -0.00 -0.00 0.00 11 1 0.03 -0.01 -0.00 0.64 -0.18 -0.12 -0.00 0.00 0.00 12 1 0.01 -0.01 0.01 0.22 -0.18 0.30 -0.00 0.00 -0.00 13 1 0.00 0.00 -0.01 0.11 0.04 -0.24 -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 -0.04 0.01 0.01 0.00 -0.00 -0.00 -0.06 0.02 0.02 18 6 0.01 -0.02 -0.01 -0.00 0.00 0.00 -0.01 0.04 0.01 19 6 -0.04 -0.04 0.00 0.00 0.00 -0.00 0.02 0.01 -0.00 20 6 -0.04 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 21 6 0.01 -0.02 -0.01 -0.00 0.00 0.00 -0.00 0.02 0.01 22 1 -0.06 0.23 0.07 0.00 -0.01 -0.00 0.06 -0.25 -0.07 23 1 0.40 -0.10 -0.12 -0.02 0.00 0.00 -0.03 0.01 0.01 24 1 0.47 0.47 -0.01 -0.02 -0.02 0.00 -0.17 -0.16 0.01 25 1 -0.06 0.25 0.07 0.00 -0.01 -0.00 0.11 -0.47 -0.13 26 1 0.44 -0.12 -0.13 -0.02 0.00 0.01 0.73 -0.19 -0.22 27 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 28 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 29 1 -0.00 -0.01 -0.01 -0.00 0.01 0.01 -0.00 -0.02 -0.02 79 80 81 A A A Frequencies -- 3197.2259 3200.5689 3200.6303 Red. masses -- 1.0933 1.0938 1.0939 Frc consts -- 6.5847 6.6016 6.6026 IR Inten -- 10.9638 12.7316 1.7810 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 2 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 4 6 0.01 0.00 -0.03 -0.02 -0.01 0.04 0.03 0.01 -0.05 5 6 -0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.02 6 6 0.02 -0.01 -0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 7 6 0.02 0.01 -0.04 0.00 0.00 -0.01 -0.01 -0.00 0.01 8 6 -0.04 0.03 -0.05 -0.01 0.01 -0.01 0.01 -0.01 0.01 9 1 0.42 -0.35 0.59 0.07 -0.06 0.10 -0.09 0.07 -0.12 10 1 -0.19 -0.08 0.40 -0.05 -0.02 0.11 0.06 0.02 -0.13 11 1 -0.17 0.05 0.03 -0.11 0.03 0.02 0.13 -0.04 -0.02 12 1 0.01 -0.01 0.01 -0.12 0.10 -0.16 0.14 -0.12 0.19 13 1 -0.14 -0.05 0.29 0.23 0.09 -0.49 -0.28 -0.11 0.60 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 -0.01 0.00 0.00 -0.01 0.00 0.00 18 6 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 19 6 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.01 0.01 -0.00 20 6 -0.00 0.00 0.00 0.02 -0.00 -0.01 0.02 -0.00 -0.01 21 6 -0.00 0.00 0.00 0.01 -0.06 -0.02 0.01 -0.05 -0.01 22 1 0.00 -0.00 -0.00 -0.15 0.65 0.18 -0.12 0.54 0.15 23 1 0.00 -0.00 -0.00 -0.24 0.06 0.07 -0.20 0.05 0.06 24 1 0.00 0.00 -0.00 -0.09 -0.09 0.00 -0.07 -0.07 0.00 25 1 -0.00 0.00 0.00 0.03 -0.10 -0.03 0.02 -0.09 -0.03 26 1 -0.01 0.00 0.00 0.11 -0.03 -0.03 0.09 -0.02 -0.03 27 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 28 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 29 1 -0.00 0.01 0.01 -0.00 -0.00 -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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 27 has atomic number 8 and mass 15.99491 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Molecular mass: 224.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1555.170383 8213.263650 8754.264196 X 0.999992 0.002856 -0.002949 Y -0.002917 0.999782 -0.020693 Z 0.002889 0.020702 0.999782 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05569 0.01055 0.00989 Rotational constants (GHZ): 1.16048 0.21973 0.20616 Zero-point vibrational energy 599000.3 (Joules/Mol) 143.16451 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 22.33 46.62 49.07 85.10 152.89 (Kelvin) 209.96 219.14 260.81 332.66 434.37 542.43 590.19 591.78 609.08 628.00 657.48 685.84 832.33 858.05 897.64 910.10 911.03 1006.03 1009.10 1013.80 1085.82 1107.00 1117.09 1234.13 1235.86 1241.68 1342.79 1375.32 1390.15 1432.51 1433.91 1440.17 1460.72 1462.95 1465.63 1466.23 1495.42 1506.50 1524.05 1590.52 1592.66 1693.10 1701.87 1703.16 1724.94 1731.41 1756.51 1857.30 1904.21 1917.29 1917.55 1951.41 1953.28 2090.96 2132.03 2132.55 2195.03 2196.31 2323.49 2323.89 2349.14 2350.27 2454.39 2481.71 4395.18 4453.69 4557.67 4559.12 4571.40 4573.05 4583.96 4585.46 4598.13 4600.09 4604.90 4604.99 Zero-point correction= 0.228147 (Hartree/Particle) Thermal correction to Energy= 0.242256 Thermal correction to Enthalpy= 0.243200 Thermal correction to Gibbs Free Energy= 0.184015 Sum of electronic and zero-point Energies= -729.265585 Sum of electronic and thermal Energies= -729.251476 Sum of electronic and thermal Enthalpies= -729.250532 Sum of electronic and thermal Free Energies= -729.309717 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 152.018 54.237 124.566 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.123 Rotational 0.889 2.981 33.080 Vibrational 150.241 48.275 49.362 Vibration 1 0.593 1.986 7.138 Vibration 2 0.594 1.983 5.677 Vibration 3 0.594 1.983 5.575 Vibration 4 0.597 1.974 4.486 Vibration 5 0.605 1.944 3.336 Vibration 6 0.617 1.907 2.725 Vibration 7 0.619 1.900 2.643 Vibration 8 0.630 1.865 2.315 Vibration 9 0.653 1.793 1.870 Vibration 10 0.694 1.670 1.406 Vibration 11 0.748 1.519 1.051 Vibration 12 0.774 1.448 0.926 Vibration 13 0.775 1.446 0.922 Vibration 14 0.785 1.420 0.881 Vibration 15 0.797 1.391 0.838 Vibration 16 0.815 1.345 0.775 Vibration 17 0.833 1.302 0.719 Vibration 18 0.935 1.078 0.488 Vibration 19 0.954 1.040 0.456 Q Log10(Q) Ln(Q) Total Bot 0.228584D-84 -84.640955 -194.893000 Total V=0 0.199234D+21 20.299363 46.741010 Vib (Bot) 0.458009D-99 -99.339126 -228.736791 Vib (Bot) 1 0.133481D+02 1.125421 2.591377 Vib (Bot) 2 0.638867D+01 0.805410 1.854526 Vib (Bot) 3 0.606972D+01 0.783169 1.803313 Vib (Bot) 4 0.349186D+01 0.543057 1.250436 Vib (Bot) 5 0.192894D+01 0.285319 0.656972 Vib (Bot) 6 0.139112D+01 0.143365 0.330111 Vib (Bot) 7 0.133042D+01 0.123988 0.285494 Vib (Bot) 8 0.110753D+01 0.044357 0.102136 Vib (Bot) 9 0.851401D+00 -0.069866 -0.160872 Vib (Bot) 10 0.629256D+00 -0.201173 -0.463218 Vib (Bot) 11 0.480576D+00 -0.318238 -0.732770 Vib (Bot) 12 0.431242D+00 -0.365279 -0.841085 Vib (Bot) 13 0.429720D+00 -0.366815 -0.844622 Vib (Bot) 14 0.413723D+00 -0.383290 -0.882559 Vib (Bot) 15 0.397158D+00 -0.401036 -0.923420 Vib (Bot) 16 0.373138D+00 -0.428131 -0.985808 Vib (Bot) 17 0.351855D+00 -0.453637 -1.044537 Vib (Bot) 18 0.263807D+00 -0.578713 -1.332537 Vib (Bot) 19 0.251313D+00 -0.599784 -1.381054 Vib (V=0) 0.399200D+06 5.601191 12.897219 Vib (V=0) 1 0.138575D+02 1.141685 2.628826 Vib (V=0) 2 0.690821D+01 0.839365 1.932710 Vib (V=0) 3 0.659028D+01 0.818904 1.885596 Vib (V=0) 4 0.402748D+01 0.605033 1.393141 Vib (V=0) 5 0.249269D+01 0.396669 0.913363 Vib (V=0) 6 0.197825D+01 0.296281 0.682213 Vib (V=0) 7 0.192127D+01 0.283589 0.652988 Vib (V=0) 8 0.171517D+01 0.234306 0.539510 Vib (V=0) 9 0.148736D+01 0.172417 0.397004 Vib (V=0) 10 0.130372D+01 0.115184 0.265220 Vib (V=0) 11 0.119351D+01 0.076825 0.176897 Vib (V=0) 12 0.116028D+01 0.064563 0.148662 Vib (V=0) 13 0.115929D+01 0.064191 0.147805 Vib (V=0) 14 0.114897D+01 0.060310 0.138869 Vib (V=0) 15 0.113854D+01 0.056349 0.129748 Vib (V=0) 16 0.112388D+01 0.050722 0.116791 Vib (V=0) 17 0.111139D+01 0.045868 0.105614 Vib (V=0) 18 0.106533D+01 0.027483 0.063281 Vib (V=0) 19 0.105961D+01 0.025144 0.057897 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.131847D+09 8.120069 18.697151 Rotational 0.378532D+07 6.578102 15.146640 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002496 0.000009049 -0.000011396 2 6 -0.000015370 -0.000006718 0.000006621 3 6 0.000006878 -0.000000810 0.000000754 4 6 -0.000000343 -0.000000488 -0.000003625 5 6 0.000001881 0.000001262 -0.000001407 6 6 0.000001581 0.000000948 -0.000003079 7 6 0.000001436 0.000001163 0.000000927 8 6 -0.000003968 0.000002860 -0.000001981 9 1 0.000000069 -0.000000287 0.000000061 10 1 0.000000281 0.000002080 -0.000002437 11 1 0.000001523 0.000001734 -0.000002444 12 1 0.000002225 -0.000000457 -0.000001353 13 1 0.000000972 -0.000000039 -0.000000426 14 8 0.000008923 0.000000175 -0.000003265 15 6 -0.000001226 0.000000942 0.000007037 16 6 0.000002389 0.000000152 0.000002780 17 6 -0.000000240 0.000003395 -0.000002708 18 6 -0.000003969 -0.000002436 -0.000000421 19 6 0.000003214 -0.000003099 0.000003108 20 6 0.000000550 0.000001613 0.000001127 21 6 -0.000003486 -0.000002036 0.000002752 22 1 -0.000000339 -0.000000746 0.000002537 23 1 -0.000000982 -0.000001701 0.000003439 24 1 0.000000379 -0.000001515 0.000001532 25 1 0.000001106 -0.000000775 -0.000000319 26 1 -0.000001102 -0.000002782 0.000002273 27 8 -0.000000389 -0.000001053 -0.000001693 28 1 -0.000002337 -0.000003335 -0.000003724 29 1 0.000002837 0.000002905 0.000005332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015370 RMS 0.000003498 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009362 RMS 0.000002180 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 --- 0.00087 0.00259 0.00374 0.00621 0.01475 Eigenvalues --- 0.01492 0.01703 0.01706 0.01758 0.01761 Eigenvalues --- 0.02166 0.02174 0.02329 0.02338 0.02496 Eigenvalues --- 0.02503 0.02701 0.02708 0.02827 0.02835 Eigenvalues --- 0.02841 0.02853 0.03443 0.03712 0.04318 Eigenvalues --- 0.04725 0.07784 0.10781 0.10832 0.10861 Eigenvalues --- 0.11276 0.11356 0.11829 0.11868 0.12410 Eigenvalues --- 0.12424 0.12718 0.12727 0.15798 0.18271 Eigenvalues --- 0.18450 0.19139 0.19253 0.19475 0.19625 Eigenvalues --- 0.19634 0.19812 0.20151 0.21930 0.24410 Eigenvalues --- 0.25475 0.27654 0.28036 0.31675 0.31958 Eigenvalues --- 0.33011 0.33579 0.33942 0.34200 0.35560 Eigenvalues --- 0.35584 0.35611 0.35618 0.35819 0.35834 Eigenvalues --- 0.36502 0.36574 0.36713 0.36727 0.40996 Eigenvalues --- 0.41099 0.41541 0.41654 0.45352 0.45388 Eigenvalues --- 0.45778 0.45824 0.50231 0.50272 0.78922 Eigenvalues --- 0.79686 Angle between quadratic step and forces= 75.35 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00044620 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88797 0.00000 0.00000 0.00002 0.00002 2.88799 R2 2.87768 -0.00000 0.00000 -0.00002 -0.00002 2.87766 R3 2.06420 -0.00000 0.00000 -0.00001 -0.00001 2.06419 R4 2.06377 -0.00000 0.00000 -0.00000 -0.00000 2.06377 R5 2.82323 0.00000 0.00000 0.00002 0.00002 2.82325 R6 2.30004 -0.00001 0.00000 -0.00002 -0.00002 2.30003 R7 2.64683 -0.00000 0.00000 -0.00001 -0.00001 2.64682 R8 2.64439 -0.00000 0.00000 -0.00001 -0.00001 2.64438 R9 2.62001 0.00000 0.00000 0.00000 0.00000 2.62002 R10 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R11 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R12 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R13 2.62928 -0.00000 0.00000 -0.00000 -0.00000 2.62927 R14 2.04742 0.00000 0.00000 0.00000 0.00000 2.04742 R15 2.62700 0.00000 0.00000 0.00001 0.00001 2.62701 R16 2.04664 0.00000 0.00000 0.00000 0.00000 2.04664 R17 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R18 2.81864 0.00000 0.00000 0.00000 0.00000 2.81865 R19 2.30263 -0.00000 0.00000 0.00000 0.00000 2.30263 R20 2.64365 0.00000 0.00000 -0.00000 -0.00000 2.64364 R21 2.64693 -0.00000 0.00000 0.00000 0.00000 2.64693 R22 2.62680 0.00000 0.00000 0.00001 0.00001 2.62681 R23 2.04471 -0.00000 0.00000 0.00000 0.00000 2.04471 R24 2.62900 -0.00000 0.00000 -0.00001 -0.00001 2.62899 R25 2.04671 -0.00000 0.00000 0.00000 0.00000 2.04671 R26 2.63480 0.00000 0.00000 0.00001 0.00001 2.63481 R27 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 R28 2.61959 -0.00000 0.00000 -0.00001 -0.00001 2.61958 R29 2.04705 -0.00000 0.00000 -0.00000 -0.00000 2.04705 R30 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 A1 1.96882 -0.00001 0.00000 -0.00004 -0.00004 1.96878 A2 1.89063 0.00001 0.00000 0.00007 0.00007 1.89070 A3 1.91484 -0.00000 0.00000 -0.00007 -0.00007 1.91477 A4 1.87099 -0.00000 0.00000 0.00001 0.00001 1.87100 A5 1.94462 0.00001 0.00000 0.00006 0.00006 1.94467 A6 1.86999 -0.00000 0.00000 -0.00002 -0.00002 1.86997 A7 2.06440 0.00000 0.00000 0.00000 0.00000 2.06441 A8 2.10295 0.00000 0.00000 0.00000 0.00000 2.10296 A9 2.11576 -0.00000 0.00000 -0.00001 -0.00001 2.11576 A10 2.06454 -0.00000 0.00000 -0.00002 -0.00002 2.06453 A11 2.13982 0.00000 0.00000 0.00001 0.00001 2.13984 A12 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A13 2.10275 0.00000 0.00000 0.00000 0.00000 2.10275 A14 2.07179 -0.00000 0.00000 -0.00000 -0.00000 2.07179 A15 2.10864 0.00000 0.00000 0.00000 0.00000 2.10864 A16 2.09441 0.00000 0.00000 -0.00000 -0.00000 2.09441 A17 2.09329 0.00000 0.00000 0.00000 0.00000 2.09329 A18 2.09548 -0.00000 0.00000 -0.00000 -0.00000 2.09548 A19 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09459 A20 2.09467 0.00000 0.00000 0.00000 0.00000 2.09467 A21 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A22 2.09521 0.00000 0.00000 0.00000 0.00000 2.09521 A23 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A24 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A25 2.10058 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A26 2.10636 0.00000 0.00000 0.00001 0.00001 2.10637 A27 2.07623 -0.00000 0.00000 -0.00001 -0.00001 2.07623 A28 2.09002 0.00001 0.00000 0.00002 0.00002 2.09004 A29 2.07895 -0.00000 0.00000 -0.00001 -0.00001 2.07894 A30 2.11409 -0.00000 0.00000 -0.00001 -0.00001 2.11408 A31 2.13993 0.00001 0.00000 0.00004 0.00004 2.13997 A32 2.06642 -0.00001 0.00000 -0.00003 -0.00003 2.06640 A33 2.07683 -0.00000 0.00000 -0.00001 -0.00001 2.07682 A34 2.10227 0.00000 0.00000 0.00000 0.00000 2.10227 A35 2.10755 0.00000 0.00000 0.00003 0.00003 2.10758 A36 2.07336 -0.00000 0.00000 -0.00003 -0.00003 2.07333 A37 2.09486 0.00000 0.00000 0.00001 0.00001 2.09487 A38 2.09152 -0.00000 0.00000 -0.00001 -0.00001 2.09151 A39 2.09680 -0.00000 0.00000 0.00000 0.00000 2.09680 A40 2.09412 -0.00000 0.00000 -0.00001 -0.00001 2.09412 A41 2.09411 0.00000 0.00000 0.00000 0.00000 2.09412 A42 2.09495 0.00000 0.00000 0.00000 0.00000 2.09495 A43 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A44 2.09523 -0.00000 0.00000 -0.00000 -0.00000 2.09523 A45 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A46 2.10404 0.00000 0.00000 0.00001 0.00001 2.10405 A47 2.07027 -0.00000 0.00000 -0.00002 -0.00002 2.07025 A48 2.10887 0.00000 0.00000 0.00001 0.00001 2.10888 D1 3.11105 0.00000 0.00000 -0.00010 -0.00010 3.11095 D2 -0.04274 0.00000 0.00000 -0.00012 -0.00012 -0.04286 D3 -1.10389 0.00000 0.00000 -0.00007 -0.00007 -1.10396 D4 2.02550 -0.00000 0.00000 -0.00009 -0.00009 2.02542 D5 0.93198 -0.00000 0.00000 -0.00009 -0.00009 0.93189 D6 -2.22181 -0.00000 0.00000 -0.00011 -0.00011 -2.22192 D7 -1.40315 0.00000 0.00000 0.00033 0.00033 -1.40282 D8 1.75536 0.00000 0.00000 0.00031 0.00031 1.75568 D9 2.80036 -0.00000 0.00000 0.00026 0.00026 2.80062 D10 -0.32431 0.00000 0.00000 0.00024 0.00024 -0.32407 D11 0.75960 -0.00000 0.00000 0.00024 0.00024 0.75984 D12 -2.36508 -0.00000 0.00000 0.00023 0.00023 -2.36485 D13 -3.11828 -0.00000 0.00000 0.00016 0.00016 -3.11812 D14 0.02590 0.00000 0.00000 0.00021 0.00021 0.02611 D15 0.03561 0.00000 0.00000 0.00018 0.00018 0.03578 D16 -3.10340 0.00000 0.00000 0.00022 0.00022 -3.10317 D17 -3.14095 0.00000 0.00000 0.00005 0.00005 -3.14090 D18 0.00047 0.00000 0.00000 0.00005 0.00005 0.00052 D19 -0.00185 0.00000 0.00000 0.00001 0.00001 -0.00185 D20 3.13957 -0.00000 0.00000 -0.00000 -0.00000 3.13957 D21 3.13886 -0.00000 0.00000 -0.00008 -0.00008 3.13879 D22 0.00243 -0.00000 0.00000 -0.00008 -0.00008 0.00234 D23 -0.00012 -0.00000 0.00000 -0.00003 -0.00003 -0.00015 D24 -3.13656 -0.00000 0.00000 -0.00003 -0.00003 -3.13659 D25 0.00197 0.00000 0.00000 0.00002 0.00002 0.00199 D26 -3.14037 0.00000 0.00000 0.00002 0.00002 -3.14035 D27 -3.13945 0.00000 0.00000 0.00003 0.00003 -3.13942 D28 0.00140 0.00000 0.00000 0.00003 0.00003 0.00143 D29 -0.00010 -0.00000 0.00000 -0.00002 -0.00002 -0.00012 D30 3.14057 -0.00000 0.00000 -0.00002 -0.00002 3.14055 D31 -3.14094 -0.00000 0.00000 -0.00003 -0.00003 -3.14097 D32 -0.00027 -0.00000 0.00000 -0.00003 -0.00003 -0.00030 D33 -0.00187 0.00000 0.00000 0.00000 0.00000 -0.00187 D34 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D35 3.14064 0.00000 0.00000 0.00000 0.00000 3.14065 D36 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D37 0.00198 0.00000 0.00000 0.00002 0.00002 0.00200 D38 3.13851 0.00000 0.00000 0.00003 0.00003 3.13853 D39 -3.13900 0.00000 0.00000 0.00002 0.00002 -3.13898 D40 -0.00248 0.00000 0.00000 0.00003 0.00003 -0.00245 D41 0.00792 -0.00000 0.00000 -0.00064 -0.00064 0.00728 D42 -3.13355 -0.00000 0.00000 -0.00059 -0.00059 -3.13415 D43 3.13224 -0.00000 0.00000 -0.00062 -0.00062 3.13162 D44 -0.00923 -0.00000 0.00000 -0.00058 -0.00058 -0.00981 D45 -3.14140 0.00000 0.00000 0.00009 0.00009 -3.14131 D46 0.00559 0.00000 0.00000 0.00008 0.00008 0.00568 D47 0.00007 0.00000 0.00000 0.00005 0.00005 0.00012 D48 -3.13612 0.00000 0.00000 0.00004 0.00004 -3.13608 D49 3.14019 -0.00000 0.00000 -0.00004 -0.00004 3.14015 D50 -0.00383 -0.00000 0.00000 -0.00004 -0.00004 -0.00387 D51 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D52 3.13788 -0.00000 0.00000 0.00000 0.00000 3.13789 D53 0.00146 -0.00000 0.00000 -0.00006 -0.00006 0.00141 D54 -3.13889 -0.00000 0.00000 -0.00006 -0.00006 -3.13895 D55 3.13776 -0.00000 0.00000 -0.00005 -0.00005 3.13772 D56 -0.00260 -0.00000 0.00000 -0.00004 -0.00004 -0.00264 D57 -0.00179 -0.00000 0.00000 0.00001 0.00001 -0.00178 D58 3.14102 0.00000 0.00000 0.00002 0.00002 3.14104 D59 3.13856 -0.00000 0.00000 0.00001 0.00001 3.13857 D60 -0.00181 0.00000 0.00000 0.00002 0.00002 -0.00179 D61 0.00058 0.00000 0.00000 0.00004 0.00004 0.00062 D62 -3.13937 0.00000 0.00000 0.00004 0.00004 -3.13933 D63 3.14096 0.00000 0.00000 0.00003 0.00003 3.14099 D64 0.00101 0.00000 0.00000 0.00003 0.00003 0.00104 D65 0.00096 -0.00000 0.00000 -0.00004 -0.00004 0.00092 D66 -3.13815 -0.00000 0.00000 -0.00004 -0.00004 -3.13820 D67 3.14092 -0.00000 0.00000 -0.00005 -0.00005 3.14087 D68 0.00180 -0.00000 0.00000 -0.00005 -0.00005 0.00175 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002192 0.001800 NO RMS Displacement 0.000446 0.001200 YES Predicted change in Energy=-4.959519D-09 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5283 -DE/DX = 0.0 ! ! R2 R(1,15) 1.5228 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0923 -DE/DX = 0.0 ! ! R4 R(1,29) 1.0921 -DE/DX = 0.0 ! ! R5 R(2,3) 1.494 -DE/DX = 0.0 ! ! R6 R(2,14) 1.2171 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4006 -DE/DX = 0.0 ! ! R8 R(3,8) 1.3993 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3865 -DE/DX = 0.0 ! ! R10 R(4,13) 1.082 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3941 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0832 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3914 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0834 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3902 -DE/DX = 0.0 ! ! R16 R(7,10) 1.083 -DE/DX = 0.0 ! ! R17 R(8,9) 1.082 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4916 -DE/DX = 0.0 ! ! R19 R(15,27) 1.2185 -DE/DX = 0.0 ! ! R20 R(16,17) 1.399 -DE/DX = 0.0 ! ! R21 R(16,21) 1.4007 -DE/DX = 0.0 ! ! R22 R(17,18) 1.39 -DE/DX = 0.0 ! ! R23 R(17,26) 1.082 -DE/DX = 0.0 ! ! R24 R(18,19) 1.3912 -DE/DX = 0.0 ! ! R25 R(18,25) 1.0831 -DE/DX = 0.0 ! ! R26 R(19,20) 1.3943 -DE/DX = 0.0 ! ! R27 R(19,24) 1.0835 -DE/DX = 0.0 ! ! R28 R(20,21) 1.3862 -DE/DX = 0.0 ! ! R29 R(20,23) 1.0833 -DE/DX = 0.0 ! ! R30 R(21,22) 1.082 -DE/DX = 0.0 ! ! A1 A(2,1,15) 112.8029 -DE/DX = 0.0 ! ! A2 A(2,1,28) 108.3293 -DE/DX = 0.0 ! ! A3 A(2,1,29) 109.708 -DE/DX = 0.0 ! ! A4 A(15,1,28) 107.2006 -DE/DX = 0.0 ! ! A5 A(15,1,29) 111.4217 -DE/DX = 0.0 ! ! A6 A(28,1,29) 107.1412 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.2818 -DE/DX = 0.0 ! ! A8 A(1,2,14) 120.4905 -DE/DX = 0.0 ! ! A9 A(3,2,14) 121.2239 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.2886 -DE/DX = 0.0 ! ! A11 A(2,3,8) 122.6035 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.1077 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.4787 -DE/DX = 0.0 ! ! A14 A(3,4,13) 118.7049 -DE/DX = 0.0 ! ! A15 A(5,4,13) 120.8164 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.001 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.9368 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.0621 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.0114 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.0156 -DE/DX = 0.0 ! ! A21 A(7,6,11) 119.973 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.047 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.1423 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.8107 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.3541 -DE/DX = 0.0 ! ! A26 A(3,8,9) 120.6863 -DE/DX = 0.0 ! ! A27 A(7,8,9) 118.959 -DE/DX = 0.0 ! ! A28 A(1,15,16) 119.7506 -DE/DX = 0.0 ! ! A29 A(1,15,27) 119.1144 -DE/DX = 0.0 ! ! A30 A(16,15,27) 121.1278 -DE/DX = 0.0 ! ! A31 A(15,16,17) 122.6112 -DE/DX = 0.0 ! ! A32 A(15,16,21) 118.3959 -DE/DX = 0.0 ! ! A33 A(17,16,21) 118.9928 -DE/DX = 0.0 ! ! A34 A(16,17,18) 120.4511 -DE/DX = 0.0 ! ! A35 A(16,17,26) 120.7553 -DE/DX = 0.0 ! ! A36 A(18,17,26) 118.7929 -DE/DX = 0.0 ! ! A37 A(17,18,19) 120.0272 -DE/DX = 0.0 ! ! A38 A(17,18,25) 119.8348 -DE/DX = 0.0 ! ! A39 A(19,18,25) 120.1379 -DE/DX = 0.0 ! ! A40 A(18,19,20) 119.984 -DE/DX = 0.0 ! ! A41 A(18,19,24) 119.9841 -DE/DX = 0.0 ! ! A42 A(20,19,24) 120.0319 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9916 -DE/DX = 0.0 ! ! A44 A(19,20,23) 120.0476 -DE/DX = 0.0 ! ! A45 A(21,20,23) 119.9607 -DE/DX = 0.0 ! ! A46 A(16,21,20) 120.5532 -DE/DX = 0.0 ! ! A47 A(16,21,22) 118.6166 -DE/DX = 0.0 ! ! A48 A(20,21,22) 120.8301 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 178.2442 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -2.4558 -DE/DX = 0.0 ! ! D3 D(28,1,2,3) -63.2522 -DE/DX = 0.0 ! ! D4 D(28,1,2,14) 116.0478 -DE/DX = 0.0 ! ! D5 D(29,1,2,3) 53.3933 -DE/DX = 0.0 ! ! D6 D(29,1,2,14) -127.3067 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) -80.3757 -DE/DX = 0.0 ! ! D8 D(2,1,15,27) 100.5928 -DE/DX = 0.0 ! ! D9 D(28,1,15,16) 160.4637 -DE/DX = 0.0 ! ! D10 D(28,1,15,27) -18.5677 -DE/DX = 0.0 ! ! D11 D(29,1,15,16) 43.5356 -DE/DX = 0.0 ! ! D12 D(29,1,15,27) -135.4959 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -178.6551 -DE/DX = 0.0 ! ! D14 D(1,2,3,8) 1.4959 -DE/DX = 0.0 ! ! D15 D(14,2,3,4) 2.0503 -DE/DX = 0.0 ! ! D16 D(14,2,3,8) -177.7987 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -179.9603 -DE/DX = 0.0 ! ! D18 D(2,3,4,13) 0.0295 -DE/DX = 0.0 ! ! D19 D(8,3,4,5) -0.1058 -DE/DX = 0.0 ! ! D20 D(8,3,4,13) 179.884 -DE/DX = 0.0 ! ! D21 D(2,3,8,7) 179.8392 -DE/DX = 0.0 ! ! D22 D(2,3,8,9) 0.1343 -DE/DX = 0.0 ! ! D23 D(4,3,8,7) -0.0086 -DE/DX = 0.0 ! ! D24 D(4,3,8,9) -179.7136 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 0.1139 -DE/DX = 0.0 ! ! D26 D(3,4,5,12) -179.9286 -DE/DX = 0.0 ! ! D27 D(13,4,5,6) -179.8757 -DE/DX = 0.0 ! ! D28 D(13,4,5,12) 0.0818 -DE/DX = 0.0 ! ! D29 D(4,5,6,7) -0.0068 -DE/DX = 0.0 ! ! D30 D(4,5,6,11) 179.9402 -DE/DX = 0.0 ! ! D31 D(12,5,6,7) -179.9643 -DE/DX = 0.0 ! ! D32 D(12,5,6,11) -0.0173 -DE/DX = 0.0 ! ! D33 D(5,6,7,8) -0.1072 -DE/DX = 0.0 ! ! D34 D(5,6,7,10) 179.8577 -DE/DX = 0.0 ! ! D35 D(11,6,7,8) 179.9458 -DE/DX = 0.0 ! ! D36 D(11,6,7,10) -0.0893 -DE/DX = 0.0 ! ! D37 D(6,7,8,3) 0.1147 -DE/DX = 0.0 ! ! D38 D(6,7,8,9) 179.8247 -DE/DX = 0.0 ! ! D39 D(10,7,8,3) -179.8503 -DE/DX = 0.0 ! ! D40 D(10,7,8,9) -0.1403 -DE/DX = 0.0 ! ! D41 D(1,15,16,17) 0.4172 -DE/DX = 0.0 ! ! D42 D(1,15,16,21) -179.5733 -DE/DX = 0.0 ! ! D43 D(27,15,16,17) 179.4287 -DE/DX = 0.0 ! ! D44 D(27,15,16,21) -0.5618 -DE/DX = 0.0 ! ! D45 D(15,16,17,18) -179.9836 -DE/DX = 0.0 ! ! D46 D(15,16,17,26) 0.3252 -DE/DX = 0.0 ! ! D47 D(21,16,17,18) 0.0069 -DE/DX = 0.0 ! ! D48 D(21,16,17,26) -179.6844 -DE/DX = 0.0 ! ! D49 D(15,16,21,20) 179.9171 -DE/DX = 0.0 ! ! D50 D(15,16,21,22) -0.2215 -DE/DX = 0.0 ! ! D51 D(17,16,21,20) -0.0737 -DE/DX = 0.0 ! ! D52 D(17,16,21,22) 179.7876 -DE/DX = 0.0 ! ! D53 D(16,17,18,19) 0.0806 -DE/DX = 0.0 ! ! D54 D(16,17,18,25) -179.8486 -DE/DX = 0.0 ! ! D55 D(26,17,18,19) 179.7779 -DE/DX = 0.0 ! ! D56 D(26,17,18,25) -0.1513 -DE/DX = 0.0 ! ! D57 D(17,18,19,20) -0.1019 -DE/DX = 0.0 ! ! D58 D(17,18,19,24) 179.9682 -DE/DX = 0.0 ! ! D59 D(25,18,19,20) 179.827 -DE/DX = 0.0 ! ! D60 D(25,18,19,24) -0.1028 -DE/DX = 0.0 ! ! D61 D(18,19,20,21) 0.0355 -DE/DX = 0.0 ! ! D62 D(18,19,20,23) -179.8701 -DE/DX = 0.0 ! ! D63 D(24,19,20,21) 179.9652 -DE/DX = 0.0 ! ! D64 D(24,19,20,23) 0.0597 -DE/DX = 0.0 ! ! D65 D(19,20,21,16) 0.0528 -DE/DX = 0.0 ! ! D66 D(19,20,21,22) -179.8054 -DE/DX = 0.0 ! ! D67 D(23,20,21,16) 179.9585 -DE/DX = 0.0 ! ! D68 D(23,20,21,22) 0.1002 -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 0.232304D+01 0.590457D+01 0.196955D+02 x 0.168926D+01 0.429367D+01 0.143221D+02 y -0.158717D+01 -0.403417D+01 -0.134565D+02 z 0.154292D+00 0.392170D+00 0.130814D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.224825D+03 0.333157D+02 0.370687D+02 aniso 0.108544D+03 0.160846D+02 0.178965D+02 xx 0.271228D+03 0.401918D+02 0.447194D+02 yx 0.185769D+02 0.275281D+01 0.306291D+01 yy 0.199668D+03 0.295877D+02 0.329208D+02 zx 0.438295D+02 0.649486D+01 0.722651D+01 zy -0.651622D+01 -0.965604D+00 -0.107438D+01 zz 0.203581D+03 0.301675D+02 0.335659D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.07090729 0.03313240 -0.10208299 6 -2.00515072 2.03566089 0.04011438 6 -1.79931696 4.03757882 2.02015891 6 -3.72916703 5.84147025 2.18553900 6 -3.62436923 7.73804496 3.99011591 6 -1.58552303 7.86201044 5.65398779 6 0.34427831 6.08253741 5.50414801 6 0.23937653 4.17728785 3.69855443 1 1.76085425 2.81422053 3.60800982 1 1.93218532 6.17763666 6.79187702 1 -1.50229216 9.34496669 7.06318270 1 -5.12703114 9.12325960 4.10464380 1 -5.29794429 5.72394303 0.87930800 8 -3.76228396 2.00240529 -1.44365285 6 -0.41383525 -1.93278575 -2.14688916 6 -2.19840940 -4.05714306 -1.64973956 6 -3.48748077 -4.32813938 0.64235989 6 -5.13188737 -6.34240203 1.01484758 6 -5.50315622 -8.10846667 -0.89690612 6 -4.22835000 -7.85559884 -3.18887358 6 -2.59050105 -5.84540302 -3.56144375 1 -1.59260945 -5.62102863 -5.33200968 1 -4.51896247 -9.22743748 -4.68019385 1 -6.78445223 -9.67856514 -0.60478218 1 -6.12377018 -6.53132366 2.79515062 1 -3.23217215 -2.97300406 2.15208205 8 0.69630340 -1.75625890 -4.15649678 1 1.84853329 0.97316661 -0.56823634 1 0.31577017 -0.84826476 1.74787066 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.232304D+01 0.590457D+01 0.196955D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.232304D+01 0.590457D+01 0.196955D+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 0.224825D+03 0.333157D+02 0.370687D+02 aniso 0.108544D+03 0.160846D+02 0.178965D+02 xx 0.200930D+03 0.297748D+02 0.331289D+02 yx 0.250001D+02 0.370463D+01 0.412196D+01 yy 0.249655D+03 0.369950D+02 0.411625D+02 zx 0.791880D+00 0.117345D+00 0.130563D+00 zy 0.520334D+02 0.771056D+01 0.857915D+01 zz 0.223891D+03 0.331772D+02 0.369147D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C15H12O2\BESSELMAN\21-M ar-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C15H12O2 diketone C1 (chloroform)\\0,1\C,-0.0121969326 ,0.0642474638,-0.0188944439\C,-0.0176403015,0.096848061,1.5089947803\C ,1.2927496873,0.0273631527,2.2231730765\C,1.2862617821,0.0285248528,3. 6237983974\C,2.4762052755,-0.0337728283,4.3326019959\C,3.6909640122,-0 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AND ALL THIS SCIENCE I DON'T UNDERSTAND IT'S JUST MY JOB FIVE DAYS A WEEK -- ELTON JOHN, "ROCKET MAN" Job cpu time: 0 days 4 hours 21 minutes 9.9 seconds. Elapsed time: 0 days 4 hours 22 minutes 5.2 seconds. File lengths (MBytes): RWF= 758 Int= 0 D2E= 0 Chk= 33 Scr= 1 Normal termination of Gaussian 16 at Thu Mar 21 19:22:02 2024.