Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/672912/Gau-10998.inp" -scrdir="/scratch/webmo-13362/672912/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 10999. 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 25-Dec-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 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=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 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=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 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; ------------------------------------------------------- C19H15OCl UW-Bootcamp (4-chlorophenyl)-diphenylmethanol ------------------------------------------------------- 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 H 7 B7 6 A6 5 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 4 A8 3 D7 0 H 4 B10 3 A9 2 D8 0 H 3 B11 2 A10 7 D9 0 C 1 B12 2 A11 3 D10 0 C 13 B13 1 A12 2 D11 0 C 14 B14 13 A13 1 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 C 13 B17 14 A16 15 D15 0 H 18 B18 13 A17 14 D16 0 H 17 B19 18 A18 13 D17 0 Cl 16 B20 17 A19 18 D18 0 H 15 B21 14 A20 13 D19 0 H 14 B22 13 A21 18 D20 0 C 1 B23 2 A22 3 D21 0 C 24 B24 1 A23 2 D22 0 C 25 B25 24 A24 1 D23 0 C 26 B26 25 A25 24 D24 0 C 27 B27 26 A26 25 D25 0 C 24 B28 25 A27 26 D26 0 H 29 B29 24 A28 25 D27 0 H 28 B30 29 A29 24 D28 0 H 27 B31 28 A30 29 D29 0 H 26 B32 27 A31 28 D30 0 H 25 B33 24 A32 29 D31 0 O 1 B34 2 A33 3 D32 0 H 35 B35 1 A34 2 D33 0 Variables: B1 1.52382 B2 1.34683 B3 1.34166 B4 1.34065 B5 1.34094 B6 1.34217 B7 1.10189 B8 1.10401 B9 1.10385 B10 1.10377 B11 1.10309 B12 1.52847 B13 1.34722 B14 1.34214 B15 1.34136 B16 1.34114 B17 1.34669 B18 1.10246 B19 1.10395 B20 1.72636 B21 1.10399 B22 1.10212 B23 1.57229 B24 1.34735 B25 1.34186 B26 1.34027 B27 1.3407 B28 1.34723 B29 1.10159 B30 1.10403 B31 1.10402 B32 1.10391 B33 1.1019 B34 1.41161 B35 0.93773 A1 119.89458 A2 121.55904 A3 119.96431 A4 119.37689 A5 120.13628 A6 117.74002 A7 119.81452 A8 120.31737 A9 120.09595 A10 120.0212 A11 114.39061 A12 120.60434 A13 121.55491 A14 119.99233 A15 119.46229 A16 117.38347 A17 120.52717 A18 119.4 A19 120.27396 A20 119.37071 A21 120.91851 A22 105.28663 A23 124.51139 A24 121.7999 A25 119.89488 A26 119.29412 A27 117.35802 A28 121.55387 A29 120.03452 A30 120.36295 A31 119.94549 A32 120.22614 A33 104.88094 A34 104.82482 D1 -178.45438 D2 1.24036 D3 0.7876 D4 -0.80259 D5 178.31223 D6 178.42609 D7 179.54478 D8 -179.42515 D9 176.68847 D10 -46.08287 D11 153.58432 D12 178.45665 D13 -0.83591 D14 -0.49781 D15 2.06574 D16 177.56461 D17 -179.75558 D18 179.6532 D19 179.75799 D20 -177.44143 D21 -161.15613 D22 112.92665 D23 157.25105 D24 -0.16122 D25 0.08604 D26 0.21093 D27 179.76052 D28 179.99325 D29 179.87789 D30 -179.98246 D31 179.93321 D32 72.38364 D33 172.8781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5238 estimate D2E/DX2 ! ! R2 R(1,13) 1.5285 estimate D2E/DX2 ! ! R3 R(1,24) 1.5723 estimate D2E/DX2 ! ! R4 R(1,35) 1.4116 estimate D2E/DX2 ! ! R5 R(2,3) 1.3468 estimate D2E/DX2 ! ! R6 R(2,7) 1.3466 estimate D2E/DX2 ! ! R7 R(3,4) 1.3417 estimate D2E/DX2 ! ! R8 R(3,12) 1.1031 estimate D2E/DX2 ! ! R9 R(4,5) 1.3406 estimate D2E/DX2 ! ! R10 R(4,11) 1.1038 estimate D2E/DX2 ! ! R11 R(5,6) 1.3409 estimate D2E/DX2 ! ! R12 R(5,10) 1.1039 estimate D2E/DX2 ! ! R13 R(6,7) 1.3422 estimate D2E/DX2 ! ! R14 R(6,9) 1.104 estimate D2E/DX2 ! ! R15 R(7,8) 1.1019 estimate D2E/DX2 ! ! R16 R(13,14) 1.3472 estimate D2E/DX2 ! ! R17 R(13,18) 1.3467 estimate D2E/DX2 ! ! R18 R(14,15) 1.3421 estimate D2E/DX2 ! ! R19 R(14,23) 1.1021 estimate D2E/DX2 ! ! R20 R(15,16) 1.3414 estimate D2E/DX2 ! ! R21 R(15,22) 1.104 estimate D2E/DX2 ! ! R22 R(16,17) 1.3411 estimate D2E/DX2 ! ! R23 R(16,21) 1.7264 estimate D2E/DX2 ! ! R24 R(17,18) 1.342 estimate D2E/DX2 ! ! R25 R(17,20) 1.104 estimate D2E/DX2 ! ! R26 R(18,19) 1.1025 estimate D2E/DX2 ! ! R27 R(24,25) 1.3473 estimate D2E/DX2 ! ! R28 R(24,29) 1.3472 estimate D2E/DX2 ! ! R29 R(25,26) 1.3419 estimate D2E/DX2 ! ! R30 R(25,34) 1.1019 estimate D2E/DX2 ! ! R31 R(26,27) 1.3403 estimate D2E/DX2 ! ! R32 R(26,33) 1.1039 estimate D2E/DX2 ! ! R33 R(27,28) 1.3407 estimate D2E/DX2 ! ! R34 R(27,32) 1.104 estimate D2E/DX2 ! ! R35 R(28,29) 1.3425 estimate D2E/DX2 ! ! R36 R(28,31) 1.104 estimate D2E/DX2 ! ! R37 R(29,30) 1.1016 estimate D2E/DX2 ! ! R38 R(35,36) 0.9377 estimate D2E/DX2 ! ! A1 A(2,1,13) 114.3906 estimate D2E/DX2 ! ! A2 A(2,1,24) 105.2866 estimate D2E/DX2 ! ! A3 A(2,1,35) 104.8809 estimate D2E/DX2 ! ! A4 A(13,1,24) 105.2734 estimate D2E/DX2 ! ! A5 A(13,1,35) 108.2699 estimate D2E/DX2 ! ! A6 A(24,1,35) 119.098 estimate D2E/DX2 ! ! A7 A(1,2,3) 119.8946 estimate D2E/DX2 ! ! A8 A(1,2,7) 122.4085 estimate D2E/DX2 ! ! A9 A(3,2,7) 117.5219 estimate D2E/DX2 ! ! A10 A(2,3,4) 121.559 estimate D2E/DX2 ! ! A11 A(2,3,12) 120.0212 estimate D2E/DX2 ! ! A12 A(4,3,12) 118.4196 estimate D2E/DX2 ! ! A13 A(3,4,5) 119.9643 estimate D2E/DX2 ! ! A14 A(3,4,11) 120.096 estimate D2E/DX2 ! ! A15 A(5,4,11) 119.9364 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.3769 estimate D2E/DX2 ! ! A17 A(4,5,10) 120.3174 estimate D2E/DX2 ! ! A18 A(6,5,10) 120.294 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.1363 estimate D2E/DX2 ! ! A20 A(5,6,9) 119.8145 estimate D2E/DX2 ! ! A21 A(7,6,9) 120.0447 estimate D2E/DX2 ! ! A22 A(2,7,6) 121.3609 estimate D2E/DX2 ! ! A23 A(2,7,8) 120.8974 estimate D2E/DX2 ! ! A24 A(6,7,8) 117.74 estimate D2E/DX2 ! ! A25 A(1,13,14) 120.6043 estimate D2E/DX2 ! ! A26 A(1,13,18) 121.9098 estimate D2E/DX2 ! ! A27 A(14,13,18) 117.3835 estimate D2E/DX2 ! ! A28 A(13,14,15) 121.5549 estimate D2E/DX2 ! ! A29 A(13,14,23) 120.9185 estimate D2E/DX2 ! ! A30 A(15,14,23) 117.5248 estimate D2E/DX2 ! ! A31 A(14,15,16) 119.9923 estimate D2E/DX2 ! ! A32 A(14,15,22) 119.3707 estimate D2E/DX2 ! ! A33 A(16,15,22) 120.6343 estimate D2E/DX2 ! ! A34 A(15,16,17) 119.4623 estimate D2E/DX2 ! ! A35 A(15,16,21) 120.258 estimate D2E/DX2 ! ! A36 A(17,16,21) 120.274 estimate D2E/DX2 ! ! A37 A(16,17,18) 119.8964 estimate D2E/DX2 ! ! A38 A(16,17,20) 120.7014 estimate D2E/DX2 ! ! A39 A(18,17,20) 119.4 estimate D2E/DX2 ! ! A40 A(13,18,17) 121.6761 estimate D2E/DX2 ! ! A41 A(13,18,19) 120.5272 estimate D2E/DX2 ! ! A42 A(17,18,19) 117.7956 estimate D2E/DX2 ! ! A43 A(1,24,25) 124.5114 estimate D2E/DX2 ! ! A44 A(1,24,29) 114.4252 estimate D2E/DX2 ! ! A45 A(25,24,29) 117.358 estimate D2E/DX2 ! ! A46 A(24,25,26) 121.7999 estimate D2E/DX2 ! ! A47 A(24,25,34) 120.2261 estimate D2E/DX2 ! ! A48 A(26,25,34) 117.9734 estimate D2E/DX2 ! ! A49 A(25,26,27) 119.8949 estimate D2E/DX2 ! ! A50 A(25,26,33) 120.1596 estimate D2E/DX2 ! ! A51 A(27,26,33) 119.9455 estimate D2E/DX2 ! ! A52 A(26,27,28) 119.2941 estimate D2E/DX2 ! ! A53 A(26,27,32) 120.3429 estimate D2E/DX2 ! ! A54 A(28,27,32) 120.3629 estimate D2E/DX2 ! ! A55 A(27,28,29) 120.316 estimate D2E/DX2 ! ! A56 A(27,28,31) 119.6493 estimate D2E/DX2 ! ! A57 A(29,28,31) 120.0345 estimate D2E/DX2 ! ! A58 A(24,29,28) 121.3367 estimate D2E/DX2 ! ! A59 A(24,29,30) 121.5539 estimate D2E/DX2 ! ! A60 A(28,29,30) 117.1094 estimate D2E/DX2 ! ! A61 A(1,35,36) 104.8248 estimate D2E/DX2 ! ! D1 D(13,1,2,3) -46.0829 estimate D2E/DX2 ! ! D2 D(13,1,2,7) 138.8465 estimate D2E/DX2 ! ! D3 D(24,1,2,3) -161.1561 estimate D2E/DX2 ! ! D4 D(24,1,2,7) 23.7732 estimate D2E/DX2 ! ! D5 D(35,1,2,3) 72.3836 estimate D2E/DX2 ! ! D6 D(35,1,2,7) -102.687 estimate D2E/DX2 ! ! D7 D(2,1,13,14) 153.5843 estimate D2E/DX2 ! ! D8 D(2,1,13,18) -30.1911 estimate D2E/DX2 ! ! D9 D(24,1,13,14) -91.3347 estimate D2E/DX2 ! ! D10 D(24,1,13,18) 84.8899 estimate D2E/DX2 ! ! D11 D(35,1,13,14) 37.0561 estimate D2E/DX2 ! ! D12 D(35,1,13,18) -146.7193 estimate D2E/DX2 ! ! D13 D(2,1,24,25) 112.9267 estimate D2E/DX2 ! ! D14 D(2,1,24,29) -89.4387 estimate D2E/DX2 ! ! D15 D(13,1,24,25) -8.2991 estimate D2E/DX2 ! ! D16 D(13,1,24,29) 149.3356 estimate D2E/DX2 ! ! D17 D(35,1,24,25) -129.8925 estimate D2E/DX2 ! ! D18 D(35,1,24,29) 27.7421 estimate D2E/DX2 ! ! D19 D(2,1,35,36) 172.8781 estimate D2E/DX2 ! ! D20 D(13,1,35,36) -64.5951 estimate D2E/DX2 ! ! D21 D(24,1,35,36) 55.4853 estimate D2E/DX2 ! ! D22 D(1,2,3,4) -178.4544 estimate D2E/DX2 ! ! D23 D(1,2,3,12) 1.3805 estimate D2E/DX2 ! ! D24 D(7,2,3,4) -3.1465 estimate D2E/DX2 ! ! D25 D(7,2,3,12) 176.6885 estimate D2E/DX2 ! ! D26 D(1,2,7,6) 178.3075 estimate D2E/DX2 ! ! D27 D(1,2,7,8) -1.1986 estimate D2E/DX2 ! ! D28 D(3,2,7,6) 3.126 estimate D2E/DX2 ! ! D29 D(3,2,7,8) -176.3801 estimate D2E/DX2 ! ! D30 D(2,3,4,5) 1.2404 estimate D2E/DX2 ! ! D31 D(2,3,4,11) -179.4251 estimate D2E/DX2 ! ! D32 D(12,3,4,5) -178.5971 estimate D2E/DX2 ! ! D33 D(12,3,4,11) 0.7374 estimate D2E/DX2 ! ! D34 D(3,4,5,6) 0.7876 estimate D2E/DX2 ! ! D35 D(3,4,5,10) 179.5448 estimate D2E/DX2 ! ! D36 D(11,4,5,6) -178.548 estimate D2E/DX2 ! ! D37 D(11,4,5,10) 0.2092 estimate D2E/DX2 ! ! D38 D(4,5,6,7) -0.8026 estimate D2E/DX2 ! ! D39 D(4,5,6,9) 178.4261 estimate D2E/DX2 ! ! D40 D(10,5,6,7) -179.5601 estimate D2E/DX2 ! ! D41 D(10,5,6,9) -0.3314 estimate D2E/DX2 ! ! D42 D(5,6,7,2) -1.2089 estimate D2E/DX2 ! ! D43 D(5,6,7,8) 178.3122 estimate D2E/DX2 ! ! D44 D(9,6,7,2) 179.5642 estimate D2E/DX2 ! ! D45 D(9,6,7,8) -0.9147 estimate D2E/DX2 ! ! D46 D(1,13,14,15) 178.4566 estimate D2E/DX2 ! ! D47 D(1,13,14,23) -1.0505 estimate D2E/DX2 ! ! D48 D(18,13,14,15) 2.0657 estimate D2E/DX2 ! ! D49 D(18,13,14,23) -177.4414 estimate D2E/DX2 ! ! D50 D(1,13,18,17) -178.3811 estimate D2E/DX2 ! ! D51 D(1,13,18,19) 1.224 estimate D2E/DX2 ! ! D52 D(14,13,18,17) -2.0405 estimate D2E/DX2 ! ! D53 D(14,13,18,19) 177.5646 estimate D2E/DX2 ! ! D54 D(13,14,15,16) -0.8359 estimate D2E/DX2 ! ! D55 D(13,14,15,22) 179.758 estimate D2E/DX2 ! ! D56 D(23,14,15,16) 178.6873 estimate D2E/DX2 ! ! D57 D(23,14,15,22) -0.7188 estimate D2E/DX2 ! ! D58 D(14,15,16,17) -0.4978 estimate D2E/DX2 ! ! D59 D(14,15,16,21) -179.6266 estimate D2E/DX2 ! ! D60 D(22,15,16,17) 178.9007 estimate D2E/DX2 ! ! D61 D(22,15,16,21) -0.2282 estimate D2E/DX2 ! ! D62 D(15,16,17,18) 0.5245 estimate D2E/DX2 ! ! D63 D(15,16,17,20) -178.9305 estimate D2E/DX2 ! ! D64 D(21,16,17,18) 179.6532 estimate D2E/DX2 ! ! D65 D(21,16,17,20) 0.1982 estimate D2E/DX2 ! ! D66 D(16,17,18,13) 0.7823 estimate D2E/DX2 ! ! D67 D(16,17,18,19) -178.8333 estimate D2E/DX2 ! ! D68 D(20,17,18,13) -179.7556 estimate D2E/DX2 ! ! D69 D(20,17,18,19) 0.6289 estimate D2E/DX2 ! ! D70 D(1,24,25,26) 157.2511 estimate D2E/DX2 ! ! D71 D(1,24,25,34) -23.0267 estimate D2E/DX2 ! ! D72 D(29,24,25,26) 0.2109 estimate D2E/DX2 ! ! D73 D(29,24,25,34) 179.9332 estimate D2E/DX2 ! ! D74 D(1,24,29,28) -159.5207 estimate D2E/DX2 ! ! D75 D(1,24,29,30) 20.4334 estimate D2E/DX2 ! ! D76 D(25,24,29,28) -0.1936 estimate D2E/DX2 ! ! D77 D(25,24,29,30) 179.7605 estimate D2E/DX2 ! ! D78 D(24,25,26,27) -0.1612 estimate D2E/DX2 ! ! D79 D(24,25,26,33) 179.9074 estimate D2E/DX2 ! ! D80 D(34,25,26,27) -179.8895 estimate D2E/DX2 ! ! D81 D(34,25,26,33) 0.1791 estimate D2E/DX2 ! ! D82 D(25,26,27,28) 0.086 estimate D2E/DX2 ! ! D83 D(25,26,27,32) -179.8622 estimate D2E/DX2 ! ! D84 D(33,26,27,28) -179.9825 estimate D2E/DX2 ! ! D85 D(33,26,27,32) 0.0693 estimate D2E/DX2 ! ! D86 D(26,27,28,29) -0.0704 estimate D2E/DX2 ! ! D87 D(26,27,28,31) -179.936 estimate D2E/DX2 ! ! D88 D(32,27,28,29) 179.8779 estimate D2E/DX2 ! ! D89 D(32,27,28,31) 0.0122 estimate D2E/DX2 ! ! D90 D(27,28,29,24) 0.1281 estimate D2E/DX2 ! ! D91 D(27,28,29,30) -179.828 estimate D2E/DX2 ! ! D92 D(31,28,29,24) 179.9933 estimate D2E/DX2 ! ! D93 D(31,28,29,30) 0.0372 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= 202 maximum allowed number of steps= 216. 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 1.523821 3 6 0 1.167626 0.000000 2.195089 4 6 0 1.206804 -0.030836 3.535827 5 6 0 0.066116 -0.087751 4.237912 6 6 0 -1.105533 -0.129324 3.587035 7 6 0 -1.132624 -0.097684 2.245511 8 1 0 -2.115018 -0.162560 1.750687 9 1 0 -2.047981 -0.202562 4.157357 10 1 0 0.091804 -0.120928 5.340965 11 1 0 2.177263 -0.020499 4.061574 12 1 0 2.121982 0.023011 1.642380 13 6 0 0.965551 1.002756 -0.631188 14 6 0 1.472973 0.785999 -1.860230 15 6 0 2.298117 1.668294 -2.445064 16 6 0 2.622180 2.805256 -1.811386 17 6 0 2.107533 3.053985 -0.598156 18 6 0 1.284140 2.162450 -0.025221 19 1 0 0.865492 2.410892 0.963932 20 1 0 2.346495 3.991142 -0.065857 21 17 0 3.675277 3.949345 -2.561296 22 1 0 2.696193 1.452297 -3.451873 23 1 0 1.216425 -0.124128 -2.426377 24 6 0 -1.435368 0.489866 -0.414530 25 6 0 -1.694078 1.658597 -1.032982 26 6 0 -2.810331 1.845173 -1.753916 27 6 0 -3.701265 0.851249 -1.875005 28 6 0 -3.463062 -0.320690 -1.268951 29 6 0 -2.343120 -0.496399 -0.549813 30 1 0 -2.199455 -1.480929 -0.076985 31 1 0 -4.192489 -1.143769 -1.365675 32 1 0 -4.621048 0.995930 -2.468247 33 1 0 -2.995773 2.814674 -2.248174 34 1 0 -0.984229 2.497580 -0.952927 35 8 0 0.412885 -1.300290 -0.362518 36 1 0 0.306030 -1.335141 -1.293493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523821 0.000000 3 C 2.486316 1.346830 0.000000 4 C 3.736228 2.346379 1.341665 0.000000 5 C 4.239336 2.716314 2.322531 1.340646 0.000000 6 C 3.755762 2.344308 2.668613 2.315000 1.340944 7 C 2.516883 1.346557 2.302876 2.672510 2.325239 8 H 2.750388 2.133353 3.316575 3.773403 3.308962 9 H 4.638844 3.342270 3.772487 3.318044 2.118745 10 H 5.343123 3.820163 3.326944 2.123645 1.103851 11 H 4.608392 3.343813 2.122158 1.103770 2.119565 12 H 2.683421 2.125416 1.103091 2.103709 3.312950 13 C 1.528466 2.565516 3.005694 4.300061 5.070140 14 C 2.499580 3.773492 4.142057 5.464018 6.319020 15 C 3.747383 4.880224 5.058876 6.312611 7.261383 16 C 4.245751 5.086147 5.102649 6.216059 7.176137 17 C 3.758498 4.274494 4.244109 5.236148 6.117633 18 C 2.515122 2.953766 3.101538 4.183006 4.972050 19 H 2.736904 2.622013 2.723864 3.562748 4.195374 20 H 4.630291 4.895133 4.736119 5.517910 6.352946 21 Cl 5.972037 6.767065 6.671494 7.688310 8.692146 22 H 4.614548 5.842615 6.027758 7.296980 8.271750 23 H 2.717058 4.135113 4.623390 5.962942 6.762935 24 C 1.572287 2.461189 3.718287 4.780954 4.922734 25 C 2.586097 3.486844 4.621768 5.669507 5.824975 26 C 3.791945 4.695336 5.901140 6.902041 6.921860 27 C 4.235520 5.096666 6.402843 7.358282 7.241729 28 C 3.702145 4.460405 5.791864 6.706530 6.544837 29 C 2.457421 3.168056 4.483998 5.432417 5.375288 30 H 2.652674 3.097310 4.323506 5.172792 5.068736 31 H 4.555244 5.218655 6.535908 7.376700 7.116957 32 H 5.332748 6.187291 7.499822 8.430125 8.253269 33 H 4.685225 5.578978 6.708120 7.695014 7.737477 34 H 2.848628 3.652519 4.558332 5.598431 5.893384 35 O 1.411612 2.327982 2.966773 4.175992 4.770163 36 H 1.883979 3.132652 3.833425 5.082807 5.675383 6 7 8 9 10 6 C 0.000000 7 C 1.342170 0.000000 8 H 2.095790 1.101887 0.000000 9 H 1.104011 2.122271 2.407935 0.000000 10 H 2.123666 3.328904 4.214486 2.446686 0.000000 11 H 3.318702 3.776162 4.876890 4.230249 2.448687 12 H 3.771173 3.312219 4.242444 4.874893 4.221596 13 C 4.833673 3.726755 4.064628 5.784836 6.139439 14 C 6.095835 4.942382 5.178046 7.041713 7.388326 15 C 7.155591 6.073727 6.358625 8.122846 8.288027 16 C 7.186831 6.243719 6.628524 8.153727 8.131511 17 C 6.162229 5.340232 5.804581 7.105512 7.029679 18 C 4.900118 4.013125 4.484840 5.847244 5.952431 19 H 4.149494 3.453674 4.015604 5.051379 5.115381 20 H 6.499104 5.845100 6.360674 7.398251 7.157268 21 Cl 8.791681 7.912001 8.308338 9.753682 9.584056 22 H 8.154807 7.037220 7.267884 9.118450 9.304402 23 H 6.446134 5.229271 5.343019 7.349017 7.848337 24 C 4.062599 2.740928 2.361303 4.664429 5.985904 25 C 4.988747 3.761419 3.353002 5.525285 6.854436 26 C 5.943966 4.752348 4.098378 6.302186 7.913614 27 C 6.126436 4.947428 4.085295 6.342969 8.209916 28 C 5.401403 4.222809 3.310656 5.609030 7.507860 29 C 4.333575 3.072151 2.335761 4.725558 6.385225 30 H 4.055680 2.906111 2.255130 4.425699 6.037686 31 H 5.923490 4.847446 3.871741 5.999055 8.023740 32 H 7.091649 5.965284 5.041993 7.208029 9.189241 33 H 6.803660 5.669776 5.062662 7.143728 8.703214 34 H 5.246579 4.121580 3.957848 5.876848 6.901269 35 O 4.390412 3.261391 3.485736 5.262142 5.832984 36 H 5.221691 4.015666 4.062444 6.044490 6.748054 11 12 13 14 15 11 H 0.000000 12 H 2.420217 0.000000 13 C 4.953515 2.732461 0.000000 14 C 6.017826 3.643026 1.347221 0.000000 15 C 6.723316 4.409668 2.347087 1.342139 0.000000 16 C 6.532572 4.463136 2.717773 2.323889 1.341361 17 C 5.583046 3.769219 2.347925 2.671939 2.316793 18 C 4.718562 2.839026 1.346694 2.301638 2.669828 19 H 4.150638 2.782272 2.130086 3.314394 3.771621 20 H 5.758263 4.326031 3.340218 3.775680 3.325446 21 Cl 7.865502 5.958164 4.444133 3.917703 2.667072 22 H 7.674002 5.322029 3.339681 2.115076 1.103985 23 H 6.559533 4.170907 2.134364 1.102121 2.093605 24 C 5.774694 4.135646 2.464632 3.261317 4.410291 25 C 6.615221 4.939131 2.768608 3.387621 4.234582 26 C 7.885224 6.259618 4.028334 4.413598 5.158024 27 C 8.400001 6.853333 4.832103 5.174671 6.081539 28 C 7.766459 6.307669 4.665927 5.093016 6.207293 29 C 6.474970 5.001263 3.633372 4.233710 5.460673 30 H 6.198079 4.888033 4.061169 4.669652 5.979428 31 H 8.443371 7.091002 5.634929 6.005502 7.155470 32 H 9.480967 7.956901 5.880895 6.127874 6.951795 33 H 8.637791 7.008652 4.646480 4.922978 5.420168 34 H 6.440573 4.744223 2.477833 3.128985 3.699727 35 O 4.931885 2.948178 2.383620 2.778404 4.087002 36 H 5.822932 3.709664 2.517812 2.486399 3.783536 16 17 18 19 20 16 C 0.000000 17 C 1.341139 0.000000 18 C 2.322485 1.342038 0.000000 19 H 3.308151 2.096748 1.102458 0.000000 20 H 2.128191 1.103951 2.115269 2.398130 0.000000 21 Cl 1.726360 2.667098 3.916913 4.763293 2.827476 22 H 2.127716 3.325000 3.773614 4.875419 4.246543 23 H 3.306910 3.773178 3.316411 4.247786 4.876942 24 C 4.876057 4.377279 3.216337 3.299160 5.165559 25 C 4.533300 4.072889 3.184215 3.332418 4.764696 26 C 5.516995 5.194458 4.455754 4.606345 5.835031 27 C 6.618772 6.342281 5.476789 5.598868 7.050344 28 C 6.862648 6.547513 5.499889 5.584236 7.334186 29 C 6.094808 5.693494 4.527879 4.586824 6.508819 30 H 6.680396 6.275922 5.041063 5.061984 7.114025 31 H 7.888800 7.609238 6.536159 6.606502 8.415175 32 H 7.494629 7.280565 6.496183 6.624507 7.955466 33 H 5.634914 5.368758 4.866679 5.038852 5.889517 34 H 3.719919 3.161398 2.473549 2.665208 3.756507 35 O 4.882183 4.678361 3.586561 3.967014 5.641463 36 H 4.772384 4.795136 3.846863 4.409278 5.834370 21 22 23 24 25 21 Cl 0.000000 22 H 2.826125 0.000000 23 H 4.759973 2.393004 0.000000 24 C 6.534164 5.217425 3.384749 0.000000 25 C 6.034338 5.016778 3.686554 1.347348 0.000000 26 C 6.866040 5.775743 4.532672 2.349753 1.341856 27 C 8.030104 6.616286 5.043714 2.719903 2.321555 28 C 8.417793 6.770898 4.824507 2.344905 2.665064 29 C 7.748019 6.133028 4.041093 1.347232 2.301894 30 H 8.376882 6.630313 4.362200 2.140513 3.320536 31 H 9.448337 7.651518 5.605454 3.342927 3.769085 32 H 8.806834 7.397148 5.944104 3.823926 3.326600 33 H 6.774099 5.975235 5.139156 3.346916 2.123115 34 H 5.138625 4.569776 3.726565 2.127044 1.101901 35 O 6.560221 4.725923 2.507698 2.573597 3.693755 36 H 6.394133 4.259260 1.891771 2.671272 3.609815 26 27 28 29 30 26 C 0.000000 27 C 1.340266 0.000000 28 C 2.313485 1.340703 0.000000 29 C 2.674156 2.327412 1.342499 0.000000 30 H 3.774682 3.305656 2.088933 1.101592 0.000000 31 H 3.315852 2.116794 1.104029 2.122472 2.397204 32 H 2.123718 1.104024 2.124319 3.331125 4.209166 33 H 1.103907 2.119437 3.317793 3.778041 4.878565 34 H 2.098063 3.308009 3.766581 3.312552 4.251186 35 O 4.713709 4.882926 4.099293 2.876957 2.634099 36 H 4.476393 4.601834 3.903302 2.876550 2.789014 31 32 33 34 35 31 H 0.000000 32 H 2.444921 0.000000 33 H 4.228500 2.449037 0.000000 34 H 4.870598 4.216349 2.413405 0.000000 35 O 4.715962 5.920068 5.666355 4.089539 0.000000 36 H 4.503167 5.575844 5.388347 4.058387 0.937735 36 36 H 0.000000 Stoichiometry C19H15ClO Framework group C1[X(C19H15ClO)] Deg. of freedom 102 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 0.739293 -0.017095 0.750720 2 6 0 1.597716 -1.150626 0.202772 3 6 0 1.212413 -2.429281 0.377516 4 6 0 1.957658 -3.453829 -0.064043 5 6 0 3.127754 -3.216711 -0.673948 6 6 0 3.548172 -1.951967 -0.821607 7 6 0 2.794176 -0.934874 -0.376150 8 1 0 3.190531 0.086669 -0.492380 9 1 0 4.522667 -1.749707 -1.299404 10 1 0 3.749105 -4.055529 -1.032828 11 1 0 1.614076 -4.492284 0.083846 12 1 0 0.265425 -2.654315 0.896538 13 6 0 -0.754103 -0.157567 0.457047 14 6 0 -1.668757 0.410568 1.266759 15 6 0 -2.983389 0.325189 1.010261 16 6 0 -3.412592 -0.323422 -0.082596 17 6 0 -2.518270 -0.873874 -0.916768 18 6 0 -1.206819 -0.781130 -0.647399 19 1 0 -0.501351 -1.228980 -1.366537 20 1 0 -2.848018 -1.397136 -1.831192 21 17 0 -5.101499 -0.429156 -0.424259 22 1 0 -3.701740 0.801019 1.700436 23 1 0 -1.360232 0.971675 2.163778 24 6 0 1.196853 1.266108 -0.034210 25 6 0 0.427278 1.938979 -0.911903 26 6 0 0.656770 3.226701 -1.211378 27 6 0 1.673133 3.877274 -0.628219 28 6 0 2.450752 3.227201 0.249391 29 6 0 2.212346 1.938727 0.541455 30 1 0 2.882066 1.457294 1.271662 31 1 0 3.288943 3.757724 0.734016 32 1 0 1.867258 4.937438 -0.867461 33 1 0 0.009885 3.751442 -1.935807 34 1 0 -0.415535 1.434471 -1.411226 35 8 0 0.921896 -0.067669 2.149557 36 1 0 0.484915 0.694981 2.476298 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3859327 0.2224519 0.1610666 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 707 symmetry adapted cartesian basis functions of A symmetry. There are 665 symmetry adapted basis functions of A symmetry. 665 basis functions, 1019 primitive gaussians, 707 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1711.1045674381 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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. One-electron integrals computed using PRISM. NBasis= 665 RedAO= T EigKep= 1.11D-06 NBF= 665 NBsUse= 658 1.00D-06 EigRej= 9.22D-07 NBFU= 658 ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. SCF Done: E(RB3LYP) = -1268.65509342 A.U. after 15 cycles NFock= 15 Conv=0.41D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -101.55536 -19.14188 -10.25440 -10.22933 -10.18321 Alpha occ. eigenvalues -- -10.18246 -10.18187 -10.18125 -10.18010 -10.17701 Alpha occ. eigenvalues -- -10.17225 -10.17087 -10.17018 -10.16969 -10.16901 Alpha occ. eigenvalues -- -10.16790 -10.16515 -10.16437 -10.16397 -10.16318 Alpha occ. eigenvalues -- -10.16295 -9.47050 -7.23482 -7.22544 -7.22506 Alpha occ. eigenvalues -- -1.06075 -0.92211 -0.89807 -0.88787 -0.86327 Alpha occ. eigenvalues -- -0.80783 -0.78027 -0.77050 -0.76661 -0.76048 Alpha occ. eigenvalues -- -0.75424 -0.68744 -0.63849 -0.62932 -0.62022 Alpha occ. eigenvalues -- -0.61282 -0.60699 -0.58650 -0.55854 -0.54117 Alpha occ. eigenvalues -- -0.53111 -0.50186 -0.49624 -0.48523 -0.47197 Alpha occ. eigenvalues -- -0.45975 -0.44894 -0.44698 -0.44392 -0.44129 Alpha occ. eigenvalues -- -0.43594 -0.43142 -0.42548 -0.41614 -0.39852 Alpha occ. eigenvalues -- -0.39121 -0.38876 -0.38082 -0.36843 -0.36335 Alpha occ. eigenvalues -- -0.35109 -0.34871 -0.34298 -0.32913 -0.32003 Alpha occ. eigenvalues -- -0.29706 -0.28279 -0.27536 -0.27035 -0.26533 Alpha occ. eigenvalues -- -0.25850 -0.25391 Alpha virt. eigenvalues -- -0.03254 -0.02453 -0.02178 -0.01258 -0.00937 Alpha virt. eigenvalues -- -0.00683 0.00012 0.00403 0.00586 0.00962 Alpha virt. eigenvalues -- 0.01513 0.02483 0.02628 0.03165 0.03676 Alpha virt. eigenvalues -- 0.03904 0.04610 0.04894 0.05360 0.05827 Alpha virt. eigenvalues -- 0.06122 0.06407 0.07162 0.07630 0.08283 Alpha virt. eigenvalues -- 0.08417 0.08557 0.09323 0.09927 0.10050 Alpha virt. eigenvalues -- 0.10765 0.11113 0.11444 0.11898 0.12044 Alpha virt. eigenvalues -- 0.12542 0.12694 0.12797 0.13057 0.13316 Alpha virt. eigenvalues -- 0.13726 0.14009 0.14337 0.14433 0.15005 Alpha virt. eigenvalues -- 0.15253 0.15606 0.15633 0.16173 0.16661 Alpha virt. eigenvalues -- 0.16762 0.16851 0.17431 0.17597 0.18097 Alpha virt. eigenvalues -- 0.18647 0.18658 0.18836 0.19220 0.19339 Alpha virt. eigenvalues -- 0.19751 0.20101 0.20193 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0.087091 -0.001472 0.018226 -0.023948 17 C -0.574715 -0.150993 0.081875 0.130914 0.056172 -0.047273 18 C 0.288173 -0.700721 0.765973 0.270559 0.136044 -0.217433 19 H 0.016019 -0.006120 0.002484 -0.007091 -0.003690 -0.002017 20 H 0.004239 0.000646 -0.001302 -0.002669 -0.000256 0.000152 21 Cl -0.001548 0.000474 -0.004288 -0.002941 -0.000267 0.000465 22 H 0.005577 0.002523 -0.001047 -0.000163 -0.000014 0.000013 23 H -0.029862 -0.009432 -0.006441 -0.003409 -0.000127 0.000814 24 C -1.509962 -1.410378 0.072811 -0.183343 -0.034687 0.031824 25 C 1.600386 0.748742 0.324646 -0.026082 0.037814 -0.487823 26 C 0.036218 0.345897 0.016089 0.045903 -0.006575 -0.046107 27 C 0.085574 0.060979 0.020623 0.005417 -0.001290 -0.036053 28 C -0.107900 -0.640234 0.007926 0.013501 -0.001856 0.073278 29 C -0.946168 -0.135890 -0.518279 0.076586 -0.053603 0.347955 30 H -0.057515 0.008855 -0.020689 -0.005363 0.001476 0.021755 31 H 0.003387 -0.000086 0.000167 0.000055 -0.000095 -0.000975 32 H 0.000623 0.000082 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0.000013 -0.000046 -0.000254 29 C 0.085738 -0.031544 -0.002865 0.000129 -0.000930 -0.007337 30 H 0.035249 -0.003683 0.000082 -0.000000 -0.000002 0.000003 31 H -0.000309 -0.000000 0.000001 0.000000 -0.000000 0.000000 32 H -0.000852 0.000003 -0.000000 -0.000000 0.000000 -0.000000 33 H 0.001061 -0.000009 0.000000 0.000000 -0.000000 -0.000000 34 H -0.006752 -0.000041 0.000002 -0.000000 -0.000000 0.000027 35 O -0.088873 0.000193 0.000050 -0.000028 0.000087 0.002371 36 H 0.020596 -0.000625 -0.000002 0.000000 -0.000004 -0.000584 13 14 15 16 17 18 1 C 0.340332 -0.053770 -0.986720 -0.202871 -0.574715 0.288173 2 C 0.055274 -0.309145 -0.192711 -0.259428 -0.150993 -0.700721 3 C -0.273644 -0.068322 -0.220122 0.087091 0.081875 0.765973 4 C -0.238711 0.190726 -0.041913 -0.001472 0.130914 0.270559 5 C -0.157680 -0.046338 -0.025749 0.018226 0.056172 0.136044 6 C 0.183270 -0.013968 0.023080 -0.023948 -0.047273 -0.217433 7 C -0.031989 -0.320325 -0.067305 0.020697 0.141406 -0.140077 8 H -0.007807 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-0.007091 -0.002669 -0.002941 -0.000163 -0.003409 -0.183343 5 C -0.003690 -0.000256 -0.000267 -0.000014 -0.000127 -0.034687 6 C -0.002017 0.000152 0.000465 0.000013 0.000814 0.031824 7 C -0.016558 0.001056 0.000962 0.000121 0.001892 0.088251 8 H 0.000051 0.000001 -0.000001 -0.000000 0.000010 -0.033407 9 H -0.000024 -0.000000 -0.000000 -0.000000 -0.000000 0.001587 10 H 0.000006 -0.000000 0.000000 0.000000 0.000000 0.000386 11 H 0.000059 0.000001 0.000001 -0.000000 0.000000 0.000659 12 H -0.001202 0.000039 -0.000070 -0.000009 0.000096 0.014485 13 C -0.077778 0.023651 -0.023502 0.020866 -0.069750 1.163002 14 C 0.018383 0.000223 0.198795 -0.054757 0.376900 -0.280476 15 C 0.004873 0.027840 0.288730 0.382456 -0.047450 0.915657 16 C 0.003586 -0.057726 -0.994809 -0.044400 0.043181 -0.245345 17 C -0.089398 0.367031 0.380662 0.032093 0.002735 0.196370 18 C 0.466039 -0.023754 0.183940 -0.003410 0.042525 -1.155465 19 H 0.564054 -0.007352 -0.000882 0.000114 -0.000355 0.019172 20 H -0.007352 0.569304 -0.010539 -0.000201 0.000128 0.004119 21 Cl -0.000882 -0.010539 17.028578 -0.010201 -0.000700 0.007963 22 H 0.000114 -0.000201 -0.010201 0.571574 -0.008169 0.001793 23 H -0.000355 0.000128 -0.000700 -0.008169 0.640601 0.028655 24 C 0.019172 0.004119 0.007963 0.001793 0.028655 12.824720 25 C 0.013573 -0.002049 -0.002396 -0.002483 0.006416 -3.744105 26 C 0.003787 -0.001439 -0.005460 0.000257 -0.005803 -0.896129 27 C 0.000468 -0.000107 -0.000569 -0.000107 -0.002667 -0.988536 28 C -0.001983 0.000105 -0.000259 -0.000039 -0.000830 -0.788867 29 C -0.012752 0.000189 -0.000062 0.000601 -0.013768 1.029860 30 H 0.000024 -0.000000 0.000001 -0.000000 0.000056 -0.133024 31 H -0.000001 -0.000000 0.000000 -0.000000 -0.000007 0.014674 32 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.000911 33 H 0.000019 0.000000 0.000002 0.000001 0.000008 0.028359 34 H -0.002784 -0.000195 -0.000051 -0.000045 -0.000429 -0.056119 35 O 0.000922 0.000065 -0.000177 0.000274 -0.004801 0.024928 36 H -0.000026 0.000000 0.000144 -0.000093 0.010000 0.025725 25 26 27 28 29 30 1 C 1.600386 0.036218 0.085574 -0.107900 -0.946168 -0.057515 2 C 0.748742 0.345897 0.060979 -0.640234 -0.135890 0.008855 3 C 0.324646 0.016089 0.020623 0.007926 -0.518279 -0.020689 4 C -0.026082 0.045903 0.005417 0.013501 0.076586 -0.005363 5 C 0.037814 -0.006575 -0.001290 -0.001856 -0.053603 0.001476 6 C -0.487823 -0.046107 -0.036053 0.073278 0.347955 0.021755 7 C -0.155800 -0.139684 -0.016574 0.046268 0.085738 0.035249 8 H 0.033321 0.001523 -0.000724 -0.006010 -0.031544 -0.003683 9 H 0.000923 -0.000155 -0.000056 -0.000697 -0.002865 0.000082 10 H 0.000056 0.000006 0.000005 0.000013 0.000129 -0.000000 11 H 0.000714 0.000018 -0.000003 -0.000046 -0.000930 -0.000002 12 H 0.004716 -0.000166 0.000110 -0.000254 -0.007337 0.000003 13 C -1.956216 -0.097152 -0.135526 0.319291 0.676201 -0.001886 14 C -0.040883 0.035341 0.019248 0.039019 0.541160 -0.002320 15 C -1.184085 0.121797 -0.056820 0.044644 0.798935 0.000489 16 C 0.285125 -0.014648 -0.002834 0.001128 -0.066429 -0.000378 17 C -0.218685 -0.097888 -0.026853 0.015362 -0.046467 0.000573 18 C 2.315046 -0.133193 0.079123 -0.059956 -1.608622 -0.010787 19 H 0.013573 0.003787 0.000468 -0.001983 -0.012752 0.000024 20 H -0.002049 -0.001439 -0.000107 0.000105 0.000189 -0.000000 21 Cl -0.002396 -0.005460 -0.000569 -0.000259 -0.000062 0.000001 22 H -0.002483 0.000257 -0.000107 -0.000039 0.000601 -0.000000 23 H 0.006416 -0.005803 -0.002667 -0.000830 -0.013768 0.000056 24 C -3.744105 -0.896129 -0.988536 -0.788867 1.029860 -0.133024 25 C 13.888168 -0.459563 0.322844 -0.449198 -4.375696 -0.045831 26 C -0.459563 6.205025 0.647221 -0.141637 0.383237 0.014102 27 C 0.322844 0.647221 5.539474 0.647181 -0.429977 0.016292 28 C -0.449198 -0.141637 0.647181 6.957878 0.060559 -0.060453 29 C -4.375696 0.383237 -0.429977 0.060559 9.807050 0.566060 30 H -0.045831 0.014102 0.016292 -0.060453 0.566060 0.564142 31 H 0.001752 0.008240 -0.070878 0.409211 -0.030323 -0.008034 32 H 0.006784 -0.038049 0.421773 -0.056178 0.001665 -0.000473 33 H -0.037137 0.399291 -0.076518 0.015322 0.009143 0.000109 34 H 0.436840 -0.058608 0.022440 0.000569 -0.001696 -0.000429 35 O 0.042439 0.012137 0.003691 -0.073927 -0.156612 0.000802 36 H 0.023191 -0.007407 0.003618 0.046989 0.025923 0.000312 31 32 33 34 35 36 1 C 0.003387 0.000623 0.000362 -0.014217 0.114042 0.033357 2 C -0.000086 0.000082 -0.000677 -0.011538 0.161458 -0.097247 3 C 0.000167 -0.000014 -0.000073 0.002078 0.047126 -0.043935 4 C 0.000055 0.000002 0.000008 0.001130 0.038022 -0.021003 5 C -0.000095 -0.000005 0.000001 -0.000217 0.007286 -0.002885 6 C -0.000975 -0.000138 0.000138 -0.002593 -0.038692 0.007564 7 C -0.000309 -0.000852 0.001061 -0.006752 -0.088873 0.020596 8 H -0.000000 0.000003 -0.000009 -0.000041 0.000193 -0.000625 9 H 0.000001 -0.000000 0.000000 0.000002 0.000050 -0.000002 10 H 0.000000 -0.000000 0.000000 -0.000000 -0.000028 0.000000 11 H -0.000000 0.000000 -0.000000 -0.000000 0.000087 -0.000004 12 H 0.000000 -0.000000 -0.000000 0.000027 0.002371 -0.000584 13 C 0.001606 -0.000177 0.001745 -0.014023 -0.150474 0.007711 14 C -0.000893 0.000262 -0.001319 0.003415 0.018336 0.014150 15 C -0.000272 0.000102 -0.001484 -0.001765 0.153433 0.027530 16 C -0.000025 0.000010 -0.000336 0.008448 0.022454 0.003547 17 C 0.000041 -0.000095 0.001140 0.004646 -0.021495 -0.003203 18 C 0.000419 -0.000267 -0.000666 0.001542 -0.088127 0.018363 19 H -0.000001 0.000000 0.000019 -0.002784 0.000922 -0.000026 20 H -0.000000 0.000000 0.000000 -0.000195 0.000065 0.000000 21 Cl 0.000000 0.000000 0.000002 -0.000051 -0.000177 0.000144 22 H -0.000000 0.000000 0.000001 -0.000045 0.000274 -0.000093 23 H -0.000007 0.000001 0.000008 -0.000429 -0.004801 0.010000 24 C 0.014674 0.000911 0.028359 -0.056119 0.024928 0.025725 25 C 0.001752 0.006784 -0.037137 0.436840 0.042439 0.023191 26 C 0.008240 -0.038049 0.399291 -0.058608 0.012137 -0.007407 27 C -0.070878 0.421773 -0.076518 0.022440 0.003691 0.003618 28 C 0.409211 -0.056178 0.015322 0.000569 -0.073927 0.046989 29 C -0.030323 0.001665 0.009143 -0.001696 -0.156612 0.025923 30 H -0.008034 -0.000473 0.000109 -0.000429 0.000802 0.000312 31 H 0.601271 -0.008276 -0.000480 0.000138 0.000207 0.000038 32 H -0.008276 0.602301 -0.007967 -0.000514 -0.000011 -0.000004 33 H -0.000480 -0.007967 0.597511 -0.008458 0.000029 0.000003 34 H 0.000138 -0.000514 -0.008458 0.588008 -0.000480 -0.000078 35 O 0.000207 -0.000011 0.000029 -0.000480 8.217604 0.116552 36 H 0.000038 -0.000004 0.000003 -0.000078 0.116552 0.572777 Mulliken charges: 1 1 C 0.294184 2 C 0.715355 3 C -0.236265 4 C -0.296665 5 C -0.140754 6 C -0.207499 7 C -0.225747 8 H 0.119372 9 H 0.076150 10 H 0.076939 11 H 0.077321 12 H 0.090541 13 C 0.605137 14 C -0.352039 15 C -0.625503 16 C 1.099384 17 C -0.608292 18 C -0.743060 19 H 0.116379 20 H 0.108801 21 Cl -0.031998 22 H 0.106876 23 H 0.049981 24 C 0.963933 25 C -0.905466 26 C -0.126427 27 C -0.049991 28 C -0.307921 29 C 0.028029 30 H 0.120484 31 H 0.079448 32 H 0.078501 33 H 0.080869 34 H 0.111748 35 O -0.360810 36 H 0.219006 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.294184 2 C 0.715355 3 C -0.145724 4 C -0.219344 5 C -0.063815 6 C -0.131348 7 C -0.106375 13 C 0.605137 14 C -0.302058 15 C -0.518627 16 C 1.099384 17 C -0.499491 18 C -0.626681 21 Cl -0.031998 24 C 0.963933 25 C -0.793718 26 C -0.045558 27 C 0.028509 28 C -0.228473 29 C 0.148513 35 O -0.141805 Electronic spatial extent (au): = 6656.2057 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0889 Y= 1.2723 Z= -0.3497 Tot= 1.7108 Quadrupole moment (field-independent basis, Debye-Ang): XX= -134.4309 YY= -120.9948 ZZ= -128.5385 XY= 0.2344 XZ= -3.4734 YZ= 4.5599 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.4428 YY= 6.9933 ZZ= -0.5504 XY= 0.2344 XZ= -3.4734 YZ= 4.5599 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 45.5869 YYY= -1.3081 ZZZ= 10.1851 XYY= 13.6295 XXY= 7.8556 XXZ= 1.7584 XZZ= -23.8614 YZZ= 12.8316 YYZ= -6.3923 XYZ= 6.1120 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5386.8984 YYYY= -2926.7966 ZZZZ= -732.9388 XXXY= -23.1288 XXXZ= -42.9767 YYYX= 18.0219 YYYZ= -35.2832 ZZZX= 13.5985 ZZZY= 32.6754 XXYY= -1357.3254 XXZZ= -1002.2320 YYZZ= -647.2930 XXYZ= 69.6147 YYXZ= -1.6178 ZZXY= 4.3361 N-N= 1.711104567438D+03 E-N=-6.396481028516D+03 KE= 1.266426147448D+03 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 -0.006586706 0.040310623 0.025178962 2 6 0.008633864 -0.001758382 -0.039274773 3 6 0.058210115 0.001597576 -0.029686128 4 6 0.056460171 0.000174652 0.029437989 5 6 -0.000086209 -0.001452435 0.066457196 6 6 -0.051570987 -0.005009739 0.034907888 7 6 -0.059182801 -0.001222120 -0.027233205 8 1 0.013146930 0.003367391 0.007304197 9 1 0.009604684 0.000847684 -0.006889754 10 1 -0.000254532 0.000963196 -0.011489057 11 1 -0.009840424 -0.000070585 -0.006130590 12 1 -0.010662850 0.000287332 0.004523487 13 6 -0.021604718 -0.029372579 0.025921914 14 6 -0.013302855 -0.049163814 -0.026439256 15 6 0.022996137 -0.013615987 -0.061087910 16 6 0.020356631 0.021805871 -0.014249556 17 6 0.013957966 0.056041432 0.031222206 18 6 -0.021237340 0.013328216 0.055074628 19 1 0.004644053 -0.004347702 -0.010288227 20 1 -0.001623077 -0.010417832 -0.007431065 21 17 0.010563054 0.010826902 -0.007186544 22 1 -0.003716717 0.004014958 0.011751825 23 1 0.003962068 0.008855477 0.005199084 24 6 0.051868704 -0.043434696 -0.013242138 25 6 0.043914623 0.053800039 0.010836531 26 6 -0.014983651 0.055907724 -0.022641000 27 6 -0.055285025 0.008959017 -0.036937292 28 6 -0.045365221 -0.046358660 -0.001773777 29 6 -0.004407207 -0.056226186 0.023792618 30 1 0.004550350 0.009585551 -0.006348238 31 1 0.008035601 0.008084811 0.001534243 32 1 0.010227729 -0.001926957 0.005502018 33 1 0.002962781 -0.009995601 0.005938284 34 1 -0.006608445 -0.010353308 -0.003371828 35 8 -0.016517210 -0.002823130 0.017198404 36 1 -0.001259486 -0.011208737 -0.030081135 ------------------------------------------------------------------- Cartesian Forces: Max 0.066457196 RMS 0.026111688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060079942 RMS 0.017691101 Search for a local minimum. Step number 1 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00389 0.00451 0.01538 0.01802 Eigenvalues --- 0.01836 0.02053 0.02795 0.02800 0.02805 Eigenvalues --- 0.02815 0.02818 0.02822 0.02822 0.02825 Eigenvalues --- 0.02829 0.02844 0.02844 0.02848 0.02859 Eigenvalues --- 0.02861 0.02861 0.02862 0.02863 0.02866 Eigenvalues --- 0.02867 0.02868 0.02869 0.02870 0.02873 Eigenvalues --- 0.02876 0.06778 0.06964 0.07918 0.15996 Eigenvalues --- 0.15999 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16493 Eigenvalues --- 0.18777 0.21991 0.21996 0.22000 0.22000 Eigenvalues --- 0.22000 0.22747 0.22963 0.23299 0.23437 Eigenvalues --- 0.23988 0.24907 0.24945 0.24997 0.25840 Eigenvalues --- 0.29566 0.30002 0.32896 0.33241 0.33241 Eigenvalues --- 0.33242 0.33245 0.33249 0.33254 0.33260 Eigenvalues --- 0.33269 0.33343 0.33412 0.33449 0.33473 Eigenvalues --- 0.33474 0.33507 0.43749 0.49833 0.49861 Eigenvalues --- 0.49899 0.49969 0.50181 0.50314 0.55836 Eigenvalues --- 0.55887 0.55936 0.56348 0.56411 0.56428 Eigenvalues --- 0.56719 0.56739 0.56776 0.56890 0.56983 Eigenvalues --- 0.57031 0.60552 RFO step: Lambda=-1.05515279D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.716 Iteration 1 RMS(Cart)= 0.10669143 RMS(Int)= 0.00135035 Iteration 2 RMS(Cart)= 0.00386068 RMS(Int)= 0.00029838 Iteration 3 RMS(Cart)= 0.00000725 RMS(Int)= 0.00029837 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87960 0.02193 0.00000 0.03869 0.03869 2.91830 R2 2.88838 0.01366 0.00000 0.02437 0.02437 2.91275 R3 2.97119 0.00437 0.00000 0.00859 0.00859 2.97978 R4 2.66756 0.01103 0.00000 0.01454 0.01454 2.68210 R5 2.54514 0.05587 0.00000 0.06037 0.06038 2.60552 R6 2.54462 0.05502 0.00000 0.05946 0.05947 2.60410 R7 2.53538 0.05181 0.00000 0.05495 0.05495 2.59033 R8 2.08454 -0.01149 0.00000 -0.01873 -0.01873 2.06582 R9 2.53345 0.05329 0.00000 0.05631 0.05630 2.58975 R10 2.08582 -0.01157 0.00000 -0.01890 -0.01890 2.06692 R11 2.53402 0.05196 0.00000 0.05503 0.05502 2.58904 R12 2.08598 -0.01152 0.00000 -0.01881 -0.01881 2.06717 R13 2.53633 0.05463 0.00000 0.05818 0.05818 2.59452 R14 2.08628 -0.01181 0.00000 -0.01931 -0.01931 2.06697 R15 2.08227 -0.01520 0.00000 -0.02471 -0.02471 2.05756 R16 2.54588 0.05164 0.00000 0.05581 0.05581 2.60169 R17 2.54488 0.05246 0.00000 0.05666 0.05667 2.60155 R18 2.53628 0.05155 0.00000 0.05477 0.05476 2.59104 R19 2.08271 -0.01091 0.00000 -0.01774 -0.01774 2.06497 R20 2.53480 0.05021 0.00000 0.05325 0.05324 2.58804 R21 2.08623 -0.01284 0.00000 -0.02098 -0.02098 2.06525 R22 2.53439 0.05050 0.00000 0.05357 0.05357 2.58795 R23 3.26235 0.01674 0.00000 0.02757 0.02757 3.28992 R24 2.53608 0.05252 0.00000 0.05590 0.05591 2.59199 R25 2.08617 -0.01278 0.00000 -0.02088 -0.02088 2.06529 R26 2.08334 -0.01197 0.00000 -0.01949 -0.01949 2.06385 R27 2.54612 0.05331 0.00000 0.05749 0.05754 2.60366 R28 2.54590 0.06008 0.00000 0.06484 0.06489 2.61079 R29 2.53574 0.05402 0.00000 0.05735 0.05735 2.59309 R30 2.08229 -0.01238 0.00000 -0.02013 -0.02013 2.06216 R31 2.53274 0.05375 0.00000 0.05695 0.05691 2.58964 R32 2.08608 -0.01193 0.00000 -0.01950 -0.01950 2.06659 R33 2.53356 0.05278 0.00000 0.05606 0.05602 2.58958 R34 2.08630 -0.01173 0.00000 -0.01917 -0.01917 2.06714 R35 2.53696 0.05256 0.00000 0.05602 0.05602 2.59298 R36 2.08631 -0.01147 0.00000 -0.01875 -0.01875 2.06757 R37 2.08171 -0.01070 0.00000 -0.01738 -0.01738 2.06433 R38 1.77206 0.03042 0.00000 0.03062 0.03062 1.80268 A1 1.99649 -0.02030 0.00000 -0.04477 -0.04611 1.95038 A2 1.83760 0.02683 0.00000 0.07802 0.07860 1.91620 A3 1.83052 -0.00111 0.00000 -0.00717 -0.00585 1.82467 A4 1.83737 0.00817 0.00000 0.02945 0.02987 1.86724 A5 1.88967 0.01304 0.00000 0.02510 0.02506 1.91473 A6 2.07865 -0.02932 0.00000 -0.08663 -0.08624 1.99242 A7 2.09256 -0.01106 0.00000 -0.02238 -0.02239 2.07017 A8 2.13643 0.01366 0.00000 0.02752 0.02752 2.16395 A9 2.05114 -0.00256 0.00000 -0.00495 -0.00494 2.04621 A10 2.12161 0.00196 0.00000 0.00420 0.00420 2.12581 A11 2.09477 -0.00248 0.00000 -0.00614 -0.00614 2.08863 A12 2.06681 0.00052 0.00000 0.00193 0.00193 2.06874 A13 2.09377 0.00035 0.00000 0.00039 0.00038 2.09415 A14 2.09607 -0.00091 0.00000 -0.00217 -0.00216 2.09391 A15 2.09328 0.00056 0.00000 0.00179 0.00180 2.09509 A16 2.08352 -0.00122 0.00000 -0.00297 -0.00299 2.08053 A17 2.09993 0.00058 0.00000 0.00141 0.00141 2.10135 A18 2.09953 0.00065 0.00000 0.00162 0.00163 2.10115 A19 2.09677 0.00190 0.00000 0.00420 0.00420 2.10097 A20 2.09116 0.00002 0.00000 0.00052 0.00052 2.09168 A21 2.09518 -0.00191 0.00000 -0.00469 -0.00469 2.09049 A22 2.11815 -0.00038 0.00000 -0.00059 -0.00058 2.11757 A23 2.11006 0.00069 0.00000 0.00165 0.00164 2.11170 A24 2.05495 -0.00031 0.00000 -0.00104 -0.00105 2.05390 A25 2.10494 0.00138 0.00000 0.00284 0.00283 2.10777 A26 2.12773 0.00045 0.00000 0.00096 0.00096 2.12868 A27 2.04873 -0.00179 0.00000 -0.00359 -0.00359 2.04514 A28 2.12153 0.00163 0.00000 0.00337 0.00337 2.12490 A29 2.11043 0.00031 0.00000 0.00134 0.00134 2.11177 A30 2.05120 -0.00194 0.00000 -0.00471 -0.00471 2.04648 A31 2.09426 -0.00099 0.00000 -0.00236 -0.00237 2.09189 A32 2.08341 0.00233 0.00000 0.00613 0.00613 2.08954 A33 2.10546 -0.00133 0.00000 -0.00375 -0.00375 2.10172 A34 2.08501 0.00126 0.00000 0.00257 0.00255 2.08756 A35 2.09890 -0.00082 0.00000 -0.00166 -0.00166 2.09724 A36 2.09918 -0.00043 0.00000 -0.00086 -0.00086 2.09832 A37 2.09259 -0.00082 0.00000 -0.00161 -0.00161 2.09097 A38 2.10664 -0.00142 0.00000 -0.00412 -0.00412 2.10252 A39 2.08392 0.00224 0.00000 0.00574 0.00574 2.08966 A40 2.12365 0.00075 0.00000 0.00180 0.00181 2.12545 A41 2.10360 -0.00182 0.00000 -0.00479 -0.00479 2.09880 A42 2.05592 0.00107 0.00000 0.00299 0.00299 2.05891 A43 2.17313 -0.00048 0.00000 0.00183 0.00154 2.17468 A44 1.99710 0.00638 0.00000 0.01632 0.01611 2.01321 A45 2.04828 -0.00372 0.00000 -0.00579 -0.00591 2.04237 A46 2.12581 -0.00044 0.00000 -0.00207 -0.00199 2.12382 A47 2.09834 0.00031 0.00000 0.00126 0.00120 2.09955 A48 2.05902 0.00013 0.00000 0.00078 0.00073 2.05976 A49 2.09256 0.00324 0.00000 0.00668 0.00667 2.09924 A50 2.09718 -0.00289 0.00000 -0.00675 -0.00675 2.09043 A51 2.09344 -0.00035 0.00000 0.00007 0.00007 2.09351 A52 2.08208 -0.00120 0.00000 -0.00259 -0.00264 2.07944 A53 2.10038 0.00067 0.00000 0.00148 0.00151 2.10189 A54 2.10073 0.00053 0.00000 0.00110 0.00113 2.10186 A55 2.09991 -0.00125 0.00000 -0.00287 -0.00287 2.09704 A56 2.08827 0.00150 0.00000 0.00379 0.00379 2.09206 A57 2.09500 -0.00025 0.00000 -0.00093 -0.00092 2.09407 A58 2.11772 0.00337 0.00000 0.00661 0.00670 2.12443 A59 2.12152 -0.00638 0.00000 -0.01597 -0.01602 2.10550 A60 2.04395 0.00302 0.00000 0.00936 0.00931 2.05326 A61 1.82954 0.01814 0.00000 0.04890 0.04890 1.87843 D1 -0.80430 0.00234 0.00000 0.00892 0.00830 -0.79600 D2 2.42333 0.00198 0.00000 0.00648 0.00586 2.42919 D3 -2.81271 -0.01399 0.00000 -0.05281 -0.05223 -2.86493 D4 0.41492 -0.01436 0.00000 -0.05525 -0.05466 0.36026 D5 1.26333 0.00649 0.00000 0.01045 0.01048 1.27382 D6 -1.79223 0.00613 0.00000 0.00801 0.00805 -1.78418 D7 2.68055 -0.01089 0.00000 -0.03775 -0.03738 2.64317 D8 -0.52693 -0.01029 0.00000 -0.03409 -0.03371 -0.56064 D9 -1.59409 0.01634 0.00000 0.05234 0.05194 -1.54216 D10 1.48161 0.01694 0.00000 0.05600 0.05561 1.53722 D11 0.64675 -0.00618 0.00000 -0.01900 -0.01899 0.62777 D12 -2.56073 -0.00558 0.00000 -0.01534 -0.01531 -2.57605 D13 1.97094 -0.00802 0.00000 -0.03368 -0.03202 1.93892 D14 -1.56100 -0.00239 0.00000 0.00104 0.00291 -1.55809 D15 -0.14485 -0.00177 0.00000 -0.03457 -0.03582 -0.18067 D16 2.60640 0.00386 0.00000 0.00015 -0.00088 2.60551 D17 -2.26705 -0.00629 0.00000 -0.03452 -0.03525 -2.30230 D18 0.48419 -0.00066 0.00000 0.00020 -0.00031 0.48388 D19 3.01729 0.01063 0.00000 0.02484 0.02561 3.04290 D20 -1.12740 -0.00703 0.00000 -0.01868 -0.01901 -1.14641 D21 0.96840 -0.00580 0.00000 -0.01915 -0.01959 0.94881 D22 -3.11462 -0.00002 0.00000 0.00194 0.00197 -3.11264 D23 0.02409 -0.00027 0.00000 0.00019 0.00022 0.02431 D24 -0.05492 0.00114 0.00000 0.00591 0.00591 -0.04900 D25 3.08380 0.00090 0.00000 0.00416 0.00416 3.08795 D26 3.11205 -0.00117 0.00000 -0.00434 -0.00430 3.10775 D27 -0.02092 -0.00165 0.00000 -0.00729 -0.00726 -0.02818 D28 0.05456 -0.00110 0.00000 -0.00587 -0.00586 0.04870 D29 -3.07841 -0.00158 0.00000 -0.00882 -0.00882 -3.08723 D30 0.02165 -0.00056 0.00000 -0.00275 -0.00275 0.01890 D31 -3.13156 -0.00022 0.00000 -0.00129 -0.00130 -3.13286 D32 -3.11711 -0.00032 0.00000 -0.00102 -0.00100 -3.11811 D33 0.01287 0.00002 0.00000 0.00044 0.00045 0.01332 D34 0.01375 -0.00007 0.00000 -0.00062 -0.00063 0.01312 D35 3.13365 0.00051 0.00000 0.00253 0.00253 3.13617 D36 -3.11625 -0.00040 0.00000 -0.00205 -0.00206 -3.11831 D37 0.00365 0.00018 0.00000 0.00110 0.00110 0.00475 D38 -0.01401 0.00017 0.00000 0.00078 0.00078 -0.01323 D39 3.11412 0.00056 0.00000 0.00327 0.00329 3.11741 D40 -3.13391 -0.00040 0.00000 -0.00236 -0.00237 -3.13629 D41 -0.00578 -0.00002 0.00000 0.00013 0.00014 -0.00565 D42 -0.02110 0.00037 0.00000 0.00245 0.00247 -0.01863 D43 3.11214 0.00084 0.00000 0.00532 0.00534 3.11748 D44 3.13399 -0.00003 0.00000 -0.00009 -0.00008 3.13390 D45 -0.01596 0.00044 0.00000 0.00278 0.00279 -0.01317 D46 3.11466 -0.00035 0.00000 -0.00180 -0.00180 3.11285 D47 -0.01834 -0.00032 0.00000 -0.00157 -0.00157 -0.01990 D48 0.03605 -0.00101 0.00000 -0.00546 -0.00546 0.03060 D49 -3.09694 -0.00097 0.00000 -0.00523 -0.00522 -3.10216 D50 -3.11334 0.00025 0.00000 0.00128 0.00128 -3.11206 D51 0.02136 0.00032 0.00000 0.00164 0.00164 0.02300 D52 -0.03561 0.00094 0.00000 0.00506 0.00505 -0.03056 D53 3.09909 0.00102 0.00000 0.00542 0.00541 3.10450 D54 -0.01459 0.00049 0.00000 0.00276 0.00277 -0.01182 D55 3.13737 0.00013 0.00000 0.00077 0.00077 3.13814 D56 3.11868 0.00047 0.00000 0.00256 0.00257 3.12125 D57 -0.01255 0.00010 0.00000 0.00057 0.00057 -0.01197 D58 -0.00869 0.00007 0.00000 0.00045 0.00045 -0.00824 D59 -3.13508 -0.00053 0.00000 -0.00284 -0.00283 -3.13791 D60 3.12241 0.00046 0.00000 0.00252 0.00252 3.12493 D61 -0.00398 -0.00014 0.00000 -0.00076 -0.00076 -0.00474 D62 0.00915 -0.00015 0.00000 -0.00088 -0.00088 0.00827 D63 -3.12293 -0.00050 0.00000 -0.00271 -0.00271 -3.12564 D64 3.13554 0.00045 0.00000 0.00240 0.00240 3.13794 D65 0.00346 0.00010 0.00000 0.00056 0.00057 0.00402 D66 0.01365 -0.00034 0.00000 -0.00190 -0.00191 0.01174 D67 -3.12123 -0.00040 0.00000 -0.00223 -0.00223 -3.12346 D68 -3.13733 -0.00002 0.00000 -0.00014 -0.00014 -3.13747 D69 0.01098 -0.00008 0.00000 -0.00047 -0.00046 0.01051 D70 2.74455 0.00871 0.00000 0.04486 0.04469 2.78924 D71 -0.40189 0.00722 0.00000 0.03731 0.03715 -0.36474 D72 0.00368 0.00087 0.00000 0.00471 0.00474 0.00843 D73 3.14043 -0.00062 0.00000 -0.00285 -0.00279 3.13763 D74 -2.78416 -0.00630 0.00000 -0.03597 -0.03604 -2.82020 D75 0.35663 -0.00640 0.00000 -0.03617 -0.03620 0.32043 D76 -0.00338 -0.00053 0.00000 -0.00253 -0.00257 -0.00595 D77 3.13741 -0.00064 0.00000 -0.00272 -0.00273 3.13468 D78 -0.00281 -0.00107 0.00000 -0.00600 -0.00605 -0.00887 D79 3.13998 -0.00055 0.00000 -0.00290 -0.00292 3.13706 D80 -3.13966 0.00038 0.00000 0.00138 0.00132 -3.13835 D81 0.00313 0.00090 0.00000 0.00449 0.00445 0.00758 D82 0.00150 0.00088 0.00000 0.00488 0.00489 0.00639 D83 -3.13919 0.00086 0.00000 0.00475 0.00477 -3.13442 D84 -3.14129 0.00036 0.00000 0.00178 0.00174 -3.13954 D85 0.00121 0.00034 0.00000 0.00165 0.00163 0.00284 D86 -0.00123 -0.00054 0.00000 -0.00276 -0.00273 -0.00396 D87 -3.14048 -0.00008 0.00000 -0.00070 -0.00068 -3.14116 D88 3.13946 -0.00053 0.00000 -0.00262 -0.00261 3.13685 D89 0.00021 -0.00007 0.00000 -0.00056 -0.00056 -0.00035 D90 0.00224 0.00039 0.00000 0.00164 0.00165 0.00388 D91 -3.13859 0.00049 0.00000 0.00184 0.00181 -3.13678 D92 3.14147 -0.00007 0.00000 -0.00042 -0.00039 3.14108 D93 0.00065 0.00003 0.00000 -0.00022 -0.00023 0.00042 Item Value Threshold Converged? Maximum Force 0.060080 0.000450 NO RMS Force 0.017691 0.000300 NO Maximum Displacement 0.372270 0.001800 NO RMS Displacement 0.108828 0.001200 NO Predicted change in Energy=-5.460609D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.071245 0.022738 0.004911 2 6 0 -0.022732 0.020751 1.548444 3 6 0 1.207272 -0.016539 2.170325 4 6 0 1.325627 -0.054305 3.535426 5 6 0 0.202198 -0.078102 4.319925 6 6 0 -1.030631 -0.079336 3.722267 7 6 0 -1.138976 -0.041329 2.354117 8 1 0 -2.139350 -0.067211 1.925051 9 1 0 -1.933868 -0.121153 4.337734 10 1 0 0.288801 -0.113384 5.409818 11 1 0 2.316734 -0.075053 3.997603 12 1 0 2.118810 -0.020710 1.566894 13 6 0 0.942227 1.015859 -0.597074 14 6 0 1.489392 0.796388 -1.841219 15 6 0 2.367079 1.683033 -2.409982 16 6 0 2.708122 2.828625 -1.741451 17 6 0 2.160532 3.083245 -0.512303 18 6 0 1.284090 2.185933 0.042699 19 1 0 0.852048 2.427211 1.016301 20 1 0 2.411358 4.000196 0.026887 21 17 0 3.817541 3.962590 -2.458545 22 1 0 2.784078 1.474141 -3.398347 23 1 0 1.231968 -0.093964 -2.420077 24 6 0 -1.501739 0.471475 -0.483689 25 6 0 -1.772480 1.661622 -1.122884 26 6 0 -2.906986 1.833827 -1.875333 27 6 0 -3.803776 0.807509 -2.018084 28 6 0 -3.555691 -0.387104 -1.394226 29 6 0 -2.419845 -0.548763 -0.641565 30 1 0 -2.260723 -1.519341 -0.166182 31 1 0 -4.263522 -1.214601 -1.500521 32 1 0 -4.705633 0.939903 -2.622816 33 1 0 -3.092821 2.793418 -2.365833 34 1 0 -1.085227 2.504328 -1.031488 35 8 0 0.279617 -1.301984 -0.364465 36 1 0 0.177262 -1.374907 -1.310089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544296 0.000000 3 C 2.514989 1.378781 0.000000 4 C 3.797595 2.402458 1.370743 0.000000 5 C 4.324845 2.782350 2.373761 1.370436 0.000000 6 C 3.840517 2.398204 2.724092 2.363786 1.370060 7 C 2.581264 1.378029 2.353567 2.733117 2.380021 8 H 2.823488 2.151661 3.355981 3.820934 3.349386 9 H 4.718414 3.384187 3.817770 3.357450 2.136574 10 H 5.418596 3.876243 3.368573 2.142859 1.093898 11 H 4.653343 3.388312 2.138522 1.093769 2.138963 12 H 2.690358 2.142023 1.093183 2.122590 3.354977 13 C 1.541363 2.554336 2.965568 4.286001 5.091293 14 C 2.538172 3.791825 4.102795 5.445990 6.354627 15 C 3.812311 4.913605 5.021246 6.280991 7.285599 16 C 4.318294 5.115186 5.064534 6.169928 7.174190 17 C 3.822962 4.288611 4.208783 5.188969 6.097508 18 C 2.552993 2.943308 3.063262 4.149643 4.958932 19 H 2.767105 2.615237 2.725779 3.567659 4.196764 20 H 4.688707 4.906721 4.709385 5.470616 6.320054 21 Cl 6.059184 6.807477 6.638781 7.633661 8.680182 22 H 4.673500 5.870371 5.976500 7.248478 8.285365 23 H 2.755458 4.163723 4.591122 5.956372 6.818233 24 C 1.576834 2.553464 3.823701 4.942037 5.126416 25 C 2.617644 3.590274 4.747670 5.851711 6.045673 26 C 3.854450 4.829950 6.059565 7.124351 7.190530 27 C 4.317425 5.256939 6.582737 7.608875 7.550000 28 C 3.777157 4.615999 5.960634 6.945465 6.846074 29 C 2.502092 3.296458 4.620170 5.632078 5.631431 30 H 2.683485 3.212542 4.443497 5.358184 5.316794 31 H 4.623042 5.367177 6.696272 7.612203 7.423738 32 H 5.405894 6.338282 7.671469 8.676895 8.562990 33 H 4.735716 5.695146 6.852983 7.902978 7.987623 34 H 2.874120 3.735384 4.675674 5.763291 6.079804 35 O 1.419307 2.345264 2.989661 4.226109 4.842250 36 H 1.935043 3.187329 3.875483 5.151869 5.777489 6 7 8 9 10 6 C 0.000000 7 C 1.372959 0.000000 8 H 2.111727 1.088814 0.000000 9 H 1.093795 2.138449 2.422019 0.000000 10 H 2.142402 3.373581 4.247546 2.467727 0.000000 11 H 3.358672 3.826763 4.914491 4.264438 2.471504 12 H 3.816811 3.351614 4.273449 4.910381 4.257416 13 C 4.873225 3.762789 4.126775 5.823834 6.146943 14 C 6.170071 5.021048 5.300788 7.123205 7.405851 15 C 7.228752 6.161371 6.493363 8.202738 8.288283 16 C 7.230956 6.309555 6.732539 8.197912 8.102419 17 C 6.173897 5.372716 5.861318 7.110213 6.985222 18 C 4.901897 4.021766 4.509972 5.841680 5.923126 19 H 4.141196 3.442037 3.999554 5.028658 5.106355 20 H 6.491972 5.861297 6.391852 7.379018 7.099489 21 Cl 8.834272 7.984995 8.422574 9.795155 9.538171 22 H 8.226082 7.125857 7.413128 9.200594 9.291416 23 H 6.545835 5.330767 5.499694 7.462658 7.886520 24 C 4.267950 2.906494 2.549266 4.876891 6.187206 25 C 5.201611 3.923124 3.523261 5.746537 7.076420 26 C 6.205967 4.952809 4.318117 6.585675 8.190123 27 C 6.436494 5.190166 4.368497 6.689948 8.530590 28 C 5.713943 4.473270 3.622975 5.962919 7.819850 29 C 4.603619 3.297305 2.626420 5.021199 6.644212 30 H 4.325132 3.129654 2.548855 4.727263 6.290354 31 H 6.246433 5.098783 4.190842 6.380294 8.348000 32 H 7.403011 6.201107 5.318194 7.566888 9.517195 33 H 7.040618 5.842193 5.244424 7.401061 8.963571 34 H 5.410774 4.236222 4.057722 6.036711 7.087368 35 O 4.462398 3.315470 3.552175 5.329592 5.895354 36 H 5.334989 4.115497 4.188423 6.158464 6.838204 11 12 13 14 15 11 H 0.000000 12 H 2.439359 0.000000 13 C 4.918375 2.672374 0.000000 14 C 5.961186 3.560765 1.376755 0.000000 15 C 6.644589 4.333581 2.400409 1.371119 0.000000 16 C 6.443701 4.405809 2.777428 2.371760 1.369534 17 C 5.508039 3.736220 2.401153 2.728766 2.367370 18 C 4.671154 2.808772 1.376681 2.349921 2.727896 19 H 4.158701 2.810722 2.145466 3.351300 3.819495 20 H 5.690623 4.315657 3.384367 3.821547 3.362965 21 Cl 7.761239 5.912405 4.518377 3.978216 2.702328 22 H 7.570897 5.227885 3.383721 2.135465 1.092881 23 H 6.508740 4.085070 2.153833 1.092735 2.108625 24 C 5.912817 4.189930 2.506427 3.300805 4.488455 25 C 6.779166 5.020686 2.839563 3.450281 4.335092 26 C 8.088415 6.367643 4.137567 4.517254 5.303240 27 C 8.627170 6.972449 4.958551 5.296134 6.244964 28 C 7.978381 6.411119 4.778600 5.201280 6.355819 29 C 6.646914 5.074990 3.708578 4.304734 5.569817 30 H 6.354225 4.942647 4.107529 4.715051 6.058580 31 H 8.650301 7.181127 5.735067 6.103783 7.293029 32 H 9.704315 8.065326 6.000644 6.245785 7.114829 33 H 8.830896 7.109624 4.750772 5.025935 5.571840 34 H 6.596840 4.836658 2.552415 3.193961 3.806992 35 O 4.968183 2.958791 2.421891 2.836815 4.177555 36 H 5.868438 3.725654 2.609469 2.591970 3.918682 16 17 18 19 20 16 C 0.000000 17 C 1.369486 0.000000 18 C 2.371521 1.371622 0.000000 19 H 3.348334 2.116398 1.092143 0.000000 20 H 2.141884 1.092903 2.136009 2.425834 0.000000 21 Cl 1.740951 2.703107 3.978832 4.819346 2.855895 22 H 2.141425 3.362630 3.820655 4.912250 4.272247 23 H 3.343814 3.820535 3.356473 4.278944 4.913322 24 C 4.986085 4.498264 3.313199 3.408106 5.293853 25 C 4.671221 4.226393 3.313021 3.471367 4.929036 26 C 5.704120 5.394316 4.622548 4.779539 6.049495 27 C 6.823947 6.558912 5.659794 5.788578 7.280320 28 C 7.049598 6.745095 5.666458 5.758400 7.541461 29 C 6.237992 5.847055 4.654666 4.723371 6.669362 30 H 6.787908 6.391485 5.132093 5.163611 7.234010 31 H 8.062849 7.792081 6.687388 6.765076 8.607038 32 H 7.701158 7.496160 6.673406 6.807576 8.187667 33 H 5.834554 5.578287 5.032634 5.209119 6.121879 34 H 3.872817 3.337611 2.620862 2.820004 3.947643 35 O 4.985545 4.773880 3.652439 4.017597 5.728053 36 H 4.925547 4.944183 3.966697 4.508163 5.972472 21 22 23 24 25 21 Cl 0.000000 22 H 2.853708 0.000000 23 H 4.810644 2.413506 0.000000 24 C 6.662032 5.279090 3.397421 0.000000 25 C 6.190862 5.096577 3.713690 1.377795 0.000000 26 C 7.077502 5.902301 4.598267 2.401541 1.372203 27 C 8.260328 6.763827 5.131566 2.786873 2.378457 28 C 8.626538 6.904593 4.905097 2.405193 2.729605 29 C 7.909406 6.226782 4.087259 1.381569 2.352988 30 H 8.500105 6.697599 4.394386 2.154116 3.357408 31 H 9.644931 7.778158 5.683469 3.391791 3.823684 32 H 9.044784 7.548685 6.030347 3.880751 3.372546 33 H 7.009183 6.111016 5.200357 3.386063 2.137565 34 H 5.310381 4.651325 3.748158 2.146172 1.091248 35 O 6.679657 4.814938 2.567455 2.516465 3.683647 36 H 6.561971 4.390147 1.996321 2.628898 3.613454 26 27 28 29 30 26 C 0.000000 27 C 1.370379 0.000000 28 C 2.363221 1.370345 0.000000 29 C 2.726945 2.376877 1.372143 0.000000 30 H 3.818716 3.350341 2.113527 1.092396 0.000000 31 H 3.357616 2.137326 1.094109 2.140161 2.425806 32 H 2.143120 1.093881 2.143070 3.371396 4.249767 33 H 1.093590 2.137808 3.357676 3.820494 4.912305 34 H 2.116709 3.353070 3.820360 3.354789 4.280240 35 O 4.719160 4.884518 4.075168 2.816242 2.557320 36 H 4.486431 4.594873 3.862353 2.806137 2.696878 31 32 33 34 35 31 H 0.000000 32 H 2.469189 0.000000 33 H 4.264214 2.470370 0.000000 34 H 4.914467 4.252893 2.427855 0.000000 35 O 4.683841 5.914298 5.670196 4.098259 0.000000 36 H 4.447755 5.560959 5.402127 4.089005 0.953938 36 36 H 0.000000 Stoichiometry C19H15ClO Framework group C1[X(C19H15ClO)] Deg. of freedom 102 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 0.780986 0.003870 0.704654 2 6 0 1.546597 -1.231460 0.182495 3 6 0 1.037312 -2.484856 0.448321 4 6 0 1.680497 -3.626255 0.045260 5 6 0 2.874234 -3.540370 -0.622356 6 6 0 3.417465 -2.306146 -0.864542 7 6 0 2.765668 -1.168588 -0.456940 8 1 0 3.247950 -0.212027 -0.651649 9 1 0 4.380799 -2.226364 -1.376409 10 1 0 3.395795 -4.447015 -0.942641 11 1 0 1.245304 -4.605339 0.265106 12 1 0 0.097710 -2.581616 0.998624 13 6 0 -0.732315 -0.105198 0.432946 14 6 0 -1.642691 0.513851 1.259655 15 6 0 -2.991201 0.457821 1.018100 16 6 0 -3.460095 -0.216392 -0.077893 17 6 0 -2.574943 -0.821626 -0.929768 18 6 0 -1.229019 -0.756186 -0.673739 19 1 0 -0.549081 -1.234571 -1.381983 20 1 0 -2.932840 -1.350673 -1.816592 21 17 0 -5.170378 -0.287958 -0.395257 22 1 0 -3.684748 0.958796 1.698104 23 1 0 -1.314192 1.079372 2.135066 24 6 0 1.289740 1.299640 -0.035991 25 6 0 0.544760 2.029657 -0.936212 26 6 0 0.852376 3.332593 -1.237328 27 6 0 1.916767 3.948665 -0.632790 28 6 0 2.671725 3.244494 0.268335 29 6 0 2.357964 1.941112 0.560785 30 1 0 2.984378 1.420002 1.288370 31 1 0 3.523949 3.724864 0.758267 32 1 0 2.160169 4.989317 -0.865973 33 1 0 0.242150 3.881562 -1.959960 34 1 0 -0.308640 1.574531 -1.441576 35 8 0 1.017128 0.004281 2.104179 36 1 0 0.635734 0.802431 2.461241 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3595052 0.2201101 0.1550570 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 707 symmetry adapted cartesian basis functions of A symmetry. There are 665 symmetry adapted basis functions of A symmetry. 665 basis functions, 1019 primitive gaussians, 707 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1681.7090809237 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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. One-electron integrals computed using PRISM. NBasis= 665 RedAO= T EigKep= 1.03D-06 NBF= 665 NBsUse= 660 1.00D-06 EigRej= 8.25D-07 NBFU= 660 Initial guess from the checkpoint file: "/scratch/webmo-13362/672912/Gau-10999.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999665 0.006509 -0.002020 0.024978 Ang= 2.97 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. SCF Done: E(RB3LYP) = -1268.70595102 A.U. after 13 cycles NFock= 13 Conv=0.80D-08 -V/T= 2.0030 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 -0.008251625 0.030417427 0.019044313 2 6 0.004432148 -0.004198036 -0.014290882 3 6 0.023953022 -0.000925046 -0.013070763 4 6 0.022386617 -0.001173909 0.009583676 5 6 0.000743919 -0.000843747 0.026179642 6 6 -0.018571357 -0.001715154 0.015247852 7 6 -0.023233857 0.001776684 -0.012630394 8 1 0.004804595 0.002033296 -0.000152924 9 1 0.004717768 0.000349957 -0.004186356 10 1 -0.000553123 0.000656241 -0.006204644 11 1 -0.005352287 0.000083415 -0.003167223 12 1 -0.005770407 0.000441607 0.003007072 13 6 -0.008599157 -0.010685832 0.008388547 14 6 -0.005406640 -0.019613471 -0.010234027 15 6 0.009983930 -0.005294780 -0.025149222 16 6 0.005121389 0.005390048 -0.003226808 17 6 0.005680075 0.022869068 0.012569662 18 6 -0.009606313 0.006006755 0.021338250 19 1 0.002784076 -0.002435393 -0.005311644 20 1 -0.000841399 -0.005369539 -0.003958714 21 17 0.004898746 0.004597218 -0.002914643 22 1 -0.001949458 0.002100050 0.006109383 23 1 0.002097110 0.004134448 0.003561762 24 6 0.024972218 -0.031495530 -0.015730035 25 6 0.018064164 0.024112698 0.008353568 26 6 -0.007664098 0.021559637 -0.007085429 27 6 -0.021106767 0.003762323 -0.015155785 28 6 -0.017974008 -0.017103444 0.000674709 29 6 -0.003979016 -0.022226038 0.012430610 30 1 0.003483127 0.005217135 -0.003566557 31 1 0.004439443 0.004340607 0.001163703 32 1 0.005593229 -0.000928127 0.002856205 33 1 0.001767306 -0.005149008 0.003139784 34 1 -0.001809597 -0.005661034 -0.002389255 35 8 -0.007840700 -0.000536186 0.006121490 36 1 -0.001413072 -0.004494336 -0.011344924 ------------------------------------------------------------------- Cartesian Forces: Max 0.031495530 RMS 0.011410605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020847222 RMS 0.006557531 Search for a local minimum. Step number 2 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.09D-02 DEPred=-5.46D-02 R= 9.31D-01 TightC=F SS= 1.41D+00 RLast= 3.41D-01 DXNew= 5.0454D-01 1.0236D+00 Trust test= 9.31D-01 RLast= 3.41D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00389 0.00450 0.01538 0.01798 Eigenvalues --- 0.01831 0.01977 0.02798 0.02800 0.02805 Eigenvalues --- 0.02816 0.02818 0.02822 0.02823 0.02825 Eigenvalues --- 0.02829 0.02844 0.02845 0.02848 0.02859 Eigenvalues --- 0.02861 0.02861 0.02862 0.02863 0.02866 Eigenvalues --- 0.02867 0.02868 0.02869 0.02871 0.02872 Eigenvalues --- 0.02876 0.06609 0.07217 0.08054 0.15944 Eigenvalues --- 0.15997 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16068 0.18048 Eigenvalues --- 0.18509 0.21991 0.21997 0.21999 0.22000 Eigenvalues --- 0.22012 0.22929 0.22966 0.23410 0.23501 Eigenvalues --- 0.23986 0.24949 0.24998 0.25248 0.25835 Eigenvalues --- 0.29606 0.30337 0.32917 0.33010 0.33241 Eigenvalues --- 0.33242 0.33244 0.33248 0.33252 0.33258 Eigenvalues --- 0.33266 0.33331 0.33399 0.33440 0.33468 Eigenvalues --- 0.33500 0.33616 0.43766 0.50061 0.50081 Eigenvalues --- 0.50095 0.50270 0.50367 0.50549 0.55750 Eigenvalues --- 0.55842 0.55893 0.56367 0.56417 0.56616 Eigenvalues --- 0.56727 0.56762 0.56890 0.56954 0.57020 Eigenvalues --- 0.59105 0.60497 RFO step: Lambda=-1.77216209D-02 EMin= 2.31507243D-03 Quartic linear search produced a step of 0.66588. Iteration 1 RMS(Cart)= 0.15075270 RMS(Int)= 0.00592003 Iteration 2 RMS(Cart)= 0.01558863 RMS(Int)= 0.00130711 Iteration 3 RMS(Cart)= 0.00008477 RMS(Int)= 0.00130659 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00130659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91830 0.00056 0.02576 -0.03451 -0.00874 2.90956 R2 2.91275 0.00337 0.01623 -0.00593 0.01030 2.92306 R3 2.97978 -0.00721 0.00572 -0.05139 -0.04566 2.93412 R4 2.68210 0.00377 0.00968 0.00013 0.00982 2.69192 R5 2.60552 0.01983 0.04020 0.00180 0.04201 2.64753 R6 2.60410 0.01573 0.03960 -0.00937 0.03022 2.63432 R7 2.59033 0.01818 0.03659 0.00145 0.03804 2.62837 R8 2.06582 -0.00647 -0.01247 -0.01243 -0.02490 2.04092 R9 2.58975 0.02085 0.03749 0.00767 0.04516 2.63491 R10 2.06692 -0.00619 -0.01258 -0.01099 -0.02358 2.04335 R11 2.58904 0.01919 0.03664 0.00405 0.04069 2.62972 R12 2.06717 -0.00625 -0.01252 -0.01135 -0.02388 2.04329 R13 2.59452 0.01947 0.03874 0.00182 0.04056 2.63508 R14 2.06697 -0.00627 -0.01285 -0.01098 -0.02383 2.04314 R15 2.05756 -0.00440 -0.01645 0.00303 -0.01342 2.04414 R16 2.60169 0.01810 0.03716 0.00114 0.03830 2.63999 R17 2.60155 0.01908 0.03773 0.00318 0.04091 2.64246 R18 2.59104 0.01846 0.03647 0.00220 0.03866 2.62970 R19 2.06497 -0.00575 -0.01181 -0.00991 -0.02172 2.04325 R20 2.58804 0.01795 0.03545 0.00205 0.03751 2.62555 R21 2.06525 -0.00667 -0.01397 -0.01127 -0.02525 2.04000 R22 2.58795 0.01798 0.03567 0.00190 0.03758 2.62553 R23 3.28992 0.00732 0.01836 0.00834 0.02670 3.31662 R24 2.59199 0.01878 0.03723 0.00222 0.03945 2.63144 R25 2.06529 -0.00665 -0.01390 -0.01129 -0.02519 2.04010 R26 2.06385 -0.00638 -0.01298 -0.01119 -0.02416 2.03969 R27 2.60366 0.01841 0.03831 -0.00119 0.03818 2.64183 R28 2.61079 0.02036 0.04321 -0.00222 0.04204 2.65282 R29 2.59309 0.01919 0.03819 0.00190 0.04009 2.63317 R30 2.06216 -0.00571 -0.01341 -0.00743 -0.02084 2.04132 R31 2.58964 0.01934 0.03789 0.00414 0.04100 2.63064 R32 2.06659 -0.00623 -0.01298 -0.01061 -0.02359 2.04300 R33 2.58958 0.01995 0.03730 0.00677 0.04300 2.63257 R34 2.06714 -0.00630 -0.01276 -0.01129 -0.02405 2.04308 R35 2.59298 0.01839 0.03730 0.00107 0.03836 2.63134 R36 2.06757 -0.00627 -0.01248 -0.01153 -0.02401 2.04356 R37 2.06433 -0.00568 -0.01157 -0.00989 -0.02146 2.04287 R38 1.80268 0.01174 0.02039 0.00338 0.02377 1.82645 A1 1.95038 -0.00469 -0.03071 0.04415 0.01046 1.96084 A2 1.91620 0.00716 0.05234 -0.01305 0.03651 1.95271 A3 1.82467 -0.00007 -0.00389 -0.01583 -0.01902 1.80565 A4 1.86724 0.00518 0.01989 0.03607 0.05524 1.92248 A5 1.91473 0.00486 0.01669 0.01200 0.03004 1.94477 A6 1.99242 -0.01287 -0.05742 -0.06300 -0.11956 1.87286 A7 2.07017 0.00290 -0.01491 0.04047 0.02557 2.09574 A8 2.16395 -0.00608 0.01832 -0.06430 -0.04596 2.11799 A9 2.04621 0.00318 -0.00329 0.02365 0.02034 2.06655 A10 2.12581 -0.00199 0.00280 -0.01742 -0.01465 2.11116 A11 2.08863 0.00028 -0.00409 0.00643 0.00233 2.09096 A12 2.06874 0.00170 0.00129 0.01095 0.01222 2.08096 A13 2.09415 0.00006 0.00025 0.00202 0.00226 2.09640 A14 2.09391 -0.00066 -0.00144 -0.00467 -0.00612 2.08779 A15 2.09509 0.00060 0.00120 0.00270 0.00389 2.09898 A16 2.08053 -0.00005 -0.00199 0.00459 0.00257 2.08311 A17 2.10135 0.00009 0.00094 -0.00157 -0.00064 2.10070 A18 2.10115 -0.00003 0.00108 -0.00287 -0.00180 2.09935 A19 2.10097 0.00013 0.00280 -0.00292 -0.00017 2.10081 A20 2.09168 0.00077 0.00034 0.00641 0.00675 2.09843 A21 2.09049 -0.00089 -0.00312 -0.00342 -0.00654 2.08395 A22 2.11757 -0.00129 -0.00039 -0.00922 -0.00967 2.10790 A23 2.11170 -0.00153 0.00109 -0.01687 -0.01578 2.09592 A24 2.05390 0.00282 -0.00070 0.02615 0.02544 2.07934 A25 2.10777 -0.00139 0.00189 -0.01149 -0.00960 2.09817 A26 2.12868 0.00089 0.00064 0.00439 0.00504 2.13372 A27 2.04514 0.00051 -0.00239 0.00691 0.00450 2.04964 A28 2.12490 0.00035 0.00224 -0.00098 0.00124 2.12614 A29 2.11177 -0.00028 0.00089 -0.00369 -0.00279 2.10898 A30 2.04648 -0.00007 -0.00314 0.00473 0.00159 2.04807 A31 2.09189 -0.00145 -0.00158 -0.00749 -0.00907 2.08282 A32 2.08954 0.00177 0.00408 0.00815 0.01222 2.10176 A33 2.10172 -0.00032 -0.00249 -0.00062 -0.00312 2.09860 A34 2.08756 0.00208 0.00170 0.01071 0.01240 2.09997 A35 2.09724 -0.00111 -0.00110 -0.00535 -0.00648 2.09077 A36 2.09832 -0.00097 -0.00057 -0.00527 -0.00587 2.09245 A37 2.09097 -0.00106 -0.00107 -0.00487 -0.00596 2.08502 A38 2.10252 -0.00048 -0.00274 -0.00159 -0.00435 2.09817 A39 2.08966 0.00154 0.00382 0.00652 0.01033 2.09999 A40 2.12545 -0.00042 0.00120 -0.00403 -0.00284 2.12261 A41 2.09880 -0.00055 -0.00319 -0.00084 -0.00402 2.09478 A42 2.05891 0.00097 0.00199 0.00487 0.00687 2.06578 A43 2.17468 -0.00466 0.00103 -0.00815 -0.01705 2.15763 A44 2.01321 0.00562 0.01073 0.04474 0.04656 2.05977 A45 2.04237 0.00092 -0.00394 0.02502 0.01681 2.05919 A46 2.12382 -0.00127 -0.00132 -0.01550 -0.01453 2.10929 A47 2.09955 -0.00001 0.00080 0.00150 0.00108 2.10063 A48 2.05976 0.00128 0.00049 0.01390 0.01323 2.07299 A49 2.09924 0.00106 0.00444 0.00042 0.00501 2.10424 A50 2.09043 -0.00141 -0.00450 -0.00469 -0.00926 2.08116 A51 2.09351 0.00035 0.00005 0.00425 0.00421 2.09772 A52 2.07944 -0.00027 -0.00176 0.00513 0.00244 2.08187 A53 2.10189 0.00005 0.00101 -0.00355 -0.00209 2.09980 A54 2.10186 0.00022 0.00075 -0.00158 -0.00037 2.10148 A55 2.09704 -0.00043 -0.00191 0.00016 -0.00160 2.09544 A56 2.09206 0.00101 0.00252 0.00479 0.00724 2.09930 A57 2.09407 -0.00059 -0.00062 -0.00496 -0.00566 2.08841 A58 2.12443 -0.00000 0.00446 -0.01519 -0.00842 2.11601 A59 2.10550 -0.00343 -0.01066 -0.01060 -0.02242 2.08308 A60 2.05326 0.00344 0.00620 0.02579 0.03082 2.08408 A61 1.87843 0.00613 0.03256 0.00427 0.03683 1.91526 D1 -0.79600 -0.00056 0.00553 -0.12060 -0.11545 -0.91145 D2 2.42919 -0.00073 0.00390 -0.11927 -0.11574 2.31345 D3 -2.86493 -0.00872 -0.03478 -0.18472 -0.21954 -3.08447 D4 0.36026 -0.00890 -0.03640 -0.18339 -0.21983 0.14043 D5 1.27382 0.00280 0.00698 -0.09307 -0.08567 1.18815 D6 -1.78418 0.00262 0.00536 -0.09174 -0.08596 -1.87014 D7 2.64317 -0.00398 -0.02489 -0.07144 -0.09610 2.54707 D8 -0.56064 -0.00388 -0.02244 -0.07488 -0.09709 -0.65773 D9 -1.54216 0.00536 0.03458 -0.03852 -0.00434 -1.54649 D10 1.53722 0.00546 0.03703 -0.04196 -0.00532 1.53189 D11 0.62777 -0.00413 -0.01264 -0.08528 -0.09777 0.52999 D12 -2.57605 -0.00402 -0.01020 -0.08873 -0.09876 -2.67480 D13 1.93892 -0.00231 -0.02132 -0.06727 -0.08681 1.85211 D14 -1.55809 0.00413 0.00194 0.13837 0.14269 -1.41540 D15 -0.18067 -0.00392 -0.02385 -0.13509 -0.16146 -0.34212 D16 2.60551 0.00251 -0.00059 0.07055 0.06803 2.67355 D17 -2.30230 -0.00562 -0.02347 -0.13610 -0.15972 -2.46203 D18 0.48388 0.00082 -0.00021 0.06954 0.06977 0.55365 D19 3.04290 0.00086 0.01705 -0.06226 -0.04280 3.00010 D20 -1.14641 -0.00223 -0.01266 -0.01315 -0.02618 -1.17258 D21 0.94881 -0.00071 -0.01304 -0.00047 -0.01555 0.93326 D22 -3.11264 0.00097 0.00131 0.02263 0.02396 -3.08868 D23 0.02431 0.00056 0.00014 0.01248 0.01270 0.03701 D24 -0.04900 0.00069 0.00394 0.01705 0.02104 -0.02796 D25 3.08795 0.00028 0.00277 0.00690 0.00977 3.09773 D26 3.10775 -0.00045 -0.00286 -0.01403 -0.01692 3.09083 D27 -0.02818 -0.00096 -0.00484 -0.02573 -0.03046 -0.05864 D28 0.04870 -0.00062 -0.00390 -0.01354 -0.01751 0.03119 D29 -3.08723 -0.00114 -0.00587 -0.02524 -0.03105 -3.11828 D30 0.01890 -0.00043 -0.00183 -0.01093 -0.01266 0.00624 D31 -3.13286 -0.00027 -0.00086 -0.00654 -0.00735 -3.14021 D32 -3.11811 -0.00002 -0.00067 -0.00088 -0.00143 -3.11955 D33 0.01332 0.00015 0.00030 0.00351 0.00388 0.01720 D34 0.01312 -0.00007 -0.00042 -0.00007 -0.00041 0.01271 D35 3.13617 0.00035 0.00168 0.00901 0.01074 -3.13627 D36 -3.11831 -0.00023 -0.00137 -0.00441 -0.00570 -3.12400 D37 0.00475 0.00020 0.00073 0.00467 0.00545 0.01020 D38 -0.01323 0.00011 0.00052 0.00324 0.00375 -0.00948 D39 3.11741 0.00047 0.00219 0.01005 0.01225 3.12966 D40 -3.13629 -0.00031 -0.00158 -0.00586 -0.00740 3.13950 D41 -0.00565 0.00005 0.00009 0.00096 0.00110 -0.00455 D42 -0.01863 0.00029 0.00164 0.00425 0.00578 -0.01285 D43 3.11748 0.00078 0.00356 0.01545 0.01907 3.13655 D44 3.13390 -0.00007 -0.00006 -0.00262 -0.00273 3.13118 D45 -0.01317 0.00041 0.00186 0.00858 0.01055 -0.00261 D46 3.11285 -0.00036 -0.00120 -0.01104 -0.01224 3.10061 D47 -0.01990 -0.00060 -0.00104 -0.01966 -0.02070 -0.04061 D48 0.03060 -0.00048 -0.00363 -0.00771 -0.01135 0.01924 D49 -3.10216 -0.00072 -0.00348 -0.01632 -0.01981 -3.12197 D50 -3.11206 0.00052 0.00085 0.01500 0.01585 -3.09620 D51 0.02300 0.00055 0.00109 0.01588 0.01699 0.03999 D52 -0.03056 0.00055 0.00336 0.01104 0.01441 -0.01615 D53 3.10450 0.00059 0.00360 0.01193 0.01555 3.12005 D54 -0.01182 0.00018 0.00184 0.00131 0.00314 -0.00868 D55 3.13814 -0.00007 0.00051 -0.00370 -0.00321 3.13492 D56 3.12125 0.00041 0.00171 0.00958 0.01129 3.13255 D57 -0.01197 0.00016 0.00038 0.00458 0.00494 -0.00703 D58 -0.00824 0.00008 0.00030 0.00227 0.00258 -0.00565 D59 -3.13791 -0.00033 -0.00189 -0.00659 -0.00845 3.13683 D60 3.12493 0.00033 0.00168 0.00735 0.00900 3.13393 D61 -0.00474 -0.00008 -0.00051 -0.00151 -0.00203 -0.00677 D62 0.00827 -0.00002 -0.00059 0.00093 0.00035 0.00862 D63 -3.12564 -0.00034 -0.00181 -0.00725 -0.00901 -3.13465 D64 3.13794 0.00039 0.00160 0.00980 0.01138 -3.13387 D65 0.00402 0.00008 0.00038 0.00162 0.00203 0.00605 D66 0.01174 -0.00031 -0.00127 -0.00789 -0.00915 0.00259 D67 -3.12346 -0.00034 -0.00149 -0.00874 -0.01023 -3.13369 D68 -3.13747 -0.00000 -0.00009 0.00019 0.00014 -3.13732 D69 0.01051 -0.00003 -0.00031 -0.00066 -0.00093 0.00958 D70 2.78924 0.00759 0.02976 0.19310 0.21909 3.00833 D71 -0.36474 0.00675 0.02474 0.18388 0.20564 -0.15910 D72 0.00843 0.00022 0.00316 -0.01911 -0.01581 -0.00738 D73 3.13763 -0.00062 -0.00186 -0.02834 -0.02926 3.10838 D74 -2.82020 -0.00491 -0.02400 -0.16352 -0.19146 -3.01166 D75 0.32043 -0.00480 -0.02410 -0.15738 -0.18481 0.13563 D76 -0.00595 -0.00027 -0.00171 0.01836 0.01718 0.01123 D77 3.13468 -0.00016 -0.00182 0.02450 0.02383 -3.12467 D78 -0.00887 -0.00037 -0.00403 0.00162 -0.00310 -0.01197 D79 3.13706 -0.00015 -0.00194 0.00550 0.00354 3.14059 D80 -3.13835 0.00046 0.00088 0.01072 0.01022 -3.12813 D81 0.00758 0.00068 0.00296 0.01460 0.01686 0.02443 D82 0.00639 0.00055 0.00325 0.01746 0.02108 0.02747 D83 -3.13442 0.00048 0.00318 0.00927 0.01282 -3.12159 D84 -3.13954 0.00032 0.00116 0.01355 0.01434 -3.12520 D85 0.00284 0.00026 0.00108 0.00536 0.00608 0.00892 D86 -0.00396 -0.00058 -0.00182 -0.01814 -0.01960 -0.02356 D87 -3.14116 -0.00016 -0.00045 -0.01447 -0.01525 3.12678 D88 3.13685 -0.00051 -0.00174 -0.00995 -0.01134 3.12552 D89 -0.00035 -0.00010 -0.00038 -0.00628 -0.00698 -0.00733 D90 0.00388 0.00045 0.00110 -0.00010 0.00035 0.00423 D91 -3.13678 0.00035 0.00121 -0.00604 -0.00628 3.14013 D92 3.14108 0.00004 -0.00026 -0.00375 -0.00394 3.13714 D93 0.00042 -0.00006 -0.00015 -0.00969 -0.01057 -0.01015 Item Value Threshold Converged? Maximum Force 0.020847 0.000450 NO RMS Force 0.006558 0.000300 NO Maximum Displacement 0.619448 0.001800 NO RMS Displacement 0.159622 0.001200 NO Predicted change in Energy=-1.765331D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017910 0.086422 -0.035789 2 6 0 0.013561 0.052756 1.503192 3 6 0 1.225245 -0.150789 2.176409 4 6 0 1.265833 -0.246922 3.563362 5 6 0 0.089953 -0.148386 4.306173 6 6 0 -1.121412 0.031181 3.645209 7 6 0 -1.158673 0.123216 2.254325 8 1 0 -2.111722 0.258014 1.760745 9 1 0 -2.043058 0.098319 4.206472 10 1 0 0.117503 -0.217638 5.384863 11 1 0 2.213168 -0.402850 4.060793 12 1 0 2.141853 -0.249664 1.613852 13 6 0 1.011640 1.080026 -0.623511 14 6 0 1.647187 0.799139 -1.835472 15 6 0 2.542427 1.690891 -2.418408 16 6 0 2.807453 2.899823 -1.787036 17 6 0 2.179652 3.217895 -0.589099 18 6 0 1.289723 2.310474 -0.020187 19 1 0 0.806391 2.578890 0.906825 20 1 0 2.381950 4.160480 -0.103214 21 17 0 3.939961 4.030268 -2.508018 22 1 0 3.025567 1.448106 -3.352751 23 1 0 1.458222 -0.128125 -2.358502 24 6 0 -1.437548 0.403599 -0.578752 25 6 0 -1.796899 1.635647 -1.133121 26 6 0 -3.036396 1.809414 -1.745542 27 6 0 -3.938469 0.752554 -1.830282 28 6 0 -3.603259 -0.476304 -1.266135 29 6 0 -2.365987 -0.646895 -0.650541 30 1 0 -2.117320 -1.604550 -0.214987 31 1 0 -4.297503 -1.304243 -1.310569 32 1 0 -4.891577 0.886855 -2.322664 33 1 0 -3.287721 2.773661 -2.164892 34 1 0 -1.124277 2.478704 -1.072205 35 8 0 0.286106 -1.255939 -0.403000 36 1 0 0.165845 -1.369023 -1.355313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539671 0.000000 3 C 2.548631 1.401010 0.000000 4 C 3.835754 2.429464 1.390874 0.000000 5 C 4.349644 2.811227 2.413460 1.394336 0.000000 6 C 3.843243 2.424225 2.774398 2.404783 1.391590 7 C 2.558773 1.394022 2.400877 2.780073 2.417211 8 H 2.764241 2.150649 3.387513 3.861641 3.389947 9 H 4.700867 3.396981 3.855517 3.388442 2.149543 10 H 5.430862 3.892466 3.394958 2.153459 1.081262 11 H 4.690318 3.403993 2.142529 1.081293 2.152442 12 H 2.738402 2.152517 1.080008 2.137290 3.386612 13 C 1.546815 2.564041 3.065955 4.399467 5.163359 14 C 2.553306 3.791108 4.144344 5.512449 6.406449 15 C 3.847924 4.945462 5.122411 6.416104 7.390369 16 C 4.354855 5.170805 5.245809 6.395730 7.335092 17 C 3.865430 4.368951 4.461721 5.484794 6.297807 18 C 2.580029 3.007751 3.299546 4.402576 5.118870 19 H 2.789335 2.713961 3.039478 3.905572 4.416660 20 H 4.728828 5.006316 5.012154 5.840778 6.577406 21 Cl 6.109876 6.879464 6.840671 7.893477 8.872255 22 H 4.703102 5.882122 6.030691 7.335012 8.356179 23 H 2.760433 4.127038 4.540948 5.926180 6.803710 24 C 1.552669 2.561894 3.871527 4.988844 5.147858 25 C 2.601737 3.568397 4.824696 5.914503 6.027346 26 C 3.873398 4.789818 6.114382 7.135976 7.087333 27 C 4.362880 5.217308 6.597995 7.561422 7.395671 28 C 3.832120 4.585899 5.938983 6.861831 6.693128 29 C 2.535575 3.284863 4.597250 5.577372 5.554203 30 H 2.701670 3.199915 4.359465 5.250219 5.237686 31 H 4.676957 5.323905 6.632512 7.471535 7.220357 32 H 5.442713 6.276406 7.663803 8.593280 8.356365 33 H 4.737721 5.635302 6.911307 7.916545 7.862679 34 H 2.832176 3.716526 4.794578 5.884739 6.107610 35 O 1.424501 2.328204 2.959170 4.208326 4.841638 36 H 1.973127 3.196201 3.883231 5.163570 5.792076 6 7 8 9 10 6 C 0.000000 7 C 1.394423 0.000000 8 H 2.140881 1.081710 0.000000 9 H 1.081182 2.143277 2.451897 0.000000 10 H 2.150167 3.397804 4.281346 2.481221 0.000000 11 H 3.388292 3.861267 4.942837 4.288106 2.485816 12 H 3.854112 3.382708 4.286282 4.935205 4.280134 13 C 4.885893 3.729300 4.014445 5.798591 6.211600 14 C 6.188115 5.005613 5.230200 7.114362 7.450303 15 C 7.276387 6.163617 6.417130 8.212916 8.391292 16 C 7.292076 6.306528 6.615450 8.203537 8.269857 17 C 6.243520 5.367170 5.718265 7.110593 7.193301 18 C 4.944075 3.994014 4.353635 5.819425 6.081120 19 H 4.207849 3.421632 3.825052 5.016000 5.324281 20 H 6.585995 5.864597 6.236719 7.392918 7.376627 21 Cl 8.914729 7.996314 8.311143 9.815351 9.744407 22 H 8.256909 7.120569 7.345468 9.200801 9.358282 23 H 6.536393 5.309377 5.464595 7.443731 7.859087 24 C 4.252115 2.860545 2.439047 4.833034 6.194258 25 C 5.085571 3.764250 3.220473 5.561945 7.041571 26 C 5.990782 4.729487 3.944098 6.272243 8.055973 27 C 6.199773 4.980698 4.059193 6.361054 8.333697 28 C 5.526156 4.327710 3.453391 5.719602 7.625402 29 C 4.523518 3.238662 2.588013 4.924450 6.540496 30 H 4.309125 3.162544 2.715270 4.738626 6.186782 31 H 6.035780 4.959674 4.080595 6.122699 8.093318 32 H 7.110684 5.955380 4.979685 7.166971 9.258335 33 H 6.780218 5.575589 4.808542 7.021462 8.805807 34 H 5.314543 4.076189 3.732575 5.863005 7.106758 35 O 4.475017 3.324279 3.566991 5.339125 5.882675 36 H 5.350030 4.124392 4.188601 6.161640 6.837982 11 12 13 14 15 11 H 0.000000 12 H 2.452768 0.000000 13 C 5.058190 2.837472 0.000000 14 C 6.044092 3.639027 1.397021 0.000000 15 C 6.817053 4.492809 2.436826 1.391579 0.000000 16 C 6.742249 4.682770 2.808985 2.400299 1.389383 17 C 5.893421 4.108331 2.436374 2.772606 2.410335 18 C 4.986911 3.154444 1.398332 2.388969 2.775718 19 H 4.562599 3.206878 2.151894 3.375596 3.854807 20 H 6.179921 4.738706 3.411401 3.852170 3.388915 21 Cl 8.110711 6.208126 4.564029 4.018623 2.726503 22 H 7.684182 5.322642 3.411765 2.150169 1.079521 23 H 6.469371 4.032582 2.160847 1.081243 2.118469 24 C 5.958479 4.248102 2.541274 3.354308 4.569645 25 C 6.871161 5.158878 2.907973 3.613138 4.526009 26 C 8.134221 6.506888 4.263515 4.792149 5.620504 27 C 8.595485 7.059519 5.105596 5.585852 6.574829 28 C 7.887483 6.430552 4.912476 5.433055 6.617698 29 C 6.574564 5.060226 3.793593 4.427261 5.716916 30 H 6.203184 4.829173 4.142974 4.751337 6.117863 31 H 8.488396 7.150501 5.860357 6.327644 7.548694 32 H 9.637908 8.139838 6.145926 6.557476 7.477972 33 H 8.894333 7.273216 4.871218 5.325465 5.935258 34 H 6.766798 5.032544 2.592251 3.329343 3.984674 35 O 4.936271 2.919602 2.455963 2.850941 4.223347 36 H 5.870198 3.738116 2.692349 2.669429 4.017634 16 17 18 19 20 16 C 0.000000 17 C 1.389372 0.000000 18 C 2.402621 1.392497 0.000000 19 H 3.371073 2.128841 1.079356 0.000000 20 H 2.146058 1.079572 2.149971 2.450304 0.000000 21 Cl 1.755078 2.727799 4.021288 4.856636 2.868351 22 H 2.146280 3.389025 3.855232 4.934309 4.281437 23 H 3.363847 3.853193 3.382731 4.291290 4.932720 24 C 5.070612 4.583067 3.374340 3.460359 5.378554 25 C 4.819315 4.314212 3.349813 3.439215 4.989816 26 C 5.944853 5.525246 4.684359 4.732246 6.130516 27 C 7.079554 6.711918 5.747830 5.774162 7.385419 28 C 7.264076 6.895473 5.767130 5.788003 7.659953 29 C 6.374583 5.966843 4.744217 4.784878 6.778888 30 H 6.856683 6.469923 5.193583 5.225679 7.313788 31 H 8.269316 7.932452 6.778522 6.785668 8.714126 32 H 7.975838 7.644690 6.748078 6.764571 8.279298 33 H 6.108178 5.707244 5.076150 5.122024 6.190230 34 H 4.018310 3.419904 2.638643 2.766599 4.007610 35 O 5.054019 4.861619 3.724660 4.085615 5.815499 36 H 5.038603 5.067772 4.072389 4.594952 6.087222 21 22 23 24 25 21 Cl 0.000000 22 H 2.866575 0.000000 23 H 4.844958 2.435078 0.000000 24 C 6.767008 5.357747 3.440308 0.000000 25 C 6.366798 5.312072 3.899777 1.397998 0.000000 26 C 7.360919 6.281804 4.932684 2.427762 1.393416 27 C 8.559930 7.162367 5.493531 2.818280 2.419134 28 C 8.874212 7.211010 5.189710 2.436603 2.782259 29 C 8.067903 6.384342 4.220288 1.403813 2.401404 30 H 8.584860 6.753781 4.422555 2.151065 3.382975 31 H 9.886694 8.085375 5.967394 3.410517 3.863608 32 H 9.376112 8.003578 6.430507 3.899370 3.398932 33 H 7.344126 6.559399 5.566132 3.399437 2.140602 34 H 5.487752 4.846053 3.888369 2.155851 1.080220 35 O 6.762081 4.849488 2.543582 2.399154 3.637754 36 H 6.687677 4.483747 2.053401 2.513186 3.595799 26 27 28 29 30 26 C 0.000000 27 C 1.392073 0.000000 28 C 2.403262 1.393097 0.000000 29 C 2.771629 2.413078 1.392444 0.000000 30 H 3.852590 3.388466 2.141465 1.081040 0.000000 31 H 3.387396 2.151610 1.081403 2.144411 2.458390 32 H 2.150786 1.081153 2.152723 3.395142 4.283213 33 H 1.081107 2.149490 3.386680 3.852669 4.933630 34 H 2.134838 3.387322 3.861999 3.389545 4.288814 35 O 4.715700 4.890625 4.059556 2.732363 2.435844 36 H 4.528696 4.644575 3.874410 2.725499 2.562940 31 32 33 34 35 31 H 0.000000 32 H 2.485593 0.000000 33 H 4.287054 2.481387 0.000000 34 H 4.943367 4.276702 2.441609 0.000000 35 O 4.672845 5.923266 5.666937 4.047786 0.000000 36 H 4.464042 5.621590 5.453839 4.068116 0.966515 36 36 H 0.000000 Stoichiometry C19H15ClO Framework group C1[X(C19H15ClO)] Deg. of freedom 102 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 0.710308 -0.030645 0.684488 2 6 0 1.457146 -1.273785 0.167360 3 6 0 1.021355 -2.555405 0.528423 4 6 0 1.718526 -3.688748 0.123435 5 6 0 2.873558 -3.561422 -0.647188 6 6 0 3.327086 -2.291773 -0.991902 7 6 0 2.627659 -1.157668 -0.580779 8 1 0 3.000637 -0.180298 -0.855974 9 1 0 4.227189 -2.176220 -1.579624 10 1 0 3.415897 -4.439977 -0.968341 11 1 0 1.362070 -4.667542 0.413429 12 1 0 0.140071 -2.669618 1.142190 13 6 0 -0.809593 -0.099270 0.405511 14 6 0 -1.716517 0.455577 1.311769 15 6 0 -3.087157 0.455331 1.071277 16 6 0 -3.571663 -0.101724 -0.105723 17 6 0 -2.695707 -0.646920 -1.036215 18 6 0 -1.327898 -0.640088 -0.775254 19 1 0 -0.662950 -1.061570 -1.513635 20 1 0 -3.073488 -1.073567 -1.953129 21 17 0 -5.298697 -0.114890 -0.417936 22 1 0 -3.768351 0.884943 1.790146 23 1 0 -1.374085 0.904982 2.233649 24 6 0 1.301781 1.282623 0.104599 25 6 0 0.672492 2.044649 -0.884193 26 6 0 1.172774 3.292225 -1.251455 27 6 0 2.304266 3.812284 -0.629255 28 6 0 2.954009 3.057314 0.344692 29 6 0 2.455285 1.808832 0.707279 30 1 0 2.968620 1.231293 1.463309 31 1 0 3.842254 3.439813 0.828580 32 1 0 2.678120 4.788694 -0.904477 33 1 0 0.665972 3.859072 -2.019979 34 1 0 -0.199778 1.663390 -1.394745 35 8 0 0.983622 -0.037452 2.082507 36 1 0 0.660439 0.781031 2.482243 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3647549 0.2079558 0.1514079 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 707 symmetry adapted cartesian basis functions of A symmetry. There are 665 symmetry adapted basis functions of A symmetry. 665 basis functions, 1019 primitive gaussians, 707 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1664.8803692994 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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. One-electron integrals computed using PRISM. NBasis= 665 RedAO= T EigKep= 1.13D-06 NBF= 665 NBsUse= 660 1.00D-06 EigRej= 9.87D-07 NBFU= 660 Initial guess from the checkpoint file: "/scratch/webmo-13362/672912/Gau-10999.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999790 -0.008392 0.002852 0.018487 Ang= -2.35 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. SCF Done: E(RB3LYP) = -1268.72206335 A.U. after 14 cycles NFock= 14 Conv=0.45D-08 -V/T= 2.0036 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 -0.008469760 0.009118526 0.003663792 2 6 -0.000201952 -0.001084513 0.001231507 3 6 -0.002616138 0.000185651 0.000257366 4 6 -0.003548931 0.000473018 -0.002225979 5 6 -0.001114051 0.000090786 -0.003829603 6 6 0.003639087 -0.000420108 -0.000399903 7 6 0.001417532 0.002688315 0.002986834 8 1 0.000768591 0.000633441 0.001166461 9 1 -0.001284019 0.000090909 0.001149618 10 1 0.000140872 -0.000121239 0.001534519 11 1 0.001298308 -0.000203808 0.000820710 12 1 0.001549484 0.000589452 -0.001697088 13 6 0.000082742 -0.001147364 -0.001208805 14 6 0.000903767 0.001773506 0.001127496 15 6 -0.001083432 0.001641377 0.002709866 16 6 -0.002422178 -0.002543233 0.001564673 17 6 -0.000315656 -0.002448390 -0.001766159 18 6 0.000541286 -0.001882882 -0.002065702 19 1 -0.000674190 -0.000340233 0.002705796 20 1 0.000441578 0.001417241 0.000680633 21 17 0.000109003 0.000214935 -0.000059109 22 1 0.000824988 -0.000264016 -0.001373666 23 1 0.000234291 -0.001329191 0.000401263 24 6 0.001167353 -0.002833529 -0.010234394 25 6 -0.002189971 -0.001852551 0.004583605 26 6 -0.000668049 -0.003000751 0.001246498 27 6 0.002869028 0.000674996 0.002087384 28 6 0.003235831 0.003549089 0.000588294 29 6 -0.002167530 0.002774161 -0.000435699 30 1 0.000960669 -0.000701473 -0.000717418 31 1 -0.001027248 -0.001133396 0.000012378 32 1 -0.001399712 0.000226827 -0.000677728 33 1 -0.000651045 0.001379556 -0.000915805 34 1 0.001721290 -0.000044432 -0.001822279 35 8 0.008941223 -0.007224478 -0.002941567 36 1 -0.001013065 0.001053804 0.001852213 ------------------------------------------------------------------- Cartesian Forces: Max 0.010234394 RMS 0.002530737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009481105 RMS 0.001846643 Search for a local minimum. Step number 3 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.61D-02 DEPred=-1.77D-02 R= 9.13D-01 TightC=F SS= 1.41D+00 RLast= 7.16D-01 DXNew= 8.4853D-01 2.1466D+00 Trust test= 9.13D-01 RLast= 7.16D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00396 0.00469 0.01535 0.01739 Eigenvalues --- 0.01816 0.01885 0.02681 0.02799 0.02802 Eigenvalues --- 0.02817 0.02818 0.02822 0.02825 0.02828 Eigenvalues --- 0.02830 0.02844 0.02845 0.02847 0.02859 Eigenvalues --- 0.02861 0.02861 0.02861 0.02863 0.02866 Eigenvalues --- 0.02867 0.02868 0.02869 0.02872 0.02874 Eigenvalues --- 0.02878 0.05733 0.07670 0.09409 0.15756 Eigenvalues --- 0.15995 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16033 0.16113 0.17525 Eigenvalues --- 0.18306 0.21990 0.21999 0.21999 0.22004 Eigenvalues --- 0.22022 0.22968 0.23403 0.23433 0.23839 Eigenvalues --- 0.24380 0.24959 0.25000 0.25555 0.27537 Eigenvalues --- 0.29640 0.30823 0.32820 0.33239 0.33241 Eigenvalues --- 0.33244 0.33247 0.33249 0.33258 0.33266 Eigenvalues --- 0.33283 0.33358 0.33423 0.33464 0.33472 Eigenvalues --- 0.33511 0.33756 0.43523 0.50283 0.50285 Eigenvalues --- 0.50346 0.50483 0.50627 0.50676 0.55413 Eigenvalues --- 0.55836 0.55895 0.56076 0.56373 0.56432 Eigenvalues --- 0.56641 0.56731 0.56767 0.56891 0.57005 Eigenvalues --- 0.57470 0.60519 RFO step: Lambda=-5.14848196D-03 EMin= 2.30084422D-03 Quartic linear search produced a step of -0.00525. Iteration 1 RMS(Cart)= 0.11235134 RMS(Int)= 0.00302600 Iteration 2 RMS(Cart)= 0.00605278 RMS(Int)= 0.00027359 Iteration 3 RMS(Cart)= 0.00001617 RMS(Int)= 0.00027347 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90956 0.00093 0.00005 0.00117 0.00121 2.91077 R2 2.92306 -0.00509 -0.00005 -0.01606 -0.01611 2.90695 R3 2.93412 0.00031 0.00024 -0.00288 -0.00264 2.93148 R4 2.69192 0.00779 -0.00005 0.01732 0.01726 2.70918 R5 2.64753 -0.00316 -0.00022 -0.00370 -0.00391 2.64361 R6 2.63432 0.00054 -0.00016 0.00188 0.00172 2.63604 R7 2.62837 -0.00222 -0.00020 -0.00236 -0.00256 2.62581 R8 2.04092 0.00215 0.00013 0.00453 0.00466 2.04558 R9 2.63491 -0.00199 -0.00024 -0.00138 -0.00162 2.63329 R10 2.04335 0.00154 0.00012 0.00295 0.00308 2.04642 R11 2.62972 -0.00317 -0.00021 -0.00349 -0.00371 2.62601 R12 2.04329 0.00154 0.00013 0.00292 0.00304 2.04633 R13 2.63508 -0.00074 -0.00021 0.00063 0.00042 2.63550 R14 2.04314 0.00170 0.00013 0.00338 0.00350 2.04664 R15 2.04414 -0.00113 0.00007 -0.00364 -0.00357 2.04057 R16 2.63999 -0.00221 -0.00020 -0.00225 -0.00244 2.63755 R17 2.64246 -0.00293 -0.00021 -0.00336 -0.00357 2.63890 R18 2.62970 -0.00151 -0.00020 -0.00084 -0.00104 2.62866 R19 2.04325 0.00090 0.00011 0.00124 0.00135 2.04461 R20 2.62555 -0.00196 -0.00020 -0.00162 -0.00183 2.62373 R21 2.04000 0.00162 0.00013 0.00308 0.00321 2.04321 R22 2.62553 -0.00211 -0.00020 -0.00194 -0.00214 2.62339 R23 3.31662 0.00023 -0.00014 0.00214 0.00200 3.31861 R24 2.63144 -0.00208 -0.00021 -0.00190 -0.00211 2.62933 R25 2.04010 0.00163 0.00013 0.00311 0.00324 2.04334 R26 2.03969 0.00254 0.00013 0.00573 0.00585 2.04554 R27 2.64183 -0.00234 -0.00020 -0.00268 -0.00270 2.63914 R28 2.65282 -0.00254 -0.00022 -0.00296 -0.00300 2.64983 R29 2.63317 -0.00078 -0.00021 0.00040 0.00019 2.63336 R30 2.04132 0.00093 0.00011 0.00146 0.00157 2.04289 R31 2.63064 -0.00318 -0.00022 -0.00333 -0.00373 2.62691 R32 2.04300 0.00174 0.00012 0.00352 0.00364 2.04664 R33 2.63257 -0.00168 -0.00023 -0.00070 -0.00111 2.63146 R34 2.04308 0.00157 0.00013 0.00300 0.00312 2.04621 R35 2.63134 -0.00214 -0.00020 -0.00208 -0.00229 2.62905 R36 2.04356 0.00153 0.00013 0.00286 0.00299 2.04655 R37 2.04287 0.00055 0.00011 0.00025 0.00037 2.04324 R38 1.82645 -0.00182 -0.00012 -0.00179 -0.00191 1.82453 A1 1.96084 -0.00551 -0.00005 -0.04398 -0.04416 1.91668 A2 1.95271 0.00466 -0.00019 0.03623 0.03581 1.98852 A3 1.80565 0.00065 0.00010 0.00350 0.00225 1.80790 A4 1.92248 -0.00012 -0.00029 0.00185 0.00209 1.92457 A5 1.94477 -0.00129 -0.00016 -0.01996 -0.02046 1.92431 A6 1.87286 0.00198 0.00063 0.02521 0.02550 1.89836 A7 2.09574 -0.00872 -0.00013 -0.02960 -0.02998 2.06575 A8 2.11799 0.00948 0.00024 0.03199 0.03204 2.15003 A9 2.06655 -0.00069 -0.00011 0.00045 0.00009 2.06664 A10 2.11116 0.00038 0.00008 -0.00036 -0.00031 2.11085 A11 2.09096 -0.00093 -0.00001 -0.00447 -0.00447 2.08649 A12 2.08096 0.00056 -0.00006 0.00482 0.00477 2.08573 A13 2.09640 0.00056 -0.00001 0.00156 0.00151 2.09792 A14 2.08779 -0.00016 0.00003 -0.00042 -0.00037 2.08742 A15 2.09898 -0.00040 -0.00002 -0.00112 -0.00113 2.09785 A16 2.08311 0.00006 -0.00001 0.00009 0.00002 2.08312 A17 2.10070 -0.00013 0.00000 -0.00057 -0.00057 2.10013 A18 2.09935 0.00008 0.00001 0.00056 0.00057 2.09992 A19 2.10081 -0.00017 0.00000 -0.00037 -0.00041 2.10040 A20 2.09843 -0.00024 -0.00004 -0.00118 -0.00120 2.09723 A21 2.08395 0.00040 0.00003 0.00156 0.00161 2.08556 A22 2.10790 -0.00012 0.00005 -0.00050 -0.00047 2.10743 A23 2.09592 0.00075 0.00008 0.00251 0.00261 2.09852 A24 2.07934 -0.00063 -0.00013 -0.00203 -0.00216 2.07718 A25 2.09817 0.00332 0.00005 0.01210 0.01205 2.11023 A26 2.13372 -0.00511 -0.00003 -0.01846 -0.01860 2.11512 A27 2.04964 0.00183 -0.00002 0.00782 0.00769 2.05733 A28 2.12614 -0.00126 -0.00001 -0.00504 -0.00505 2.12109 A29 2.10898 0.00011 0.00001 -0.00076 -0.00076 2.10822 A30 2.04807 0.00115 -0.00001 0.00580 0.00579 2.05386 A31 2.08282 -0.00045 0.00005 -0.00196 -0.00193 2.08090 A32 2.10176 0.00036 -0.00006 0.00232 0.00226 2.10402 A33 2.09860 0.00008 0.00002 -0.00035 -0.00033 2.09826 A34 2.09997 0.00114 -0.00007 0.00573 0.00564 2.10561 A35 2.09077 -0.00045 0.00003 -0.00240 -0.00237 2.08839 A36 2.09245 -0.00070 0.00003 -0.00332 -0.00329 2.08916 A37 2.08502 -0.00065 0.00003 -0.00315 -0.00314 2.08188 A38 2.09817 0.00020 0.00002 0.00034 0.00037 2.09854 A39 2.09999 0.00045 -0.00005 0.00280 0.00275 2.10274 A40 2.12261 -0.00060 0.00001 -0.00305 -0.00305 2.11956 A41 2.09478 -0.00033 0.00002 -0.00252 -0.00251 2.09227 A42 2.06578 0.00094 -0.00004 0.00561 0.00556 2.07135 A43 2.15763 -0.00279 0.00009 -0.00953 -0.01112 2.14650 A44 2.05977 0.00341 -0.00024 0.01886 0.01697 2.07674 A45 2.05919 -0.00041 -0.00009 0.00131 0.00048 2.05966 A46 2.10929 0.00081 0.00008 0.00160 0.00207 2.11135 A47 2.10063 -0.00068 -0.00001 -0.00279 -0.00304 2.09759 A48 2.07299 -0.00012 -0.00007 0.00149 0.00119 2.07418 A49 2.10424 -0.00058 -0.00003 -0.00206 -0.00204 2.10220 A50 2.08116 0.00065 0.00005 0.00264 0.00267 2.08383 A51 2.09772 -0.00007 -0.00002 -0.00057 -0.00062 2.09711 A52 2.08187 -0.00035 -0.00001 -0.00081 -0.00098 2.08090 A53 2.09980 0.00015 0.00001 0.00022 0.00031 2.10011 A54 2.10148 0.00020 0.00000 0.00062 0.00069 2.10217 A55 2.09544 0.00090 0.00001 0.00359 0.00363 2.09907 A56 2.09930 -0.00047 -0.00004 -0.00138 -0.00144 2.09786 A57 2.08841 -0.00043 0.00003 -0.00217 -0.00216 2.08625 A58 2.11601 -0.00036 0.00004 -0.00352 -0.00306 2.11295 A59 2.08308 -0.00022 0.00012 -0.00252 -0.00261 2.08047 A60 2.08408 0.00058 -0.00016 0.00602 0.00565 2.08973 A61 1.91526 -0.00208 -0.00019 -0.01015 -0.01035 1.90492 D1 -0.91145 0.00040 0.00061 -0.09301 -0.09267 -1.00412 D2 2.31345 -0.00056 0.00061 -0.13348 -0.13313 2.18032 D3 -3.08447 0.00119 0.00115 -0.08968 -0.08826 3.11045 D4 0.14043 0.00022 0.00115 -0.13015 -0.12872 0.01170 D5 1.18815 -0.00360 0.00045 -0.13753 -0.13709 1.05106 D6 -1.87014 -0.00456 0.00045 -0.17800 -0.17755 -2.04769 D7 2.54707 -0.00216 0.00050 -0.03516 -0.03440 2.51267 D8 -0.65773 -0.00143 0.00051 -0.00682 -0.00615 -0.66388 D9 -1.54649 -0.00023 0.00002 -0.01890 -0.01873 -1.56522 D10 1.53189 0.00050 0.00003 0.00944 0.00952 1.54142 D11 0.52999 0.00134 0.00051 0.00108 0.00133 0.53133 D12 -2.67480 0.00207 0.00052 0.02942 0.02958 -2.64522 D13 1.85211 -0.00402 0.00046 -0.12476 -0.12458 1.72754 D14 -1.41540 -0.00212 -0.00075 -0.02350 -0.02441 -1.43981 D15 -0.34212 -0.00017 0.00085 -0.09549 -0.09471 -0.43683 D16 2.67355 0.00172 -0.00036 0.00577 0.00546 2.67901 D17 -2.46203 0.00024 0.00084 -0.08793 -0.08692 -2.54895 D18 0.55365 0.00214 -0.00037 0.01333 0.01325 0.56689 D19 3.00010 0.00388 0.00022 0.00954 0.00981 3.00991 D20 -1.17258 -0.00296 0.00014 -0.05099 -0.05084 -1.22342 D21 0.93326 -0.00260 0.00008 -0.04444 -0.04441 0.88885 D22 -3.08868 -0.00057 -0.00013 -0.00993 -0.00938 -3.09807 D23 0.03701 -0.00046 -0.00007 -0.01055 -0.01006 0.02695 D24 -0.02796 0.00087 -0.00011 0.03091 0.03073 0.00276 D25 3.09773 0.00098 -0.00005 0.03029 0.03005 3.12778 D26 3.09083 -0.00020 0.00009 0.00878 0.00953 3.10036 D27 -0.05864 -0.00023 0.00016 0.00575 0.00644 -0.05220 D28 0.03119 -0.00077 0.00009 -0.02960 -0.02956 0.00163 D29 -3.11828 -0.00079 0.00016 -0.03263 -0.03265 3.13226 D30 0.00624 -0.00036 0.00007 -0.01189 -0.01170 -0.00547 D31 -3.14021 -0.00018 0.00004 -0.00749 -0.00746 3.13552 D32 -3.11955 -0.00046 0.00001 -0.01119 -0.01094 -3.13049 D33 0.01720 -0.00028 -0.00002 -0.00679 -0.00670 0.01050 D34 0.01271 -0.00023 0.00000 -0.00895 -0.00901 0.00370 D35 -3.13627 0.00010 -0.00006 0.00300 0.00287 -3.13340 D36 -3.12400 -0.00041 0.00003 -0.01337 -0.01329 -3.13729 D37 0.01020 -0.00008 -0.00003 -0.00142 -0.00140 0.00880 D38 -0.00948 0.00034 -0.00002 0.01023 0.01014 0.00066 D39 3.12966 0.00035 -0.00006 0.01389 0.01388 -3.13965 D40 3.13950 0.00001 0.00004 -0.00170 -0.00173 3.13776 D41 -0.00455 0.00002 -0.00001 0.00196 0.00200 -0.00255 D42 -0.01285 0.00017 -0.00003 0.00942 0.00949 -0.00335 D43 3.13655 0.00019 -0.00010 0.01240 0.01253 -3.13411 D44 3.13118 0.00016 0.00001 0.00579 0.00579 3.13697 D45 -0.00261 0.00018 -0.00006 0.00877 0.00882 0.00621 D46 3.10061 -0.00005 0.00006 0.00593 0.00627 3.10688 D47 -0.04061 -0.00029 0.00011 -0.00159 -0.00125 -0.04185 D48 0.01924 -0.00050 0.00006 -0.02012 -0.02013 -0.00088 D49 -3.12197 -0.00073 0.00010 -0.02764 -0.02764 3.13357 D50 -3.09620 -0.00028 -0.00008 -0.00811 -0.00798 -3.10419 D51 0.03999 0.00009 -0.00009 0.00114 0.00120 0.04119 D52 -0.01615 0.00049 -0.00008 0.01967 0.01963 0.00348 D53 3.12005 0.00086 -0.00008 0.02891 0.02880 -3.13434 D54 -0.00868 0.00018 -0.00002 0.00766 0.00767 -0.00101 D55 3.13492 0.00005 0.00002 0.00217 0.00217 3.13709 D56 3.13255 0.00040 -0.00006 0.01494 0.01496 -3.13568 D57 -0.00703 0.00027 -0.00003 0.00945 0.00946 0.00243 D58 -0.00565 0.00019 -0.00001 0.00608 0.00604 0.00039 D59 3.13683 -0.00005 0.00004 -0.00269 -0.00267 3.13416 D60 3.13393 0.00032 -0.00005 0.01157 0.01153 -3.13773 D61 -0.00677 0.00008 0.00001 0.00279 0.00282 -0.00396 D62 0.00862 -0.00018 -0.00000 -0.00647 -0.00649 0.00213 D63 -3.13465 -0.00036 0.00005 -0.01222 -0.01214 3.13640 D64 -3.13387 0.00005 -0.00006 0.00232 0.00223 -3.13164 D65 0.00605 -0.00013 -0.00001 -0.00344 -0.00342 0.00263 D66 0.00259 -0.00017 0.00005 -0.00683 -0.00672 -0.00412 D67 -3.13369 -0.00053 0.00005 -0.01590 -0.01576 3.13373 D68 -3.13732 0.00000 -0.00000 -0.00107 -0.00105 -3.13838 D69 0.00958 -0.00035 0.00000 -0.01014 -0.01010 -0.00052 D70 3.00833 0.00239 -0.00115 0.09680 0.09490 3.10323 D71 -0.15910 0.00282 -0.00108 0.11059 0.10888 -0.05021 D72 -0.00738 0.00024 0.00008 -0.00562 -0.00547 -0.01285 D73 3.10838 0.00067 0.00015 0.00817 0.00852 3.11690 D74 -3.01166 -0.00194 0.00100 -0.09126 -0.09097 -3.10263 D75 0.13563 -0.00184 0.00097 -0.08845 -0.08807 0.04756 D76 0.01123 -0.00035 -0.00009 0.00331 0.00326 0.01450 D77 -3.12467 -0.00025 -0.00013 0.00611 0.00616 -3.11851 D78 -0.01197 0.00015 0.00002 0.00798 0.00787 -0.00410 D79 3.14059 0.00011 -0.00002 0.00676 0.00676 -3.13584 D80 -3.12813 -0.00027 -0.00005 -0.00553 -0.00587 -3.13400 D81 0.02443 -0.00031 -0.00009 -0.00674 -0.00698 0.01745 D82 0.02747 -0.00045 -0.00011 -0.00784 -0.00788 0.01959 D83 -3.12159 -0.00013 -0.00007 -0.00261 -0.00261 -3.12420 D84 -3.12520 -0.00040 -0.00008 -0.00659 -0.00674 -3.13194 D85 0.00892 -0.00008 -0.00003 -0.00136 -0.00146 0.00746 D86 -0.02356 0.00031 0.00010 0.00545 0.00563 -0.01793 D87 3.12678 0.00021 0.00008 0.00029 0.00031 3.12709 D88 3.12552 -0.00001 0.00006 0.00022 0.00035 3.12586 D89 -0.00733 -0.00011 0.00004 -0.00494 -0.00497 -0.01230 D90 0.00423 0.00007 -0.00000 -0.00331 -0.00344 0.00080 D91 3.14013 -0.00003 0.00003 -0.00614 -0.00638 3.13375 D92 3.13714 0.00018 0.00002 0.00182 0.00185 3.13898 D93 -0.01015 0.00008 0.00006 -0.00101 -0.00109 -0.01124 Item Value Threshold Converged? Maximum Force 0.009481 0.000450 NO RMS Force 0.001847 0.000300 NO Maximum Displacement 0.593655 0.001800 NO RMS Displacement 0.112527 0.001200 NO Predicted change in Energy=-3.091502D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045661 0.046894 -0.072488 2 6 0 -0.004106 0.052587 1.467254 3 6 0 1.209787 -0.235095 2.100289 4 6 0 1.296379 -0.295254 3.485803 5 6 0 0.168067 -0.061683 4.269473 6 6 0 -1.042669 0.226975 3.651525 7 6 0 -1.128366 0.281701 2.260591 8 1 0 -2.078346 0.514738 1.803157 9 1 0 -1.927439 0.412468 4.247966 10 1 0 0.234890 -0.100573 5.349582 11 1 0 2.245901 -0.525309 3.952921 12 1 0 2.091009 -0.428657 1.502178 13 6 0 0.982566 1.048439 -0.625656 14 6 0 1.689089 0.776569 -1.798247 15 6 0 2.591763 1.690438 -2.332081 16 6 0 2.793587 2.901579 -1.683926 17 6 0 2.105779 3.202378 -0.516171 18 6 0 1.209265 2.274109 0.003944 19 1 0 0.683748 2.515673 0.918920 20 1 0 2.271572 4.145600 -0.014149 21 17 0 3.938880 4.058930 -2.341842 22 1 0 3.133763 1.461715 -3.239254 23 1 0 1.555407 -0.161474 -2.320590 24 6 0 -1.449842 0.335674 -0.665217 25 6 0 -1.832645 1.593804 -1.135306 26 6 0 -3.089844 1.795771 -1.701475 27 6 0 -3.989336 0.741895 -1.813873 28 6 0 -3.628756 -0.514031 -1.332516 29 6 0 -2.374067 -0.714065 -0.765703 30 1 0 -2.105819 -1.691055 -0.388078 31 1 0 -4.322449 -1.342958 -1.399806 32 1 0 -4.959596 0.897347 -2.268736 33 1 0 -3.358135 2.780916 -2.062683 34 1 0 -1.156250 2.433206 -1.054273 35 8 0 0.332786 -1.292898 -0.414612 36 1 0 0.218596 -1.421345 -1.364694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540312 0.000000 3 C 2.525198 1.398939 0.000000 4 C 3.818320 2.426272 1.389520 0.000000 5 C 4.348573 2.809828 2.412594 1.393479 0.000000 6 C 3.859368 2.424885 2.773698 2.402360 1.389627 7 C 2.582758 1.394933 2.399944 2.777302 2.415420 8 H 2.805125 2.151485 3.385610 3.856962 3.385461 9 H 4.726632 3.400160 3.856688 3.387443 2.148587 10 H 5.431325 3.892692 3.395059 2.153679 1.082873 11 H 4.667182 3.402211 2.142429 1.082920 2.152336 12 H 2.696493 2.149958 1.082476 2.141028 3.389734 13 C 1.538290 2.519030 3.021566 4.336828 5.085082 14 C 2.553435 3.748941 4.056079 5.405942 6.311371 15 C 3.842266 4.884264 5.026275 6.282417 7.247396 16 C 4.336738 5.086627 5.164052 6.259990 7.149632 17 C 3.844818 4.278641 4.411902 5.376277 6.108290 18 C 2.557570 2.923817 3.269674 4.328113 4.973405 19 H 2.758585 2.615454 3.039584 3.855582 4.258508 20 H 4.708754 4.911824 4.978827 5.737756 6.362026 21 Cl 6.092862 6.790223 6.754193 7.739714 8.654939 22 H 4.705195 5.829500 5.923813 7.189527 8.215660 23 H 2.767815 4.101909 4.434979 5.813706 6.735250 24 C 1.551272 2.591857 3.879101 5.017047 5.208328 25 C 2.591491 3.534434 4.803159 5.891857 5.996259 26 C 3.870299 4.754083 6.088074 7.107685 7.050981 27 C 4.366694 5.207975 6.580734 7.556522 7.411938 28 C 3.839385 4.614960 5.939146 6.893549 6.782533 29 C 2.545797 3.345230 4.613820 5.632306 5.678119 30 H 2.713727 3.301476 4.393750 5.341363 5.433064 31 H 4.688750 5.368022 6.639553 7.519181 7.344870 32 H 5.449177 6.263236 7.644089 8.583370 8.364259 33 H 4.733734 5.581554 6.876960 7.868483 7.785285 34 H 2.809234 3.654159 4.761221 5.837138 6.026654 35 O 1.433637 2.337786 2.865799 4.139690 4.845995 36 H 1.973666 3.200312 3.794174 5.094803 5.796125 6 7 8 9 10 6 C 0.000000 7 C 1.394646 0.000000 8 H 2.138200 1.079822 0.000000 9 H 1.083036 2.145991 2.451596 0.000000 10 H 2.150080 3.398009 4.278645 2.480411 0.000000 11 H 3.386955 3.860171 4.939868 4.287569 2.485001 12 H 3.856097 3.382923 4.285335 4.939106 4.284312 13 C 4.803192 3.657094 3.943748 5.711810 6.130474 14 C 6.120832 4.965593 5.218452 7.054682 7.346805 15 C 7.152228 6.075898 6.347628 8.084146 8.232285 16 C 7.094886 6.148552 6.449224 7.979418 8.064123 17 C 6.011276 5.167248 5.487221 6.837210 6.986900 18 C 4.750454 3.811386 4.140162 5.596101 5.929955 19 H 3.960528 3.174030 3.523461 4.724861 5.164976 20 H 6.306900 5.627054 5.950424 7.052205 7.137763 21 Cl 8.684478 7.818365 8.120919 9.546515 9.496262 22 H 8.151687 7.057370 7.313600 9.098084 9.198495 23 H 6.524342 5.327875 5.537753 7.456912 7.783251 24 C 4.337265 2.943911 2.553419 4.936938 6.261504 25 C 5.040440 3.708064 3.139955 5.512182 7.014228 26 C 5.941940 4.673090 3.866086 6.217761 8.022928 27 C 6.230455 4.999819 4.097120 6.411383 8.358764 28 C 5.663709 4.449220 3.646174 5.907170 7.729757 29 C 4.708511 3.420786 2.862944 5.158044 6.676806 30 H 4.596468 3.444217 3.109307 5.094068 6.397601 31 H 6.223953 5.122518 4.329665 6.380824 8.238149 32 H 7.130302 5.964239 5.002830 7.203921 9.274551 33 H 6.673543 5.468880 4.660273 6.890626 8.726654 34 H 5.198547 3.951971 3.563101 5.726417 7.025999 35 O 4.553609 3.430894 3.741604 5.454953 5.887032 36 H 5.428646 4.225797 4.365735 6.282538 6.842968 11 12 13 14 15 11 H 0.000000 12 H 2.457534 0.000000 13 C 5.003605 2.817469 0.000000 14 C 5.922910 3.536511 1.395729 0.000000 15 C 6.673111 4.409406 2.431783 1.391027 0.000000 16 C 6.619484 4.662118 2.798904 2.397635 1.388417 17 C 5.821346 4.154318 2.431676 2.775229 2.412400 18 C 4.950331 3.213583 1.396444 2.391809 2.776506 19 H 4.570892 3.315064 2.151228 3.379082 3.858827 20 H 6.128270 4.822413 3.409969 3.856509 3.391630 21 Cl 7.969031 6.191086 4.555013 4.016335 2.724807 22 H 7.514249 5.209800 3.410182 2.152442 1.081221 23 H 6.321874 3.869342 2.159823 1.081960 2.122203 24 C 5.977207 4.221305 2.534996 3.366161 4.576942 25 C 6.856766 5.142152 2.912487 3.675592 4.584430 26 C 8.113555 6.484805 4.277898 4.887365 5.717466 27 C 8.587194 7.024028 5.121097 5.678553 6.669268 28 C 7.902377 6.384237 4.919883 5.491997 6.674854 29 C 6.606447 5.016138 3.793813 4.449425 5.735386 30 H 6.256253 4.772848 4.135141 4.741211 6.105811 31 H 8.512547 7.098584 5.870372 6.386684 7.607690 32 H 9.625599 8.104881 6.166995 6.666406 7.593157 33 H 8.861368 7.259666 4.889602 5.437077 6.054999 34 H 6.737910 5.026966 2.583762 3.375485 4.028908 35 O 4.829549 2.740865 2.438978 2.834908 4.204755 36 H 5.761065 3.565153 2.688803 2.679766 4.031248 16 17 18 19 20 16 C 0.000000 17 C 1.388240 0.000000 18 C 2.398479 1.391380 0.000000 19 H 3.372708 2.133828 1.082453 0.000000 20 H 2.146681 1.081287 2.152046 2.459363 0.000000 21 Cl 1.756135 2.725255 4.017349 4.859023 2.864539 22 H 2.146619 3.391436 3.857720 4.940022 4.283446 23 H 3.364629 3.856726 3.384573 4.292007 4.937959 24 C 5.062443 4.569753 3.357999 3.437163 5.365477 25 C 4.838728 4.299072 3.318723 3.376673 4.961175 26 C 5.986475 5.511622 4.649688 4.650239 6.092089 27 C 7.119633 6.699882 5.716431 5.696679 7.350046 28 C 7.282608 6.882078 5.741628 5.731122 7.633094 29 C 6.373435 5.955654 4.728827 4.755985 6.764846 30 H 6.839276 6.457527 5.183241 5.214066 7.305335 31 H 8.290645 7.922310 6.756740 6.732572 8.690536 32 H 8.029371 7.635717 6.716799 6.680379 8.241608 33 H 6.164552 5.694180 5.038744 5.029625 6.144303 34 H 4.027040 3.394409 2.596304 2.699238 3.970405 35 O 5.025967 4.833355 3.696883 4.050518 5.787618 36 H 5.041842 5.065596 4.063370 4.575082 6.085192 21 22 23 24 25 21 Cl 0.000000 22 H 2.863404 0.000000 23 H 4.846979 2.443337 0.000000 24 C 6.761067 5.376157 3.466834 0.000000 25 C 6.390859 5.395299 3.995597 1.396572 0.000000 26 C 7.411809 6.419473 5.078628 2.428028 1.393516 27 C 8.610347 7.299889 5.640657 2.816639 2.416095 28 C 8.899428 7.298690 5.289246 2.432068 2.776306 29 C 8.069634 6.417840 4.261901 1.402228 2.399167 30 H 8.568425 6.747028 4.413479 2.148195 3.379833 31 H 9.915512 8.175870 6.065718 3.407242 3.859229 32 H 9.443719 8.170855 6.600686 3.899375 3.398167 33 H 7.413345 6.728250 5.732981 3.402015 2.143918 34 H 5.501015 4.911430 3.960935 2.153417 1.081052 35 O 6.734998 4.838592 2.531339 2.427511 3.679883 36 H 6.695427 4.508238 2.070767 2.521918 3.653948 26 27 28 29 30 26 C 0.000000 27 C 1.390098 0.000000 28 C 2.400363 1.392507 0.000000 29 C 2.772595 2.414038 1.391235 0.000000 30 H 3.853735 3.391132 2.143988 1.081234 0.000000 31 H 3.385548 2.151518 1.082985 2.143311 2.461344 32 H 2.150564 1.082807 2.153981 3.397164 4.287277 33 H 1.083034 2.148936 3.385714 3.855573 4.936712 34 H 2.136347 3.385838 3.857060 3.386985 4.284277 35 O 4.786469 4.977856 4.140410 2.790227 2.471038 36 H 4.626989 4.752690 3.953020 2.753350 2.535631 31 32 33 34 35 31 H 0.000000 32 H 2.485953 0.000000 33 H 4.286682 2.480920 0.000000 34 H 4.940002 4.277759 2.446649 0.000000 35 O 4.758605 6.020321 5.738902 4.063280 0.000000 36 H 4.541857 5.745198 5.562301 4.104160 0.965502 36 36 H 0.000000 Stoichiometry C19H15ClO Framework group C1[X(C19H15ClO)] Deg. of freedom 102 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 0.728594 -0.020319 0.721398 2 6 0 1.365964 -1.312809 0.177532 3 6 0 0.876437 -2.539801 0.637844 4 6 0 1.445698 -3.737355 0.222428 5 6 0 2.515824 -3.732415 -0.670091 6 6 0 3.009078 -2.519511 -1.135524 7 6 0 2.439494 -1.318585 -0.713163 8 1 0 2.835207 -0.388799 -1.093852 9 1 0 3.839172 -2.500466 -1.830900 10 1 0 2.956118 -4.664728 -1.001068 11 1 0 1.053063 -4.674544 0.596904 12 1 0 0.052299 -2.556397 1.339467 13 6 0 -0.782444 -0.022646 0.433133 14 6 0 -1.687147 0.522760 1.345331 15 6 0 -3.051974 0.564333 1.079861 16 6 0 -3.524927 0.052426 -0.120960 17 6 0 -2.650784 -0.496148 -1.049482 18 6 0 -1.289366 -0.531419 -0.764462 19 1 0 -0.617418 -0.968023 -1.492175 20 1 0 -3.026767 -0.897319 -1.980546 21 17 0 -5.247059 0.088931 -0.462918 22 1 0 -3.739272 0.986790 1.799715 23 1 0 -1.346658 0.923469 2.290919 24 6 0 1.377654 1.279021 0.176529 25 6 0 0.831527 2.018797 -0.874608 26 6 0 1.425414 3.205109 -1.301045 27 6 0 2.575967 3.679271 -0.681552 28 6 0 3.142551 2.942763 0.355567 29 6 0 2.549860 1.757525 0.779198 30 1 0 3.001164 1.188763 1.580385 31 1 0 4.046388 3.290646 0.840243 32 1 0 3.026706 4.609554 -1.003853 33 1 0 0.977230 3.761260 -2.115163 34 1 0 -0.058592 1.670330 -1.379516 35 8 0 0.964608 -0.096784 2.133405 36 1 0 0.699987 0.735930 2.544205 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3577671 0.2114412 0.1540983 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 707 symmetry adapted cartesian basis functions of A symmetry. There are 665 symmetry adapted basis functions of A symmetry. 665 basis functions, 1019 primitive gaussians, 707 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1667.2388169316 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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. One-electron integrals computed using PRISM. NBasis= 665 RedAO= T EigKep= 1.01D-06 NBF= 665 NBsUse= 661 1.00D-06 EigRej= 9.39D-07 NBFU= 661 Initial guess from the checkpoint file: "/scratch/webmo-13362/672912/Gau-10999.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999599 0.002432 0.000115 0.028200 Ang= 3.24 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. SCF Done: E(RB3LYP) = -1268.72488995 A.U. after 14 cycles NFock= 14 Conv=0.23D-08 -V/T= 2.0036 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 -0.002689908 0.004198990 0.001052357 2 6 -0.003916169 -0.001609333 0.001286090 3 6 -0.000343456 -0.001462632 0.000888213 4 6 -0.001169821 0.000422407 -0.001375116 5 6 -0.000688012 0.000406720 -0.001662984 6 6 0.001664180 0.000160965 -0.000079169 7 6 0.002548964 0.000980023 -0.000523551 8 1 -0.001274482 -0.000217098 -0.001207889 9 1 -0.000341381 0.000059391 0.000245737 10 1 0.000013669 -0.000268967 0.000441622 11 1 0.000401722 -0.000045236 0.000316024 12 1 0.000025039 0.000077978 -0.000262419 13 6 0.001445651 0.001053930 -0.001830585 14 6 0.000027989 0.001741305 0.000400362 15 6 -0.000449137 0.000939244 0.001488419 16 6 -0.000848290 -0.001311463 0.000584647 17 6 -0.000174042 -0.001130515 -0.000636323 18 6 0.000756189 0.000627754 -0.001453852 19 1 0.000268076 -0.000169809 0.000266494 20 1 0.000203836 0.000387160 0.000129436 21 17 0.000133607 0.000307660 -0.000215992 22 1 0.000298066 -0.000041297 -0.000325411 23 1 0.000013401 -0.000475422 0.000254068 24 6 0.000251340 -0.002283072 0.000413618 25 6 -0.001079197 -0.000218122 0.001776684 26 6 0.000579641 -0.001176279 0.000355698 27 6 0.001355192 -0.000402841 0.001140030 28 6 0.001179785 0.001228665 -0.000270955 29 6 0.000772529 0.002057469 0.000705252 30 1 0.000455317 -0.000792366 -0.000108281 31 1 -0.000372302 -0.000346018 -0.000092954 32 1 -0.000514208 0.000000374 0.000082848 33 1 -0.000141585 0.000352757 -0.000172362 34 1 0.000609457 -0.000111834 -0.001259030 35 8 0.001930186 -0.003438057 -0.001232568 36 1 -0.000931844 0.000497566 0.000881844 ------------------------------------------------------------------- Cartesian Forces: Max 0.004198990 RMS 0.001127469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004099623 RMS 0.000863467 Search for a local minimum. Step number 4 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -2.83D-03 DEPred=-3.09D-03 R= 9.14D-01 TightC=F SS= 1.41D+00 RLast= 4.43D-01 DXNew= 1.4270D+00 1.3283D+00 Trust test= 9.14D-01 RLast= 4.43D-01 DXMaxT set to 1.33D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.00391 0.00443 0.01483 0.01689 Eigenvalues --- 0.01812 0.01871 0.02561 0.02799 0.02814 Eigenvalues --- 0.02818 0.02818 0.02823 0.02825 0.02829 Eigenvalues --- 0.02838 0.02844 0.02846 0.02849 0.02859 Eigenvalues --- 0.02861 0.02861 0.02862 0.02863 0.02867 Eigenvalues --- 0.02867 0.02868 0.02868 0.02872 0.02875 Eigenvalues --- 0.02885 0.05842 0.07657 0.10342 0.15767 Eigenvalues --- 0.15981 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16027 0.16053 0.17961 Eigenvalues --- 0.18626 0.21990 0.21995 0.21999 0.22008 Eigenvalues --- 0.22019 0.22971 0.23286 0.23477 0.24019 Eigenvalues --- 0.24612 0.24917 0.24999 0.25227 0.28434 Eigenvalues --- 0.30201 0.32360 0.32837 0.32989 0.33241 Eigenvalues --- 0.33243 0.33244 0.33248 0.33252 0.33258 Eigenvalues --- 0.33266 0.33340 0.33406 0.33438 0.33468 Eigenvalues --- 0.33509 0.35567 0.42836 0.50265 0.50317 Eigenvalues --- 0.50347 0.50462 0.50618 0.50853 0.54038 Eigenvalues --- 0.55845 0.55897 0.56302 0.56407 0.56464 Eigenvalues --- 0.56611 0.56746 0.56781 0.56893 0.57023 Eigenvalues --- 0.57109 0.60493 RFO step: Lambda=-1.53403302D-03 EMin= 2.40183270D-03 Quartic linear search produced a step of 0.11854. Iteration 1 RMS(Cart)= 0.10594250 RMS(Int)= 0.00377324 Iteration 2 RMS(Cart)= 0.00646263 RMS(Int)= 0.00006788 Iteration 3 RMS(Cart)= 0.00002454 RMS(Int)= 0.00006667 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91077 -0.00202 0.00014 -0.00422 -0.00407 2.90670 R2 2.90695 0.00286 -0.00191 0.00936 0.00745 2.91440 R3 2.93148 -0.00410 -0.00031 -0.01372 -0.01403 2.91745 R4 2.70918 0.00310 0.00205 0.00964 0.01169 2.72087 R5 2.64361 -0.00085 -0.00046 -0.00181 -0.00226 2.64135 R6 2.63604 -0.00247 0.00020 -0.00361 -0.00339 2.63265 R7 2.62581 -0.00151 -0.00030 -0.00283 -0.00313 2.62268 R8 2.04558 0.00015 0.00055 0.00156 0.00212 2.04770 R9 2.63329 -0.00048 -0.00019 -0.00113 -0.00133 2.63196 R10 2.04642 0.00050 0.00036 0.00241 0.00277 2.04920 R11 2.62601 -0.00125 -0.00044 -0.00261 -0.00306 2.62295 R12 2.04633 0.00045 0.00036 0.00228 0.00264 2.04897 R13 2.63550 -0.00064 0.00005 -0.00091 -0.00086 2.63464 R14 2.04664 0.00042 0.00042 0.00222 0.00263 2.04927 R15 2.04057 0.00159 -0.00042 0.00416 0.00373 2.04430 R16 2.63755 -0.00112 -0.00029 -0.00206 -0.00235 2.63520 R17 2.63890 -0.00016 -0.00042 -0.00044 -0.00086 2.63804 R18 2.62866 -0.00055 -0.00012 -0.00094 -0.00106 2.62760 R19 2.04461 0.00029 0.00016 0.00148 0.00164 2.04625 R20 2.62373 -0.00151 -0.00022 -0.00291 -0.00313 2.62060 R21 2.04321 0.00043 0.00038 0.00220 0.00258 2.04579 R22 2.62339 -0.00136 -0.00025 -0.00262 -0.00288 2.62052 R23 3.31861 0.00037 0.00024 0.00126 0.00150 3.32011 R24 2.62933 -0.00094 -0.00025 -0.00176 -0.00201 2.62732 R25 2.04334 0.00043 0.00038 0.00220 0.00258 2.04592 R26 2.04554 0.00006 0.00069 0.00130 0.00200 2.04753 R27 2.63914 -0.00107 -0.00032 -0.00201 -0.00226 2.63688 R28 2.64983 -0.00255 -0.00036 -0.00486 -0.00515 2.64467 R29 2.63336 -0.00114 0.00002 -0.00179 -0.00176 2.63160 R30 2.04289 0.00020 0.00019 0.00103 0.00122 2.04411 R31 2.62691 -0.00076 -0.00044 -0.00153 -0.00203 2.62487 R32 2.04664 0.00041 0.00043 0.00217 0.00260 2.04924 R33 2.63146 -0.00120 -0.00013 -0.00233 -0.00253 2.62893 R34 2.04621 0.00043 0.00037 0.00220 0.00257 2.04878 R35 2.62905 -0.00122 -0.00027 -0.00232 -0.00260 2.62645 R36 2.04655 0.00051 0.00035 0.00247 0.00283 2.04937 R37 2.04324 0.00079 0.00004 0.00299 0.00303 2.04627 R38 1.82453 -0.00082 -0.00023 -0.00170 -0.00193 1.82261 A1 1.91668 0.00205 -0.00523 0.00833 0.00312 1.91980 A2 1.98852 -0.00390 0.00425 -0.02299 -0.01876 1.96976 A3 1.80790 0.00064 0.00027 0.00073 0.00082 1.80871 A4 1.92457 0.00160 0.00025 0.01133 0.01164 1.93621 A5 1.92431 -0.00068 -0.00243 0.00233 -0.00017 1.92413 A6 1.89836 0.00020 0.00302 -0.00016 0.00276 1.90112 A7 2.06575 0.00072 -0.00355 -0.00315 -0.00681 2.05894 A8 2.15003 -0.00190 0.00380 0.00037 0.00407 2.15410 A9 2.06664 0.00118 0.00001 0.00335 0.00330 2.06993 A10 2.11085 -0.00074 -0.00004 -0.00233 -0.00236 2.10850 A11 2.08649 0.00015 -0.00053 -0.00076 -0.00130 2.08519 A12 2.08573 0.00059 0.00056 0.00317 0.00372 2.08945 A13 2.09792 -0.00007 0.00018 0.00004 0.00021 2.09813 A14 2.08742 0.00015 -0.00004 0.00097 0.00093 2.08835 A15 2.09785 -0.00008 -0.00013 -0.00101 -0.00114 2.09671 A16 2.08312 0.00028 0.00000 0.00135 0.00134 2.08446 A17 2.10013 -0.00018 -0.00007 -0.00106 -0.00112 2.09901 A18 2.09992 -0.00010 0.00007 -0.00028 -0.00021 2.09971 A19 2.10040 -0.00026 -0.00005 -0.00089 -0.00094 2.09946 A20 2.09723 0.00012 -0.00014 -0.00006 -0.00020 2.09703 A21 2.08556 0.00014 0.00019 0.00095 0.00114 2.08670 A22 2.10743 -0.00040 -0.00006 -0.00152 -0.00157 2.10586 A23 2.09852 -0.00039 0.00031 -0.00136 -0.00106 2.09746 A24 2.07718 0.00078 -0.00026 0.00291 0.00265 2.07983 A25 2.11023 0.00054 0.00143 0.00437 0.00576 2.11599 A26 2.11512 0.00025 -0.00221 -0.00135 -0.00359 2.11153 A27 2.05733 -0.00079 0.00091 -0.00281 -0.00192 2.05542 A28 2.12109 0.00023 -0.00060 0.00075 0.00015 2.12124 A29 2.10822 -0.00043 -0.00009 -0.00244 -0.00254 2.10568 A30 2.05386 0.00019 0.00069 0.00165 0.00232 2.05618 A31 2.08090 0.00021 -0.00023 0.00093 0.00069 2.08159 A32 2.10402 -0.00002 0.00027 0.00011 0.00038 2.10440 A33 2.09826 -0.00019 -0.00004 -0.00104 -0.00108 2.09718 A34 2.10561 -0.00001 0.00067 -0.00049 0.00017 2.10578 A35 2.08839 0.00001 -0.00028 0.00033 0.00005 2.08844 A36 2.08916 -0.00000 -0.00039 0.00017 -0.00022 2.08894 A37 2.08188 -0.00008 -0.00037 -0.00064 -0.00101 2.08087 A38 2.09854 -0.00011 0.00004 -0.00067 -0.00063 2.09791 A39 2.10274 0.00018 0.00033 0.00130 0.00163 2.10437 A40 2.11956 0.00044 -0.00036 0.00226 0.00189 2.12145 A41 2.09227 -0.00024 -0.00030 -0.00162 -0.00193 2.09034 A42 2.07135 -0.00020 0.00066 -0.00067 -0.00002 2.07132 A43 2.14650 0.00078 -0.00132 0.00417 0.00233 2.14884 A44 2.07674 -0.00181 0.00201 -0.00694 -0.00544 2.07130 A45 2.05966 0.00105 0.00006 0.00343 0.00327 2.06293 A46 2.11135 -0.00062 0.00024 -0.00200 -0.00166 2.10969 A47 2.09759 0.00037 -0.00036 0.00169 0.00121 2.09880 A48 2.07418 0.00025 0.00014 0.00047 0.00050 2.07468 A49 2.10220 -0.00025 -0.00024 -0.00074 -0.00098 2.10123 A50 2.08383 0.00018 0.00032 0.00113 0.00144 2.08527 A51 2.09711 0.00007 -0.00007 -0.00037 -0.00045 2.09666 A52 2.08090 0.00022 -0.00012 0.00123 0.00104 2.08194 A53 2.10011 0.00002 0.00004 0.00032 0.00038 2.10049 A54 2.10217 -0.00024 0.00008 -0.00153 -0.00143 2.10075 A55 2.09907 -0.00008 0.00043 -0.00010 0.00031 2.09938 A56 2.09786 -0.00005 -0.00017 -0.00074 -0.00091 2.09694 A57 2.08625 0.00013 -0.00026 0.00086 0.00059 2.08685 A58 2.11295 -0.00032 -0.00036 -0.00158 -0.00182 2.11113 A59 2.08047 0.00006 -0.00031 0.00052 0.00015 2.08063 A60 2.08973 0.00026 0.00067 0.00106 0.00167 2.09140 A61 1.90492 -0.00126 -0.00123 -0.00828 -0.00951 1.89541 D1 -1.00412 -0.00060 -0.01099 -0.13341 -0.14443 -1.14855 D2 2.18032 -0.00083 -0.01578 -0.14923 -0.16502 2.01530 D3 3.11045 -0.00144 -0.01046 -0.13791 -0.14835 2.96211 D4 0.01170 -0.00167 -0.01526 -0.15373 -0.16894 -0.15723 D5 1.05106 -0.00010 -0.01625 -0.12646 -0.14274 0.90832 D6 -2.04769 -0.00033 -0.02105 -0.14228 -0.16333 -2.21102 D7 2.51267 0.00129 -0.00408 0.01953 0.01547 2.52813 D8 -0.66388 0.00134 -0.00073 0.02668 0.02597 -0.63792 D9 -1.56522 -0.00109 -0.00222 0.00415 0.00194 -1.56328 D10 1.54142 -0.00104 0.00113 0.01130 0.01244 1.55386 D11 0.53133 -0.00024 0.00016 0.01270 0.01283 0.54416 D12 -2.64522 -0.00020 0.00351 0.01986 0.02333 -2.62189 D13 1.72754 0.00067 -0.01477 0.01316 -0.00163 1.72590 D14 -1.43981 0.00126 -0.00289 0.04394 0.04096 -1.39885 D15 -0.43683 -0.00039 -0.01123 0.01037 -0.00079 -0.43763 D16 2.67901 0.00020 0.00065 0.04114 0.04180 2.72081 D17 -2.54895 -0.00068 -0.01030 0.00059 -0.00967 -2.55862 D18 0.56689 -0.00008 0.00157 0.03136 0.03292 0.59982 D19 3.00991 -0.00266 0.00116 -0.04521 -0.04406 2.96585 D20 -1.22342 -0.00025 -0.00603 -0.03405 -0.04007 -1.26349 D21 0.88885 0.00143 -0.00526 -0.01875 -0.02402 0.86483 D22 -3.09807 -0.00025 -0.00111 -0.01453 -0.01551 -3.11358 D23 0.02695 -0.00011 -0.00119 -0.00892 -0.01001 0.01693 D24 0.00276 -0.00011 0.00364 0.00046 0.00410 0.00686 D25 3.12778 0.00004 0.00356 0.00607 0.00960 3.13737 D26 3.10036 0.00037 0.00113 0.01665 0.01792 3.11828 D27 -0.05220 0.00045 0.00076 0.02003 0.02091 -0.03129 D28 0.00163 0.00015 -0.00350 0.00097 -0.00256 -0.00092 D29 3.13226 0.00023 -0.00387 0.00435 0.00043 3.13269 D30 -0.00547 0.00004 -0.00139 -0.00022 -0.00158 -0.00705 D31 3.13552 0.00005 -0.00088 0.00079 -0.00009 3.13543 D32 -3.13049 -0.00010 -0.00130 -0.00579 -0.00705 -3.13754 D33 0.01050 -0.00009 -0.00079 -0.00478 -0.00556 0.00495 D34 0.00370 -0.00000 -0.00107 -0.00143 -0.00252 0.00118 D35 -3.13340 -0.00012 0.00034 -0.00423 -0.00390 -3.13731 D36 -3.13729 -0.00001 -0.00157 -0.00245 -0.00402 -3.14131 D37 0.00880 -0.00013 -0.00017 -0.00525 -0.00541 0.00339 D38 0.00066 0.00004 0.00120 0.00286 0.00405 0.00472 D39 -3.13965 -0.00009 0.00164 -0.00167 -0.00002 -3.13966 D40 3.13776 0.00016 -0.00021 0.00566 0.00544 -3.13998 D41 -0.00255 0.00003 0.00024 0.00112 0.00137 -0.00118 D42 -0.00335 -0.00012 0.00113 -0.00265 -0.00150 -0.00486 D43 -3.13411 -0.00020 0.00149 -0.00597 -0.00444 -3.13855 D44 3.13697 0.00001 0.00069 0.00185 0.00254 3.13951 D45 0.00621 -0.00006 0.00105 -0.00146 -0.00039 0.00582 D46 3.10688 0.00006 0.00074 0.00402 0.00482 3.11170 D47 -0.04185 -0.00013 -0.00015 -0.00277 -0.00287 -0.04472 D48 -0.00088 -0.00000 -0.00239 -0.00292 -0.00532 -0.00620 D49 3.13357 -0.00019 -0.00328 -0.00972 -0.01300 3.12057 D50 -3.10419 -0.00004 -0.00095 -0.00383 -0.00472 -3.10890 D51 0.04119 0.00015 0.00014 0.00414 0.00432 0.04550 D52 0.00348 0.00003 0.00233 0.00325 0.00558 0.00906 D53 -3.13434 0.00022 0.00341 0.01122 0.01462 -3.11972 D54 -0.00101 -0.00004 0.00091 0.00001 0.00093 -0.00008 D55 3.13709 -0.00005 0.00026 -0.00106 -0.00081 3.13628 D56 -3.13568 0.00015 0.00177 0.00662 0.00842 -3.12725 D57 0.00243 0.00013 0.00112 0.00554 0.00668 0.00911 D58 0.00039 0.00006 0.00072 0.00270 0.00342 0.00380 D59 3.13416 0.00010 -0.00032 0.00333 0.00301 3.13717 D60 -3.13773 0.00007 0.00137 0.00377 0.00515 -3.13259 D61 -0.00396 0.00011 0.00033 0.00440 0.00474 0.00078 D62 0.00213 -0.00004 -0.00077 -0.00239 -0.00317 -0.00104 D63 3.13640 -0.00009 -0.00144 -0.00433 -0.00576 3.13064 D64 -3.13164 -0.00008 0.00026 -0.00302 -0.00276 -3.13440 D65 0.00263 -0.00013 -0.00041 -0.00496 -0.00536 -0.00273 D66 -0.00412 -0.00001 -0.00080 -0.00066 -0.00145 -0.00557 D67 3.13373 -0.00020 -0.00187 -0.00854 -0.01039 3.12334 D68 -3.13838 0.00004 -0.00012 0.00129 0.00117 -3.13720 D69 -0.00052 -0.00015 -0.00120 -0.00658 -0.00777 -0.00829 D70 3.10323 0.00073 0.01125 0.03391 0.04517 -3.13478 D71 -0.05021 0.00114 0.01291 0.05004 0.06297 0.01275 D72 -0.01285 0.00018 -0.00065 0.00356 0.00289 -0.00995 D73 3.11690 0.00059 0.00101 0.01969 0.02069 3.13758 D74 -3.10263 -0.00072 -0.01078 -0.03201 -0.04281 3.13774 D75 0.04756 -0.00071 -0.01044 -0.03289 -0.04335 0.00420 D76 0.01450 -0.00016 0.00039 -0.00275 -0.00234 0.01215 D77 -3.11851 -0.00015 0.00073 -0.00363 -0.00289 -3.12139 D78 -0.00410 0.00006 0.00093 0.00381 0.00475 0.00065 D79 -3.13584 0.00002 0.00080 0.00171 0.00252 -3.13332 D80 -3.13400 -0.00035 -0.00070 -0.01211 -0.01281 3.13638 D81 0.01745 -0.00039 -0.00083 -0.01422 -0.01504 0.00241 D82 0.01959 -0.00032 -0.00093 -0.01198 -0.01291 0.00668 D83 -3.12420 -0.00016 -0.00031 -0.00638 -0.00668 -3.13088 D84 -3.13194 -0.00028 -0.00080 -0.00986 -0.01065 3.14060 D85 0.00746 -0.00012 -0.00017 -0.00426 -0.00442 0.00304 D86 -0.01793 0.00034 0.00067 0.01276 0.01343 -0.00450 D87 3.12709 0.00017 0.00004 0.00570 0.00574 3.13283 D88 3.12586 0.00018 0.00004 0.00715 0.00720 3.13306 D89 -0.01230 0.00001 -0.00059 0.00010 -0.00049 -0.01279 D90 0.00080 -0.00010 -0.00041 -0.00543 -0.00584 -0.00505 D91 3.13375 -0.00011 -0.00076 -0.00455 -0.00531 3.12844 D92 3.13898 0.00007 0.00022 0.00157 0.00180 3.14078 D93 -0.01124 0.00006 -0.00013 0.00246 0.00233 -0.00891 Item Value Threshold Converged? Maximum Force 0.004100 0.000450 NO RMS Force 0.000863 0.000300 NO Maximum Displacement 0.563869 0.001800 NO RMS Displacement 0.106766 0.001200 NO Predicted change in Energy=-8.954419D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021185 0.046460 -0.105127 2 6 0 -0.006378 0.050619 1.432953 3 6 0 1.152911 -0.388640 2.078541 4 6 0 1.218734 -0.440718 3.463864 5 6 0 0.126722 -0.045614 4.232775 6 6 0 -1.026834 0.398726 3.601559 7 6 0 -1.093968 0.443838 2.209716 8 1 0 -2.000966 0.795950 1.736792 9 1 0 -1.883361 0.710855 4.188860 10 1 0 0.178657 -0.082205 5.315183 11 1 0 2.125525 -0.790014 3.945134 12 1 0 2.005940 -0.701556 1.488114 13 6 0 1.000677 1.067572 -0.645137 14 6 0 1.719081 0.822242 -1.814883 15 6 0 2.616030 1.753508 -2.326367 16 6 0 2.800967 2.954568 -1.658263 17 6 0 2.105597 3.228125 -0.490097 18 6 0 1.215620 2.282858 0.007294 19 1 0 0.689827 2.498540 0.929798 20 1 0 2.263150 4.163923 0.031056 21 17 0 3.936729 4.135888 -2.291768 22 1 0 3.169273 1.544752 -3.233195 23 1 0 1.603088 -0.113115 -2.347960 24 6 0 -1.425004 0.307701 -0.692076 25 6 0 -1.837628 1.558063 -1.154041 26 6 0 -3.118763 1.743076 -1.667612 27 6 0 -4.011762 0.680870 -1.728084 28 6 0 -3.615426 -0.568742 -1.262530 29 6 0 -2.337491 -0.751955 -0.747726 30 1 0 -2.040883 -1.724823 -0.376123 31 1 0 -4.304122 -1.405823 -1.295596 32 1 0 -5.005617 0.823358 -2.137189 33 1 0 -3.413039 2.722774 -2.027525 34 1 0 -1.160604 2.401118 -1.123021 35 8 0 0.385261 -1.292395 -0.444771 36 1 0 0.248752 -1.424776 -1.390321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538157 0.000000 3 C 2.517185 1.397742 0.000000 4 C 3.809520 2.422171 1.387864 0.000000 5 C 4.341399 2.804635 2.410696 1.392775 0.000000 6 C 3.856805 2.421850 2.773232 2.401292 1.388007 7 C 2.582106 1.393138 2.399727 2.775594 2.412968 8 H 2.806053 2.150864 3.386294 3.857279 3.386033 9 H 4.727308 3.399117 3.857626 3.387437 2.148163 10 H 5.425518 3.888906 3.393954 2.153525 1.084270 11 H 4.659685 3.400401 2.142720 1.084388 2.152228 12 H 2.684620 2.149008 1.083596 2.142736 3.390411 13 C 1.542233 2.523254 3.092273 4.382509 5.079076 14 C 2.560005 3.757798 4.116495 5.450742 6.313711 15 C 3.847443 4.889717 5.112017 6.347743 7.242640 16 C 4.339800 5.086229 5.277957 6.345677 7.131410 17 C 3.846348 4.272599 4.537235 5.466328 6.077733 18 C 2.558085 2.916963 3.380961 4.400654 4.945925 19 H 2.754869 2.594260 3.141634 3.916692 4.207073 20 H 4.710651 4.902585 5.113771 5.837611 6.319729 21 Cl 6.096712 6.790512 6.878996 7.839650 8.635437 22 H 4.712611 5.838675 6.001521 7.252399 8.217486 23 H 2.773811 4.112480 4.457856 5.833725 6.744649 24 C 1.543847 2.567944 3.847967 4.982100 5.175600 25 C 2.585465 3.509758 4.814827 5.887404 5.953842 26 C 3.861975 4.707956 6.068366 7.065047 6.967578 27 C 4.354442 5.141252 6.504467 7.454688 7.292919 28 C 3.825784 4.546918 5.825138 6.761975 6.669011 29 C 2.532918 3.291440 4.505851 5.520970 5.601487 30 H 2.700011 3.250255 4.243946 5.198032 5.362853 31 H 4.676526 5.294979 6.496051 7.354307 7.214252 32 H 5.438511 6.191561 7.561004 8.468308 8.226327 33 H 4.728947 5.542622 6.883936 7.849609 7.706182 34 H 2.806919 3.659246 4.835814 5.897186 6.027292 35 O 1.439823 2.341563 2.788039 4.086253 4.847756 36 H 1.972087 3.195741 3.731499 5.047014 5.791044 6 7 8 9 10 6 C 0.000000 7 C 1.394191 0.000000 8 H 2.141045 1.081797 0.000000 9 H 1.084428 2.147428 2.456361 0.000000 10 H 2.149653 3.397090 4.280980 2.479811 0.000000 11 H 3.386520 3.859949 4.941658 4.287560 2.483611 12 H 3.856811 3.382613 4.284818 4.941214 4.285909 13 C 4.753166 3.595382 3.841514 5.640253 6.125612 14 C 6.087467 4.924818 5.143329 7.002494 7.350426 15 C 7.088455 6.004612 6.224374 7.986227 8.228238 16 C 6.989286 6.036187 6.264551 7.820871 8.045337 17 C 5.878714 5.027769 5.266724 6.643875 6.955045 18 C 4.636517 3.683321 3.943157 5.436945 5.902753 19 H 3.807158 3.006978 3.284878 4.520907 5.114014 20 H 6.144038 5.464050 5.695215 6.812090 7.092017 21 Cl 8.563564 7.694316 7.914588 9.359638 9.475289 22 H 8.101515 7.000894 7.210606 9.017282 9.201387 23 H 6.524971 5.325102 5.522753 7.454144 7.794467 24 C 4.313018 2.923784 2.543525 4.918959 6.229840 25 C 4.961570 3.620689 2.994063 5.409847 6.971853 26 C 5.826457 4.563057 3.706276 6.073711 7.934989 27 C 6.115104 4.906727 4.007731 6.288181 8.231008 28 C 5.594297 4.409032 3.669441 5.861320 7.609079 29 C 4.685954 3.423848 2.946538 5.168745 6.598366 30 H 4.621656 3.505182 3.289422 5.176525 6.325781 31 H 6.162722 5.100347 4.398603 6.357646 8.096275 32 H 6.996017 5.860087 4.902694 7.055497 9.123299 33 H 6.540777 5.340960 4.458328 6.710527 8.641964 34 H 5.133140 3.865556 3.385455 5.620983 7.029294 35 O 4.607243 3.499846 3.848958 5.534455 5.889339 36 H 5.465450 4.272573 4.446537 6.343034 6.838947 11 12 13 14 15 11 H 0.000000 12 H 2.461518 0.000000 13 C 5.078041 2.948072 0.000000 14 C 5.995195 3.648841 1.394487 0.000000 15 C 6.785412 4.577097 2.430309 1.390464 0.000000 16 C 6.773195 4.888661 2.797896 2.396210 1.386762 17 C 5.984740 4.400642 2.431641 2.773577 2.409756 18 C 5.077111 3.424056 1.395990 2.388975 2.772603 19 H 4.687011 3.504924 2.150516 3.376775 3.855897 20 H 6.315096 5.085476 3.411520 3.856207 3.389995 21 Cl 8.151313 6.435551 4.554817 4.015673 2.724184 22 H 7.620298 5.356305 3.410065 2.153296 1.082587 23 H 6.350918 3.901797 2.157898 1.082829 2.123864 24 C 5.942638 4.188461 2.542349 3.377975 4.592518 25 C 6.871800 5.182652 2.924986 3.691656 4.609513 26 C 8.088388 6.495954 4.297854 4.926901 5.772513 27 C 8.486176 6.961880 5.142651 5.733243 6.740632 28 C 7.754176 6.259668 4.936305 5.540477 6.734659 29 C 6.476334 4.885379 3.803232 4.480256 5.771206 30 H 6.075038 4.571568 4.137744 4.763916 6.130992 31 H 8.317742 6.932671 5.889115 6.443051 7.676742 32 H 9.510563 8.039286 6.193660 6.732417 7.680525 33 H 8.870627 7.311026 4.912391 5.476851 6.113793 34 H 6.831410 5.145057 2.584154 3.356204 4.016267 35 O 4.748912 2.590702 2.447106 2.850960 4.218324 36 H 5.691421 3.449079 2.707856 2.718677 4.072060 16 17 18 19 20 16 C 0.000000 17 C 1.386717 0.000000 18 C 2.395537 1.390319 0.000000 19 H 3.370895 2.133730 1.083509 0.000000 20 H 2.146062 1.082655 2.153205 2.461013 0.000000 21 Cl 1.756929 2.724535 4.015450 4.858165 2.863068 22 H 2.145610 3.389651 3.855168 4.938408 4.282107 23 H 3.364711 3.855912 3.382017 4.289345 4.938467 24 C 5.079198 4.586373 3.370943 3.450037 5.384779 25 C 4.870424 4.333469 3.346095 3.408065 5.001134 26 C 6.042433 5.557504 4.677985 4.671468 6.140925 27 C 7.182468 6.741157 5.736150 5.698525 7.389232 28 C 7.330785 6.909628 5.751789 5.722737 7.656967 29 C 6.400871 5.970632 4.733365 4.748100 6.777777 30 H 6.854494 6.460494 5.178158 5.196056 7.305328 31 H 8.344269 7.950271 6.765459 6.718329 8.712700 32 H 8.106428 7.685388 6.740381 6.682119 8.288283 33 H 6.229282 5.751036 5.075283 5.062563 6.207560 34 H 4.035695 3.428207 2.634015 2.765438 4.020132 35 O 5.034372 4.837015 3.698147 4.043933 5.790016 36 H 5.075850 5.089967 4.078567 4.579291 6.108328 21 22 23 24 25 21 Cl 0.000000 22 H 2.861688 0.000000 23 H 4.847996 2.446446 0.000000 24 C 6.779543 5.393974 3.476834 0.000000 25 C 6.425169 5.421449 4.007094 1.395377 0.000000 26 C 7.476301 6.483037 5.119003 2.425034 1.392584 27 C 8.685240 7.387754 5.704489 2.811385 2.413680 28 C 8.957003 7.374450 5.349639 2.427245 2.774100 29 C 8.101908 6.463503 4.300817 1.399500 2.398153 30 H 8.587751 6.782234 4.445701 2.147157 3.379912 31 H 9.980708 8.265096 6.137890 3.404368 3.858530 32 H 9.537416 8.279520 6.678052 3.895516 3.397429 33 H 7.489046 6.794719 5.771176 3.401218 2.145098 34 H 5.509827 4.892241 3.931900 2.153606 1.081696 35 O 6.744670 4.855454 2.548712 2.428688 3.683668 36 H 6.733109 4.554527 2.114651 2.508084 3.647758 26 27 28 29 30 26 C 0.000000 27 C 1.389023 0.000000 28 C 2.399014 1.391169 0.000000 29 C 2.771598 2.411902 1.389859 0.000000 30 H 3.854360 3.391094 2.145094 1.082838 0.000000 31 H 3.385120 2.151002 1.084482 2.143675 2.463624 32 H 2.150954 1.084167 2.153044 3.395749 4.287683 33 H 1.084409 2.148838 3.385299 3.855960 4.938730 34 H 2.136349 3.384444 3.855604 3.386411 4.284406 35 O 4.794540 4.987432 4.147035 2.792354 2.465335 36 H 4.631667 4.764432 3.959925 2.748504 2.522113 31 32 33 34 35 31 H 0.000000 32 H 2.483872 0.000000 33 H 4.286614 2.481151 0.000000 34 H 4.940070 4.278083 2.448481 0.000000 35 O 4.767293 6.033428 5.749242 4.061005 0.000000 36 H 4.553900 5.763707 5.569283 4.085976 0.964482 36 36 H 0.000000 Stoichiometry C19H15ClO Framework group C1[X(C19H15ClO)] Deg. of freedom 102 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 0.708693 -0.013248 0.741607 2 6 0 1.345611 -1.297152 0.183167 3 6 0 0.970004 -2.516806 0.753297 4 6 0 1.532513 -3.708364 0.317477 5 6 0 2.477854 -3.704344 -0.705331 6 6 0 2.852653 -2.499151 -1.282909 7 6 0 2.291903 -1.302282 -0.839250 8 1 0 2.595086 -0.373761 -1.304240 9 1 0 3.586331 -2.482628 -2.081301 10 1 0 2.914908 -4.635151 -1.049169 11 1 0 1.231587 -4.643367 0.776944 12 1 0 0.238032 -2.528919 1.552202 13 6 0 -0.804778 -0.003352 0.445318 14 6 0 -1.714721 0.546621 1.347609 15 6 0 -3.076752 0.590501 1.071321 16 6 0 -3.541879 0.075615 -0.129370 17 6 0 -2.664215 -0.482316 -1.046650 18 6 0 -1.306285 -0.519944 -0.750681 19 1 0 -0.630554 -0.973320 -1.466103 20 1 0 -3.036474 -0.891333 -1.977386 21 17 0 -5.261631 0.119673 -0.486177 22 1 0 -3.769991 1.016701 1.785300 23 1 0 -1.378952 0.942906 2.297733 24 6 0 1.383025 1.270364 0.211437 25 6 0 0.864231 2.025050 -0.841358 26 6 0 1.516021 3.171916 -1.287631 27 6 0 2.699664 3.585184 -0.689648 28 6 0 3.231833 2.836496 0.355156 29 6 0 2.582057 1.690564 0.798254 30 1 0 3.009220 1.106611 1.603902 31 1 0 4.159481 3.141862 0.826666 32 1 0 3.201302 4.483633 -1.031065 33 1 0 1.088586 3.745694 -2.102506 34 1 0 -0.058538 1.728448 -1.321557 35 8 0 0.938127 -0.109728 2.159754 36 1 0 0.708088 0.733907 2.566678 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3622677 0.2089954 0.1549578 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 707 symmetry adapted cartesian basis functions of A symmetry. There are 665 symmetry adapted basis functions of A symmetry. 665 basis functions, 1019 primitive gaussians, 707 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1668.1668099117 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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. One-electron integrals computed using PRISM. NBasis= 665 RedAO= T EigKep= 1.06D-06 NBF= 665 NBsUse= 660 1.00D-06 EigRej= 9.74D-07 NBFU= 660 Initial guess from the checkpoint file: "/scratch/webmo-13362/672912/Gau-10999.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999985 -0.000529 -0.001279 0.005215 Ang= -0.62 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. SCF Done: E(RB3LYP) = -1268.72592779 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0036 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 -0.000589294 0.002051755 0.000293214 2 6 -0.001840664 -0.001620267 0.000333649 3 6 0.001165425 -0.000814304 0.000332851 4 6 0.000545311 0.000026447 -0.000053494 5 6 -0.000109560 0.000179252 0.000580684 6 6 -0.000105132 0.000403496 0.000409112 7 6 0.000618378 0.001142370 -0.001039135 8 1 -0.000330264 -0.000545253 -0.000364047 9 1 0.000358467 -0.000127382 -0.000342040 10 1 -0.000077691 -0.000122512 -0.000449135 11 1 -0.000394418 0.000165569 -0.000137273 12 1 -0.000794681 0.000045946 0.000298003 13 6 0.000401872 0.000267243 0.000390466 14 6 -0.000336135 -0.000366931 -0.000369380 15 6 0.000278864 -0.000098304 -0.000295200 16 6 -0.000057614 -0.000158943 0.000025757 17 6 0.000028018 0.000375189 0.000295258 18 6 -0.000166733 0.000468406 0.000602021 19 1 0.000337233 -0.000018316 -0.000573874 20 1 -0.000080962 -0.000448216 -0.000204419 21 17 0.000062124 0.000122697 -0.000122519 22 1 -0.000253223 0.000027438 0.000402798 23 1 -0.000143605 0.000075396 0.000209081 24 6 0.000102236 -0.001180250 0.001351808 25 6 0.000438293 0.000401552 -0.000231227 26 6 -0.000067517 0.000474111 -0.000146616 27 6 -0.000348271 -0.000069995 -0.000315558 28 6 -0.000361903 -0.000628281 0.000066216 29 6 0.000248865 -0.000270276 0.000480301 30 1 -0.000077487 0.000292326 -0.000189247 31 1 0.000290087 0.000370313 -0.000082033 32 1 0.000338184 -0.000027650 0.000373824 33 1 0.000150217 -0.000424264 0.000221909 34 1 0.000243678 -0.000262887 -0.000269692 35 8 0.001051625 0.000340544 -0.001361727 36 1 -0.000523726 -0.000046018 -0.000120335 ------------------------------------------------------------------- Cartesian Forces: Max 0.002051755 RMS 0.000535011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002143626 RMS 0.000438362 Search for a local minimum. Step number 5 out of a maximum of 202 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 4 5 DE= -1.04D-03 DEPred=-8.95D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 4.14D-01 DXNew= 2.2339D+00 1.2418D+00 Trust test= 1.16D+00 RLast= 4.14D-01 DXMaxT set to 1.33D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00191 0.00375 0.00437 0.01417 0.01688 Eigenvalues --- 0.01812 0.01942 0.02533 0.02799 0.02817 Eigenvalues --- 0.02818 0.02819 0.02824 0.02827 0.02828 Eigenvalues --- 0.02843 0.02844 0.02847 0.02849 0.02859 Eigenvalues --- 0.02861 0.02861 0.02862 0.02863 0.02866 Eigenvalues --- 0.02867 0.02868 0.02869 0.02873 0.02876 Eigenvalues --- 0.02881 0.05873 0.07811 0.10496 0.15755 Eigenvalues --- 0.15924 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16025 0.16029 0.16057 0.17692 Eigenvalues --- 0.18073 0.21992 0.21999 0.22006 0.22011 Eigenvalues --- 0.22023 0.23004 0.23257 0.23476 0.24078 Eigenvalues --- 0.24613 0.24999 0.25109 0.25950 0.28262 Eigenvalues --- 0.30465 0.31897 0.32828 0.33241 0.33242 Eigenvalues --- 0.33244 0.33247 0.33251 0.33258 0.33266 Eigenvalues --- 0.33306 0.33394 0.33416 0.33467 0.33505 Eigenvalues --- 0.33927 0.34219 0.43038 0.50277 0.50303 Eigenvalues --- 0.50359 0.50457 0.50653 0.50743 0.54371 Eigenvalues --- 0.55872 0.55908 0.56046 0.56378 0.56434 Eigenvalues --- 0.56641 0.56748 0.56781 0.56890 0.56987 Eigenvalues --- 0.57134 0.60518 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-8.90394787D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.11073 -1.11073 Iteration 1 RMS(Cart)= 0.13913052 RMS(Int)= 0.00522078 Iteration 2 RMS(Cart)= 0.00957300 RMS(Int)= 0.00007727 Iteration 3 RMS(Cart)= 0.00004271 RMS(Int)= 0.00007439 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90670 -0.00044 -0.00452 0.00358 -0.00095 2.90575 R2 2.91440 0.00008 0.00828 -0.00709 0.00118 2.91558 R3 2.91745 -0.00157 -0.01559 0.00288 -0.01271 2.90474 R4 2.72087 0.00022 0.01298 -0.00386 0.00913 2.73000 R5 2.64135 0.00064 -0.00251 0.00403 0.00157 2.64292 R6 2.63265 -0.00098 -0.00377 0.00187 -0.00185 2.63080 R7 2.62268 -0.00007 -0.00348 0.00293 -0.00054 2.62214 R8 2.04770 -0.00080 0.00235 -0.00422 -0.00187 2.04583 R9 2.63196 0.00030 -0.00148 0.00258 0.00105 2.63301 R10 2.04920 -0.00044 0.00308 -0.00343 -0.00035 2.04884 R11 2.62295 0.00007 -0.00340 0.00282 -0.00063 2.62232 R12 2.04897 -0.00045 0.00293 -0.00334 -0.00041 2.04857 R13 2.63464 0.00007 -0.00095 0.00215 0.00120 2.63584 R14 2.04927 -0.00050 0.00292 -0.00354 -0.00062 2.04866 R15 2.04430 0.00026 0.00415 -0.00299 0.00115 2.04545 R16 2.63520 -0.00021 -0.00261 0.00193 -0.00067 2.63453 R17 2.63804 0.00031 -0.00095 0.00206 0.00111 2.63915 R18 2.62760 -0.00013 -0.00118 0.00140 0.00022 2.62782 R19 2.04625 -0.00015 0.00182 -0.00163 0.00019 2.04644 R20 2.62060 0.00002 -0.00347 0.00314 -0.00034 2.62026 R21 2.04579 -0.00047 0.00287 -0.00344 -0.00058 2.04522 R22 2.62052 0.00017 -0.00320 0.00337 0.00017 2.62068 R23 3.32011 0.00017 0.00167 0.00045 0.00212 3.32223 R24 2.62732 -0.00004 -0.00223 0.00225 0.00002 2.62734 R25 2.04592 -0.00050 0.00287 -0.00355 -0.00068 2.04524 R26 2.04753 -0.00066 0.00222 -0.00330 -0.00108 2.04645 R27 2.63688 -0.00016 -0.00251 0.00207 -0.00037 2.63650 R28 2.64467 -0.00012 -0.00572 0.00441 -0.00126 2.64341 R29 2.63160 -0.00004 -0.00195 0.00254 0.00059 2.63219 R30 2.04411 -0.00006 0.00135 -0.00104 0.00031 2.04442 R31 2.62487 0.00030 -0.00226 0.00283 0.00052 2.62540 R32 2.04924 -0.00050 0.00289 -0.00348 -0.00059 2.04864 R33 2.62893 0.00014 -0.00281 0.00310 0.00023 2.62916 R34 2.04878 -0.00045 0.00285 -0.00332 -0.00047 2.04831 R35 2.62645 -0.00005 -0.00289 0.00262 -0.00028 2.62617 R36 2.04937 -0.00047 0.00314 -0.00357 -0.00043 2.04895 R37 2.04627 -0.00035 0.00337 -0.00370 -0.00034 2.04593 R38 1.82261 0.00020 -0.00214 0.00211 -0.00003 1.82257 A1 1.91980 0.00084 0.00347 -0.00230 0.00126 1.92106 A2 1.96976 -0.00183 -0.02084 0.00785 -0.01298 1.95678 A3 1.80871 0.00127 0.00091 0.01437 0.01528 1.82399 A4 1.93621 0.00105 0.01292 -0.00203 0.01089 1.94710 A5 1.92413 -0.00112 -0.00019 -0.01299 -0.01323 1.91091 A6 1.90112 -0.00026 0.00307 -0.00459 -0.00154 1.89958 A7 2.05894 0.00168 -0.00756 0.00699 -0.00101 2.05793 A8 2.15410 -0.00214 0.00452 -0.00576 -0.00168 2.15242 A9 2.06993 0.00047 0.00366 -0.00079 0.00267 2.07260 A10 2.10850 -0.00035 -0.00262 0.00037 -0.00214 2.10635 A11 2.08519 0.00001 -0.00144 -0.00092 -0.00242 2.08277 A12 2.08945 0.00034 0.00413 0.00053 0.00460 2.09404 A13 2.09813 -0.00008 0.00024 0.00000 0.00024 2.09837 A14 2.08835 0.00011 0.00103 0.00010 0.00113 2.08947 A15 2.09671 -0.00003 -0.00127 -0.00010 -0.00137 2.09534 A16 2.08446 0.00004 0.00148 -0.00074 0.00070 2.08516 A17 2.09901 -0.00001 -0.00125 0.00060 -0.00062 2.09839 A18 2.09971 -0.00002 -0.00023 0.00014 -0.00007 2.09964 A19 2.09946 0.00003 -0.00105 0.00087 -0.00018 2.09928 A20 2.09703 0.00007 -0.00022 0.00042 0.00019 2.09722 A21 2.08670 -0.00010 0.00127 -0.00129 -0.00003 2.08666 A22 2.10586 -0.00010 -0.00174 0.00029 -0.00135 2.10452 A23 2.09746 -0.00022 -0.00118 0.00016 -0.00108 2.09638 A24 2.07983 0.00032 0.00294 -0.00042 0.00245 2.08228 A25 2.11599 -0.00148 0.00640 -0.01032 -0.00395 2.11204 A26 2.11153 0.00129 -0.00398 0.00657 0.00256 2.11410 A27 2.05542 0.00019 -0.00213 0.00362 0.00148 2.05690 A28 2.12124 -0.00000 0.00017 -0.00109 -0.00093 2.12031 A29 2.10568 -0.00022 -0.00282 -0.00013 -0.00296 2.10272 A30 2.05618 0.00022 0.00258 0.00126 0.00382 2.06000 A31 2.08159 -0.00002 0.00077 -0.00091 -0.00015 2.08145 A32 2.10440 -0.00005 0.00042 -0.00045 -0.00003 2.10437 A33 2.09718 0.00007 -0.00120 0.00138 0.00018 2.09736 A34 2.10578 0.00005 0.00019 0.00087 0.00105 2.10683 A35 2.08844 -0.00007 0.00005 -0.00075 -0.00070 2.08774 A36 2.08894 0.00003 -0.00024 -0.00010 -0.00034 2.08860 A37 2.08087 0.00002 -0.00113 0.00066 -0.00047 2.08040 A38 2.09791 0.00003 -0.00070 0.00064 -0.00007 2.09784 A39 2.10437 -0.00005 0.00181 -0.00128 0.00053 2.10490 A40 2.12145 -0.00024 0.00210 -0.00312 -0.00103 2.12042 A41 2.09034 0.00023 -0.00214 0.00254 0.00038 2.09072 A42 2.07132 0.00001 -0.00003 0.00064 0.00059 2.07192 A43 2.14884 -0.00042 0.00259 -0.00528 -0.00312 2.14571 A44 2.07130 -0.00008 -0.00605 0.00584 -0.00063 2.07067 A45 2.06293 0.00050 0.00363 -0.00020 0.00324 2.06617 A46 2.10969 -0.00032 -0.00185 -0.00015 -0.00196 2.10773 A47 2.09880 -0.00006 0.00134 -0.00238 -0.00117 2.09763 A48 2.07468 0.00038 0.00055 0.00256 0.00299 2.07767 A49 2.10123 -0.00003 -0.00108 0.00049 -0.00059 2.10063 A50 2.08527 -0.00002 0.00160 -0.00085 0.00075 2.08603 A51 2.09666 0.00005 -0.00050 0.00035 -0.00015 2.09651 A52 2.08194 0.00015 0.00116 0.00019 0.00126 2.08320 A53 2.10049 -0.00006 0.00042 -0.00052 -0.00007 2.10042 A54 2.10075 -0.00010 -0.00158 0.00035 -0.00120 2.09955 A55 2.09938 -0.00018 0.00035 -0.00073 -0.00042 2.09896 A56 2.09694 0.00004 -0.00101 0.00034 -0.00067 2.09628 A57 2.08685 0.00014 0.00066 0.00040 0.00106 2.08791 A58 2.11113 -0.00013 -0.00202 0.00046 -0.00148 2.10965 A59 2.08063 0.00007 0.00017 0.00004 0.00016 2.08079 A60 2.09140 0.00006 0.00186 -0.00051 0.00130 2.09270 A61 1.89541 -0.00027 -0.01056 0.00363 -0.00693 1.88848 D1 -1.14855 0.00011 -0.16042 0.01104 -0.14943 -1.29798 D2 2.01530 -0.00026 -0.18329 -0.01206 -0.19531 1.81999 D3 2.96211 -0.00056 -0.16477 0.00970 -0.15513 2.80698 D4 -0.15723 -0.00093 -0.18764 -0.01339 -0.20100 -0.35824 D5 0.90832 -0.00011 -0.15855 0.00263 -0.15595 0.75236 D6 -2.21102 -0.00048 -0.18142 -0.02047 -0.20183 -2.41285 D7 2.52813 0.00088 0.01718 0.02169 0.03885 2.56698 D8 -0.63792 0.00081 0.02884 0.01550 0.04432 -0.59359 D9 -1.56328 -0.00011 0.00216 0.02868 0.03085 -1.53243 D10 1.55386 -0.00018 0.01382 0.02249 0.03633 1.59018 D11 0.54416 -0.00050 0.01425 0.01294 0.02719 0.57135 D12 -2.62189 -0.00056 0.02591 0.00675 0.03267 -2.58922 D13 1.72590 0.00043 -0.00181 0.13450 0.13270 1.85860 D14 -1.39885 0.00039 0.04550 0.10932 0.15471 -1.24414 D15 -0.43763 -0.00012 -0.00088 0.13324 0.13247 -0.30516 D16 2.72081 -0.00016 0.04643 0.10805 0.15447 2.87528 D17 -2.55862 0.00079 -0.01074 0.15374 0.14306 -2.41556 D18 0.59982 0.00075 0.03657 0.12855 0.16506 0.76488 D19 2.96585 -0.00118 -0.04894 0.00087 -0.04805 2.91780 D20 -1.26349 -0.00004 -0.04450 -0.00006 -0.04460 -1.30809 D21 0.86483 0.00039 -0.02668 -0.01379 -0.04045 0.82438 D22 -3.11358 -0.00041 -0.01723 -0.01975 -0.03696 3.13265 D23 0.01693 -0.00037 -0.01112 -0.02185 -0.03297 -0.01604 D24 0.00686 -0.00010 0.00455 0.00213 0.00671 0.01357 D25 3.13737 -0.00006 0.01066 0.00004 0.01069 -3.13512 D26 3.11828 0.00049 0.01991 0.02044 0.04043 -3.12447 D27 -0.03129 0.00062 0.02322 0.02552 0.04881 0.01752 D28 -0.00092 0.00010 -0.00284 -0.00289 -0.00576 -0.00669 D29 3.13269 0.00023 0.00048 0.00219 0.00262 3.13530 D30 -0.00705 0.00004 -0.00176 -0.00057 -0.00232 -0.00938 D31 3.13543 0.00002 -0.00010 -0.00146 -0.00156 3.13388 D32 -3.13754 0.00000 -0.00783 0.00154 -0.00629 3.13936 D33 0.00495 -0.00002 -0.00617 0.00065 -0.00553 -0.00058 D34 0.00118 0.00002 -0.00280 -0.00027 -0.00307 -0.00189 D35 -3.13731 -0.00009 -0.00434 -0.00122 -0.00556 3.14032 D36 -3.14131 0.00004 -0.00446 0.00062 -0.00384 3.13804 D37 0.00339 -0.00006 -0.00600 -0.00033 -0.00633 -0.00294 D38 0.00472 -0.00001 0.00450 -0.00048 0.00402 0.00873 D39 -3.13966 -0.00009 -0.00002 -0.00051 -0.00052 -3.14019 D40 -3.13998 0.00009 0.00604 0.00047 0.00651 -3.13347 D41 -0.00118 0.00002 0.00152 0.00044 0.00197 0.00079 D42 -0.00486 -0.00005 -0.00167 0.00210 0.00045 -0.00441 D43 -3.13855 -0.00018 -0.00493 -0.00293 -0.00785 3.13679 D44 3.13951 0.00003 0.00282 0.00213 0.00496 -3.13872 D45 0.00582 -0.00010 -0.00044 -0.00291 -0.00334 0.00248 D46 3.11170 0.00001 0.00535 -0.00276 0.00261 3.11430 D47 -0.04472 -0.00001 -0.00318 0.00087 -0.00228 -0.04700 D48 -0.00620 0.00005 -0.00590 0.00319 -0.00271 -0.00891 D49 3.12057 0.00003 -0.01444 0.00682 -0.00760 3.11297 D50 -3.10890 0.00005 -0.00524 0.00330 -0.00191 -3.11082 D51 0.04550 0.00003 0.00480 -0.00204 0.00278 0.04828 D52 0.00906 -0.00004 0.00620 -0.00288 0.00332 0.01238 D53 -3.11972 -0.00005 0.01623 -0.00821 0.00801 -3.11171 D54 -0.00008 -0.00004 0.00103 -0.00166 -0.00062 -0.00070 D55 3.13628 -0.00001 -0.00090 0.00045 -0.00045 3.13583 D56 -3.12725 -0.00002 0.00935 -0.00518 0.00420 -3.12305 D57 0.00911 0.00001 0.00742 -0.00307 0.00437 0.01348 D58 0.00380 0.00002 0.00380 -0.00032 0.00348 0.00729 D59 3.13717 0.00007 0.00334 0.00126 0.00461 -3.14141 D60 -3.13259 -0.00001 0.00572 -0.00241 0.00332 -3.12927 D61 0.00078 0.00004 0.00527 -0.00083 0.00444 0.00522 D62 -0.00104 -0.00001 -0.00352 0.00063 -0.00289 -0.00392 D63 3.13064 0.00001 -0.00640 0.00273 -0.00367 3.12696 D64 -3.13440 -0.00006 -0.00307 -0.00094 -0.00401 -3.13841 D65 -0.00273 -0.00004 -0.00595 0.00115 -0.00480 -0.00752 D66 -0.00557 0.00002 -0.00161 0.00103 -0.00058 -0.00615 D67 3.12334 0.00003 -0.01154 0.00632 -0.00522 3.11812 D68 -3.13720 -0.00000 0.00130 -0.00109 0.00021 -3.13699 D69 -0.00829 0.00001 -0.00863 0.00420 -0.00443 -0.01272 D70 -3.13478 0.00012 0.05017 -0.01703 0.03326 -3.10152 D71 0.01275 0.00019 0.06994 -0.02368 0.04636 0.05911 D72 -0.00995 0.00016 0.00321 0.00810 0.01128 0.00132 D73 3.13758 0.00022 0.02298 0.00145 0.02437 -3.12123 D74 3.13774 -0.00009 -0.04756 0.01678 -0.03074 3.10700 D75 0.00420 -0.00007 -0.04816 0.01898 -0.02916 -0.02495 D76 0.01215 -0.00012 -0.00260 -0.00710 -0.00969 0.00246 D77 -3.12139 -0.00010 -0.00320 -0.00490 -0.00810 -3.12949 D78 0.00065 -0.00007 0.00528 -0.00641 -0.00110 -0.00045 D79 -3.13332 -0.00008 0.00280 -0.00543 -0.00261 -3.13593 D80 3.13638 -0.00013 -0.01422 0.00014 -0.01406 3.12232 D81 0.00241 -0.00014 -0.01670 0.00112 -0.01557 -0.01316 D82 0.00668 -0.00006 -0.01433 0.00346 -0.01087 -0.00418 D83 -3.13088 -0.00009 -0.00742 -0.00043 -0.00785 -3.13873 D84 3.14060 -0.00005 -0.01183 0.00247 -0.00934 3.13126 D85 0.00304 -0.00008 -0.00491 -0.00142 -0.00632 -0.00328 D86 -0.00450 0.00009 0.01491 -0.00246 0.01245 0.00794 D87 3.13283 0.00007 0.00638 0.00100 0.00737 3.14021 D88 3.13306 0.00012 0.00800 0.00143 0.00943 -3.14069 D89 -0.01279 0.00010 -0.00054 0.00488 0.00436 -0.00843 D90 -0.00505 0.00000 -0.00649 0.00439 -0.00211 -0.00715 D91 3.12844 -0.00003 -0.00590 0.00218 -0.00371 3.12474 D92 3.14078 0.00002 0.00199 0.00095 0.00294 -3.13946 D93 -0.00891 -0.00000 0.00259 -0.00126 0.00134 -0.00757 Item Value Threshold Converged? Maximum Force 0.002144 0.000450 NO RMS Force 0.000438 0.000300 NO Maximum Displacement 0.566512 0.001800 NO RMS Displacement 0.139428 0.001200 NO Predicted change in Energy=-5.795384D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001954 0.043168 -0.135940 2 6 0 -0.008719 0.022629 1.401542 3 6 0 1.077323 -0.567523 2.055940 4 6 0 1.132008 -0.608224 3.441841 5 6 0 0.106143 -0.049137 4.201046 6 6 0 -0.968795 0.550280 3.560073 7 6 0 -1.027310 0.583737 2.166876 8 1 0 -1.875282 1.051385 1.683291 9 1 0 -1.772484 0.989929 4.139788 10 1 0 0.148272 -0.081972 5.283784 11 1 0 1.977935 -1.075998 3.932847 12 1 0 1.877639 -1.001341 1.469993 13 6 0 1.006660 1.097916 -0.644353 14 6 0 1.712767 0.904108 -1.830717 15 6 0 2.596680 1.862363 -2.314619 16 6 0 2.779269 3.037447 -1.601565 17 6 0 2.098282 3.258290 -0.413829 18 6 0 1.221743 2.286798 0.056166 19 1 0 0.710812 2.457718 0.995573 20 1 0 2.257319 4.172656 0.142953 21 17 0 3.894262 4.255495 -2.204796 22 1 0 3.141255 1.694229 -3.234675 23 1 0 1.598560 -0.013586 -2.394218 24 6 0 -1.400931 0.271027 -0.721380 25 6 0 -1.794114 1.477386 -1.301576 26 6 0 -3.092392 1.650222 -1.775666 27 6 0 -4.018659 0.619390 -1.677843 28 6 0 -3.635695 -0.589781 -1.106056 29 6 0 -2.341555 -0.760210 -0.629141 30 1 0 -2.054276 -1.698199 -0.171103 31 1 0 -4.349089 -1.401991 -1.022422 32 1 0 -5.028136 0.753195 -2.049239 33 1 0 -3.374754 2.594265 -2.227682 34 1 0 -1.085033 2.287918 -1.404860 35 8 0 0.455929 -1.275644 -0.512327 36 1 0 0.291921 -1.392939 -1.455478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537656 0.000000 3 C 2.516683 1.398572 0.000000 4 C 3.808129 2.421168 1.387577 0.000000 5 C 4.339219 2.802778 2.411099 1.393331 0.000000 6 C 3.854870 2.420623 2.774617 2.401975 1.387674 7 C 2.579644 1.392159 2.401497 2.776502 2.413109 8 H 2.801806 2.149832 3.387862 3.858834 3.387667 9 H 4.725128 3.397724 3.858689 3.387816 2.147708 10 H 5.423142 3.886822 3.393799 2.153469 1.084054 11 H 4.659620 3.400189 2.142996 1.084201 2.151739 12 H 2.681084 2.147452 1.082607 2.144456 3.391688 13 C 1.542858 2.524466 3.173368 4.429855 5.060095 14 C 2.557414 3.766699 4.204235 5.515823 6.314435 15 C 3.845610 4.897202 5.226335 6.433187 7.232600 16 C 4.339037 5.087304 5.410154 6.437416 7.095273 17 C 3.848224 4.266677 4.666793 5.545251 6.017039 18 C 2.560989 2.906980 3.488136 4.455558 4.886838 19 H 2.759139 2.571419 3.226575 3.944824 4.114001 20 H 4.713504 4.893025 5.246065 5.916570 6.238526 21 Cl 6.097043 6.793828 7.024992 7.947976 8.597355 22 H 4.709923 5.849025 6.112769 7.342631 8.218344 23 H 2.766259 4.122190 4.514691 5.884798 6.762106 24 C 1.537123 2.550834 3.815549 4.951896 5.157912 25 C 2.577120 3.551169 4.868235 5.950795 6.018313 26 C 3.853090 4.717282 6.081621 7.082974 6.988529 27 C 4.344518 5.091008 6.427980 7.365296 7.212646 28 C 3.817623 4.451747 5.675496 6.588984 6.516056 29 C 2.526005 3.190397 4.351496 5.353657 5.461462 30 H 2.694750 3.101413 4.005629 4.939010 5.148059 31 H 4.669680 5.171455 6.294330 7.113518 6.997423 32 H 5.428321 6.134832 7.474852 8.363779 8.128384 33 H 4.720767 5.578062 6.940267 7.918986 7.773852 34 H 2.798321 3.763759 4.980608 6.065758 6.189258 35 O 1.444654 2.358878 2.735610 4.066691 4.882884 36 H 1.971716 3.202621 3.691642 5.030433 5.816922 6 7 8 9 10 6 C 0.000000 7 C 1.394826 0.000000 8 H 2.143627 1.082407 0.000000 9 H 1.084102 2.147710 2.459415 0.000000 10 H 2.149130 3.397098 4.282851 2.479315 0.000000 11 H 3.386290 3.860683 4.943030 4.286785 2.482093 12 H 3.857221 3.381842 4.282943 4.941292 4.287301 13 C 4.677556 3.507766 3.704819 5.533834 6.105061 14 C 6.031300 4.857099 5.024345 6.913847 7.350927 15 C 6.996155 5.903557 6.053051 7.842838 8.216499 16 C 6.846641 5.891679 6.033206 7.607491 8.003808 17 C 5.703699 4.856192 5.005753 6.392474 6.886413 18 C 4.482333 3.523315 3.710168 5.227163 5.838784 19 H 3.610549 2.811552 3.023014 4.266996 5.015499 20 H 5.933475 5.269287 5.403088 6.507208 6.998433 21 Cl 8.403074 7.537586 7.659712 9.112063 9.429999 22 H 8.023075 6.912806 7.054452 8.889521 9.202009 23 H 6.508674 5.296751 5.461485 7.420527 7.814072 24 C 4.312257 2.929062 2.572239 4.928066 6.211814 25 C 5.017599 3.662889 3.016205 5.463197 7.040697 26 C 5.847192 4.576636 3.715420 6.096782 7.958532 27 C 6.061536 4.871479 4.009727 6.247195 8.143677 28 C 5.494074 4.346597 3.684147 5.786702 7.443543 29 C 4.599062 3.369147 2.974329 5.111704 6.451506 30 H 4.489499 3.424623 3.321300 5.088146 6.100754 31 H 6.019718 5.014874 4.411310 6.245686 7.857286 32 H 6.927034 5.814719 4.895016 6.997097 9.014761 33 H 6.592771 5.372603 4.463699 6.759131 8.717573 34 H 5.261507 3.957886 3.419091 5.735895 7.202456 35 O 4.684898 3.582656 3.958579 5.633899 5.925741 36 H 5.524604 4.332328 4.530271 6.422369 6.867089 11 12 13 14 15 11 H 0.000000 12 H 2.466026 0.000000 13 C 5.159462 3.104182 0.000000 14 C 6.099985 3.814788 1.394133 0.000000 15 C 6.931641 4.800115 2.429471 1.390581 0.000000 16 C 6.942066 5.153563 2.796458 2.396053 1.386582 17 C 6.139555 4.662824 2.431460 2.774593 2.410398 18 C 5.187377 3.638814 1.396577 2.390244 2.773305 19 H 4.766585 3.681256 2.150801 3.377207 3.855945 20 H 6.479948 5.354945 3.411454 3.856853 3.390027 21 Cl 8.352712 6.723479 4.554507 4.016298 2.724494 22 H 7.771798 5.567470 3.409084 2.153130 1.082282 23 H 6.426850 3.998208 2.155877 1.082930 2.126443 24 C 5.907034 4.143677 2.546796 3.365491 4.588208 25 C 6.938826 5.225653 2.901770 3.592610 4.522558 26 C 8.107257 6.501254 4.288022 4.863051 5.718480 27 C 8.385305 6.877644 5.152758 5.740529 6.761152 28 C 7.559088 6.099366 4.961144 5.600258 6.805596 29 C 6.290426 4.718698 3.829283 4.544367 5.839940 30 H 5.786905 4.317264 4.172715 4.870004 6.237279 31 H 8.043146 6.718988 5.922543 6.535865 7.782640 32 H 9.392355 7.946894 6.205747 6.746132 7.709637 33 H 8.948421 7.361306 4.893136 5.375600 6.016749 34 H 7.013475 5.278393 2.523817 3.150233 3.816251 35 O 4.702759 2.454811 2.440189 2.840619 4.204540 36 H 5.654834 3.350557 2.715351 2.726909 4.080077 16 17 18 19 20 16 C 0.000000 17 C 1.386806 0.000000 18 C 2.395294 1.390329 0.000000 19 H 3.370419 2.133636 1.082935 0.000000 20 H 2.145804 1.082295 2.153232 2.461636 0.000000 21 Cl 1.758050 2.725349 4.016227 4.858880 2.863280 22 H 2.145301 3.389875 3.855555 4.938113 4.281625 23 H 3.366181 3.857050 3.382032 4.287903 4.939212 24 C 5.089389 4.611163 3.397989 3.491276 5.417801 25 C 4.841448 4.371551 3.404996 3.537315 5.075948 26 C 6.035819 5.602105 4.729968 4.774534 6.217971 27 C 7.215584 6.780745 5.766181 5.735373 7.438339 28 C 7.386073 6.940125 5.763694 5.709310 7.679091 29 C 6.449081 5.992234 4.738248 4.723527 6.788147 30 H 6.916337 6.470660 5.163734 5.126255 7.290776 31 H 8.417690 7.978546 6.767916 6.676246 8.722351 32 H 8.147012 7.728901 6.770942 6.716532 8.341239 33 H 6.201648 5.803889 5.141817 5.205754 6.311218 34 H 3.941233 3.472357 2.730534 3.002661 4.137545 35 O 5.018675 4.823234 3.687905 4.034441 5.775670 36 H 5.082968 5.097245 4.085352 4.583740 6.115031 21 22 23 24 25 21 Cl 0.000000 22 H 2.861426 0.000000 23 H 4.850895 2.450083 0.000000 24 C 6.790845 5.382714 3.446206 0.000000 25 C 6.394632 5.304881 3.863561 1.395178 0.000000 26 C 7.468931 6.402265 5.015565 2.423786 1.392896 27 C 8.724292 7.405631 5.697983 2.808680 2.413781 28 C 9.021319 7.461553 5.421143 2.425518 2.775397 29 C 8.156311 6.547846 4.381490 1.398832 2.399729 30 H 8.658377 6.920086 4.596017 2.146512 3.380828 31 H 10.067671 8.401541 6.259714 3.403124 3.859616 32 H 9.586423 8.308415 6.679826 3.892597 3.397404 33 H 7.456461 6.654508 5.618049 3.400347 2.145581 34 H 5.413376 4.643512 3.671161 2.152855 1.081862 35 O 6.729048 4.841725 2.537698 2.425658 3.642084 36 H 6.741153 4.562330 2.119234 2.484638 3.551618 26 27 28 29 30 26 C 0.000000 27 C 1.389300 0.000000 28 C 2.400244 1.391293 0.000000 29 C 2.772808 2.411587 1.389710 0.000000 30 H 3.855417 3.391208 2.145604 1.082660 0.000000 31 H 3.385657 2.150522 1.084256 2.144002 2.465492 32 H 2.150955 1.083920 2.152224 3.394818 4.287257 33 H 1.084096 2.148736 3.385895 3.856856 4.939477 34 H 2.138607 3.385951 3.856982 3.386986 4.283774 35 O 4.769412 4.997151 4.190979 2.846969 2.568290 36 H 4.562557 4.762354 4.024093 2.831673 2.692107 31 32 33 34 35 31 H 0.000000 32 H 2.481993 0.000000 33 H 4.286262 2.480938 0.000000 34 H 4.941229 4.280030 2.452286 0.000000 35 O 4.833668 6.045929 5.709008 3.983736 0.000000 36 H 4.661179 5.767274 5.471618 3.930301 0.964463 36 36 H 0.000000 Stoichiometry C19H15ClO Framework group C1[X(C19H15ClO)] Deg. of freedom 102 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 0.700123 0.000535 0.760503 2 6 0 1.353103 -1.272962 0.198180 3 6 0 1.126424 -2.477265 0.872179 4 6 0 1.678904 -3.662832 0.408967 5 6 0 2.460334 -3.668956 -0.744593 6 6 0 2.679417 -2.480755 -1.427102 7 6 0 2.130589 -1.287898 -0.956549 8 1 0 2.315252 -0.369505 -1.498821 9 1 0 3.284528 -2.472847 -2.326578 10 1 0 2.892947 -4.594981 -1.105836 11 1 0 1.498889 -4.586290 0.947773 12 1 0 0.518180 -2.477474 1.767767 13 6 0 -0.811822 0.000218 0.453202 14 6 0 -1.724080 0.578249 1.334833 15 6 0 -3.085314 0.611953 1.052658 16 6 0 -3.545597 0.058940 -0.132637 17 6 0 -2.665681 -0.530717 -1.027782 18 6 0 -1.308696 -0.558446 -0.726391 19 1 0 -0.631352 -1.040329 -1.420467 20 1 0 -3.035648 -0.971871 -1.944226 21 17 0 -5.264620 0.096589 -0.499079 22 1 0 -3.781154 1.059777 1.750221 23 1 0 -1.388458 1.000185 2.274017 24 6 0 1.381534 1.277326 0.242594 25 6 0 0.799322 2.115493 -0.708736 26 6 0 1.477873 3.236372 -1.181343 27 6 0 2.749542 3.537807 -0.710015 28 6 0 3.337363 2.711855 0.242858 29 6 0 2.661786 1.591166 0.710774 30 1 0 3.131033 0.943754 1.440716 31 1 0 4.329825 2.934970 0.618157 32 1 0 3.276316 4.411575 -1.075964 33 1 0 1.004267 3.876820 -1.916725 34 1 0 -0.197157 1.910847 -1.076941 35 8 0 0.901748 -0.089541 2.188179 36 1 0 0.696363 0.769201 2.576213 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3657185 0.2082166 0.1556255 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 707 symmetry adapted cartesian basis functions of A symmetry. There are 665 symmetry adapted basis functions of A symmetry. 665 basis functions, 1019 primitive gaussians, 707 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1669.4159034059 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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. One-electron integrals computed using PRISM. NBasis= 665 RedAO= T EigKep= 1.12D-06 NBF= 665 NBsUse= 659 1.00D-06 EigRej= 9.80D-07 NBFU= 659 Initial guess from the checkpoint file: "/scratch/webmo-13362/672912/Gau-10999.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.000156 -0.004637 0.000007 Ang= -0.53 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. SCF Done: E(RB3LYP) = -1268.72646258 A.U. after 14 cycles NFock= 14 Conv=0.97D-08 -V/T= 2.0036 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 0.001319894 0.000127557 -0.001113787 2 6 0.001868042 -0.002034038 -0.000706736 3 6 0.000146582 -0.000123344 0.000303532 4 6 -0.000030859 0.000107836 0.000629577 5 6 0.000555544 -0.000163298 0.000446780 6 6 -0.000531671 0.000244310 -0.000523778 7 6 -0.000170794 0.000479461 -0.000275746 8 1 -0.000246509 -0.000350747 -0.000051641 9 1 0.000189741 -0.000062909 -0.000223846 10 1 -0.000034829 0.000059044 -0.000301668 11 1 -0.000235926 0.000105939 -0.000158760 12 1 -0.000571177 -0.000149947 0.000372690 13 6 0.000081208 0.001144867 0.002181040 14 6 0.000124225 -0.000341622 -0.000285042 15 6 -0.000012532 -0.000414778 -0.000381459 16 6 0.000123840 0.000403198 -0.000009277 17 6 0.000143475 0.000075169 -0.000023712 18 6 0.000121886 -0.000193311 0.000051233 19 1 0.000005446 0.000308645 -0.000762863 20 1 -0.000083007 -0.000236199 -0.000101700 21 17 -0.000109864 -0.000173569 0.000064530 22 1 -0.000157378 0.000011624 0.000213064 23 1 -0.000023785 0.000497476 -0.000093937 24 6 -0.000837434 0.001382450 0.001784096 25 6 0.000477252 -0.000385333 -0.001475493 26 6 -0.000646549 -0.000002990 -0.000429545 27 6 0.000119157 0.000626351 -0.000692457 28 6 0.000332182 -0.001074926 0.000621215 29 6 -0.000606459 -0.000523130 0.000067775 30 1 0.000063510 -0.000075804 -0.000060141 31 1 0.000257382 0.000206606 -0.000098305 32 1 0.000235467 0.000047873 0.000178991 33 1 0.000079135 -0.000217077 0.000182744 34 1 -0.000294181 0.000041768 0.000811609 35 8 -0.001073401 0.000964923 -0.000664215 36 1 -0.000577614 -0.000312076 0.000525230 ------------------------------------------------------------------- Cartesian Forces: Max 0.002181040 RMS 0.000597158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003336296 RMS 0.000504908 Search for a local minimum. Step number 6 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -5.35D-04 DEPred=-5.80D-04 R= 9.23D-01 TightC=F SS= 1.41D+00 RLast= 5.91D-01 DXNew= 2.2339D+00 1.7741D+00 Trust test= 9.23D-01 RLast= 5.91D-01 DXMaxT set to 1.77D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00204 0.00351 0.00434 0.01384 0.01806 Eigenvalues --- 0.01816 0.01962 0.02636 0.02798 0.02799 Eigenvalues --- 0.02819 0.02822 0.02824 0.02827 0.02830 Eigenvalues --- 0.02844 0.02845 0.02847 0.02859 0.02859 Eigenvalues --- 0.02861 0.02861 0.02863 0.02864 0.02866 Eigenvalues --- 0.02867 0.02868 0.02871 0.02873 0.02876 Eigenvalues --- 0.02916 0.05885 0.07793 0.10644 0.15759 Eigenvalues --- 0.15915 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16014 0.16018 0.16027 0.16057 0.17265 Eigenvalues --- 0.18285 0.21993 0.21999 0.22007 0.22014 Eigenvalues --- 0.22020 0.23002 0.23464 0.23616 0.24092 Eigenvalues --- 0.24915 0.24999 0.25631 0.25932 0.27433 Eigenvalues --- 0.30411 0.31713 0.32821 0.33241 0.33242 Eigenvalues --- 0.33244 0.33247 0.33251 0.33258 0.33266 Eigenvalues --- 0.33304 0.33385 0.33430 0.33467 0.33517 Eigenvalues --- 0.33575 0.34006 0.43134 0.50286 0.50316 Eigenvalues --- 0.50350 0.50452 0.50648 0.50689 0.54400 Eigenvalues --- 0.55863 0.55914 0.56085 0.56389 0.56434 Eigenvalues --- 0.56650 0.56748 0.56781 0.56893 0.57065 Eigenvalues --- 0.57241 0.60550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-4.22146905D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.07611 0.28344 -0.35955 Iteration 1 RMS(Cart)= 0.05000491 RMS(Int)= 0.00098073 Iteration 2 RMS(Cart)= 0.00185583 RMS(Int)= 0.00004772 Iteration 3 RMS(Cart)= 0.00000221 RMS(Int)= 0.00004771 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90575 -0.00047 -0.00154 0.00058 -0.00095 2.90479 R2 2.91558 0.00060 0.00277 -0.00170 0.00107 2.91665 R3 2.90474 0.00041 -0.00601 0.00530 -0.00071 2.90403 R4 2.73000 -0.00108 0.00490 -0.00488 0.00002 2.73002 R5 2.64292 0.00022 -0.00069 0.00098 0.00031 2.64323 R6 2.63080 -0.00005 -0.00136 0.00048 -0.00085 2.62995 R7 2.62214 0.00044 -0.00117 0.00127 0.00010 2.62224 R8 2.04583 -0.00056 0.00062 -0.00229 -0.00167 2.04416 R9 2.63301 -0.00020 -0.00040 -0.00022 -0.00064 2.63237 R10 2.04884 -0.00030 0.00097 -0.00160 -0.00063 2.04822 R11 2.62232 0.00033 -0.00115 0.00090 -0.00027 2.62206 R12 2.04857 -0.00030 0.00092 -0.00155 -0.00064 2.04793 R13 2.63584 -0.00058 -0.00022 -0.00091 -0.00112 2.63472 R14 2.04866 -0.00029 0.00090 -0.00155 -0.00065 2.04800 R15 2.04545 0.00006 0.00143 -0.00105 0.00038 2.04583 R16 2.63453 0.00045 -0.00089 0.00088 -0.00001 2.63452 R17 2.63915 -0.00022 -0.00022 -0.00041 -0.00063 2.63852 R18 2.62782 -0.00032 -0.00037 -0.00061 -0.00098 2.62684 R19 2.04644 -0.00037 0.00061 -0.00118 -0.00058 2.04587 R20 2.62026 0.00002 -0.00115 0.00066 -0.00050 2.61976 R21 2.04522 -0.00026 0.00088 -0.00144 -0.00055 2.04466 R22 2.62068 -0.00006 -0.00102 0.00055 -0.00047 2.62021 R23 3.32223 -0.00021 0.00070 -0.00111 -0.00041 3.32182 R24 2.62734 0.00011 -0.00072 0.00036 -0.00036 2.62698 R25 2.04524 -0.00026 0.00088 -0.00147 -0.00060 2.04465 R26 2.04645 -0.00062 0.00063 -0.00216 -0.00153 2.04492 R27 2.63650 -0.00002 -0.00084 0.00016 -0.00064 2.63586 R28 2.64341 0.00057 -0.00195 0.00202 0.00011 2.64352 R29 2.63219 0.00032 -0.00059 0.00073 0.00014 2.63234 R30 2.04442 -0.00024 0.00046 -0.00066 -0.00020 2.04422 R31 2.62540 -0.00025 -0.00069 -0.00002 -0.00075 2.62464 R32 2.04864 -0.00029 0.00089 -0.00154 -0.00065 2.04800 R33 2.62916 0.00071 -0.00089 0.00151 0.00058 2.62974 R34 2.04831 -0.00027 0.00089 -0.00146 -0.00057 2.04774 R35 2.62617 -0.00064 -0.00096 -0.00054 -0.00150 2.62467 R36 2.04895 -0.00033 0.00098 -0.00171 -0.00072 2.04822 R37 2.04593 0.00006 0.00106 -0.00089 0.00017 2.04610 R38 1.82257 -0.00038 -0.00070 -0.00011 -0.00080 1.82177 A1 1.92106 0.00010 0.00122 0.00194 0.00320 1.92426 A2 1.95678 -0.00050 -0.00773 0.00144 -0.00629 1.95049 A3 1.82399 0.00030 0.00146 0.00394 0.00536 1.82935 A4 1.94710 0.00077 0.00501 0.00120 0.00623 1.95333 A5 1.91091 0.00052 -0.00107 0.00062 -0.00048 1.91043 A6 1.89958 -0.00122 0.00088 -0.00919 -0.00830 1.89129 A7 2.05793 0.00334 -0.00253 0.01288 0.01014 2.06807 A8 2.15242 -0.00326 0.00134 -0.01152 -0.01040 2.14202 A9 2.07260 -0.00008 0.00139 -0.00149 -0.00020 2.07240 A10 2.10635 -0.00019 -0.00101 0.00033 -0.00063 2.10572 A11 2.08277 0.00018 -0.00065 0.00050 -0.00018 2.08259 A12 2.09404 0.00001 0.00169 -0.00085 0.00081 2.09485 A13 2.09837 0.00008 0.00009 0.00044 0.00054 2.09891 A14 2.08947 -0.00006 0.00042 -0.00039 0.00002 2.08950 A15 2.09534 -0.00001 -0.00051 -0.00005 -0.00057 2.09477 A16 2.08516 -0.00009 0.00053 -0.00082 -0.00031 2.08485 A17 2.09839 0.00009 -0.00045 0.00076 0.00032 2.09871 A18 2.09964 -0.00000 -0.00008 0.00007 -0.00001 2.09963 A19 2.09928 0.00003 -0.00035 0.00031 -0.00004 2.09924 A20 2.09722 0.00007 -0.00006 0.00047 0.00040 2.09762 A21 2.08666 -0.00010 0.00041 -0.00077 -0.00036 2.08630 A22 2.10452 0.00025 -0.00067 0.00129 0.00067 2.10519 A23 2.09638 -0.00015 -0.00046 0.00008 -0.00042 2.09596 A24 2.08228 -0.00010 0.00114 -0.00137 -0.00026 2.08202 A25 2.11204 -0.00143 0.00177 -0.00795 -0.00620 2.10584 A26 2.11410 0.00177 -0.00109 0.00773 0.00661 2.12071 A27 2.05690 -0.00034 -0.00058 0.00008 -0.00050 2.05640 A28 2.12031 0.00034 -0.00002 0.00091 0.00089 2.12120 A29 2.10272 0.00005 -0.00114 0.00095 -0.00020 2.10252 A30 2.06000 -0.00039 0.00112 -0.00178 -0.00066 2.05933 A31 2.08145 -0.00009 0.00024 -0.00060 -0.00036 2.08109 A32 2.10437 0.00001 0.00013 -0.00038 -0.00024 2.10412 A33 2.09736 0.00008 -0.00037 0.00098 0.00060 2.09797 A34 2.10683 -0.00014 0.00014 -0.00052 -0.00038 2.10645 A35 2.08774 0.00003 -0.00004 0.00002 -0.00001 2.08772 A36 2.08860 0.00012 -0.00010 0.00051 0.00040 2.08900 A37 2.08040 0.00021 -0.00040 0.00117 0.00077 2.08117 A38 2.09784 -0.00005 -0.00023 0.00027 0.00004 2.09788 A39 2.10490 -0.00017 0.00062 -0.00142 -0.00080 2.10410 A40 2.12042 0.00002 0.00060 -0.00098 -0.00039 2.12003 A41 2.09072 0.00021 -0.00066 0.00210 0.00142 2.09214 A42 2.07192 -0.00022 0.00004 -0.00100 -0.00097 2.07094 A43 2.14571 0.00137 0.00060 0.00384 0.00412 2.14983 A44 2.07067 -0.00147 -0.00201 -0.00237 -0.00470 2.06597 A45 2.06617 0.00012 0.00142 -0.00015 0.00112 2.06729 A46 2.10773 -0.00016 -0.00075 -0.00019 -0.00089 2.10684 A47 2.09763 -0.00004 0.00035 -0.00102 -0.00076 2.09687 A48 2.07767 0.00020 0.00041 0.00139 0.00171 2.07938 A49 2.10063 -0.00003 -0.00040 0.00006 -0.00034 2.10030 A50 2.08603 -0.00001 0.00057 -0.00032 0.00026 2.08628 A51 2.09651 0.00004 -0.00017 0.00026 0.00008 2.09659 A52 2.08320 0.00019 0.00047 0.00062 0.00103 2.08423 A53 2.10042 -0.00015 0.00013 -0.00080 -0.00064 2.09977 A54 2.09955 -0.00005 -0.00060 0.00020 -0.00038 2.09917 A55 2.09896 -0.00017 0.00008 -0.00083 -0.00077 2.09819 A56 2.09628 0.00010 -0.00038 0.00054 0.00016 2.09644 A57 2.08791 0.00006 0.00029 0.00033 0.00063 2.08854 A58 2.10965 0.00005 -0.00077 0.00051 -0.00019 2.10947 A59 2.08079 -0.00005 0.00007 0.00028 0.00031 2.08110 A60 2.09270 0.00000 0.00070 -0.00075 -0.00009 2.09261 A61 1.88848 0.00016 -0.00395 0.00257 -0.00138 1.88710 D1 -1.29798 -0.00011 -0.06330 -0.00110 -0.06444 -1.36242 D2 1.81999 -0.00014 -0.07420 -0.00731 -0.08149 1.73850 D3 2.80698 -0.00082 -0.06515 -0.00517 -0.07036 2.73662 D4 -0.35824 -0.00086 -0.07604 -0.01138 -0.08741 -0.44565 D5 0.75236 0.00071 -0.06319 0.00271 -0.06048 0.69188 D6 -2.41285 0.00067 -0.07409 -0.00350 -0.07753 -2.49038 D7 2.56698 0.00023 0.00852 -0.00827 0.00022 2.56720 D8 -0.59359 0.00006 0.01271 -0.01742 -0.00473 -0.59832 D9 -1.53243 0.00021 0.00305 -0.00409 -0.00102 -1.53345 D10 1.59018 0.00004 0.00724 -0.01323 -0.00598 1.58421 D11 0.57135 -0.00047 0.00668 -0.01442 -0.00774 0.56361 D12 -2.58922 -0.00064 0.01088 -0.02357 -0.01269 -2.60191 D13 1.85860 0.00059 0.00951 0.02491 0.03440 1.89300 D14 -1.24414 0.00001 0.02650 -0.01581 0.01061 -1.23354 D15 -0.30516 0.00026 0.00980 0.02036 0.03022 -0.27494 D16 2.87528 -0.00033 0.02679 -0.02036 0.00642 2.88170 D17 -2.41556 -0.00007 0.00741 0.02494 0.03240 -2.38316 D18 0.76488 -0.00066 0.02440 -0.01578 0.00861 0.77349 D19 2.91780 -0.00095 -0.01950 -0.02045 -0.03996 2.87783 D20 -1.30809 -0.00042 -0.01780 -0.01577 -0.03356 -1.34165 D21 0.82438 0.00008 -0.01171 -0.01972 -0.03142 0.79295 D22 3.13265 -0.00028 -0.00839 -0.01083 -0.01926 3.11339 D23 -0.01604 -0.00032 -0.00611 -0.01351 -0.01967 -0.03571 D24 0.01357 -0.00020 0.00198 -0.00476 -0.00275 0.01081 D25 -3.13512 -0.00024 0.00426 -0.00744 -0.00316 -3.13828 D26 -3.12447 0.00019 0.00952 0.01008 0.01959 -3.10488 D27 0.01752 0.00026 0.01123 0.01294 0.02416 0.04168 D28 -0.00669 0.00019 -0.00136 0.00400 0.00263 -0.00406 D29 3.13530 0.00026 0.00035 0.00686 0.00720 -3.14068 D30 -0.00938 0.00004 -0.00075 0.00124 0.00049 -0.00889 D31 3.13388 0.00003 -0.00015 0.00039 0.00024 3.13411 D32 3.13936 0.00009 -0.00301 0.00394 0.00090 3.14026 D33 -0.00058 0.00008 -0.00242 0.00308 0.00065 0.00007 D34 -0.00189 0.00011 -0.00114 0.00307 0.00193 0.00004 D35 3.14032 0.00001 -0.00183 0.00054 -0.00128 3.13903 D36 3.13804 0.00012 -0.00174 0.00392 0.00218 3.14022 D37 -0.00294 0.00002 -0.00243 0.00140 -0.00103 -0.00397 D38 0.00873 -0.00011 0.00176 -0.00381 -0.00204 0.00669 D39 -3.14019 -0.00010 -0.00005 -0.00260 -0.00264 3.14036 D40 -3.13347 -0.00002 0.00245 -0.00128 0.00117 -3.13231 D41 0.00079 -0.00000 0.00064 -0.00007 0.00057 0.00136 D42 -0.00441 -0.00004 -0.00051 0.00025 -0.00026 -0.00466 D43 3.13679 -0.00011 -0.00219 -0.00258 -0.00479 3.13200 D44 -3.13872 -0.00005 0.00129 -0.00096 0.00034 -3.13838 D45 0.00248 -0.00012 -0.00040 -0.00380 -0.00420 -0.00172 D46 3.11430 -0.00003 0.00193 -0.00350 -0.00155 3.11276 D47 -0.04700 0.00007 -0.00120 0.00149 0.00031 -0.04668 D48 -0.00891 0.00011 -0.00212 0.00527 0.00315 -0.00577 D49 3.11297 0.00021 -0.00525 0.01026 0.00501 3.11798 D50 -3.11082 0.00005 -0.00184 0.00320 0.00139 -3.10942 D51 0.04828 -0.00015 0.00176 -0.00491 -0.00312 0.04516 D52 0.01238 -0.00012 0.00226 -0.00575 -0.00349 0.00889 D53 -3.11171 -0.00032 0.00586 -0.01386 -0.00801 -3.11972 D54 -0.00070 -0.00002 0.00029 -0.00137 -0.00108 -0.00178 D55 3.13583 0.00001 -0.00033 0.00033 -0.00000 3.13583 D56 -3.12305 -0.00012 0.00335 -0.00627 -0.00290 -3.12595 D57 0.01348 -0.00010 0.00274 -0.00458 -0.00183 0.01166 D58 0.00729 -0.00006 0.00149 -0.00227 -0.00077 0.00652 D59 -3.14141 -0.00000 0.00143 -0.00005 0.00138 -3.14003 D60 -3.12927 -0.00008 0.00210 -0.00395 -0.00184 -3.13111 D61 0.00522 -0.00003 0.00204 -0.00174 0.00031 0.00553 D62 -0.00392 0.00004 -0.00136 0.00180 0.00044 -0.00349 D63 3.12696 0.00011 -0.00235 0.00497 0.00262 3.12958 D64 -3.13841 -0.00001 -0.00130 -0.00041 -0.00171 -3.14012 D65 -0.00752 0.00006 -0.00229 0.00276 0.00047 -0.00705 D66 -0.00615 0.00005 -0.00056 0.00231 0.00175 -0.00440 D67 3.11812 0.00025 -0.00413 0.01036 0.00623 3.12436 D68 -3.13699 -0.00002 0.00044 -0.00089 -0.00045 -3.13744 D69 -0.01272 0.00018 -0.00313 0.00717 0.00404 -0.00868 D70 -3.10152 -0.00057 0.01877 -0.03530 -0.01653 -3.11805 D71 0.05911 -0.00083 0.02617 -0.04692 -0.02075 0.03836 D72 0.00132 -0.00002 0.00190 0.00528 0.00716 0.00848 D73 -3.12123 -0.00028 0.00929 -0.00635 0.00294 -3.11830 D74 3.10700 0.00063 -0.01773 0.03444 0.01666 3.12366 D75 -0.02495 0.00040 -0.01781 0.02897 0.01112 -0.01383 D76 0.00246 0.00004 -0.00158 -0.00450 -0.00606 -0.00360 D77 -3.12949 -0.00019 -0.00165 -0.00996 -0.01160 -3.14109 D78 -0.00045 -0.00005 0.00162 -0.00541 -0.00377 -0.00422 D79 -3.13593 -0.00010 0.00071 -0.00554 -0.00482 -3.14075 D80 3.12232 0.00020 -0.00567 0.00606 0.00038 3.12270 D81 -0.01316 0.00015 -0.00659 0.00593 -0.00066 -0.01383 D82 -0.00418 0.00011 -0.00547 0.00458 -0.00088 -0.00506 D83 -3.13873 -0.00002 -0.00300 0.00041 -0.00259 -3.14131 D84 3.13126 0.00015 -0.00454 0.00471 0.00017 3.13144 D85 -0.00328 0.00002 -0.00207 0.00053 -0.00153 -0.00482 D86 0.00794 -0.00009 0.00578 -0.00380 0.00197 0.00992 D87 3.14021 0.00003 0.00263 0.00182 0.00444 -3.13854 D88 -3.14069 0.00004 0.00331 0.00036 0.00368 -3.13701 D89 -0.00843 0.00016 0.00016 0.00599 0.00615 -0.00228 D90 -0.00715 0.00001 -0.00226 0.00383 0.00156 -0.00560 D91 3.12474 0.00025 -0.00219 0.00934 0.00713 3.13187 D92 -3.13946 -0.00010 0.00087 -0.00177 -0.00090 -3.14036 D93 -0.00757 0.00013 0.00094 0.00374 0.00468 -0.00289 Item Value Threshold Converged? Maximum Force 0.003336 0.000450 NO RMS Force 0.000505 0.000300 NO Maximum Displacement 0.263557 0.001800 NO RMS Displacement 0.050108 0.001200 NO Predicted change in Energy=-2.109978D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008446 0.051267 -0.136623 2 6 0 -0.003355 0.012353 1.399990 3 6 0 1.039091 -0.647804 2.058749 4 6 0 1.090776 -0.681671 3.445005 5 6 0 0.106905 -0.047112 4.199826 6 6 0 -0.924941 0.618876 3.554072 7 6 0 -0.981054 0.645964 2.161233 8 1 0 -1.798147 1.162699 1.674009 9 1 0 -1.697267 1.115623 4.129644 10 1 0 0.146160 -0.075696 5.282455 11 1 0 1.901670 -1.203509 3.939887 12 1 0 1.805785 -1.140809 1.476295 13 6 0 1.009092 1.114771 -0.636444 14 6 0 1.710065 0.927375 -1.826868 15 6 0 2.590130 1.888126 -2.311340 16 6 0 2.773562 3.060905 -1.595222 17 6 0 2.096227 3.276468 -0.404723 18 6 0 1.222984 2.302501 0.065727 19 1 0 0.711632 2.473484 1.003960 20 1 0 2.253787 4.189892 0.153409 21 17 0 3.882293 4.283632 -2.199892 22 1 0 3.130069 1.723914 -3.234486 23 1 0 1.593336 0.012904 -2.394492 24 6 0 -1.399313 0.273120 -0.711588 25 6 0 -1.799550 1.467363 -1.310897 26 6 0 -3.098157 1.622456 -1.790418 27 6 0 -4.014506 0.584328 -1.682504 28 6 0 -3.622402 -0.615310 -1.096270 29 6 0 -2.329142 -0.767369 -0.613115 30 1 0 -2.032250 -1.699866 -0.149806 31 1 0 -4.327429 -1.433887 -1.008805 32 1 0 -5.024515 0.705416 -2.055931 33 1 0 -3.388480 2.558321 -2.253442 34 1 0 -1.096600 2.282204 -1.420861 35 8 0 0.461508 -1.261126 -0.535889 36 1 0 0.263101 -1.374796 -1.472417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537151 0.000000 3 C 2.524002 1.398737 0.000000 4 C 3.812701 2.420925 1.387632 0.000000 5 C 4.338682 2.802637 2.411226 1.392990 0.000000 6 C 3.848977 2.420178 2.774507 2.401339 1.387532 7 C 2.571560 1.391708 2.401109 2.775457 2.412441 8 H 2.788807 2.149340 3.387604 3.857979 3.387125 9 H 4.716285 3.396698 3.858229 3.387060 2.147537 10 H 5.422314 3.886341 3.393658 2.153075 1.083718 11 H 4.666550 3.399782 2.142786 1.083869 2.150814 12 H 2.693135 2.146763 1.081724 2.144263 3.391163 13 C 1.543423 2.527338 3.220503 4.460056 5.055039 14 C 2.553429 3.766389 4.246106 5.546638 6.311956 15 C 3.842986 4.900883 5.285295 6.479771 7.232346 16 C 4.339505 5.096688 5.487661 6.499426 7.096014 17 C 3.851315 4.280149 4.752488 5.612326 6.017097 18 C 2.565951 2.920435 3.565144 4.510242 4.884371 19 H 2.768128 2.593301 3.310928 4.007175 4.114931 20 H 4.717403 4.909224 5.339392 5.993273 6.239775 21 Cl 6.097269 6.804501 7.109070 8.019455 8.600307 22 H 4.705214 5.850312 6.165677 7.386552 8.218579 23 H 2.758862 4.116736 4.535976 5.902095 6.760037 24 C 1.536746 2.544692 3.803772 4.938565 5.147157 25 C 2.579360 3.562623 4.887364 5.965814 6.024639 26 C 3.854174 4.727466 6.089909 7.089838 6.995920 27 C 4.342585 5.090998 6.407337 7.345611 7.210170 28 C 3.814224 4.441034 5.628919 6.545352 6.502247 29 C 2.522207 3.173302 4.300948 5.307685 5.442196 30 H 2.689067 3.074082 3.926537 4.869566 5.121219 31 H 4.665425 5.156697 6.231160 7.054019 6.979707 32 H 5.426080 6.134800 7.451786 8.341527 8.126024 33 H 4.722854 5.593621 6.962587 7.939369 7.787854 34 H 2.801334 3.782143 5.025317 6.102935 6.202117 35 O 1.444664 2.363360 2.727987 4.071764 4.901690 36 H 1.970494 3.200922 3.687792 5.034531 5.827648 6 7 8 9 10 6 C 0.000000 7 C 1.394232 0.000000 8 H 2.143098 1.082609 0.000000 9 H 1.083757 2.146668 2.458158 0.000000 10 H 2.148719 3.396090 4.281919 2.479200 0.000000 11 H 3.385213 3.859308 4.941840 4.285642 2.481183 12 H 3.856231 3.380558 4.281771 4.939952 4.286686 13 C 4.641855 3.465178 3.636080 5.480874 6.098789 14 C 5.999412 4.819364 4.961760 6.864793 7.348090 15 C 6.954839 5.856641 5.972121 7.775912 8.215553 16 C 6.793943 5.834385 5.932249 7.519742 8.002747 17 C 5.644671 4.793052 4.894414 6.294468 6.883586 18 C 4.429077 3.463098 3.607346 5.143147 5.833491 19 H 3.552607 2.746688 2.909658 4.173306 5.012345 20 H 5.866939 5.201440 5.281504 6.393152 6.996031 21 Cl 8.345540 7.476910 7.550809 9.012813 9.431222 22 H 7.984281 6.868559 6.978223 8.826302 9.202206 23 H 6.488015 5.270947 5.420044 7.389750 7.812662 24 C 4.305860 2.926953 2.577109 4.923019 6.199896 25 C 5.015257 3.660645 3.000414 5.452859 7.045503 26 C 5.856075 4.588160 3.728761 6.104630 7.964599 27 C 6.080159 4.896932 4.063612 6.279566 8.139867 28 C 5.515904 4.379368 3.763465 5.832020 7.428417 29 C 4.610739 3.392914 3.039417 5.141858 6.431429 30 H 4.507928 3.456709 3.402262 5.133507 6.073950 31 H 6.050670 5.056990 4.509659 6.310422 7.838216 32 H 6.948822 5.842737 4.952879 7.035637 9.010989 33 H 6.599825 5.379793 4.461143 6.759096 8.730491 34 H 5.248436 3.939801 3.365067 5.703492 7.213777 35 O 4.710035 3.604504 3.983041 5.663607 5.946244 36 H 5.536403 4.339909 4.537358 6.436483 6.879653 11 12 13 14 15 11 H 0.000000 12 H 2.466255 0.000000 13 C 5.207103 3.191556 0.000000 14 C 6.150841 3.898388 1.394127 0.000000 15 C 7.007855 4.912823 2.429617 1.390062 0.000000 16 C 7.041510 5.293885 2.796435 2.395128 1.386320 17 C 6.243692 4.809878 2.430739 2.773059 2.409693 18 C 5.268950 3.766397 1.396244 2.389590 2.773310 19 H 4.853466 3.805704 2.150699 3.376523 3.855206 20 H 6.599256 5.510636 3.410206 3.855017 3.389136 21 Cl 8.469266 6.873922 4.554265 4.015244 2.724069 22 H 7.845407 5.670258 3.408727 2.152272 1.081988 23 H 6.457483 4.044648 2.155501 1.082625 2.125316 24 C 5.891786 4.130216 2.552340 3.367511 4.591635 25 C 6.957250 5.250661 2.909928 3.588204 4.521861 26 C 8.112998 6.508125 4.296381 4.858339 5.718265 27 C 8.355165 6.843237 5.158696 5.736657 6.761401 28 C 7.498282 6.029880 4.965416 5.599005 6.807286 29 C 6.230556 4.647872 3.832337 4.545387 5.842505 30 H 5.696287 4.205623 4.172381 4.870303 6.237974 31 H 7.958913 6.624042 5.925603 6.534226 7.783636 32 H 9.357663 7.908107 6.211837 6.742128 7.710179 33 H 8.971866 7.387482 4.902771 5.370020 6.016336 34 H 7.062396 5.341757 2.532222 3.142892 3.813165 35 O 4.702123 2.422899 2.440256 2.831088 4.195361 36 H 5.657498 3.336094 2.730073 2.742139 4.094572 16 17 18 19 20 16 C 0.000000 17 C 1.386556 0.000000 18 C 2.395459 1.390140 0.000000 19 H 3.369327 2.132199 1.082125 0.000000 20 H 2.145342 1.081980 2.152321 2.459214 0.000000 21 Cl 1.757831 2.725260 4.016197 4.857406 2.863363 22 H 2.145187 3.389220 3.855275 4.937116 4.280976 23 H 3.364829 3.855247 3.381138 4.287345 4.937127 24 C 5.095630 4.618773 3.405737 3.498684 5.425353 25 C 4.851141 4.389885 3.424655 3.560460 5.097637 26 C 6.048497 5.624725 4.751841 4.800759 6.246078 27 C 7.226266 6.798632 5.782709 5.755204 7.460708 28 C 7.394043 6.951755 5.774221 5.721492 7.692936 29 C 6.454286 5.998328 4.743683 4.729098 6.794501 30 H 6.917370 6.470951 5.163521 5.126101 7.290494 31 H 8.424435 7.988474 6.776599 6.686621 8.734416 32 H 8.159079 7.748661 6.788472 6.737386 8.366386 33 H 6.217444 5.832282 5.168132 5.237250 6.347451 34 H 3.951573 3.495030 2.755145 3.030849 4.164455 35 O 5.014752 4.824860 3.693403 4.047346 5.779359 36 H 5.098327 5.112199 4.099973 4.598138 6.129591 21 22 23 24 25 21 Cl 0.000000 22 H 2.861535 0.000000 23 H 4.849361 2.448406 0.000000 24 C 6.796662 5.383783 3.443229 0.000000 25 C 6.403516 5.297845 3.847246 1.394839 0.000000 26 C 7.481725 6.394249 4.996565 2.422942 1.392973 27 C 8.735672 7.399476 5.681667 2.806913 2.413270 28 C 9.029843 7.459209 5.411466 2.424750 2.776037 29 C 8.161642 6.548363 4.378124 1.398891 2.400290 30 H 8.659499 6.920048 4.595332 2.146831 3.381364 31 H 10.075130 8.398788 6.250503 3.402363 3.859881 32 H 9.599769 8.302022 6.662593 3.890530 3.396474 33 H 7.472865 6.644559 5.596207 3.399447 2.145525 34 H 5.422359 4.633104 3.651498 2.152004 1.081757 35 O 6.724211 4.828469 2.521625 2.418147 3.627351 36 H 6.756151 4.574538 2.132009 2.461322 3.515463 26 27 28 29 30 26 C 0.000000 27 C 1.388902 0.000000 28 C 2.400889 1.391599 0.000000 29 C 2.772848 2.410628 1.388914 0.000000 30 H 3.855592 3.390582 2.144910 1.082752 0.000000 31 H 3.385743 2.150578 1.083873 2.143354 2.465050 32 H 2.149956 1.083618 2.152019 3.393500 4.286297 33 H 1.083754 2.148144 3.386103 3.856564 4.939312 34 H 2.139643 3.386062 3.857541 3.386962 4.283445 35 O 4.749747 4.975452 4.172461 2.835046 2.561324 36 H 4.514719 4.709588 3.976863 2.797694 2.669008 31 32 33 34 35 31 H 0.000000 32 H 2.481737 0.000000 33 H 4.285845 2.479692 0.000000 34 H 4.941394 4.279963 2.454007 0.000000 35 O 4.815331 6.022811 5.688635 3.970650 0.000000 36 H 4.614259 5.711974 5.423417 3.901934 0.964039 36 36 H 0.000000 Stoichiometry C19H15ClO Framework group C1[X(C19H15ClO)] Deg. of freedom 102 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 0.698450 0.003443 0.753985 2 6 0 1.362199 -1.269703 0.205014 3 6 0 1.217158 -2.460842 0.923773 4 6 0 1.769297 -3.643320 0.452170 5 6 0 2.468255 -3.660161 -0.752651 6 6 0 2.607728 -2.484943 -1.476981 7 6 0 2.059760 -1.295351 -0.998980 8 1 0 2.185847 -0.385961 -1.572699 9 1 0 3.150137 -2.484250 -2.415235 10 1 0 2.901420 -4.583282 -1.119613 11 1 0 1.653669 -4.556260 1.024835 12 1 0 0.674068 -2.452322 1.859245 13 6 0 -0.814060 -0.007617 0.446828 14 6 0 -1.722733 0.576048 1.328439 15 6 0 -3.085067 0.606450 1.053859 16 6 0 -3.550882 0.045178 -0.125070 17 6 0 -2.674659 -0.548263 -1.020948 18 6 0 -1.316093 -0.572257 -0.727328 19 1 0 -0.642701 -1.052091 -1.425395 20 1 0 -3.048148 -0.993755 -1.933485 21 17 0 -5.271433 0.080167 -0.483471 22 1 0 -3.776945 1.058916 1.751912 23 1 0 -1.382738 1.006991 2.261589 24 6 0 1.381654 1.274826 0.226343 25 6 0 0.792174 2.126464 -0.707897 26 6 0 1.469855 3.251429 -1.172196 27 6 0 2.744838 3.544550 -0.705776 28 6 0 3.337804 2.707594 0.234672 29 6 0 2.663950 1.582877 0.692947 30 1 0 3.133845 0.930288 1.417983 31 1 0 4.331190 2.927179 0.608501 32 1 0 3.271471 4.419952 -1.067101 33 1 0 0.993432 3.900577 -1.897559 34 1 0 -0.206972 1.926259 -1.070971 35 8 0 0.899831 -0.061795 2.183056 36 1 0 0.720366 0.810867 2.551326 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3652741 0.2078395 0.1556260 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 707 symmetry adapted cartesian basis functions of A symmetry. There are 665 symmetry adapted basis functions of A symmetry. 665 basis functions, 1019 primitive gaussians, 707 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1669.1332717900 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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. One-electron integrals computed using PRISM. NBasis= 665 RedAO= T EigKep= 1.12D-06 NBF= 665 NBsUse= 659 1.00D-06 EigRej= 9.94D-07 NBFU= 659 Initial guess from the checkpoint file: "/scratch/webmo-13362/672912/Gau-10999.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999995 0.001173 -0.002423 -0.001750 Ang= 0.37 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. SCF Done: E(RB3LYP) = -1268.72669467 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0036 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 0.000866802 -0.000871371 -0.000458342 2 6 0.002751309 -0.001219710 -0.000795327 3 6 -0.000347517 0.000223114 -0.000382100 4 6 -0.000208778 0.000098314 0.000750440 5 6 0.000604603 -0.000368131 0.000406240 6 6 -0.000724751 0.000281212 -0.000528985 7 6 -0.000753270 0.000414260 0.000274640 8 1 -0.000158899 -0.000177513 -0.000042900 9 1 0.000014868 -0.000009389 -0.000032066 10 1 0.000034389 0.000106938 -0.000081995 11 1 -0.000035803 -0.000010686 -0.000109503 12 1 -0.000132754 -0.000214355 0.000097246 13 6 -0.000614777 0.000676860 0.001461003 14 6 0.000309659 -0.000487223 -0.000479133 15 6 -0.000011777 -0.000309212 -0.000355930 16 6 0.000193004 0.000513240 0.000010967 17 6 0.000167368 0.000214657 -0.000076417 18 6 -0.000110132 -0.000501260 -0.000028378 19 1 -0.000050367 0.000185442 -0.000162781 20 1 -0.000020754 -0.000045748 0.000000958 21 17 -0.000020071 -0.000096682 0.000080791 22 1 -0.000044395 0.000023053 0.000038627 23 1 0.000020531 0.000308159 0.000063165 24 6 -0.000388198 0.001207331 0.000094759 25 6 0.000558956 -0.000376079 -0.000658373 26 6 -0.000573425 -0.000006159 -0.000221141 27 6 -0.000095201 0.000554635 -0.000537054 28 6 0.000202041 -0.000612584 0.000430142 29 6 -0.000710824 -0.000591908 0.000261246 30 1 -0.000045277 0.000107254 0.000161495 31 1 0.000065099 0.000061424 -0.000009465 32 1 0.000069630 0.000010693 -0.000024676 33 1 0.000038790 -0.000048934 0.000017832 34 1 -0.000181795 0.000173124 0.000671228 35 8 -0.000205304 0.001138561 -0.000150211 36 1 -0.000462980 -0.000351323 0.000313997 ------------------------------------------------------------------- Cartesian Forces: Max 0.002751309 RMS 0.000498529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002001723 RMS 0.000301792 Search for a local minimum. Step number 7 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -2.32D-04 DEPred=-2.11D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.11D-01 DXNew= 2.9837D+00 6.3352D-01 Trust test= 1.10D+00 RLast= 2.11D-01 DXMaxT set to 1.77D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00163 0.00396 0.00511 0.01313 0.01685 Eigenvalues --- 0.01818 0.02070 0.02475 0.02728 0.02803 Eigenvalues --- 0.02819 0.02820 0.02825 0.02826 0.02831 Eigenvalues --- 0.02844 0.02845 0.02847 0.02856 0.02859 Eigenvalues --- 0.02861 0.02862 0.02863 0.02864 0.02866 Eigenvalues --- 0.02867 0.02868 0.02872 0.02874 0.02874 Eigenvalues --- 0.02917 0.05973 0.07842 0.10770 0.15762 Eigenvalues --- 0.15946 0.15973 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16010 0.16017 0.16031 0.16064 0.17522 Eigenvalues --- 0.18278 0.21863 0.22000 0.22001 0.22015 Eigenvalues --- 0.22055 0.22601 0.23041 0.23485 0.23840 Eigenvalues --- 0.24117 0.25000 0.25381 0.25914 0.27038 Eigenvalues --- 0.30432 0.31530 0.32826 0.33240 0.33241 Eigenvalues --- 0.33244 0.33247 0.33251 0.33257 0.33266 Eigenvalues --- 0.33293 0.33371 0.33406 0.33463 0.33551 Eigenvalues --- 0.33674 0.33961 0.42885 0.50308 0.50315 Eigenvalues --- 0.50433 0.50452 0.50644 0.50667 0.54543 Eigenvalues --- 0.55837 0.55886 0.56356 0.56385 0.56526 Eigenvalues --- 0.56667 0.56751 0.56781 0.56903 0.57047 Eigenvalues --- 0.57184 0.60526 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-2.68611841D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.01038 -0.70336 -0.87747 0.57045 Iteration 1 RMS(Cart)= 0.04795998 RMS(Int)= 0.00070810 Iteration 2 RMS(Cart)= 0.00160139 RMS(Int)= 0.00004322 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00004321 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90479 -0.00043 0.00107 -0.00290 -0.00183 2.90297 R2 2.91665 0.00003 -0.00281 0.00341 0.00060 2.91725 R3 2.90403 0.00097 0.00338 0.00408 0.00747 2.91150 R4 2.73002 -0.00097 -0.00385 0.00029 -0.00355 2.72646 R5 2.64323 -0.00030 0.00209 -0.00277 -0.00069 2.64253 R6 2.62995 0.00084 0.00051 0.00207 0.00257 2.63252 R7 2.62224 0.00070 0.00172 0.00053 0.00225 2.62449 R8 2.04416 -0.00005 -0.00347 0.00273 -0.00074 2.04342 R9 2.63237 -0.00004 0.00043 -0.00096 -0.00052 2.63185 R10 2.04822 -0.00007 -0.00232 0.00193 -0.00040 2.04782 R11 2.62206 0.00063 0.00128 0.00046 0.00175 2.62380 R12 2.04793 -0.00008 -0.00227 0.00182 -0.00045 2.04748 R13 2.63472 -0.00031 -0.00028 -0.00113 -0.00141 2.63331 R14 2.04800 -0.00003 -0.00235 0.00215 -0.00020 2.04780 R15 2.04583 0.00005 -0.00139 0.00165 0.00026 2.04609 R16 2.63452 0.00070 0.00112 0.00110 0.00222 2.63674 R17 2.63852 -0.00019 0.00019 -0.00110 -0.00090 2.63762 R18 2.62684 0.00009 -0.00032 0.00021 -0.00011 2.62673 R19 2.04587 -0.00030 -0.00146 -0.00008 -0.00154 2.04433 R20 2.61976 0.00035 0.00118 -0.00028 0.00090 2.62066 R21 2.04466 -0.00006 -0.00221 0.00192 -0.00029 2.04437 R22 2.62021 0.00008 0.00122 -0.00116 0.00006 2.62027 R23 3.32182 -0.00011 -0.00062 -0.00029 -0.00091 3.32091 R24 2.62698 0.00039 0.00079 0.00021 0.00100 2.62798 R25 2.04465 -0.00004 -0.00228 0.00206 -0.00022 2.04442 R26 2.04492 -0.00009 -0.00302 0.00214 -0.00088 2.04404 R27 2.63586 -0.00005 0.00053 -0.00088 -0.00036 2.63550 R28 2.64352 0.00082 0.00267 0.00012 0.00278 2.64630 R29 2.63234 0.00050 0.00133 0.00031 0.00163 2.63397 R30 2.04422 -0.00006 -0.00080 0.00060 -0.00020 2.04403 R31 2.62464 -0.00011 0.00056 -0.00127 -0.00071 2.62394 R32 2.04800 -0.00006 -0.00232 0.00196 -0.00035 2.04764 R33 2.62974 0.00068 0.00210 0.00021 0.00232 2.63206 R34 2.04774 -0.00006 -0.00219 0.00191 -0.00028 2.04746 R35 2.62467 -0.00011 -0.00012 -0.00084 -0.00095 2.62372 R36 2.04822 -0.00009 -0.00248 0.00195 -0.00052 2.04770 R37 2.04610 -0.00004 -0.00166 0.00177 0.00011 2.04621 R38 1.82177 -0.00017 0.00028 -0.00117 -0.00090 1.82087 A1 1.92426 -0.00009 0.00184 -0.00285 -0.00106 1.92319 A2 1.95049 0.00004 0.00036 -0.00404 -0.00368 1.94681 A3 1.82935 -0.00008 0.00965 -0.00718 0.00248 1.83183 A4 1.95333 -0.00001 0.00300 -0.00111 0.00187 1.95520 A5 1.91043 0.00038 -0.00444 0.00965 0.00523 1.91566 A6 1.89129 -0.00024 -0.01043 0.00574 -0.00467 1.88661 A7 2.06807 0.00200 0.01381 0.00337 0.01724 2.08530 A8 2.14202 -0.00198 -0.01335 -0.00297 -0.01625 2.12577 A9 2.07240 -0.00002 -0.00126 0.00039 -0.00087 2.07153 A10 2.10572 -0.00016 0.00005 -0.00107 -0.00104 2.10468 A11 2.08259 0.00016 -0.00018 0.00131 0.00114 2.08373 A12 2.09485 -0.00001 0.00010 -0.00025 -0.00013 2.09472 A13 2.09891 0.00017 0.00050 0.00117 0.00166 2.10057 A14 2.08950 -0.00018 -0.00016 -0.00136 -0.00151 2.08799 A15 2.09477 0.00000 -0.00034 0.00019 -0.00015 2.09463 A16 2.08485 -0.00006 -0.00086 0.00017 -0.00070 2.08415 A17 2.09871 0.00006 0.00077 -0.00009 0.00067 2.09938 A18 2.09963 0.00000 0.00009 -0.00008 0.00001 2.09964 A19 2.09924 -0.00011 0.00044 -0.00127 -0.00083 2.09841 A20 2.09762 0.00007 0.00058 0.00006 0.00064 2.09826 A21 2.08630 0.00004 -0.00103 0.00121 0.00019 2.08649 A22 2.10519 0.00017 0.00116 0.00068 0.00181 2.10700 A23 2.09596 -0.00011 -0.00015 -0.00042 -0.00057 2.09539 A24 2.08202 -0.00006 -0.00102 -0.00027 -0.00128 2.08074 A25 2.10584 -0.00039 -0.01076 0.00545 -0.00530 2.10055 A26 2.12071 0.00056 0.00951 -0.00278 0.00674 2.12745 A27 2.05640 -0.00017 0.00104 -0.00252 -0.00147 2.05492 A28 2.12120 0.00012 0.00053 0.00085 0.00138 2.12258 A29 2.10252 0.00002 0.00034 -0.00004 0.00031 2.10283 A30 2.05933 -0.00013 -0.00082 -0.00083 -0.00165 2.05769 A31 2.08109 -0.00004 -0.00080 0.00057 -0.00023 2.08086 A32 2.10412 0.00002 -0.00047 0.00031 -0.00015 2.10397 A33 2.09797 0.00002 0.00128 -0.00090 0.00039 2.09835 A34 2.10645 -0.00011 -0.00016 -0.00104 -0.00119 2.10526 A35 2.08772 0.00007 -0.00026 0.00089 0.00063 2.08835 A36 2.08900 0.00004 0.00043 0.00014 0.00056 2.08956 A37 2.08117 0.00014 0.00122 0.00015 0.00137 2.08254 A38 2.09788 -0.00004 0.00038 -0.00044 -0.00006 2.09782 A39 2.10410 -0.00010 -0.00157 0.00027 -0.00130 2.10280 A40 2.12003 0.00007 -0.00179 0.00196 0.00017 2.12020 A41 2.09214 0.00010 0.00265 -0.00071 0.00194 2.09408 A42 2.07094 -0.00016 -0.00079 -0.00128 -0.00206 2.06888 A43 2.14983 0.00023 0.00187 0.00232 0.00416 2.15399 A44 2.06597 -0.00016 -0.00184 -0.00194 -0.00379 2.06217 A45 2.06729 -0.00007 0.00026 -0.00056 -0.00033 2.06696 A46 2.10684 0.00006 -0.00055 0.00079 0.00026 2.10710 A47 2.09687 -0.00010 -0.00181 0.00041 -0.00137 2.09550 A48 2.07938 0.00005 0.00236 -0.00120 0.00120 2.08058 A49 2.10030 0.00003 0.00004 -0.00019 -0.00015 2.10015 A50 2.08628 -0.00003 -0.00033 0.00037 0.00004 2.08632 A51 2.09659 0.00001 0.00029 -0.00017 0.00012 2.09671 A52 2.08423 0.00001 0.00084 -0.00045 0.00040 2.08463 A53 2.09977 -0.00004 -0.00089 0.00032 -0.00059 2.09919 A54 2.09917 0.00003 0.00006 0.00015 0.00020 2.09936 A55 2.09819 -0.00001 -0.00109 0.00072 -0.00034 2.09785 A56 2.09644 0.00001 0.00048 -0.00046 0.00001 2.09645 A57 2.08854 -0.00000 0.00062 -0.00026 0.00035 2.08888 A58 2.10947 -0.00001 0.00040 -0.00019 0.00021 2.10967 A59 2.08110 -0.00002 0.00028 -0.00009 0.00017 2.08127 A60 2.09261 0.00003 -0.00064 0.00028 -0.00037 2.09224 A61 1.88710 0.00027 0.00191 0.00003 0.00193 1.88903 D1 -1.36242 -0.00016 -0.02860 -0.01115 -0.03973 -1.40215 D2 1.73850 0.00000 -0.04816 0.01213 -0.03608 1.70242 D3 2.73662 -0.00011 -0.03409 -0.00462 -0.03868 2.69794 D4 -0.44565 0.00005 -0.05366 0.01866 -0.03503 -0.48068 D5 0.69188 0.00020 -0.02756 -0.00520 -0.03273 0.65916 D6 -2.49038 0.00036 -0.04713 0.01807 -0.02908 -2.51946 D7 2.56720 -0.00004 0.00333 -0.02981 -0.02647 2.54073 D8 -0.59832 -0.00005 -0.00598 -0.02210 -0.02808 -0.62640 D9 -1.53345 -0.00006 0.00733 -0.03802 -0.03070 -1.56415 D10 1.58421 -0.00007 -0.00198 -0.03031 -0.03231 1.55190 D11 0.56361 -0.00011 -0.00679 -0.02506 -0.03185 0.53177 D12 -2.60191 -0.00012 -0.01610 -0.01735 -0.03346 -2.63537 D13 1.89300 0.00024 0.07643 0.00534 0.08176 1.97476 D14 -1.23354 0.00009 0.03485 0.01976 0.05469 -1.17885 D15 -0.27494 0.00033 0.07165 0.01299 0.08454 -0.19040 D16 2.88170 0.00018 0.03007 0.02741 0.05747 2.93917 D17 -2.38316 0.00002 0.08218 -0.00218 0.07997 -2.30319 D18 0.77349 -0.00013 0.04060 0.01224 0.05290 0.82639 D19 2.87783 -0.00041 -0.02999 -0.02995 -0.05994 2.81789 D20 -1.34165 -0.00037 -0.02475 -0.03245 -0.05725 -1.39890 D21 0.79295 -0.00029 -0.03047 -0.02426 -0.05468 0.73827 D22 3.11339 -0.00004 -0.02196 0.01366 -0.00849 3.10490 D23 -0.03571 -0.00009 -0.02429 0.01285 -0.01158 -0.04729 D24 0.01081 -0.00015 -0.00306 -0.00858 -0.01164 -0.00082 D25 -3.13828 -0.00020 -0.00539 -0.00939 -0.01473 3.13018 D26 -3.10488 -0.00007 0.02198 -0.01527 0.00649 -3.09840 D27 0.04168 0.00001 0.02747 -0.01429 0.01300 0.05468 D28 -0.00406 0.00013 0.00235 0.00812 0.01051 0.00645 D29 -3.14068 0.00021 0.00784 0.00910 0.01702 -3.12366 D30 -0.00889 0.00003 0.00068 0.00254 0.00320 -0.00569 D31 3.13411 0.00003 -0.00019 0.00231 0.00213 3.13624 D32 3.14026 0.00008 0.00300 0.00335 0.00630 -3.13663 D33 0.00007 0.00008 0.00213 0.00312 0.00523 0.00530 D34 0.00004 0.00010 0.00244 0.00406 0.00652 0.00656 D35 3.13903 0.00005 -0.00078 0.00228 0.00152 3.14055 D36 3.14022 0.00010 0.00332 0.00429 0.00760 -3.13537 D37 -0.00397 0.00005 0.00010 0.00251 0.00259 -0.00138 D38 0.00669 -0.00011 -0.00314 -0.00452 -0.00764 -0.00095 D39 3.14036 -0.00009 -0.00282 -0.00409 -0.00693 3.13342 D40 -3.13231 -0.00006 0.00008 -0.00273 -0.00264 -3.13495 D41 0.00136 -0.00004 0.00040 -0.00231 -0.00193 -0.00057 D42 -0.00466 -0.00001 0.00074 -0.00164 -0.00095 -0.00561 D43 3.13200 -0.00009 -0.00472 -0.00262 -0.00741 3.12459 D44 -3.13838 -0.00003 0.00041 -0.00206 -0.00166 -3.14004 D45 -0.00172 -0.00011 -0.00504 -0.00304 -0.00811 -0.00983 D46 3.11276 0.00001 -0.00351 0.00386 0.00038 3.11313 D47 -0.04668 0.00005 0.00125 0.00219 0.00346 -0.04322 D48 -0.00577 0.00001 0.00538 -0.00357 0.00181 -0.00396 D49 3.11798 0.00005 0.01015 -0.00523 0.00489 3.12287 D50 -3.10942 -0.00002 0.00351 -0.00512 -0.00158 -3.11101 D51 0.04516 -0.00009 -0.00477 -0.00279 -0.00754 0.03761 D52 0.00889 -0.00003 -0.00569 0.00248 -0.00321 0.00568 D53 -3.11972 -0.00010 -0.01397 0.00481 -0.00917 -3.12888 D54 -0.00178 0.00002 -0.00181 0.00283 0.00103 -0.00075 D55 3.13583 0.00001 0.00032 0.00019 0.00052 3.13635 D56 -3.12595 -0.00001 -0.00645 0.00445 -0.00200 -3.12795 D57 0.01166 -0.00003 -0.00432 0.00181 -0.00251 0.00915 D58 0.00652 -0.00004 -0.00166 -0.00092 -0.00258 0.00393 D59 -3.14003 -0.00006 0.00109 -0.00382 -0.00273 3.14043 D60 -3.13111 -0.00002 -0.00378 0.00171 -0.00207 -3.13318 D61 0.00553 -0.00004 -0.00103 -0.00119 -0.00222 0.00331 D62 -0.00349 0.00002 0.00136 -0.00014 0.00122 -0.00226 D63 3.12958 0.00003 0.00481 -0.00208 0.00273 3.13232 D64 -3.14012 0.00004 -0.00139 0.00276 0.00137 -3.13875 D65 -0.00705 0.00005 0.00206 0.00082 0.00288 -0.00417 D66 -0.00440 0.00002 0.00241 -0.00069 0.00173 -0.00267 D67 3.12436 0.00009 0.01062 -0.00299 0.00764 3.13200 D68 -3.13744 0.00001 -0.00105 0.00126 0.00021 -3.13722 D69 -0.00868 0.00008 0.00715 -0.00103 0.00612 -0.00256 D70 -3.11805 -0.00035 -0.03225 -0.00104 -0.03351 3.13163 D71 0.03836 -0.00051 -0.04265 -0.00168 -0.04450 -0.00614 D72 0.00848 -0.00020 0.00904 -0.01548 -0.00640 0.00208 D73 -3.11830 -0.00036 -0.00135 -0.01613 -0.01739 -3.13569 D74 3.12366 0.00033 0.03182 -0.00014 0.03152 -3.12800 D75 -0.01383 0.00027 0.02702 -0.00138 0.02552 0.01169 D76 -0.00360 0.00018 -0.00776 0.01356 0.00579 0.00219 D77 -3.14109 0.00012 -0.01256 0.01233 -0.00022 -3.14131 D78 -0.00422 0.00004 -0.00686 0.00697 0.00007 -0.00416 D79 -3.14075 0.00003 -0.00711 0.00605 -0.00107 3.14136 D80 3.12270 0.00020 0.00337 0.00762 0.01094 3.13365 D81 -0.01383 0.00019 0.00313 0.00670 0.00980 -0.00402 D82 -0.00506 0.00015 0.00314 0.00383 0.00698 0.00192 D83 -3.14131 0.00002 -0.00121 0.00090 -0.00030 3.14157 D84 3.13144 0.00016 0.00338 0.00476 0.00812 3.13956 D85 -0.00482 0.00003 -0.00097 0.00183 0.00084 -0.00397 D86 0.00992 -0.00016 -0.00185 -0.00576 -0.00759 0.00233 D87 -3.13854 -0.00010 0.00348 -0.00595 -0.00250 -3.14103 D88 -3.13701 -0.00004 0.00250 -0.00283 -0.00031 -3.13732 D89 -0.00228 0.00003 0.00783 -0.00302 0.00478 0.00250 D90 -0.00560 0.00000 0.00426 -0.00305 0.00118 -0.00442 D91 3.13187 0.00006 0.00910 -0.00181 0.00722 3.13909 D92 -3.14036 -0.00007 -0.00103 -0.00286 -0.00389 3.13894 D93 -0.00289 -0.00001 0.00381 -0.00162 0.00215 -0.00074 Item Value Threshold Converged? Maximum Force 0.002002 0.000450 NO RMS Force 0.000302 0.000300 NO Maximum Displacement 0.221761 0.001800 NO RMS Displacement 0.048010 0.001200 NO Predicted change in Energy=-1.354308D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016409 0.057853 -0.140973 2 6 0 0.015869 -0.004164 1.393958 3 6 0 1.029371 -0.705365 2.054691 4 6 0 1.075907 -0.740002 3.442300 5 6 0 0.115351 -0.069598 4.195658 6 6 0 -0.894945 0.628024 3.547246 7 6 0 -0.945426 0.657199 2.154979 8 1 0 -1.749503 1.192990 1.666382 9 1 0 -1.653443 1.147982 4.120500 10 1 0 0.152157 -0.098155 5.278135 11 1 0 1.865374 -1.292298 3.938310 12 1 0 1.775281 -1.231639 1.475093 13 6 0 1.009886 1.133296 -0.630427 14 6 0 1.724531 0.946468 -1.814169 15 6 0 2.600545 1.911881 -2.296544 16 6 0 2.768183 3.090241 -1.584807 17 6 0 2.076091 3.306008 -0.402827 18 6 0 1.205563 2.327581 0.064955 19 1 0 0.679017 2.505252 0.992948 20 1 0 2.218588 4.224176 0.151329 21 17 0 3.874185 4.317718 -2.183416 22 1 0 3.149639 1.746936 -3.213962 23 1 0 1.619913 0.030124 -2.379574 24 6 0 -1.401811 0.284878 -0.698525 25 6 0 -1.789697 1.449905 -1.359807 26 6 0 -3.085850 1.591241 -1.852547 27 6 0 -4.011143 0.567921 -1.695517 28 6 0 -3.634108 -0.601189 -1.039022 29 6 0 -2.344302 -0.739259 -0.544026 30 1 0 -2.057448 -1.649473 -0.032455 31 1 0 -4.347200 -1.406947 -0.910829 32 1 0 -5.018451 0.678747 -2.078870 33 1 0 -3.366584 2.504819 -2.363115 34 1 0 -1.081431 2.255532 -1.498713 35 8 0 0.461518 -1.247017 -0.566197 36 1 0 0.207473 -1.366660 -1.487936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536183 0.000000 3 C 2.535652 1.398369 0.000000 4 C 3.820858 2.420918 1.388821 0.000000 5 C 4.339632 2.804229 2.413166 1.392716 0.000000 6 C 3.841695 2.421960 2.776443 2.401409 1.388456 7 C 2.560417 1.393069 2.401345 2.774014 2.412023 8 H 2.770110 2.150332 3.387724 3.856589 3.386597 9 H 4.704991 3.398246 3.860045 3.387298 2.148670 10 H 5.423053 3.887704 3.395409 2.153038 1.083479 11 H 4.677834 3.399072 2.142759 1.083659 2.150304 12 H 2.714423 2.146813 1.081333 2.144932 3.392224 13 C 1.543742 2.525870 3.254368 4.483381 5.053538 14 C 2.550864 3.757034 4.263787 5.558360 6.303957 15 C 3.842091 4.896078 5.315243 6.503179 7.228495 16 C 4.341923 5.101335 5.538596 6.542657 7.101822 17 C 3.855044 4.293039 4.819350 5.670587 6.032021 18 C 2.570634 2.935755 3.631647 4.564355 4.898749 19 H 2.777515 2.626355 3.399721 4.085158 4.147881 20 H 4.721576 4.926962 5.416402 6.064592 6.262324 21 Cl 6.099218 6.809028 7.161416 8.065951 8.606391 22 H 4.702488 5.841214 6.186115 7.402097 8.210308 23 H 2.753785 4.100449 4.533475 5.897733 6.745912 24 C 1.540698 2.543982 3.804132 4.933142 5.136191 25 C 2.585611 3.599668 4.924544 6.005632 6.066407 26 C 3.860670 4.765057 6.121760 7.126732 7.041793 27 C 4.347178 5.107736 6.410312 7.347510 7.220826 28 C 3.816687 4.426981 5.597316 6.502750 6.460875 29 C 2.524043 3.141107 4.258655 5.252487 5.381723 30 H 2.688423 3.006716 3.843952 4.766443 5.009391 31 H 4.666841 5.129934 6.180133 6.986032 6.912241 32 H 5.430540 6.153965 7.455081 8.344900 8.141599 33 H 4.729714 5.643720 7.010471 7.997964 7.859325 34 H 2.806867 3.831166 5.084198 6.167734 6.266129 35 O 1.442783 2.363365 2.735854 4.086880 4.917460 36 H 1.969785 3.193497 3.696354 5.045207 5.830446 6 7 8 9 10 6 C 0.000000 7 C 1.393487 0.000000 8 H 2.141753 1.082745 0.000000 9 H 1.083650 2.146026 2.456409 0.000000 10 H 2.149357 3.395490 4.281136 2.480558 0.000000 11 H 3.385252 3.857643 4.940208 4.286051 2.481174 12 H 3.857754 3.381154 4.282466 4.941348 4.287476 13 C 4.619159 3.436335 3.590699 5.446544 6.096169 14 C 5.975604 4.792336 4.923812 6.831663 7.339236 15 C 6.929402 5.827880 5.928280 7.736821 8.210396 16 C 6.768973 5.804876 5.880415 7.474870 8.006837 17 C 5.621541 4.763205 4.835456 6.247158 6.896606 18 C 4.407605 3.432948 3.547433 5.100276 5.845606 19 H 3.539177 2.721108 2.841347 4.130875 5.041640 20 H 5.844541 5.171936 5.218163 6.341129 7.016896 21 Cl 8.318589 7.446456 7.497382 8.963328 9.435474 22 H 7.957672 6.839781 6.937305 8.787643 9.192658 23 H 6.466003 5.247510 5.392123 7.363113 7.798159 24 C 4.289665 2.913656 2.557018 4.902169 6.187244 25 C 5.055219 3.700662 3.037342 5.490309 7.087282 26 C 5.906404 4.638330 3.785140 6.158372 8.011577 27 C 6.099251 4.922693 4.099767 6.302481 8.149144 28 C 5.481590 4.360527 3.753668 5.796835 7.382095 29 C 4.550671 3.345381 2.995542 5.079051 6.367172 30 H 4.399167 3.367818 3.325729 5.023546 5.957459 31 H 5.994465 5.023141 4.488844 6.252860 7.762760 32 H 6.975604 5.874987 4.997737 7.069345 9.025757 33 H 6.675607 5.448750 4.535713 6.842011 8.806004 34 H 5.305211 3.990317 3.404870 5.755816 7.279234 35 O 4.719765 3.606983 3.978272 5.672231 5.964211 36 H 5.526947 4.323888 4.509022 6.421914 6.884177 11 12 13 14 15 11 H 0.000000 12 H 2.465611 0.000000 13 C 5.242969 3.257600 0.000000 14 C 6.174377 3.945374 1.395303 0.000000 15 C 7.048450 4.978758 2.431530 1.390003 0.000000 16 C 7.108203 5.387717 2.798586 2.395325 1.386796 17 C 6.327266 4.920093 2.430899 2.771807 2.409316 18 C 5.342450 3.870545 1.395766 2.389123 2.774068 19 H 4.950151 3.924107 2.151066 3.376806 3.855531 20 H 6.700559 5.631589 3.409640 3.853654 3.388905 21 Cl 8.543017 6.970326 4.555933 4.015306 2.724519 22 H 7.876629 5.722587 3.410242 2.151999 1.081835 23 H 6.459467 4.058897 2.156070 1.081810 2.123569 24 C 5.887463 4.137432 2.557486 3.384727 4.606480 25 C 6.996376 5.285490 2.910310 3.579064 4.512774 26 C 8.146376 6.532414 4.298644 4.853552 5.712708 27 C 8.350682 6.839144 5.163798 5.749378 6.773617 28 C 7.449549 5.998310 4.974140 5.631261 6.838697 29 C 6.174023 4.614135 3.842461 4.583704 5.878042 30 H 5.593129 4.139698 4.184485 4.921055 6.285399 31 H 7.881839 6.573289 5.935473 6.574231 7.823426 32 H 9.352996 7.901583 6.216547 6.753484 7.721211 33 H 9.027704 7.425074 4.902731 5.352500 5.996885 34 H 7.129655 5.400434 2.527240 3.112329 3.783065 35 O 4.718416 2.427566 2.443506 2.822058 4.189054 36 H 5.674356 3.354966 2.762059 2.785400 4.138777 16 17 18 19 20 16 C 0.000000 17 C 1.386588 0.000000 18 C 2.396903 1.390668 0.000000 19 H 3.369221 2.131012 1.081661 0.000000 20 H 2.145235 1.081863 2.151918 2.456279 0.000000 21 Cl 1.757348 2.725289 4.017133 4.856277 2.863701 22 H 2.145722 3.389055 3.855888 4.937318 4.281210 23 H 3.363703 3.853187 3.380195 4.287826 4.934973 24 C 5.103372 4.616326 3.399108 3.481520 5.417344 25 C 4.849289 4.393774 3.431013 3.569841 5.103574 26 C 6.048833 5.629186 4.757649 4.806919 6.251794 27 C 7.234198 6.798719 5.780111 5.742708 7.455776 28 C 7.410389 6.948186 5.763581 5.690511 7.678224 29 C 6.471924 5.993663 4.730529 4.693570 6.777844 30 H 6.939842 6.463753 5.145259 5.079511 7.267601 31 H 8.444384 7.983024 6.762546 6.647746 8.714775 32 H 8.166460 7.748815 6.786235 6.725572 8.361734 33 H 6.211590 5.840149 5.179909 5.256429 6.361821 34 H 3.940010 3.503485 2.771387 3.061031 4.181904 35 O 5.016979 4.833588 3.705362 4.069123 5.791036 36 H 5.141069 5.148109 4.129779 4.622644 6.163540 21 22 23 24 25 21 Cl 0.000000 22 H 2.862851 0.000000 23 H 4.848060 2.446162 0.000000 24 C 6.804765 5.401919 3.467224 0.000000 25 C 6.401738 5.284237 3.831599 1.394646 0.000000 26 C 7.482328 6.384279 4.985885 2.423704 1.393836 27 C 8.745137 7.414348 5.697891 2.807619 2.413590 28 C 9.048742 7.500884 5.458972 2.425737 2.777001 29 C 8.181088 6.594931 4.435785 1.400363 2.401151 30 H 8.684369 6.983647 4.674719 2.148306 3.382262 31 H 10.098635 8.453046 6.311008 3.403331 3.860570 32 H 9.608955 8.315477 6.676752 3.891089 3.396555 33 H 7.466433 6.615095 5.566825 3.399902 2.146169 34 H 5.411059 4.593768 3.609103 2.150912 1.081652 35 O 6.725174 4.816680 2.502260 2.415823 3.601551 36 H 6.800046 4.618440 2.177386 2.437322 3.455161 26 27 28 29 30 26 C 0.000000 27 C 1.388528 0.000000 28 C 2.401907 1.392824 0.000000 29 C 2.773689 2.411019 1.388411 0.000000 30 H 3.856497 3.391097 2.144279 1.082810 0.000000 31 H 3.386291 2.151458 1.083596 2.142884 2.464412 32 H 2.149143 1.083471 2.153120 3.393753 4.286719 33 H 1.083566 2.147723 3.387045 3.857225 4.940035 34 H 2.141069 3.386735 3.858539 3.387484 4.283875 35 O 4.721675 4.957223 4.173105 2.851479 2.606154 36 H 4.441631 4.645688 3.942741 2.792159 2.707078 31 32 33 34 35 31 H 0.000000 32 H 2.482945 0.000000 33 H 4.286333 2.478709 0.000000 34 H 4.942126 4.280532 2.455862 0.000000 35 O 4.823704 6.002233 5.653277 3.939305 0.000000 36 H 4.591266 5.642975 5.341176 3.844693 0.963564 36 36 H 0.000000 Stoichiometry C19H15ClO Framework group C1[X(C19H15ClO)] Deg. of freedom 102 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 0.695591 0.002939 0.751707 2 6 0 1.363946 -1.271686 0.214593 3 6 0 1.273599 -2.458032 0.949342 4 6 0 1.831766 -3.633772 0.464667 5 6 0 2.484456 -3.648126 -0.765555 6 6 0 2.579483 -2.474140 -1.500769 7 6 0 2.025233 -1.293012 -1.011330 8 1 0 2.122723 -0.383598 -1.590812 9 1 0 3.091030 -2.468705 -2.456062 10 1 0 2.920346 -4.565780 -1.142171 11 1 0 1.756970 -4.543167 1.049237 12 1 0 0.772067 -2.452017 1.907314 13 6 0 -0.816090 -0.015911 0.439288 14 6 0 -1.727956 0.545776 1.333647 15 6 0 -3.091156 0.573094 1.063375 16 6 0 -3.556920 0.029740 -0.124495 17 6 0 -2.677953 -0.539570 -1.033301 18 6 0 -1.317768 -0.559374 -0.744405 19 1 0 -0.644475 -1.014672 -1.458107 20 1 0 -3.049749 -0.969148 -1.953984 21 17 0 -5.278364 0.056634 -0.476884 22 1 0 -3.783478 1.008696 1.771406 23 1 0 -1.389550 0.963960 2.272219 24 6 0 1.381495 1.272233 0.211171 25 6 0 0.762457 2.167798 -0.660491 26 6 0 1.432044 3.306260 -1.105841 27 6 0 2.728186 3.568104 -0.682209 28 6 0 3.355403 2.682006 0.190366 29 6 0 2.689633 1.545561 0.629601 30 1 0 3.183043 0.859001 1.306107 31 1 0 4.366518 2.875884 0.528357 32 1 0 3.247850 4.453323 -1.028974 33 1 0 0.932745 3.989007 -1.783095 34 1 0 -0.249479 1.985415 -0.996189 35 8 0 0.899231 -0.043091 2.179304 36 1 0 0.769075 0.844431 2.531185 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3654315 0.2074616 0.1552451 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 707 symmetry adapted cartesian basis functions of A symmetry. There are 665 symmetry adapted basis functions of A symmetry. 665 basis functions, 1019 primitive gaussians, 707 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1668.4315409702 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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. One-electron integrals computed using PRISM. NBasis= 665 RedAO= T EigKep= 1.00D-06 NBF= 665 NBsUse= 660 1.00D-06 EigRej= 9.14D-07 NBFU= 660 Initial guess from the checkpoint file: "/scratch/webmo-13362/672912/Gau-10999.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999994 -0.002149 -0.001821 -0.002186 Ang= -0.41 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. SCF Done: E(RB3LYP) = -1268.72687110 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0036 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 -0.000850340 -0.000210642 0.000708995 2 6 0.000482413 -0.000014279 0.000230468 3 6 -0.000585445 0.000643148 -0.000807960 4 6 -0.000235875 0.000151901 0.000258364 5 6 0.000164209 -0.000384002 -0.000143249 6 6 -0.000108189 0.000135068 -0.000264320 7 6 -0.000331746 0.000257488 0.000962492 8 1 0.000219093 0.000099564 0.000023479 9 1 -0.000023211 -0.000014857 0.000081383 10 1 0.000077433 0.000046705 0.000054093 11 1 0.000065274 -0.000072229 -0.000023820 12 1 0.000255549 -0.000059705 -0.000144496 13 6 0.000066799 -0.000513036 -0.000602684 14 6 0.000242838 -0.000070237 -0.000195359 15 6 -0.000017462 0.000175512 0.000175882 16 6 -0.000009835 -0.000078926 0.000061629 17 6 -0.000055452 0.000059139 -0.000023474 18 6 -0.000259187 -0.000233936 -0.000087576 19 1 -0.000036509 -0.000041027 0.000339626 20 1 0.000009057 0.000032548 0.000031209 21 17 0.000025630 0.000035701 0.000019312 22 1 0.000019956 0.000021294 -0.000051875 23 1 -0.000125339 -0.000311737 0.000324396 24 6 0.000473231 0.000109740 -0.000766081 25 6 0.000551162 -0.000369569 0.000288493 26 6 -0.000261822 -0.000240586 0.000081144 27 6 0.000043181 0.000359920 0.000186956 28 6 0.000291813 -0.000020846 -0.000059940 29 6 -0.000117473 -0.000190815 -0.000265915 30 1 -0.000038727 0.000072107 0.000163026 31 1 -0.000091005 -0.000012758 0.000097438 32 1 -0.000001491 -0.000099642 -0.000128514 33 1 0.000043041 0.000034553 -0.000054983 34 1 -0.000045681 0.000079612 0.000009501 35 8 0.000588696 0.000853267 -0.000372831 36 1 -0.000424587 -0.000228440 -0.000104807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000962492 RMS 0.000294653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001565227 RMS 0.000263906 Search for a local minimum. Step number 8 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -1.76D-04 DEPred=-1.35D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 2.47D-01 DXNew= 2.9837D+00 7.3961D-01 Trust test= 1.30D+00 RLast= 2.47D-01 DXMaxT set to 1.77D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00131 0.00367 0.00511 0.01148 0.01638 Eigenvalues --- 0.01821 0.02071 0.02464 0.02776 0.02806 Eigenvalues --- 0.02819 0.02821 0.02826 0.02830 0.02831 Eigenvalues --- 0.02844 0.02845 0.02848 0.02857 0.02859 Eigenvalues --- 0.02861 0.02862 0.02863 0.02865 0.02866 Eigenvalues --- 0.02867 0.02870 0.02871 0.02874 0.02880 Eigenvalues --- 0.03020 0.06058 0.07810 0.11019 0.15780 Eigenvalues --- 0.15935 0.15952 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16011 0.16024 0.16062 0.16104 0.17523 Eigenvalues --- 0.18050 0.21984 0.22001 0.22002 0.22024 Eigenvalues --- 0.22057 0.22960 0.23464 0.23604 0.24102 Eigenvalues --- 0.24995 0.25374 0.25631 0.26746 0.28217 Eigenvalues --- 0.30447 0.32583 0.32849 0.33239 0.33242 Eigenvalues --- 0.33244 0.33247 0.33251 0.33258 0.33266 Eigenvalues --- 0.33285 0.33383 0.33430 0.33468 0.33557 Eigenvalues --- 0.33880 0.35132 0.42744 0.50305 0.50322 Eigenvalues --- 0.50442 0.50574 0.50644 0.50944 0.54642 Eigenvalues --- 0.55761 0.55913 0.56332 0.56384 0.56518 Eigenvalues --- 0.56750 0.56775 0.56807 0.56903 0.57145 Eigenvalues --- 0.57343 0.60601 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-1.01201757D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.37562 -0.04209 -0.35544 0.00927 0.01264 Iteration 1 RMS(Cart)= 0.03410748 RMS(Int)= 0.00027142 Iteration 2 RMS(Cart)= 0.00045499 RMS(Int)= 0.00002468 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00002468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90297 0.00020 -0.00093 0.00069 -0.00024 2.90272 R2 2.91725 -0.00073 0.00046 -0.00139 -0.00093 2.91632 R3 2.91150 -0.00066 0.00302 -0.00464 -0.00162 2.90988 R4 2.72646 -0.00037 -0.00168 0.00107 -0.00060 2.72586 R5 2.64253 -0.00091 -0.00016 -0.00109 -0.00125 2.64128 R6 2.63252 0.00073 0.00077 0.00044 0.00120 2.63372 R7 2.62449 0.00008 0.00093 -0.00050 0.00043 2.62493 R8 2.04342 0.00028 -0.00082 0.00104 0.00022 2.04364 R9 2.63185 -0.00027 -0.00042 -0.00009 -0.00051 2.63134 R10 2.04782 0.00007 -0.00039 0.00045 0.00006 2.04788 R11 2.62380 0.00018 0.00062 -0.00013 0.00049 2.62429 R12 2.04748 0.00006 -0.00041 0.00041 0.00000 2.04748 R13 2.63331 -0.00011 -0.00092 0.00045 -0.00046 2.63285 R14 2.04780 0.00005 -0.00031 0.00035 0.00004 2.04784 R15 2.04609 -0.00012 0.00015 -0.00014 0.00002 2.04611 R16 2.63674 -0.00020 0.00087 -0.00074 0.00013 2.63687 R17 2.63762 -0.00019 -0.00056 0.00013 -0.00044 2.63718 R18 2.62673 0.00014 -0.00036 0.00043 0.00007 2.62680 R19 2.04433 0.00011 -0.00080 0.00068 -0.00011 2.04421 R20 2.62066 0.00012 0.00022 -0.00003 0.00019 2.62086 R21 2.04437 0.00005 -0.00031 0.00034 0.00003 2.04440 R22 2.62027 0.00002 -0.00010 0.00003 -0.00007 2.62020 R23 3.32091 0.00003 -0.00055 0.00054 -0.00001 3.32090 R24 2.62798 -0.00006 0.00028 -0.00023 0.00005 2.62803 R25 2.04442 0.00004 -0.00030 0.00032 0.00002 2.04445 R26 2.04404 0.00030 -0.00084 0.00109 0.00024 2.04429 R27 2.63550 -0.00052 -0.00031 -0.00053 -0.00083 2.63467 R28 2.64630 0.00005 0.00117 -0.00074 0.00045 2.64676 R29 2.63397 0.00012 0.00067 -0.00016 0.00051 2.63448 R30 2.04403 0.00003 -0.00016 0.00014 -0.00002 2.04400 R31 2.62394 -0.00019 -0.00050 0.00004 -0.00048 2.62346 R32 2.04764 0.00004 -0.00037 0.00036 -0.00001 2.04763 R33 2.63206 0.00005 0.00109 -0.00049 0.00058 2.63264 R34 2.04746 0.00004 -0.00032 0.00032 -0.00000 2.04746 R35 2.62372 -0.00018 -0.00082 0.00012 -0.00070 2.62302 R36 2.04770 0.00008 -0.00046 0.00051 0.00004 2.04774 R37 2.04621 0.00001 0.00007 0.00014 0.00021 2.04642 R38 1.82087 0.00024 -0.00058 0.00054 -0.00004 1.82083 A1 1.92319 -0.00059 0.00060 -0.00198 -0.00139 1.92181 A2 1.94681 0.00087 -0.00296 0.00579 0.00283 1.94963 A3 1.83183 0.00020 0.00238 0.00021 0.00257 1.83440 A4 1.95520 -0.00003 0.00239 -0.00035 0.00205 1.95725 A5 1.91566 -0.00015 0.00210 -0.00426 -0.00216 1.91350 A6 1.88661 -0.00029 -0.00452 0.00049 -0.00404 1.88257 A7 2.08530 -0.00155 0.00996 -0.00992 0.00005 2.08535 A8 2.12577 0.00157 -0.00959 0.00942 -0.00016 2.12561 A9 2.07153 -0.00001 -0.00049 0.00044 -0.00006 2.07147 A10 2.10468 0.00015 -0.00052 0.00040 -0.00013 2.10455 A11 2.08373 -0.00006 0.00044 -0.00044 0.00001 2.08374 A12 2.09472 -0.00008 0.00007 0.00004 0.00012 2.09484 A13 2.10057 0.00005 0.00080 -0.00040 0.00039 2.10096 A14 2.08799 -0.00009 -0.00060 0.00008 -0.00051 2.08747 A15 2.09463 0.00004 -0.00020 0.00032 0.00012 2.09475 A16 2.08415 0.00000 -0.00040 0.00033 -0.00008 2.08407 A17 2.09938 -0.00004 0.00039 -0.00043 -0.00005 2.09933 A18 2.09964 0.00003 0.00000 0.00013 0.00013 2.09977 A19 2.09841 -0.00009 -0.00031 0.00000 -0.00031 2.09810 A20 2.09826 -0.00002 0.00037 -0.00042 -0.00005 2.09822 A21 2.08649 0.00011 -0.00006 0.00042 0.00036 2.08684 A22 2.10700 -0.00010 0.00095 -0.00074 0.00019 2.10719 A23 2.09539 0.00001 -0.00032 -0.00005 -0.00037 2.09503 A24 2.08074 0.00008 -0.00066 0.00082 0.00016 2.08090 A25 2.10055 0.00046 -0.00404 0.00362 -0.00043 2.10012 A26 2.12745 -0.00084 0.00473 -0.00484 -0.00012 2.12733 A27 2.05492 0.00039 -0.00073 0.00133 0.00060 2.05552 A28 2.12258 -0.00029 0.00083 -0.00132 -0.00049 2.12209 A29 2.10283 -0.00027 0.00015 -0.00171 -0.00157 2.10127 A30 2.05769 0.00056 -0.00095 0.00299 0.00203 2.05972 A31 2.08086 0.00001 -0.00021 0.00027 0.00006 2.08091 A32 2.10397 0.00002 -0.00014 0.00015 0.00001 2.10398 A33 2.09835 -0.00003 0.00036 -0.00042 -0.00006 2.09829 A34 2.10526 0.00008 -0.00060 0.00066 0.00006 2.10532 A35 2.08835 0.00001 0.00025 -0.00016 0.00008 2.08844 A36 2.08956 -0.00009 0.00036 -0.00050 -0.00015 2.08942 A37 2.08254 -0.00009 0.00080 -0.00077 0.00003 2.08257 A38 2.09782 0.00005 -0.00000 0.00012 0.00012 2.09793 A39 2.10280 0.00004 -0.00078 0.00064 -0.00015 2.10266 A40 2.12020 -0.00008 -0.00007 -0.00019 -0.00026 2.11994 A41 2.09408 0.00002 0.00122 -0.00067 0.00054 2.09462 A42 2.06888 0.00007 -0.00111 0.00084 -0.00028 2.06860 A43 2.15399 -0.00032 0.00298 -0.00209 0.00071 2.15471 A44 2.06217 0.00016 -0.00291 0.00147 -0.00161 2.06056 A45 2.06696 0.00017 0.00014 0.00073 0.00079 2.06775 A46 2.10710 -0.00008 -0.00014 -0.00046 -0.00056 2.10653 A47 2.09550 0.00011 -0.00076 0.00099 0.00019 2.09570 A48 2.08058 -0.00003 0.00095 -0.00054 0.00038 2.08095 A49 2.10015 0.00004 -0.00014 0.00017 0.00003 2.10018 A50 2.08632 -0.00007 0.00007 -0.00024 -0.00018 2.08614 A51 2.09671 0.00002 0.00008 0.00008 0.00015 2.09686 A52 2.08463 -0.00003 0.00046 -0.00016 0.00027 2.08491 A53 2.09919 0.00007 -0.00044 0.00048 0.00005 2.09923 A54 2.09936 -0.00003 -0.00001 -0.00031 -0.00032 2.09905 A55 2.09785 -0.00001 -0.00038 0.00019 -0.00019 2.09766 A56 2.09645 -0.00001 0.00008 -0.00012 -0.00004 2.09641 A57 2.08888 0.00001 0.00031 -0.00007 0.00023 2.08912 A58 2.10967 -0.00008 0.00007 -0.00045 -0.00034 2.10934 A59 2.08127 0.00003 0.00016 -0.00003 0.00010 2.08137 A60 2.09224 0.00005 -0.00022 0.00049 0.00024 2.09248 A61 1.88903 0.00006 0.00054 -0.00061 -0.00007 1.88896 D1 -1.40215 0.00015 -0.03132 0.00538 -0.02594 -1.42808 D2 1.70242 0.00010 -0.03437 0.00337 -0.03101 1.67141 D3 2.69794 -0.00000 -0.03272 0.00309 -0.02963 2.66831 D4 -0.48068 -0.00006 -0.03577 0.00108 -0.03470 -0.51538 D5 0.65916 -0.00021 -0.02725 -0.00050 -0.02774 0.63142 D6 -2.51946 -0.00026 -0.03030 -0.00251 -0.03281 -2.55227 D7 2.54073 -0.00047 -0.01091 -0.02249 -0.03340 2.50733 D8 -0.62640 -0.00036 -0.01342 -0.01714 -0.03056 -0.65696 D9 -1.56415 0.00020 -0.01257 -0.01669 -0.02926 -1.59341 D10 1.55190 0.00030 -0.01508 -0.01134 -0.02642 1.52548 D11 0.53177 -0.00028 -0.01530 -0.01918 -0.03447 0.49729 D12 -2.63537 -0.00018 -0.01781 -0.01383 -0.03164 -2.66700 D13 1.97476 -0.00021 0.03930 -0.00195 0.03733 2.01209 D14 -1.17885 -0.00019 0.02017 0.00904 0.02921 -1.14964 D15 -0.19040 -0.00006 0.03894 -0.00347 0.03547 -0.15494 D16 2.93917 -0.00004 0.01982 0.00753 0.02735 2.96652 D17 -2.30319 0.00034 0.03784 0.00173 0.03958 -2.26361 D18 0.82639 0.00035 0.01871 0.01273 0.03146 0.85785 D19 2.81789 0.00030 -0.03424 0.00544 -0.02880 2.78909 D20 -1.39890 -0.00036 -0.03121 0.00112 -0.03009 -1.42899 D21 0.73827 -0.00067 -0.02983 -0.00162 -0.03144 0.70683 D22 3.10490 0.00011 -0.00861 0.00470 -0.00395 3.10094 D23 -0.04729 0.00007 -0.01006 0.00497 -0.00512 -0.05241 D24 -0.00082 0.00013 -0.00549 0.00644 0.00096 0.00014 D25 3.13018 0.00009 -0.00694 0.00672 -0.00021 3.12997 D26 -3.09840 -0.00003 0.00786 -0.00344 0.00437 -3.09403 D27 0.05468 -0.00007 0.01161 -0.00608 0.00549 0.06017 D28 0.00645 -0.00012 0.00498 -0.00565 -0.00066 0.00579 D29 -3.12366 -0.00016 0.00873 -0.00829 0.00046 -3.12320 D30 -0.00569 -0.00004 0.00143 -0.00208 -0.00066 -0.00635 D31 3.13624 -0.00004 0.00091 -0.00162 -0.00071 3.13553 D32 -3.13663 -0.00001 0.00289 -0.00236 0.00052 -3.13611 D33 0.00530 -0.00001 0.00237 -0.00190 0.00047 0.00577 D34 0.00656 -0.00006 0.00319 -0.00317 0.00003 0.00659 D35 3.14055 0.00004 0.00031 0.00065 0.00097 3.14152 D36 -3.13537 -0.00006 0.00372 -0.00363 0.00008 -3.13529 D37 -0.00138 0.00004 0.00084 0.00018 0.00102 -0.00036 D38 -0.00095 0.00007 -0.00369 0.00396 0.00027 -0.00068 D39 3.13342 0.00007 -0.00347 0.00343 -0.00005 3.13337 D40 -3.13495 -0.00003 -0.00081 0.00015 -0.00066 -3.13561 D41 -0.00057 -0.00003 -0.00059 -0.00039 -0.00099 -0.00156 D42 -0.00561 0.00002 -0.00043 0.00049 0.00005 -0.00557 D43 3.12459 0.00006 -0.00415 0.00310 -0.00106 3.12353 D44 -3.14004 0.00002 -0.00065 0.00102 0.00037 -3.13967 D45 -0.00983 0.00006 -0.00437 0.00364 -0.00074 -0.01057 D46 3.11313 0.00003 -0.00049 0.00212 0.00164 3.11477 D47 -0.04322 -0.00005 0.00149 -0.00147 0.00004 -0.04318 D48 -0.00396 -0.00005 0.00185 -0.00292 -0.00107 -0.00504 D49 3.12287 -0.00013 0.00384 -0.00651 -0.00267 3.12020 D50 -3.11101 -0.00004 -0.00003 -0.00165 -0.00166 -3.11267 D51 0.03761 0.00002 -0.00399 0.00213 -0.00185 0.03576 D52 0.00568 0.00007 -0.00251 0.00360 0.00109 0.00678 D53 -3.12888 0.00012 -0.00647 0.00738 0.00090 -3.12798 D54 -0.00075 0.00001 0.00003 0.00055 0.00058 -0.00017 D55 3.13635 -0.00001 0.00021 -0.00022 -0.00001 3.13634 D56 -3.12795 0.00010 -0.00192 0.00408 0.00218 -3.12577 D57 0.00915 0.00008 -0.00173 0.00331 0.00158 0.01073 D58 0.00393 0.00001 -0.00135 0.00126 -0.00008 0.00385 D59 3.14043 -0.00002 -0.00070 0.00011 -0.00060 3.13983 D60 -3.13318 0.00003 -0.00153 0.00203 0.00051 -3.13267 D61 0.00331 0.00000 -0.00089 0.00088 -0.00001 0.00331 D62 -0.00226 0.00000 0.00071 -0.00060 0.00010 -0.00216 D63 3.13232 -0.00005 0.00205 -0.00259 -0.00054 3.13178 D64 -3.13875 0.00003 0.00007 0.00055 0.00062 -3.13813 D65 -0.00417 -0.00001 0.00141 -0.00144 -0.00002 -0.00420 D66 -0.00267 -0.00004 0.00127 -0.00189 -0.00062 -0.00329 D67 3.13200 -0.00010 0.00519 -0.00563 -0.00043 3.13156 D68 -3.13722 0.00001 -0.00009 0.00010 0.00002 -3.13721 D69 -0.00256 -0.00005 0.00384 -0.00363 0.00021 -0.00235 D70 3.13163 0.00002 -0.01940 0.01199 -0.00750 3.12413 D71 -0.00614 0.00000 -0.02545 0.01571 -0.00981 -0.01595 D72 0.00208 -0.00000 -0.00030 0.00096 0.00067 0.00275 D73 -3.13569 -0.00002 -0.00635 0.00468 -0.00164 -3.13733 D74 -3.12800 -0.00003 0.01861 -0.01176 0.00676 -3.12123 D75 0.01169 0.00008 0.01448 -0.00697 0.00744 0.01913 D76 0.00219 -0.00002 0.00039 -0.00134 -0.00094 0.00124 D77 -3.14131 0.00010 -0.00374 0.00344 -0.00027 -3.14158 D78 -0.00416 0.00002 -0.00127 0.00115 -0.00013 -0.00429 D79 3.14136 0.00003 -0.00199 0.00175 -0.00024 3.14113 D80 3.13365 0.00003 0.00471 -0.00253 0.00216 3.13580 D81 -0.00402 0.00005 0.00399 -0.00193 0.00205 -0.00197 D82 0.00192 -0.00002 0.00273 -0.00289 -0.00015 0.00177 D83 3.14157 0.00005 -0.00072 0.00111 0.00040 -3.14122 D84 3.13956 -0.00004 0.00345 -0.00349 -0.00004 3.13952 D85 -0.00397 0.00003 -0.00000 0.00051 0.00050 -0.00347 D86 0.00233 0.00000 -0.00264 0.00251 -0.00012 0.00220 D87 -3.14103 -0.00005 0.00031 -0.00073 -0.00043 -3.14146 D88 -3.13732 -0.00007 0.00081 -0.00149 -0.00067 -3.13799 D89 0.00250 -0.00012 0.00376 -0.00473 -0.00098 0.00153 D90 -0.00442 0.00002 0.00108 -0.00038 0.00068 -0.00374 D91 3.13909 -0.00010 0.00524 -0.00520 0.00000 3.13909 D92 3.13894 0.00007 -0.00185 0.00284 0.00099 3.13992 D93 -0.00074 -0.00005 0.00231 -0.00198 0.00031 -0.00043 Item Value Threshold Converged? Maximum Force 0.001565 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.119877 0.001800 NO RMS Displacement 0.034163 0.001200 NO Predicted change in Energy=-4.957385D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012436 0.064310 -0.143856 2 6 0 0.017459 -0.007679 1.390503 3 6 0 1.015207 -0.738551 2.041587 4 6 0 1.069898 -0.779464 3.428958 5 6 0 0.134004 -0.085315 4.191303 6 6 0 -0.860861 0.643000 3.552299 7 6 0 -0.919875 0.678277 2.160755 8 1 0 -1.712287 1.237348 1.679218 9 1 0 -1.600498 1.181883 4.132712 10 1 0 0.178043 -0.118335 5.273385 11 1 0 1.846946 -1.355735 3.917318 12 1 0 1.741899 -1.283931 1.455063 13 6 0 1.004054 1.143291 -0.627706 14 6 0 1.744794 0.947343 -1.793884 15 6 0 2.621751 1.914772 -2.270586 16 6 0 2.764091 3.103631 -1.570698 17 6 0 2.045954 3.327972 -0.406022 18 6 0 1.174879 2.347514 0.056532 19 1 0 0.628176 2.532225 0.971555 20 1 0 2.169069 4.254140 0.139420 21 17 0 3.871619 4.333403 -2.161709 22 1 0 3.191464 1.743201 -3.174131 23 1 0 1.660190 0.021504 -2.346920 24 6 0 -1.406228 0.289163 -0.698788 25 6 0 -1.787896 1.438046 -1.390318 26 6 0 -3.083837 1.572632 -1.886252 27 6 0 -4.013861 0.558536 -1.701952 28 6 0 -3.642433 -0.595120 -1.014976 29 6 0 -2.353355 -0.726567 -0.517320 30 1 0 -2.070472 -1.624425 0.017978 31 1 0 -4.359752 -1.393383 -0.865111 32 1 0 -5.020704 0.663911 -2.088053 33 1 0 -3.360234 2.473857 -2.420576 34 1 0 -1.076105 2.236915 -1.548772 35 8 0 0.458301 -1.235476 -0.582563 36 1 0 0.177672 -1.357886 -1.496169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536055 0.000000 3 C 2.535014 1.397707 0.000000 4 C 3.820364 2.420450 1.389051 0.000000 5 C 4.339444 2.804298 2.413403 1.392448 0.000000 6 C 3.841757 2.422435 2.776790 2.401343 1.388713 7 C 2.560741 1.393706 2.401280 2.773544 2.411816 8 H 2.770251 2.150690 3.387435 3.856122 3.386562 9 H 4.705269 3.398904 3.860412 3.387207 2.148889 10 H 5.422849 3.887776 3.395590 2.152768 1.083481 11 H 4.677081 3.398393 2.142679 1.083691 2.150164 12 H 2.713916 2.146318 1.081449 2.145305 3.392494 13 C 1.543249 2.524138 3.265973 4.489749 5.048694 14 C 2.550177 3.746475 4.252691 5.542150 6.283589 15 C 3.841317 4.886894 5.311869 6.492454 7.207305 16 C 4.341077 5.098328 5.556039 6.553265 7.091360 17 C 3.854272 4.297541 4.856937 5.703577 6.036678 18 C 2.569913 2.943813 3.672838 4.600247 4.909013 19 H 2.777388 2.645677 3.463054 4.147437 4.178816 20 H 4.720804 4.935356 5.465950 6.112807 6.276155 21 Cl 6.098375 6.805715 7.179938 8.077537 8.593927 22 H 4.701857 5.828874 6.172431 7.380085 8.181757 23 H 2.751439 4.082616 4.500298 5.860952 6.714836 24 C 1.539843 2.545612 3.798579 4.930665 5.140578 25 C 2.584960 3.616960 4.936896 6.025758 6.096624 26 C 3.859779 4.780434 6.129572 7.144042 7.073894 27 C 4.345457 5.112281 6.402191 7.345821 7.235315 28 C 3.814677 4.418849 5.572859 6.479861 6.451877 29 C 2.522287 3.126875 4.230291 5.224420 5.363701 30 H 2.686358 2.976096 3.794888 4.712819 4.964394 31 H 4.664880 5.115461 6.145557 6.949606 6.890007 32 H 5.428805 6.159096 7.446680 8.343631 8.158595 33 H 4.729088 5.664906 7.026731 8.026657 7.904177 34 H 2.806943 3.856608 5.110545 6.203360 6.309167 35 O 1.442464 2.365337 2.728230 4.083417 4.921161 36 H 1.969440 3.190863 3.687921 5.038602 5.828266 6 7 8 9 10 6 C 0.000000 7 C 1.393242 0.000000 8 H 2.141637 1.082754 0.000000 9 H 1.083668 2.146038 2.456665 0.000000 10 H 2.149672 3.395362 4.281269 2.480910 0.000000 11 H 3.385321 3.857203 4.939769 4.286114 2.480990 12 H 3.858215 3.381316 4.282347 4.941827 4.287638 13 C 4.604416 3.419541 3.565004 5.426487 6.090720 14 C 5.955144 4.776194 4.908966 6.809591 7.316876 15 C 6.903042 5.805930 5.902858 7.704981 8.186375 16 C 6.740926 5.777343 5.838058 7.434490 7.994384 17 C 5.597049 4.733431 4.779467 6.205031 6.900854 18 C 4.389760 3.406186 3.493037 5.067214 5.855736 19 H 3.527980 2.692171 2.766814 4.096745 5.072852 20 H 5.819670 5.139472 5.151401 6.292439 7.031381 21 Cl 8.286454 7.416337 7.451058 8.916046 9.420249 22 H 7.929479 6.818957 6.917923 8.756022 9.160052 23 H 6.445366 5.235191 5.390888 7.346033 7.764365 24 C 4.300508 2.926591 2.578302 4.917121 6.192159 25 C 5.091263 3.733743 3.077020 5.532142 7.119844 26 C 5.948419 4.675561 3.834859 6.211353 8.047338 27 C 6.128271 4.950515 4.146124 6.344776 8.166122 28 C 5.489088 4.372543 3.787095 5.816006 7.373388 29 C 4.545883 3.346720 3.015412 5.082496 6.349031 30 H 4.369874 3.349298 3.328327 5.002726 5.911297 31 H 5.991878 5.027961 4.517015 6.262883 7.739410 32 H 7.008445 5.905029 5.046462 7.117866 9.045974 33 H 6.728607 5.492546 4.588354 6.907347 8.856405 34 H 5.348629 4.026705 3.438573 5.802356 7.325430 35 O 4.729265 3.617680 3.992739 5.684724 5.968138 36 H 5.528936 4.327085 4.515559 6.426244 6.882104 11 12 13 14 15 11 H 0.000000 12 H 2.465541 0.000000 13 C 5.254792 3.282339 0.000000 14 C 6.158931 3.941351 1.395372 0.000000 15 C 7.041782 4.988618 2.431292 1.390042 0.000000 16 C 7.130597 5.426860 2.798195 2.395486 1.386899 17 C 6.377145 4.982543 2.430541 2.772048 2.409414 18 C 5.391789 3.932530 1.395535 2.389419 2.774200 19 H 5.027838 4.004648 2.151293 3.377327 3.855784 20 H 6.771039 5.708207 3.409270 3.853904 3.389055 21 Cl 8.568556 7.012217 4.555535 4.015480 2.724665 22 H 7.854921 5.717885 3.410122 2.152051 1.081851 23 H 6.416568 4.020686 2.155138 1.081751 2.124827 24 C 5.881945 4.126064 2.558134 3.400202 4.619282 25 C 7.013437 5.288176 2.909200 3.589367 4.521850 26 C 8.159007 6.527792 4.298736 4.869826 5.728744 27 C 8.342044 6.818372 5.164825 5.772498 6.796622 28 C 7.418851 5.963772 4.976132 5.657570 6.864117 29 C 6.140391 4.579525 3.844575 4.607214 5.899347 30 H 5.533824 4.088437 4.186869 4.945007 6.307170 31 H 7.835569 6.528807 5.938139 6.603567 7.852428 32 H 9.343879 7.879121 6.217727 6.777819 7.746295 33 H 9.052591 7.427874 4.902224 5.365100 6.009926 34 H 7.164462 5.418536 2.524171 3.111358 3.781393 35 O 4.710809 2.408711 2.440987 2.808392 4.177798 36 H 5.665009 3.340965 2.773630 2.803317 4.157347 16 17 18 19 20 16 C 0.000000 17 C 1.386550 0.000000 18 C 2.396912 1.390692 0.000000 19 H 3.369227 2.130968 1.081790 0.000000 20 H 2.145280 1.081874 2.151861 2.455971 0.000000 21 Cl 1.757342 2.725139 4.017057 4.856079 2.863590 22 H 2.145789 3.389118 3.856033 4.937582 4.281323 23 H 3.364613 3.853392 3.379709 4.287313 4.935185 24 C 5.106174 4.608430 3.386655 3.458348 5.404293 25 C 4.850494 4.386236 3.420314 3.551490 5.091960 26 C 6.053247 5.620237 4.744631 4.781938 6.235933 27 C 7.241227 6.787531 5.763310 5.708905 7.434835 28 C 7.418431 6.936802 5.745757 5.653733 7.656468 29 C 6.478293 5.983778 4.714629 4.661116 6.759517 30 H 6.946323 6.453756 5.129336 5.046756 7.248861 31 H 8.454000 7.970886 6.743580 6.607811 8.690748 32 H 8.174528 7.737189 6.768974 6.690414 8.339317 33 H 6.215003 5.832221 5.169070 5.236160 6.347927 34 H 3.936849 3.499077 2.766978 3.056768 4.177361 35 O 5.012078 4.834963 3.709413 4.079180 5.795159 36 H 5.157543 5.161024 4.139480 4.628778 6.175407 21 22 23 24 25 21 Cl 0.000000 22 H 2.862998 0.000000 23 H 4.849453 2.448125 0.000000 24 C 6.808206 5.420361 3.491547 0.000000 25 C 6.403768 5.298031 3.848504 1.394208 0.000000 26 C 7.488398 6.408364 5.012386 2.423166 1.394105 27 C 8.754530 7.448990 5.735787 2.806893 2.413623 28 C 9.059045 7.538689 5.502010 2.425395 2.777400 29 C 8.188871 6.625965 4.473879 1.400603 2.401546 30 H 8.692249 7.015585 4.713774 2.148673 3.382584 31 H 10.111019 8.496504 6.359038 3.403223 3.860994 32 H 9.619979 8.353689 6.716699 3.890363 3.396640 33 H 7.471587 6.635243 5.587855 3.399350 2.146295 34 H 5.408412 4.593222 3.610042 2.150626 1.081641 35 O 6.719885 4.801970 2.477396 2.411328 3.584075 36 H 6.817548 4.638452 2.196441 2.420192 3.419342 26 27 28 29 30 26 C 0.000000 27 C 1.388273 0.000000 28 C 2.402144 1.393132 0.000000 29 C 2.773788 2.410835 1.388042 0.000000 30 H 3.856705 3.391200 2.144184 1.082919 0.000000 31 H 3.386433 2.151727 1.083619 2.142715 2.464554 32 H 2.148941 1.083471 2.153203 3.393432 4.286690 33 H 1.083561 2.147582 3.387325 3.857319 4.940238 34 H 2.141531 3.386862 3.858937 3.387845 4.284089 35 O 4.704447 4.946893 4.172895 2.858086 2.628046 36 H 4.401993 4.613456 3.925119 2.786182 2.723571 31 32 33 34 35 31 H 0.000000 32 H 2.482922 0.000000 33 H 4.286497 2.478636 0.000000 34 H 4.942549 4.280774 2.456304 0.000000 35 O 4.828913 5.991132 5.631932 3.917329 0.000000 36 H 4.581235 5.609020 5.296562 3.807535 0.963542 36 36 H 0.000000 Stoichiometry C19H15ClO Framework group C1[X(C19H15ClO)] Deg. of freedom 102 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 0.697674 0.004940 0.745235 2 6 0 1.361337 -1.273375 0.211447 3 6 0 1.295068 -2.448886 0.964686 4 6 0 1.845270 -3.629468 0.482023 5 6 0 2.464886 -3.659499 -0.764607 6 6 0 2.535381 -2.495859 -1.519258 7 6 0 1.989702 -1.310127 -1.032025 8 1 0 2.068529 -0.408468 -1.626292 9 1 0 3.021309 -2.502539 -2.487848 10 1 0 2.893609 -4.581192 -1.139587 11 1 0 1.789848 -4.530365 1.081773 12 1 0 0.819653 -2.430807 1.935863 13 6 0 -0.813758 -0.012135 0.433951 14 6 0 -1.726946 0.518890 1.345631 15 6 0 -3.090779 0.545674 1.078314 16 6 0 -3.555514 0.032530 -0.123432 17 6 0 -2.674944 -0.506293 -1.049061 18 6 0 -1.314120 -0.526206 -0.763082 19 1 0 -0.639721 -0.958154 -1.490320 20 1 0 -3.045862 -0.912957 -1.980455 21 17 0 -5.277760 0.058213 -0.471942 22 1 0 -3.784479 0.957046 1.799393 23 1 0 -1.387517 0.910639 2.295108 24 6 0 1.386924 1.272103 0.206394 25 6 0 0.758009 2.191804 -0.631719 26 6 0 1.430676 3.331744 -1.069420 27 6 0 2.739059 3.570015 -0.671092 28 6 0 3.376204 2.659144 0.168655 29 6 0 2.707560 1.521942 0.600336 30 1 0 3.208228 0.815916 1.251160 31 1 0 4.397269 2.834610 0.486252 32 1 0 3.260897 4.456416 -1.011516 33 1 0 0.923824 4.033796 -1.720825 34 1 0 -0.262854 2.026548 -0.948698 35 8 0 0.898996 -0.035113 2.173019 36 1 0 0.797081 0.859151 2.516997 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3649002 0.2075552 0.1552532 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 707 symmetry adapted cartesian basis functions of A symmetry. There are 665 symmetry adapted basis functions of A symmetry. 665 basis functions, 1019 primitive gaussians, 707 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1668.4055240101 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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. One-electron integrals computed using PRISM. NBasis= 665 RedAO= T EigKep= 1.01D-06 NBF= 665 NBsUse= 660 1.00D-06 EigRej= 9.02D-07 NBFU= 660 Initial guess from the checkpoint file: "/scratch/webmo-13362/672912/Gau-10999.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001230 -0.001149 0.000944 Ang= -0.22 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. SCF Done: E(RB3LYP) = -1268.72693702 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0036 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 -0.000744248 -0.000421353 0.000388428 2 6 0.000389045 0.000398578 0.000264368 3 6 -0.000384754 0.000361294 -0.000611411 4 6 -0.000152496 0.000093887 0.000262264 5 6 0.000169752 -0.000292334 -0.000142381 6 6 -0.000087213 0.000066861 -0.000289379 7 6 -0.000238846 0.000003187 0.000659954 8 1 0.000093231 0.000107256 -0.000076285 9 1 -0.000021595 -0.000017438 0.000057268 10 1 0.000035745 0.000025770 0.000047415 11 1 0.000049032 -0.000044377 -0.000002464 12 1 0.000186247 0.000040796 -0.000038161 13 6 0.000305727 -0.000552762 -0.000740891 14 6 0.000158808 -0.000086764 -0.000117608 15 6 0.000025408 0.000371143 0.000238139 16 6 0.000019915 -0.000237322 -0.000102023 17 6 -0.000166183 0.000007669 0.000153490 18 6 -0.000202210 0.000093048 -0.000084925 19 1 0.000049758 -0.000042891 0.000263527 20 1 0.000013413 0.000036944 0.000011363 21 17 0.000037232 0.000064803 0.000000068 22 1 0.000022086 0.000020988 -0.000045644 23 1 -0.000083619 -0.000192068 0.000391661 24 6 0.000324186 0.000153011 -0.000407915 25 6 0.000269841 -0.000183118 0.000378138 26 6 -0.000152676 -0.000168182 0.000050822 27 6 0.000018278 0.000218756 0.000157805 28 6 0.000148565 0.000027138 -0.000110474 29 6 -0.000151499 -0.000080077 -0.000136949 30 1 -0.000061155 0.000093431 0.000105469 31 1 -0.000077915 -0.000001386 0.000074811 32 1 -0.000011299 -0.000078193 -0.000097745 33 1 0.000021140 0.000033340 -0.000050640 34 1 -0.000047270 0.000026371 -0.000075986 35 8 0.000680982 0.000310395 -0.000340405 36 1 -0.000435413 -0.000156403 -0.000033704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000744248 RMS 0.000239033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000873301 RMS 0.000171626 Search for a local minimum. Step number 9 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -6.59D-05 DEPred=-4.96D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 2.9837D+00 4.3836D-01 Trust test= 1.33D+00 RLast= 1.46D-01 DXMaxT set to 1.77D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00061 0.00356 0.00602 0.01066 0.01652 Eigenvalues --- 0.01819 0.02153 0.02501 0.02765 0.02803 Eigenvalues --- 0.02816 0.02821 0.02825 0.02827 0.02840 Eigenvalues --- 0.02845 0.02845 0.02849 0.02859 0.02861 Eigenvalues --- 0.02861 0.02862 0.02864 0.02866 0.02867 Eigenvalues --- 0.02869 0.02869 0.02874 0.02876 0.02884 Eigenvalues --- 0.02935 0.06678 0.08019 0.10886 0.15658 Eigenvalues --- 0.15876 0.15965 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16006 Eigenvalues --- 0.16009 0.16020 0.16027 0.16109 0.17487 Eigenvalues --- 0.18384 0.21990 0.22001 0.22005 0.22027 Eigenvalues --- 0.22057 0.22968 0.23507 0.23631 0.24085 Eigenvalues --- 0.24988 0.25122 0.25534 0.27109 0.27863 Eigenvalues --- 0.30450 0.32128 0.32851 0.33240 0.33241 Eigenvalues --- 0.33244 0.33247 0.33251 0.33258 0.33266 Eigenvalues --- 0.33292 0.33388 0.33455 0.33470 0.33606 Eigenvalues --- 0.33794 0.34402 0.43324 0.50307 0.50330 Eigenvalues --- 0.50428 0.50592 0.50652 0.50868 0.54584 Eigenvalues --- 0.55469 0.55929 0.56256 0.56379 0.56479 Eigenvalues --- 0.56675 0.56755 0.56783 0.56809 0.57151 Eigenvalues --- 0.57501 0.60538 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-2.21890603D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.99754 -2.00000 -0.05337 -0.05066 -0.11335 RFO-DIIS coefs: 0.21984 Iteration 1 RMS(Cart)= 0.10797182 RMS(Int)= 0.00332797 Iteration 2 RMS(Cart)= 0.00563748 RMS(Int)= 0.00004277 Iteration 3 RMS(Cart)= 0.00001389 RMS(Int)= 0.00004204 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90272 0.00010 0.00057 -0.00087 -0.00030 2.90243 R2 2.91632 -0.00024 -0.00369 0.00258 -0.00110 2.91522 R3 2.90988 -0.00021 0.00123 -0.00195 -0.00072 2.90916 R4 2.72586 0.00005 -0.00474 0.00264 -0.00210 2.72376 R5 2.64128 -0.00056 -0.00218 -0.00155 -0.00375 2.63753 R6 2.63372 0.00035 0.00339 0.00059 0.00395 2.63768 R7 2.62493 0.00010 0.00160 0.00053 0.00213 2.62705 R8 2.04364 0.00012 0.00027 -0.00005 0.00022 2.04386 R9 2.63134 -0.00023 -0.00079 -0.00104 -0.00181 2.62953 R10 2.04788 0.00006 -0.00041 0.00051 0.00009 2.04797 R11 2.62429 0.00016 0.00172 0.00048 0.00222 2.62651 R12 2.04748 0.00005 -0.00049 0.00043 -0.00006 2.04742 R13 2.63285 -0.00017 -0.00080 -0.00116 -0.00196 2.63088 R14 2.04784 0.00004 -0.00041 0.00039 -0.00002 2.04782 R15 2.04611 0.00002 -0.00093 0.00129 0.00035 2.04646 R16 2.63687 -0.00028 0.00084 -0.00071 0.00014 2.63701 R17 2.63718 0.00008 -0.00076 0.00036 -0.00041 2.63677 R18 2.62680 0.00023 0.00041 0.00061 0.00102 2.62782 R19 2.04421 -0.00003 -0.00057 -0.00071 -0.00127 2.04294 R20 2.62086 -0.00006 0.00114 -0.00079 0.00035 2.62121 R21 2.04440 0.00005 -0.00041 0.00047 0.00006 2.04446 R22 2.62020 0.00008 0.00050 -0.00013 0.00037 2.62057 R23 3.32090 0.00007 -0.00055 0.00053 -0.00002 3.32087 R24 2.62803 -0.00017 0.00055 -0.00070 -0.00015 2.62788 R25 2.04445 0.00004 -0.00042 0.00043 0.00001 2.04445 R26 2.04429 0.00019 0.00025 0.00033 0.00058 2.04487 R27 2.63467 -0.00029 -0.00108 -0.00104 -0.00210 2.63257 R28 2.64676 0.00011 0.00216 0.00037 0.00256 2.64931 R29 2.63448 0.00009 0.00133 0.00064 0.00196 2.63644 R30 2.04400 -0.00000 -0.00033 -0.00010 -0.00044 2.04357 R31 2.62346 -0.00015 -0.00053 -0.00099 -0.00154 2.62191 R32 2.04763 0.00005 -0.00049 0.00045 -0.00004 2.04759 R33 2.63264 -0.00004 0.00165 0.00027 0.00190 2.63454 R34 2.04746 0.00004 -0.00048 0.00043 -0.00005 2.04741 R35 2.62302 -0.00005 -0.00070 -0.00105 -0.00175 2.62127 R36 2.04774 0.00006 -0.00045 0.00049 0.00004 2.04778 R37 2.04642 -0.00004 -0.00023 0.00052 0.00029 2.04671 R38 1.82083 0.00018 0.00039 -0.00029 0.00010 1.82093 A1 1.92181 -0.00042 -0.00377 -0.00432 -0.00813 1.91367 A2 1.94963 0.00031 0.01151 -0.00544 0.00609 1.95572 A3 1.83440 0.00022 0.00301 0.00616 0.00923 1.84362 A4 1.95725 0.00004 0.00003 0.00516 0.00515 1.96240 A5 1.91350 -0.00012 -0.00285 0.00023 -0.00260 1.91090 A6 1.88257 -0.00002 -0.00804 -0.00160 -0.00967 1.87290 A7 2.08535 -0.00087 0.00109 0.00139 0.00267 2.08803 A8 2.12561 0.00082 -0.00041 -0.00221 -0.00244 2.12317 A9 2.07147 0.00005 -0.00112 0.00076 -0.00028 2.07119 A10 2.10455 0.00007 0.00052 -0.00060 -0.00013 2.10442 A11 2.08374 0.00000 0.00056 0.00038 0.00097 2.08471 A12 2.09484 -0.00007 -0.00112 0.00024 -0.00086 2.09398 A13 2.10096 -0.00002 0.00067 0.00012 0.00078 2.10175 A14 2.08747 -0.00002 -0.00135 -0.00009 -0.00143 2.08604 A15 2.09475 0.00004 0.00067 -0.00003 0.00065 2.09540 A16 2.08407 0.00002 -0.00051 0.00030 -0.00020 2.08387 A17 2.09933 -0.00002 0.00019 -0.00013 0.00006 2.09939 A18 2.09977 -0.00000 0.00032 -0.00017 0.00015 2.09992 A19 2.09810 -0.00004 -0.00039 -0.00030 -0.00070 2.09740 A20 2.09822 -0.00003 -0.00009 -0.00023 -0.00032 2.09790 A21 2.08684 0.00006 0.00048 0.00052 0.00101 2.08785 A22 2.10719 -0.00009 0.00083 -0.00026 0.00053 2.10772 A23 2.09503 -0.00003 -0.00036 -0.00115 -0.00148 2.09355 A24 2.08090 0.00012 -0.00051 0.00137 0.00090 2.08179 A25 2.10012 0.00061 -0.00134 0.00284 0.00149 2.10161 A26 2.12733 -0.00082 -0.00011 -0.00257 -0.00269 2.12464 A27 2.05552 0.00021 0.00150 -0.00016 0.00134 2.05686 A28 2.12209 -0.00022 -0.00096 -0.00074 -0.00170 2.12039 A29 2.10127 -0.00028 -0.00225 -0.00409 -0.00634 2.09492 A30 2.05972 0.00050 0.00319 0.00475 0.00793 2.06765 A31 2.08091 0.00006 -0.00001 0.00076 0.00075 2.08166 A32 2.10398 -0.00001 -0.00005 -0.00012 -0.00018 2.10380 A33 2.09829 -0.00005 0.00006 -0.00064 -0.00059 2.09770 A34 2.10532 0.00005 -0.00001 -0.00010 -0.00011 2.10521 A35 2.08844 0.00002 0.00023 0.00035 0.00058 2.08902 A36 2.08942 -0.00008 -0.00023 -0.00025 -0.00048 2.08893 A37 2.08257 -0.00010 0.00028 -0.00050 -0.00022 2.08235 A38 2.09793 0.00004 0.00038 0.00003 0.00041 2.09834 A39 2.10266 0.00006 -0.00066 0.00046 -0.00020 2.10245 A40 2.11994 0.00000 -0.00081 0.00072 -0.00009 2.11985 A41 2.09462 0.00000 0.00138 0.00051 0.00189 2.09651 A42 2.06860 -0.00001 -0.00055 -0.00125 -0.00180 2.06680 A43 2.15471 -0.00027 0.00100 0.00206 0.00284 2.15754 A44 2.06056 0.00031 -0.00168 -0.00221 -0.00410 2.05646 A45 2.06775 -0.00004 0.00045 0.00014 0.00050 2.06825 A46 2.10653 0.00002 -0.00051 -0.00024 -0.00069 2.10585 A47 2.09570 0.00007 0.00029 0.00067 0.00093 2.09662 A48 2.08095 -0.00010 0.00022 -0.00044 -0.00025 2.08070 A49 2.10018 0.00005 0.00036 0.00001 0.00038 2.10056 A50 2.08614 -0.00005 -0.00077 -0.00000 -0.00078 2.08536 A51 2.09686 0.00000 0.00041 -0.00001 0.00040 2.09726 A52 2.08491 -0.00005 0.00013 0.00017 0.00028 2.08519 A53 2.09923 0.00007 0.00005 0.00039 0.00045 2.09968 A54 2.09905 -0.00001 -0.00018 -0.00056 -0.00073 2.09831 A55 2.09766 0.00002 -0.00036 -0.00017 -0.00052 2.09714 A56 2.09641 -0.00002 0.00017 -0.00040 -0.00023 2.09618 A57 2.08912 0.00001 0.00019 0.00057 0.00075 2.08987 A58 2.10934 0.00000 -0.00011 0.00009 0.00004 2.10938 A59 2.08137 0.00001 0.00013 0.00011 0.00021 2.08157 A60 2.09248 -0.00001 -0.00002 -0.00020 -0.00025 2.09223 A61 1.88896 -0.00007 0.00276 -0.00324 -0.00048 1.88849 D1 -1.42808 0.00012 -0.00045 -0.02081 -0.02123 -1.44931 D2 1.67141 0.00016 -0.00022 -0.02232 -0.02256 1.64886 D3 2.66831 0.00015 -0.00603 -0.02031 -0.02627 2.64204 D4 -0.51538 0.00019 -0.00580 -0.02183 -0.02760 -0.54297 D5 0.63142 -0.00011 -0.00396 -0.01926 -0.02326 0.60816 D6 -2.55227 -0.00007 -0.00373 -0.02078 -0.02459 -2.57686 D7 2.50733 -0.00024 -0.07420 -0.07472 -0.14888 2.35845 D8 -0.65696 -0.00016 -0.07115 -0.06894 -0.14006 -0.79703 D9 -1.59341 -0.00011 -0.06203 -0.08130 -0.14333 -1.73674 D10 1.52548 -0.00003 -0.05897 -0.07552 -0.13451 1.39097 D11 0.49729 -0.00020 -0.07407 -0.07983 -0.15392 0.34337 D12 -2.66700 -0.00012 -0.07101 -0.07406 -0.14510 -2.81211 D13 2.01209 -0.00022 0.05868 0.05284 0.11158 2.12368 D14 -1.14964 -0.00015 0.03214 0.05232 0.08457 -1.06507 D15 -0.15494 0.00006 0.05502 0.05878 0.11375 -0.04119 D16 2.96652 0.00013 0.02849 0.05826 0.08673 3.05325 D17 -2.26361 0.00020 0.06395 0.05637 0.12025 -2.14336 D18 0.85785 0.00027 0.03741 0.05585 0.09323 0.95108 D19 2.78909 0.00005 -0.04035 -0.06300 -0.10335 2.68574 D20 -1.42899 -0.00038 -0.04453 -0.06456 -0.10913 -1.53812 D21 0.70683 -0.00041 -0.05133 -0.05912 -0.11042 0.59641 D22 3.10094 0.00013 0.00055 -0.00238 -0.00172 3.09922 D23 -0.05241 0.00014 -0.00339 -0.00018 -0.00347 -0.05588 D24 0.00014 0.00007 0.00049 -0.00084 -0.00037 -0.00024 D25 3.12997 0.00008 -0.00345 0.00136 -0.00213 3.12785 D26 -3.09403 -0.00010 -0.00063 0.00171 0.00116 -3.09286 D27 0.06017 -0.00010 -0.00022 0.00569 0.00554 0.06571 D28 0.00579 -0.00008 -0.00031 0.00022 -0.00008 0.00571 D29 -3.12320 -0.00009 0.00010 0.00421 0.00430 -3.11890 D30 -0.00635 -0.00001 -0.00075 0.00109 0.00036 -0.00598 D31 3.13553 -0.00001 -0.00124 0.00073 -0.00051 3.13502 D32 -3.13611 -0.00002 0.00319 -0.00112 0.00211 -3.13400 D33 0.00577 -0.00002 0.00270 -0.00149 0.00124 0.00701 D34 0.00659 -0.00005 0.00082 -0.00070 0.00011 0.00670 D35 3.14152 0.00001 0.00345 -0.00080 0.00263 -3.13903 D36 -3.13529 -0.00004 0.00131 -0.00033 0.00099 -3.13430 D37 -0.00036 0.00002 0.00395 -0.00044 0.00352 0.00316 D38 -0.00068 0.00004 -0.00064 0.00008 -0.00057 -0.00125 D39 3.13337 0.00004 0.00012 -0.00147 -0.00134 3.13203 D40 -3.13561 -0.00002 -0.00327 0.00019 -0.00309 -3.13870 D41 -0.00156 -0.00002 -0.00251 -0.00137 -0.00386 -0.00542 D42 -0.00557 0.00002 0.00040 0.00015 0.00056 -0.00501 D43 3.12353 0.00003 -0.00003 -0.00382 -0.00381 3.11972 D44 -3.13967 0.00003 -0.00036 0.00170 0.00134 -3.13833 D45 -0.01057 0.00003 -0.00078 -0.00227 -0.00303 -0.01361 D46 3.11477 0.00001 0.00202 0.00169 0.00374 3.11851 D47 -0.04318 -0.00008 0.00092 -0.00398 -0.00302 -0.04620 D48 -0.00504 -0.00006 -0.00087 -0.00382 -0.00469 -0.00973 D49 3.12020 -0.00014 -0.00197 -0.00949 -0.01145 3.10875 D50 -3.11267 -0.00002 -0.00215 -0.00198 -0.00410 -3.11676 D51 0.03576 0.00005 -0.00475 0.00097 -0.00376 0.03200 D52 0.00678 0.00006 0.00081 0.00369 0.00451 0.01129 D53 -3.12798 0.00013 -0.00179 0.00665 0.00485 -3.12313 D54 -0.00017 0.00002 0.00109 0.00145 0.00254 0.00238 D55 3.13634 -0.00001 0.00021 -0.00005 0.00015 3.13649 D56 -3.12577 0.00011 0.00222 0.00708 0.00932 -3.11645 D57 0.01073 0.00008 0.00134 0.00557 0.00693 0.01767 D58 0.00385 0.00002 -0.00124 0.00117 -0.00006 0.00379 D59 3.13983 -0.00001 -0.00242 0.00012 -0.00230 3.13752 D60 -3.13267 0.00004 -0.00036 0.00267 0.00231 -3.13035 D61 0.00331 0.00001 -0.00154 0.00161 0.00008 0.00338 D62 -0.00216 -0.00001 0.00118 -0.00129 -0.00011 -0.00227 D63 3.13178 -0.00005 0.00043 -0.00245 -0.00202 3.12976 D64 -3.13813 0.00002 0.00236 -0.00024 0.00212 -3.13601 D65 -0.00420 -0.00002 0.00161 -0.00139 0.00022 -0.00398 D66 -0.00329 -0.00003 -0.00097 -0.00121 -0.00218 -0.00547 D67 3.13156 -0.00010 0.00161 -0.00411 -0.00250 3.12907 D68 -3.13721 0.00000 -0.00022 -0.00005 -0.00027 -3.13748 D69 -0.00235 -0.00006 0.00236 -0.00295 -0.00059 -0.00294 D70 3.12413 0.00003 -0.02745 -0.00246 -0.03003 3.09410 D71 -0.01595 0.00008 -0.03710 0.00100 -0.03620 -0.05215 D72 0.00275 -0.00004 -0.00089 -0.00192 -0.00279 -0.00004 D73 -3.13733 0.00000 -0.01054 0.00154 -0.00896 3.13690 D74 -3.12123 -0.00004 0.02519 0.00157 0.02666 -3.09457 D75 0.01913 0.00004 0.02681 0.00192 0.02865 0.04778 D76 0.00124 0.00002 -0.00001 0.00110 0.00110 0.00234 D77 -3.14158 0.00010 0.00161 0.00145 0.00308 -3.13849 D78 -0.00429 0.00004 -0.00098 0.00266 0.00165 -0.00263 D79 3.14113 0.00005 -0.00048 0.00192 0.00144 -3.14062 D80 3.13580 -0.00000 0.00857 -0.00077 0.00777 -3.13961 D81 -0.00197 0.00001 0.00908 -0.00151 0.00755 0.00558 D82 0.00177 -0.00002 0.00373 -0.00251 0.00123 0.00300 D83 -3.14122 0.00003 0.00324 -0.00081 0.00244 -3.13878 D84 3.13952 -0.00003 0.00322 -0.00177 0.00144 3.14096 D85 -0.00347 0.00002 0.00273 -0.00007 0.00265 -0.00082 D86 0.00220 -0.00000 -0.00462 0.00170 -0.00291 -0.00070 D87 -3.14146 -0.00005 -0.00315 -0.00058 -0.00374 3.13798 D88 -3.13799 -0.00005 -0.00413 -0.00000 -0.00412 3.14107 D89 0.00153 -0.00010 -0.00266 -0.00228 -0.00495 -0.00343 D90 -0.00374 0.00000 0.00278 -0.00101 0.00175 -0.00199 D91 3.13909 -0.00008 0.00115 -0.00137 -0.00025 3.13884 D92 3.13992 0.00005 0.00132 0.00126 0.00258 -3.14068 D93 -0.00043 -0.00004 -0.00030 0.00091 0.00058 0.00015 Item Value Threshold Converged? Maximum Force 0.000873 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.387238 0.001800 NO RMS Displacement 0.108562 0.001200 NO Predicted change in Energy=-1.266770D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000614 0.079458 -0.159537 2 6 0 0.030395 -0.022097 1.372686 3 6 0 1.017115 -0.789436 1.993665 4 6 0 1.094129 -0.854539 3.380179 5 6 0 0.191575 -0.148857 4.169891 6 6 0 -0.794939 0.617108 3.560067 7 6 0 -0.875911 0.677004 2.171512 8 1 0 -1.662806 1.261864 1.711626 9 1 0 -1.510076 1.164821 4.162483 10 1 0 0.255081 -0.199282 5.250301 11 1 0 1.863383 -1.460529 3.844419 12 1 0 1.717947 -1.346466 1.386759 13 6 0 0.991299 1.164285 -0.627593 14 6 0 1.845825 0.923045 -1.704092 15 6 0 2.729472 1.894296 -2.161861 16 6 0 2.764501 3.129970 -1.532670 17 6 0 1.933059 3.398007 -0.455671 18 6 0 1.057091 2.413989 -0.010482 19 1 0 0.423258 2.634489 0.838383 20 1 0 1.973409 4.360208 0.037280 21 17 0 3.881276 4.363368 -2.098136 22 1 0 3.388568 1.689091 -2.994900 23 1 0 1.845955 -0.043300 -2.188762 24 6 0 -1.424741 0.315244 -0.694523 25 6 0 -1.784916 1.414605 -1.470665 26 6 0 -3.081573 1.538374 -1.970452 27 6 0 -4.032063 0.563647 -1.703034 28 6 0 -3.682635 -0.540548 -0.926970 29 6 0 -2.394083 -0.661898 -0.427973 30 1 0 -2.128261 -1.520341 0.176563 31 1 0 -4.417834 -1.306217 -0.709012 32 1 0 -5.038068 0.659293 -2.093743 33 1 0 -3.340829 2.400909 -2.572844 34 1 0 -1.059253 2.186133 -1.688845 35 8 0 0.431416 -1.207861 -0.642914 36 1 0 0.053357 -1.342830 -1.518910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535898 0.000000 3 C 2.535158 1.395722 0.000000 4 C 3.821047 2.419611 1.390176 0.000000 5 C 4.339702 2.804711 2.414088 1.391488 0.000000 6 C 3.841285 2.423714 2.777682 2.401392 1.389891 7 C 2.560663 1.395799 2.401171 2.772645 2.411450 8 H 2.768072 2.151829 3.386644 3.855376 3.387024 9 H 4.704928 3.400704 3.861293 3.386990 2.149749 10 H 5.423045 3.888158 3.396271 2.151911 1.083448 11 H 4.677361 3.396821 2.142854 1.083740 2.149734 12 H 2.716200 2.145224 1.081565 2.145895 3.392626 13 C 1.542666 2.516338 3.269356 4.488704 5.037833 14 C 2.550809 3.695355 4.158456 5.438259 6.195902 15 C 3.841394 4.842583 5.234786 6.398801 7.120849 16 C 4.340159 5.084483 5.554290 6.542365 7.063276 17 C 3.852215 4.319738 4.936890 5.788065 6.083489 18 C 2.567293 2.983584 3.778907 4.709696 4.979239 19 H 2.775554 2.738115 3.662049 4.368536 4.347371 20 H 4.718085 4.976264 5.591133 6.256332 6.370641 21 Cl 6.097468 6.790301 7.176185 8.062671 8.559336 22 H 4.702845 5.768995 6.054144 7.237136 8.058105 23 H 2.746387 3.997577 4.328555 5.677715 6.571194 24 C 1.539462 2.550407 3.795963 4.931156 5.146882 25 C 2.585616 3.666621 4.970992 6.080181 6.177929 26 C 3.860072 4.826592 6.158910 7.196650 7.159892 27 C 4.343893 5.129007 6.402391 7.357183 7.268977 28 C 3.811908 4.398159 5.538927 6.439534 6.414119 29 C 2.519992 3.087039 4.185316 5.167858 5.299924 30 H 2.683132 2.887081 3.705330 4.592411 4.817601 31 H 4.661958 5.076335 6.091815 6.878026 6.811008 32 H 5.427090 6.178166 7.447883 8.358191 8.199719 33 H 4.729717 5.727418 7.072693 8.105879 8.027681 34 H 2.810264 3.928942 5.169739 6.291085 6.429739 35 O 1.441351 2.372657 2.733070 4.092591 4.933772 36 H 1.968174 3.179024 3.684191 5.032167 5.814391 6 7 8 9 10 6 C 0.000000 7 C 1.392203 0.000000 8 H 2.141410 1.082941 0.000000 9 H 1.083659 2.145715 2.457528 0.000000 10 H 2.150796 3.394990 4.281992 2.481915 0.000000 11 H 3.385868 3.856344 4.939052 4.286472 2.480702 12 H 3.859208 3.382066 4.282338 4.942807 4.287536 13 C 4.585471 3.399839 3.539173 5.403860 6.078731 14 C 5.897338 4.742224 4.908403 6.762931 7.221749 15 C 6.840551 5.767036 5.890330 7.648740 8.089859 16 C 6.702243 5.743745 5.797959 7.387056 7.961771 17 C 5.594777 4.711291 4.710683 6.178159 6.950843 18 C 4.405408 3.393333 3.419194 5.056125 5.928595 19 H 3.600193 2.701262 2.645433 4.116715 5.246289 20 H 5.838199 5.122456 5.062137 6.273951 7.135627 21 Cl 8.241159 7.379024 7.407460 8.859612 9.379050 22 H 7.849743 6.775095 6.917391 8.689056 9.020423 23 H 6.360778 5.190316 5.406282 7.284285 7.608867 24 C 4.311532 2.940450 2.596598 4.931488 6.198989 25 C 5.188865 3.825676 3.188294 5.645377 7.206774 26 C 6.055086 4.771035 3.955636 6.342085 8.141988 27 C 6.179163 4.998625 4.214355 6.412964 8.204299 28 C 5.460079 4.354392 3.780290 5.790581 7.333536 29 C 4.483032 3.294667 2.968756 5.019029 6.282903 30 H 4.218357 3.221262 3.211500 4.845596 5.759195 31 H 5.920269 4.977531 4.477132 6.188097 7.653421 32 H 7.069052 5.959553 5.122140 7.200184 9.093380 33 H 6.875762 5.617525 4.740239 7.088314 8.994062 34 H 5.484777 4.148908 3.575158 5.956875 7.454490 35 O 4.743365 3.630815 4.003645 5.700075 5.981497 36 H 5.509716 4.308420 4.490658 6.403972 6.868086 11 12 13 14 15 11 H 0.000000 12 H 2.464601 0.000000 13 C 5.258239 3.299925 0.000000 14 C 6.038850 3.836717 1.395443 0.000000 15 C 6.934001 4.911052 2.430667 1.390581 0.000000 16 C 7.127256 5.445808 2.797737 2.396637 1.387082 17 C 6.488529 5.094198 2.430223 2.773374 2.409668 18 C 5.524696 4.065715 1.395319 2.390258 2.774053 19 H 5.280093 4.221959 2.152500 3.378893 3.855901 20 H 6.956104 5.869624 3.408888 3.855223 3.389480 21 Cl 8.561753 7.030411 4.555062 4.016734 2.725257 22 H 7.682616 5.586100 3.409760 2.152456 1.081883 23 H 6.197428 3.807752 2.150802 1.081077 2.129696 24 C 5.879382 4.119406 2.561757 3.476385 4.680168 25 C 7.058796 5.297022 2.912181 3.671294 4.592119 26 C 8.201142 6.529055 4.304822 4.972809 5.825081 27 C 8.344327 6.801321 5.172185 5.888865 6.906483 28 C 7.373658 5.930357 4.984149 5.771472 6.969113 29 C 6.084173 4.546501 3.851701 4.702907 5.982584 30 H 5.421251 4.035854 4.193511 5.029946 6.381657 31 H 7.759590 6.483956 5.947162 6.722591 7.964801 32 H 9.348018 7.860070 6.225582 6.899955 7.865402 33 H 9.120076 7.437237 4.907196 5.462617 6.105253 34 H 7.242717 5.445314 2.524914 3.167823 3.829275 35 O 4.717047 2.407062 2.437372 2.769009 4.148692 36 H 5.661745 3.348699 2.821313 2.895068 4.248996 16 17 18 19 20 16 C 0.000000 17 C 1.386747 0.000000 18 C 2.396860 1.390613 0.000000 19 H 3.368800 2.130032 1.082098 0.000000 20 H 2.145707 1.081878 2.151671 2.454147 0.000000 21 Cl 1.757329 2.724915 4.016764 4.854900 2.863559 22 H 2.145625 3.389186 3.855906 4.937702 4.281549 23 H 3.368060 3.854061 3.377200 4.284650 4.935827 24 C 5.116143 4.564570 3.321465 3.338233 5.333356 25 C 4.862461 4.334448 3.347821 3.419921 5.007543 26 C 6.074654 5.558717 4.662266 4.623296 6.127526 27 C 7.266934 6.721026 5.673445 5.531462 7.314934 28 C 7.443463 6.875344 5.659880 5.482307 7.545728 29 C 6.496892 5.933612 4.641764 4.517437 6.671805 30 H 6.963188 6.409694 5.065610 4.920454 7.171049 31 H 8.481988 7.907450 6.656026 6.431157 8.573991 32 H 8.203605 7.666841 6.676069 6.505755 8.209680 33 H 6.236069 5.769794 5.089948 5.085213 6.236403 34 H 3.941613 3.455906 2.710669 2.964076 4.111343 35 O 5.005171 4.848094 3.729509 4.118005 5.817542 36 H 5.230338 5.209538 4.170914 4.638181 6.215542 21 22 23 24 25 21 Cl 0.000000 22 H 2.863338 0.000000 23 H 4.854839 2.455747 0.000000 24 C 6.819916 5.508823 3.613690 0.000000 25 C 6.418307 5.400331 3.977987 1.393095 0.000000 26 C 7.515196 6.552475 5.179757 2.422629 1.395143 27 C 8.787202 7.615859 5.929200 2.806586 2.414082 28 C 9.090257 7.697372 5.692511 2.425798 2.778410 29 C 8.211143 6.749467 4.632598 1.401955 2.402114 30 H 8.712451 7.126993 4.854977 2.150141 3.383068 31 H 10.146383 8.668164 6.558939 3.404109 3.862026 32 H 9.657893 8.537023 6.920436 3.890028 3.397310 33 H 7.499026 6.780088 5.746686 3.398452 2.146732 34 H 5.414489 4.662182 3.696015 2.149996 1.081410 35 O 6.712510 4.761188 2.397242 2.401632 3.531944 36 H 6.895590 4.742860 2.313198 2.369303 3.314366 26 27 28 29 30 26 C 0.000000 27 C 1.387456 0.000000 28 C 2.402508 1.394138 0.000000 29 C 2.773640 2.410544 1.387116 0.000000 30 H 3.856710 3.391217 2.143329 1.083074 0.000000 31 H 3.386521 2.152508 1.083639 2.142359 2.464192 32 H 2.148454 1.083443 2.153642 3.392785 4.286265 33 H 1.083539 2.147069 3.387904 3.857147 4.940218 34 H 2.142119 3.386778 3.859712 3.388636 4.284913 35 O 4.652446 4.917799 4.177489 2.885779 2.705759 36 H 4.281706 4.512118 3.866741 2.764737 2.768681 31 32 33 34 35 31 H 0.000000 32 H 2.483022 0.000000 33 H 4.286793 2.478585 0.000000 34 H 4.943345 4.280906 2.456252 0.000000 35 O 4.850699 5.958727 5.565760 3.851658 0.000000 36 H 4.544098 5.501048 5.162059 3.704100 0.963595 36 36 H 0.000000 Stoichiometry C19H15ClO Framework group C1[X(C19H15ClO)] Deg. of freedom 102 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 0.699758 0.003913 0.734284 2 6 0 1.338599 -1.287486 0.202162 3 6 0 1.277475 -2.453575 0.966715 4 6 0 1.804799 -3.645170 0.482340 5 6 0 2.395650 -3.693979 -0.776529 6 6 0 2.461786 -2.537375 -1.544441 7 6 0 1.939425 -1.342688 -1.056494 8 1 0 2.016989 -0.445771 -1.658394 9 1 0 2.926991 -2.558567 -2.522935 10 1 0 2.803812 -4.624381 -1.152848 11 1 0 1.753540 -4.539062 1.092933 12 1 0 0.826144 -2.422188 1.949110 13 6 0 -0.810959 0.002106 0.421957 14 6 0 -1.734366 0.381277 1.397052 15 6 0 -3.098976 0.413913 1.131557 16 6 0 -3.553101 0.058933 -0.130092 17 6 0 -2.661195 -0.329416 -1.118401 18 6 0 -1.300224 -0.357812 -0.834225 19 1 0 -0.618147 -0.674370 -1.612364 20 1 0 -3.023259 -0.615502 -2.096933 21 17 0 -5.275794 0.090300 -0.475853 22 1 0 -3.801795 0.705805 1.900527 23 1 0 -1.396590 0.637670 2.391485 24 6 0 1.408582 1.261960 0.200588 25 6 0 0.764591 2.259562 -0.527957 26 6 0 1.454773 3.402081 -0.933819 27 6 0 2.795264 3.562177 -0.613682 28 6 0 3.449796 2.569844 0.114660 29 6 0 2.763948 1.432789 0.515674 30 1 0 3.277581 0.663541 1.079135 31 1 0 4.497479 2.682823 0.367385 32 1 0 3.329780 4.450966 -0.927045 33 1 0 0.934907 4.166555 -1.498952 34 1 0 -0.279363 2.152873 -0.789158 35 8 0 0.895616 -0.025563 2.161962 36 1 0 0.901744 0.882691 2.483759 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3644298 0.2074851 0.1551676 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 707 symmetry adapted cartesian basis functions of A symmetry. There are 665 symmetry adapted basis functions of A symmetry. 665 basis functions, 1019 primitive gaussians, 707 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1668.1714370280 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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. One-electron integrals computed using PRISM. NBasis= 665 RedAO= T EigKep= 1.21D-06 NBF= 665 NBsUse= 659 1.00D-06 EigRej= 9.70D-07 NBFU= 659 Initial guess from the checkpoint file: "/scratch/webmo-13362/672912/Gau-10999.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999945 -0.008870 -0.000947 0.005451 Ang= -1.20 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. SCF Done: E(RB3LYP) = -1268.72710967 A.U. after 15 cycles NFock= 15 Conv=0.32D-08 -V/T= 2.0036 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 -0.000975806 0.000273353 -0.000328907 2 6 -0.001097537 0.001497484 0.000616309 3 6 0.000205860 -0.000234486 0.000212667 4 6 0.000170007 -0.000165086 -0.000381626 5 6 -0.000228729 0.000268880 -0.000236860 6 6 0.000386938 -0.000269348 0.000124020 7 6 0.000385700 -0.000441814 -0.000259908 8 1 0.000088041 0.000120991 0.000060407 9 1 -0.000018480 0.000018885 0.000034084 10 1 -0.000079444 -0.000055762 0.000054257 11 1 0.000023250 0.000024737 0.000059753 12 1 0.000175280 0.000102954 -0.000032339 13 6 0.001036828 -0.001078454 -0.001517325 14 6 -0.000132548 0.000013023 0.000391776 15 6 0.000227984 0.001054108 0.000544090 16 6 0.000102356 -0.000930419 -0.000592979 17 6 -0.000603670 -0.000321905 0.000694685 18 6 0.000047561 0.000939309 0.000127994 19 1 -0.000039431 -0.000105481 0.000220035 20 1 0.000014248 0.000055643 -0.000034277 21 17 0.000038426 0.000162121 -0.000067803 22 1 0.000037294 -0.000008942 -0.000040229 23 1 -0.000287228 -0.000138234 0.000303591 24 6 0.000074938 -0.000552217 0.000391952 25 6 -0.000479351 0.000291385 0.000290086 26 6 0.000398013 0.000010045 0.000112366 27 6 -0.000018873 -0.000356401 0.000300973 28 6 -0.000233531 0.000384062 -0.000364729 29 6 0.000180999 0.000296179 -0.000170430 30 1 -0.000066695 0.000028879 -0.000082253 31 1 -0.000025151 -0.000024629 0.000000114 32 1 -0.000060243 0.000017908 0.000015425 33 1 -0.000022285 0.000047961 -0.000020051 34 1 0.000081791 -0.000190325 -0.000456658 35 8 0.000923381 -0.000841558 0.000016253 36 1 -0.000229895 0.000107154 0.000015536 ------------------------------------------------------------------- Cartesian Forces: Max 0.001517325 RMS 0.000423860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001442325 RMS 0.000280676 Search for a local minimum. Step number 10 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 DE= -1.73D-04 DEPred=-1.27D-04 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 4.82D-01 DXNew= 2.9837D+00 1.4447D+00 Trust test= 1.36D+00 RLast= 4.82D-01 DXMaxT set to 1.77D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00038 0.00303 0.00568 0.01090 0.01680 Eigenvalues --- 0.01826 0.02113 0.02595 0.02732 0.02809 Eigenvalues --- 0.02817 0.02825 0.02827 0.02832 0.02841 Eigenvalues --- 0.02845 0.02848 0.02850 0.02858 0.02860 Eigenvalues --- 0.02861 0.02862 0.02864 0.02865 0.02867 Eigenvalues --- 0.02867 0.02869 0.02874 0.02875 0.02880 Eigenvalues --- 0.02948 0.06548 0.08571 0.10775 0.15525 Eigenvalues --- 0.15846 0.15964 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16004 Eigenvalues --- 0.16011 0.16015 0.16051 0.16159 0.17444 Eigenvalues --- 0.18424 0.21993 0.21998 0.22001 0.22024 Eigenvalues --- 0.22076 0.22970 0.23499 0.23649 0.24087 Eigenvalues --- 0.24963 0.25009 0.25528 0.27277 0.27789 Eigenvalues --- 0.30481 0.32134 0.32856 0.33240 0.33242 Eigenvalues --- 0.33244 0.33247 0.33251 0.33258 0.33267 Eigenvalues --- 0.33296 0.33387 0.33449 0.33470 0.33586 Eigenvalues --- 0.33756 0.34454 0.43628 0.50314 0.50330 Eigenvalues --- 0.50413 0.50601 0.50708 0.50907 0.54538 Eigenvalues --- 0.55539 0.55886 0.56378 0.56404 0.56566 Eigenvalues --- 0.56658 0.56756 0.56788 0.56846 0.57191 Eigenvalues --- 0.60175 0.60608 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-2.13552922D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.49211 -1.51821 -0.41303 0.42883 0.25580 RFO-DIIS coefs: -0.38021 0.13472 Iteration 1 RMS(Cart)= 0.15897193 RMS(Int)= 0.00689667 Iteration 2 RMS(Cart)= 0.01245924 RMS(Int)= 0.00005627 Iteration 3 RMS(Cart)= 0.00008119 RMS(Int)= 0.00004453 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90243 0.00019 0.00069 -0.00021 0.00049 2.90291 R2 2.91522 0.00002 -0.00261 0.00265 0.00004 2.91526 R3 2.90916 0.00015 -0.00553 0.00429 -0.00124 2.90792 R4 2.72376 0.00085 -0.00089 0.00283 0.00194 2.72570 R5 2.63753 0.00038 -0.00457 0.00247 -0.00209 2.63544 R6 2.63768 -0.00067 0.00475 -0.00262 0.00214 2.63982 R7 2.62705 -0.00040 0.00246 -0.00111 0.00135 2.62840 R8 2.04386 0.00008 -0.00008 0.00026 0.00018 2.04404 R9 2.62953 0.00002 -0.00202 0.00050 -0.00153 2.62800 R10 2.04797 0.00003 -0.00014 0.00015 0.00001 2.04798 R11 2.62651 -0.00031 0.00280 -0.00120 0.00158 2.62810 R12 2.04742 0.00005 -0.00035 0.00031 -0.00004 2.04738 R13 2.63088 0.00007 -0.00188 0.00023 -0.00165 2.62924 R14 2.04782 0.00004 -0.00044 0.00041 -0.00003 2.04779 R15 2.04646 -0.00002 0.00019 -0.00003 0.00016 2.04663 R16 2.63701 -0.00086 -0.00062 -0.00156 -0.00218 2.63483 R17 2.63677 0.00057 0.00019 0.00149 0.00169 2.63846 R18 2.62782 0.00044 0.00177 0.00088 0.00266 2.63048 R19 2.04294 -0.00001 -0.00139 -0.00026 -0.00165 2.04129 R20 2.62121 -0.00062 0.00046 -0.00190 -0.00145 2.61976 R21 2.04446 0.00006 -0.00027 0.00040 0.00013 2.04460 R22 2.62057 0.00042 0.00096 0.00097 0.00193 2.62250 R23 3.32087 0.00016 0.00069 0.00038 0.00107 3.32194 R24 2.62788 -0.00072 -0.00038 -0.00172 -0.00211 2.62577 R25 2.04445 0.00003 -0.00040 0.00036 -0.00004 2.04441 R26 2.04487 0.00017 0.00073 0.00025 0.00098 2.04585 R27 2.63257 0.00022 -0.00274 0.00163 -0.00110 2.63147 R28 2.64931 -0.00019 0.00296 -0.00048 0.00249 2.65180 R29 2.63644 -0.00029 0.00258 -0.00088 0.00169 2.63813 R30 2.04357 0.00001 -0.00065 -0.00008 -0.00073 2.04284 R31 2.62191 0.00004 -0.00157 0.00019 -0.00139 2.62052 R32 2.04759 0.00005 -0.00040 0.00040 0.00001 2.04760 R33 2.63454 -0.00047 0.00220 -0.00103 0.00116 2.63570 R34 2.04741 0.00005 -0.00041 0.00040 -0.00001 2.04740 R35 2.62127 0.00024 -0.00188 0.00060 -0.00127 2.62000 R36 2.04778 0.00003 -0.00019 0.00015 -0.00004 2.04774 R37 2.04671 -0.00009 -0.00011 0.00021 0.00010 2.04681 R38 1.82093 0.00006 0.00080 -0.00065 0.00015 1.82108 A1 1.91367 -0.00075 -0.01178 -0.00876 -0.02054 1.89314 A2 1.95572 0.00031 0.01003 -0.00188 0.00822 1.96394 A3 1.84362 -0.00004 0.01619 -0.00835 0.00785 1.85147 A4 1.96240 0.00018 0.00786 0.00395 0.01181 1.97421 A5 1.91090 0.00010 -0.00934 0.00955 0.00025 1.91116 A6 1.87290 0.00021 -0.01293 0.00547 -0.00750 1.86540 A7 2.08803 -0.00123 -0.00301 -0.00065 -0.00379 2.08424 A8 2.12317 0.00116 0.00264 0.00067 0.00320 2.12638 A9 2.07119 0.00007 0.00018 0.00006 0.00020 2.07139 A10 2.10442 0.00008 0.00006 0.00038 0.00048 2.10489 A11 2.08471 -0.00003 0.00052 0.00012 0.00063 2.08534 A12 2.09398 -0.00006 -0.00061 -0.00048 -0.00109 2.09289 A13 2.10175 -0.00020 0.00046 -0.00096 -0.00050 2.10125 A14 2.08604 0.00015 -0.00131 0.00113 -0.00018 2.08586 A15 2.09540 0.00005 0.00085 -0.00017 0.00068 2.09607 A16 2.08387 0.00006 0.00001 0.00017 0.00017 2.08404 A17 2.09939 0.00000 -0.00021 0.00048 0.00027 2.09966 A18 2.09992 -0.00006 0.00023 -0.00067 -0.00044 2.09948 A19 2.09740 0.00015 -0.00059 0.00091 0.00034 2.09774 A20 2.09790 -0.00009 -0.00069 -0.00019 -0.00089 2.09702 A21 2.08785 -0.00006 0.00126 -0.00071 0.00054 2.08840 A22 2.10772 -0.00016 -0.00014 -0.00057 -0.00068 2.10704 A23 2.09355 0.00014 -0.00207 0.00184 -0.00026 2.09329 A24 2.08179 0.00002 0.00215 -0.00123 0.00089 2.08268 A25 2.10161 0.00119 0.00288 0.00575 0.00855 2.11016 A26 2.12464 -0.00144 -0.00593 -0.00543 -0.01143 2.11321 A27 2.05686 0.00026 0.00325 -0.00027 0.00295 2.05981 A28 2.12039 -0.00027 -0.00339 -0.00016 -0.00355 2.11684 A29 2.09492 -0.00031 -0.00994 -0.00073 -0.01070 2.08423 A30 2.06765 0.00058 0.01314 0.00096 0.01406 2.08171 A31 2.08166 0.00010 0.00110 0.00028 0.00138 2.08304 A32 2.10380 -0.00005 -0.00025 -0.00017 -0.00042 2.10338 A33 2.09770 -0.00005 -0.00086 -0.00009 -0.00095 2.09675 A34 2.10521 0.00012 0.00060 0.00019 0.00078 2.10599 A35 2.08902 0.00001 0.00041 0.00018 0.00060 2.08962 A36 2.08893 -0.00013 -0.00102 -0.00037 -0.00138 2.08755 A37 2.08235 -0.00017 -0.00091 -0.00043 -0.00135 2.08100 A38 2.09834 0.00004 0.00070 -0.00029 0.00041 2.09875 A39 2.10245 0.00013 0.00019 0.00075 0.00094 2.10339 A40 2.11985 -0.00004 -0.00071 0.00038 -0.00032 2.11953 A41 2.09651 -0.00008 0.00229 -0.00118 0.00111 2.09762 A42 2.06680 0.00012 -0.00161 0.00081 -0.00080 2.06600 A43 2.15754 -0.00037 0.00126 0.00093 0.00210 2.15965 A44 2.05646 0.00069 -0.00379 0.00131 -0.00257 2.05389 A45 2.06825 -0.00032 0.00122 -0.00238 -0.00121 2.06704 A46 2.10585 0.00017 -0.00137 0.00156 0.00023 2.10607 A47 2.09662 0.00001 0.00154 -0.00034 0.00122 2.09784 A48 2.08070 -0.00018 -0.00026 -0.00119 -0.00144 2.07927 A49 2.10056 0.00004 0.00063 -0.00013 0.00050 2.10106 A50 2.08536 -0.00002 -0.00119 0.00039 -0.00080 2.08457 A51 2.09726 -0.00003 0.00056 -0.00027 0.00029 2.09755 A52 2.08519 -0.00009 0.00040 -0.00057 -0.00018 2.08502 A53 2.09968 0.00005 0.00087 -0.00013 0.00074 2.10042 A54 2.09831 0.00004 -0.00127 0.00070 -0.00057 2.09774 A55 2.09714 0.00007 -0.00076 0.00042 -0.00033 2.09680 A56 2.09618 -0.00004 -0.00039 0.00002 -0.00038 2.09580 A57 2.08987 -0.00003 0.00114 -0.00043 0.00070 2.09057 A58 2.10938 0.00011 -0.00014 0.00110 0.00099 2.11037 A59 2.08157 0.00000 0.00024 -0.00013 0.00010 2.08167 A60 2.09223 -0.00012 -0.00011 -0.00096 -0.00109 2.09114 A61 1.88849 -0.00036 -0.00196 -0.00290 -0.00487 1.88362 D1 -1.44931 0.00010 -0.03011 -0.00308 -0.03320 -1.48251 D2 1.64886 0.00008 -0.04188 -0.00079 -0.04268 1.60618 D3 2.64204 0.00021 -0.03881 -0.00025 -0.03899 2.60306 D4 -0.54297 0.00019 -0.05058 0.00204 -0.04846 -0.59144 D5 0.60816 -0.00018 -0.03804 -0.00087 -0.03899 0.56918 D6 -2.57686 -0.00020 -0.04981 0.00141 -0.04846 -2.62532 D7 2.35845 -0.00027 -0.20221 -0.00630 -0.20842 2.15003 D8 -0.79703 -0.00016 -0.18843 -0.00201 -0.19040 -0.98743 D9 -1.73674 -0.00030 -0.19229 -0.01252 -0.20480 -1.94154 D10 1.39097 -0.00019 -0.17852 -0.00823 -0.18679 1.20418 D11 0.34337 0.00014 -0.20976 0.00326 -0.20652 0.13685 D12 -2.81211 0.00025 -0.19598 0.00755 -0.18851 -3.00061 D13 2.12368 -0.00025 0.16206 0.00193 0.16405 2.28773 D14 -1.06507 -0.00019 0.13376 -0.00156 0.13230 -0.93277 D15 -0.04119 0.00037 0.16399 0.01197 0.17588 0.13469 D16 3.05325 0.00043 0.13569 0.00848 0.14413 -3.08581 D17 -2.14336 0.00000 0.17936 -0.00588 0.17344 -1.96992 D18 0.95108 0.00006 0.15106 -0.00937 0.14169 1.09277 D19 2.68574 0.00035 -0.13258 0.00703 -0.12555 2.56019 D20 -1.53812 -0.00050 -0.14212 -0.00302 -0.14525 -1.68337 D21 0.59641 -0.00010 -0.14629 0.01081 -0.13538 0.46103 D22 3.09922 0.00007 -0.00552 -0.00019 -0.00586 3.09336 D23 -0.05588 0.00012 -0.00651 0.00184 -0.00479 -0.06067 D24 -0.00024 0.00006 0.00565 -0.00242 0.00323 0.00300 D25 3.12785 0.00011 0.00466 -0.00039 0.00431 3.13215 D26 -3.09286 -0.00002 0.00608 0.00013 0.00607 -3.08679 D27 0.06571 -0.00005 0.01134 -0.00212 0.00909 0.07480 D28 0.00571 -0.00007 -0.00582 0.00238 -0.00343 0.00228 D29 -3.11890 -0.00010 -0.00057 0.00013 -0.00041 -3.11931 D30 -0.00598 -0.00001 -0.00121 0.00063 -0.00060 -0.00659 D31 3.13502 0.00000 -0.00205 0.00150 -0.00056 3.13446 D32 -3.13400 -0.00006 -0.00023 -0.00141 -0.00170 -3.13569 D33 0.00701 -0.00005 -0.00108 -0.00055 -0.00165 0.00535 D34 0.00670 -0.00005 -0.00313 0.00124 -0.00188 0.00482 D35 -3.13903 -0.00004 0.00241 -0.00226 0.00016 -3.13887 D36 -3.13430 -0.00005 -0.00228 0.00037 -0.00192 -3.13622 D37 0.00316 -0.00005 0.00326 -0.00313 0.00012 0.00328 D38 -0.00125 0.00004 0.00296 -0.00129 0.00168 0.00044 D39 3.13203 0.00004 0.00094 -0.00035 0.00057 3.13261 D40 -3.13870 0.00004 -0.00258 0.00221 -0.00036 -3.13906 D41 -0.00542 0.00004 -0.00460 0.00315 -0.00147 -0.00689 D42 -0.00501 0.00002 0.00157 -0.00054 0.00100 -0.00401 D43 3.11972 0.00005 -0.00368 0.00172 -0.00202 3.11770 D44 -3.13833 0.00002 0.00358 -0.00148 0.00211 -3.13622 D45 -0.01361 0.00005 -0.00167 0.00079 -0.00091 -0.01452 D46 3.11851 0.00007 0.00538 0.00500 0.01050 3.12901 D47 -0.04620 0.00004 -0.00620 0.00871 0.00271 -0.04349 D48 -0.00973 -0.00003 -0.00775 0.00091 -0.00687 -0.01660 D49 3.10875 -0.00005 -0.01933 0.00462 -0.01466 3.09409 D50 -3.11676 -0.00007 -0.00522 -0.00478 -0.00987 -3.12663 D51 0.03200 -0.00001 -0.00211 -0.00607 -0.00807 0.02393 D52 0.01129 0.00005 0.00821 -0.00055 0.00769 0.01898 D53 -3.12313 0.00011 0.01132 -0.00183 0.00948 -3.11365 D54 0.00238 -0.00002 0.00306 -0.00178 0.00129 0.00366 D55 3.13649 0.00001 -0.00000 0.00134 0.00131 3.13780 D56 -3.11645 0.00001 0.01466 -0.00542 0.00938 -3.10707 D57 0.01767 0.00005 0.01160 -0.00230 0.00940 0.02707 D58 0.00379 0.00006 0.00144 0.00230 0.00374 0.00753 D59 3.13752 0.00007 -0.00151 0.00428 0.00275 3.14028 D60 -3.13035 0.00003 0.00449 -0.00081 0.00372 -3.12663 D61 0.00338 0.00004 0.00153 0.00117 0.00273 0.00611 D62 -0.00227 -0.00004 -0.00100 -0.00195 -0.00296 -0.00524 D63 3.12976 -0.00003 -0.00435 0.00130 -0.00304 3.12672 D64 -3.13601 -0.00006 0.00195 -0.00393 -0.00198 -3.13799 D65 -0.00398 -0.00004 -0.00140 -0.00068 -0.00206 -0.00604 D66 -0.00547 -0.00001 -0.00396 0.00107 -0.00287 -0.00834 D67 3.12907 -0.00007 -0.00702 0.00233 -0.00462 3.12445 D68 -3.13748 -0.00003 -0.00060 -0.00218 -0.00279 -3.14027 D69 -0.00294 -0.00009 -0.00365 -0.00093 -0.00454 -0.00748 D70 3.09410 0.00016 -0.02764 0.00115 -0.02651 3.06759 D71 -0.05215 0.00033 -0.03110 0.00649 -0.02463 -0.07678 D72 -0.00004 0.00008 0.00094 0.00456 0.00550 0.00546 D73 3.13690 0.00024 -0.00253 0.00990 0.00738 -3.13891 D74 -3.09457 -0.00014 0.02382 -0.00063 0.02319 -3.07138 D75 0.04778 -0.00009 0.02992 -0.00427 0.02565 0.07343 D76 0.00234 -0.00008 -0.00288 -0.00385 -0.00674 -0.00440 D77 -3.13849 -0.00003 0.00322 -0.00749 -0.00427 3.14042 D78 -0.00263 0.00000 0.00157 -0.00176 -0.00020 -0.00283 D79 -3.14062 0.00001 0.00169 -0.00181 -0.00012 -3.14075 D80 -3.13961 -0.00016 0.00500 -0.00706 -0.00206 3.14151 D81 0.00558 -0.00015 0.00512 -0.00711 -0.00199 0.00359 D82 0.00300 -0.00008 -0.00215 -0.00185 -0.00401 -0.00101 D83 -3.13878 -0.00002 0.00276 -0.00246 0.00031 -3.13848 D84 3.14096 -0.00008 -0.00228 -0.00180 -0.00408 3.13688 D85 -0.00082 -0.00003 0.00264 -0.00240 0.00023 -0.00059 D86 -0.00070 0.00007 0.00022 0.00256 0.00279 0.00208 D87 3.13798 0.00004 -0.00348 0.00436 0.00088 3.13886 D88 3.14107 0.00002 -0.00469 0.00317 -0.00152 3.13955 D89 -0.00343 -0.00001 -0.00839 0.00497 -0.00342 -0.00685 D90 -0.00199 0.00001 0.00233 0.00031 0.00264 0.00066 D91 3.13884 -0.00004 -0.00381 0.00398 0.00017 3.13901 D92 -3.14068 0.00004 0.00603 -0.00149 0.00454 -3.13614 D93 0.00015 -0.00001 -0.00012 0.00218 0.00206 0.00221 Item Value Threshold Converged? Maximum Force 0.001442 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 0.604073 0.001800 NO RMS Displacement 0.162771 0.001200 NO Predicted change in Energy=-1.414255D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023450 0.093507 -0.195198 2 6 0 0.041384 -0.040649 1.333714 3 6 0 1.011975 -0.860465 1.908871 4 6 0 1.129795 -0.955454 3.291503 5 6 0 0.284688 -0.226685 4.121367 6 6 0 -0.684883 0.595029 3.556703 7 6 0 -0.806677 0.685112 2.173643 8 1 0 -1.581043 1.311999 1.749003 9 1 0 -1.355239 1.161819 4.192040 10 1 0 0.379425 -0.299858 5.198162 11 1 0 1.885988 -1.603066 3.719607 12 1 0 1.669769 -1.434963 1.270709 13 6 0 0.974661 1.185398 -0.632732 14 6 0 1.984771 0.905372 -1.552141 15 6 0 2.880438 1.888235 -1.963711 16 6 0 2.768470 3.169375 -1.446011 17 6 0 1.781459 3.474555 -0.519418 18 6 0 0.897439 2.480754 -0.117461 19 1 0 0.143114 2.729923 0.618045 20 1 0 1.708788 4.473077 -0.109437 21 17 0 3.895539 4.417738 -1.957380 22 1 0 3.661814 1.656279 -2.675239 23 1 0 2.092919 -0.100167 -1.931666 24 6 0 -1.453743 0.343231 -0.704931 25 6 0 -1.788768 1.350489 -1.606196 26 6 0 -3.091766 1.465031 -2.094049 27 6 0 -4.073117 0.572701 -1.689463 28 6 0 -3.748271 -0.443106 -0.790608 29 6 0 -2.454414 -0.555754 -0.305356 30 1 0 -2.208505 -1.345147 0.394324 31 1 0 -4.507871 -1.144340 -0.465795 32 1 0 -5.083477 0.660386 -2.070673 33 1 0 -3.330249 2.255910 -2.795264 34 1 0 -1.039627 2.057026 -1.935151 35 8 0 0.393843 -1.181009 -0.726167 36 1 0 -0.095668 -1.337275 -1.541415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536155 0.000000 3 C 2.531654 1.394614 0.000000 4 C 3.819342 2.419596 1.390890 0.000000 5 C 4.339378 2.804427 2.413661 1.390677 0.000000 6 C 3.842626 2.423475 2.777254 2.401538 1.390729 7 C 2.564147 1.396932 2.401335 2.773264 2.411655 8 H 2.773218 2.152764 3.386576 3.856072 3.387715 9 H 4.707739 3.400957 3.860854 3.386621 2.149953 10 H 5.422672 3.887855 3.396150 2.151328 1.083429 11 H 4.674399 3.396497 2.143389 1.083745 2.149418 12 H 2.711475 2.144695 1.081662 2.145952 3.391848 13 C 1.542689 2.498221 3.262927 4.472912 5.007145 14 C 2.556046 3.605533 4.005386 5.258759 6.029969 15 C 3.844640 4.759604 5.103273 6.226443 6.945428 16 C 4.338239 5.046595 5.529929 6.491803 6.978401 17 C 3.846336 4.338043 5.028031 5.879861 6.121796 18 C 2.559888 3.032526 3.909333 4.845880 5.066887 19 H 2.764018 2.863320 3.913059 4.658640 4.586375 20 H 4.710481 5.023608 5.745066 6.431996 6.481938 21 Cl 6.096125 6.750039 7.149983 8.004456 8.459318 22 H 4.708931 5.662047 5.862568 6.988152 7.819486 23 H 2.744422 3.856818 4.061554 5.379649 6.318616 24 C 1.538807 2.557116 3.789540 4.932822 5.161404 25 C 2.585975 3.731996 5.008810 6.150028 6.292192 26 C 3.860217 4.881932 6.186436 7.258409 7.272808 27 C 4.343070 5.142462 6.392193 7.363122 7.307204 28 C 3.810086 4.363050 5.488289 6.381352 6.359174 29 C 2.518583 3.029999 4.124501 5.093497 5.216018 30 H 2.681739 2.765171 3.591694 4.437314 4.621452 31 H 4.659991 5.015186 6.015673 6.777628 6.697221 32 H 5.426106 6.192375 7.436686 8.364724 8.242903 33 H 4.729826 5.804357 7.120084 8.200829 8.189679 34 H 2.813442 4.031663 5.243789 6.410876 6.606856 35 O 1.442377 2.380705 2.725484 4.090742 4.941784 36 H 1.965872 3.156959 3.654955 5.000464 5.783181 6 7 8 9 10 6 C 0.000000 7 C 1.391331 0.000000 8 H 2.141244 1.083028 0.000000 9 H 1.083643 2.145249 2.458042 0.000000 10 H 2.151270 3.394808 4.282314 2.481500 0.000000 11 H 3.386375 3.856969 4.939756 4.286413 2.480768 12 H 3.858889 3.382720 4.282797 4.942482 4.286997 13 C 4.544666 3.361428 3.495757 5.357930 6.046455 14 C 5.772664 4.660704 4.876261 6.649590 7.042465 15 C 6.697676 5.670981 5.832762 7.507457 7.895267 16 C 6.601519 5.661725 5.707558 7.267934 7.866902 17 C 5.566801 4.661761 4.596608 6.114365 6.993041 18 C 4.422577 3.373055 3.315502 5.038447 6.021295 19 H 3.725461 2.739204 2.502457 4.180604 5.496625 20 H 5.848889 5.088093 4.926378 6.233409 7.260766 21 Cl 8.123945 7.287570 7.305877 8.717054 9.263938 22 H 7.671839 6.665000 6.868769 8.519085 8.751627 23 H 6.190450 5.087031 5.388834 7.140180 7.335557 24 C 4.337749 2.970146 2.641308 4.965895 6.214546 25 C 5.333368 3.961618 3.361844 5.817481 7.329666 26 C 6.203304 4.903376 4.132161 6.528581 8.266822 27 C 6.245229 5.060223 4.310457 6.505843 8.247780 28 C 5.418596 4.325811 3.771856 5.755795 7.274872 29 C 4.401255 3.224938 2.910614 4.938098 6.195550 30 H 4.010779 3.041883 3.047834 4.629859 5.555797 31 H 5.815594 4.900241 4.416476 6.078889 7.528561 32 H 7.142776 6.025433 5.223176 7.305667 9.143376 33 H 7.078416 5.790152 4.959945 7.343032 9.175429 34 H 5.694184 4.338041 3.797523 6.200280 7.645441 35 O 4.760350 3.651377 4.030103 5.721616 5.989517 36 H 5.483774 4.289201 4.477929 6.380008 6.835485 11 12 13 14 15 11 H 0.000000 12 H 2.464165 0.000000 13 C 5.248705 3.312485 0.000000 14 C 5.838950 3.680336 1.394291 0.000000 15 C 6.743753 4.792790 2.428471 1.391987 0.000000 16 C 7.087917 5.457805 2.795592 2.398157 1.386316 17 C 6.615322 5.226892 2.429815 2.776428 2.410426 18 C 5.690158 4.225677 1.396214 2.392159 2.773446 19 H 5.606433 4.483628 2.154407 3.380886 3.855755 20 H 7.184183 6.067228 3.409048 3.858248 3.390059 21 Cl 8.515665 7.044765 4.553486 4.018951 2.725593 22 H 7.393979 5.393933 3.407983 2.153528 1.081953 23 H 5.851360 3.495131 2.142523 1.080205 2.138914 24 C 5.875237 4.101397 2.571304 3.585685 4.770397 25 C 7.112770 5.291201 2.934524 3.800085 4.713647 26 C 8.245596 6.511818 4.330066 5.135962 5.988598 27 C 8.336842 6.765654 5.193471 6.068569 7.082215 28 C 7.309748 5.881153 4.998304 5.938526 7.123981 29 C 6.011346 4.501764 3.859708 4.836912 6.097858 30 H 5.280995 3.977076 4.194169 5.141704 6.473981 31 H 7.655681 6.423640 5.959338 6.894625 8.125723 32 H 9.339379 7.820592 6.248548 7.091475 8.058722 33 H 9.194801 7.426632 4.935058 5.623055 6.276886 34 H 7.343826 5.460069 2.552134 3.258832 3.923801 35 O 4.708453 2.383274 2.438434 2.750685 4.139435 36 H 5.628140 3.321800 2.887073 3.059053 4.409019 16 17 18 19 20 16 C 0.000000 17 C 1.387768 0.000000 18 C 2.395829 1.389497 0.000000 19 H 3.368373 2.128961 1.082618 0.000000 20 H 2.146857 1.081855 2.151209 2.453396 0.000000 21 Cl 1.757895 2.725190 4.015695 4.854094 2.863535 22 H 2.144417 3.389606 3.855353 4.937578 4.281588 23 H 3.373741 3.856175 3.373672 4.279272 4.937877 24 C 5.134527 4.506233 3.231436 3.161726 5.235631 25 C 4.909422 4.294096 3.272543 3.253037 4.921761 26 C 6.137353 5.501452 4.566437 4.406795 6.002694 27 C 7.321837 6.638209 5.551422 5.268282 7.151212 28 C 7.479805 6.782295 5.530344 5.214910 7.376472 29 C 6.515842 5.850798 4.526655 4.288996 6.531445 30 H 6.966924 6.323312 4.954426 4.710240 7.032119 31 H 8.515521 7.803380 6.517670 6.149494 8.386251 32 H 8.266698 7.579794 6.549820 6.231327 8.032305 33 H 6.312628 5.726616 5.009445 4.892813 6.125471 34 H 3.997272 3.460089 2.689938 2.893177 4.089537 35 O 5.008279 4.862355 3.746016 4.143085 5.837646 36 H 5.340625 5.265149 4.194193 4.611115 6.250345 21 22 23 24 25 21 Cl 0.000000 22 H 2.862797 0.000000 23 H 4.864315 2.469703 0.000000 24 C 6.839959 5.636942 3.778927 0.000000 25 C 6.468592 5.562841 4.156660 1.392512 0.000000 26 C 7.586803 6.781238 5.418225 2.423057 1.396039 27 C 8.851868 7.872423 6.207367 2.807683 2.414568 28 C 9.133290 7.928972 5.961469 2.427041 2.778816 29 C 8.233268 6.922259 4.850843 1.403274 2.401881 30 H 8.717839 7.272648 5.046033 2.151430 3.383004 31 H 10.187189 8.914530 6.841747 3.405547 3.862410 32 H 9.734128 8.822551 7.217923 3.891119 3.398101 33 H 7.588647 7.018754 5.975587 3.398398 2.147052 34 H 5.470769 4.776178 3.803464 2.149889 1.081026 35 O 6.717419 4.746442 2.346978 2.395273 3.456403 36 H 7.015905 4.936151 2.544139 2.316932 3.177241 26 27 28 29 30 26 C 0.000000 27 C 1.386720 0.000000 28 C 2.402279 1.394751 0.000000 29 C 2.772943 2.410262 1.386443 0.000000 30 H 3.856067 3.390735 2.142106 1.083128 0.000000 31 H 3.386057 2.152813 1.083616 2.142162 2.463171 32 H 2.148235 1.083438 2.153842 3.392243 4.285305 33 H 1.083543 2.146588 3.387931 3.856447 4.939574 34 H 2.141724 3.386095 3.859714 3.388874 4.285733 35 O 4.584986 4.894606 4.207821 2.946285 2.838073 36 H 4.139436 4.414752 3.834678 2.775302 2.865524 31 32 33 34 35 31 H 0.000000 32 H 2.482739 0.000000 33 H 4.286598 2.478818 0.000000 34 H 4.943325 4.280384 2.454852 0.000000 35 O 4.908761 5.932914 5.473795 3.741837 0.000000 36 H 4.545516 5.398982 4.994560 3.545048 0.963675 36 36 H 0.000000 Stoichiometry C19H15ClO Framework group C1[X(C19H15ClO)] Deg. of freedom 102 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 0.706146 0.004072 0.730232 2 6 0 1.280772 -1.313020 0.187235 3 6 0 1.209241 -2.465554 0.969218 4 6 0 1.669814 -3.683183 0.479496 5 6 0 2.202019 -3.770007 -0.802378 6 6 0 2.275506 -2.626269 -1.590154 7 6 0 1.820478 -1.407119 -1.097787 8 1 0 1.904849 -0.521035 -1.714786 9 1 0 2.695649 -2.678507 -2.587667 10 1 0 2.558028 -4.719735 -1.183286 11 1 0 1.611799 -4.566431 1.104804 12 1 0 0.801790 -2.405774 1.969420 13 6 0 -0.804721 0.042428 0.420877 14 6 0 -1.740871 0.202157 1.441739 15 6 0 -3.105150 0.252734 1.170054 16 6 0 -3.541667 0.137723 -0.140708 17 6 0 -2.634198 -0.035362 -1.176296 18 6 0 -1.276105 -0.086417 -0.887025 19 1 0 -0.581531 -0.238058 -1.703501 20 1 0 -2.983076 -0.138147 -2.195182 21 17 0 -5.262454 0.198261 -0.494858 22 1 0 -3.820963 0.373552 1.972324 23 1 0 -1.403879 0.259549 2.466427 24 6 0 1.461709 1.237622 0.205439 25 6 0 0.834281 2.354360 -0.340748 26 6 0 1.576480 3.475345 -0.716854 27 6 0 2.952792 3.494084 -0.548306 28 6 0 3.591731 2.383107 0.001981 29 6 0 2.854432 1.269524 0.374201 30 1 0 3.356296 0.408708 0.798812 31 1 0 4.667045 2.385980 0.135833 32 1 0 3.527876 4.365490 -0.837731 33 1 0 1.067657 4.333736 -1.139146 34 1 0 -0.237574 2.361526 -0.481074 35 8 0 0.904437 -0.032228 2.158453 36 1 0 1.066126 0.869184 2.458424 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3634700 0.2080651 0.1553006 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 707 symmetry adapted cartesian basis functions of A symmetry. There are 665 symmetry adapted basis functions of A symmetry. 665 basis functions, 1019 primitive gaussians, 707 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1668.2923704070 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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. One-electron integrals computed using PRISM. NBasis= 665 RedAO= T EigKep= 1.09D-06 NBF= 665 NBsUse= 660 1.00D-06 EigRej= 8.59D-07 NBFU= 660 Initial guess from the checkpoint file: "/scratch/webmo-13362/672912/Gau-10999.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999788 -0.012935 -0.001641 0.015906 Ang= -2.36 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. SCF Done: E(RB3LYP) = -1268.72712573 A.U. after 15 cycles NFock= 15 Conv=0.42D-08 -V/T= 2.0036 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 -0.000492729 0.000564904 -0.000499797 2 6 -0.001213256 0.001696403 0.001032992 3 6 0.000515977 -0.000695583 0.001034191 4 6 0.000198086 -0.000129624 -0.000782232 5 6 -0.000449225 0.000614488 -0.000081851 6 6 0.000434418 -0.000489546 0.000373085 7 6 0.000820045 -0.000789655 -0.000858433 8 1 0.000011266 0.000095103 0.000226370 9 1 -0.000033004 0.000061411 0.000019838 10 1 -0.000110844 -0.000056234 0.000060477 11 1 0.000022589 0.000048062 0.000085766 12 1 -0.000054960 0.000086550 0.000064780 13 6 0.000024600 -0.000571841 -0.001580406 14 6 -0.000431011 0.000139193 0.001295687 15 6 0.000239193 0.000785877 0.000454466 16 6 0.000232412 -0.000961796 -0.000584673 17 6 -0.000622476 -0.000536383 0.000744863 18 6 0.000299493 0.001233737 0.000198926 19 1 -0.000063069 -0.000033794 -0.000259804 20 1 0.000022575 0.000069118 -0.000081738 21 17 -0.000023606 0.000090917 -0.000071654 22 1 0.000037817 -0.000064120 -0.000000968 23 1 -0.000591120 -0.000316822 -0.000793137 24 6 -0.000389156 -0.001649863 0.001843175 25 6 -0.000802307 0.000515951 -0.000378333 26 6 0.001184805 0.000215919 0.000070735 27 6 -0.000094419 -0.001000379 0.000513287 28 6 -0.000622812 0.000719898 -0.000644332 29 6 0.000599323 0.000553803 -0.000298435 30 1 -0.000171027 0.000004605 -0.000215103 31 1 0.000034052 -0.000117092 -0.000064182 32 1 -0.000074848 0.000156585 0.000100362 33 1 -0.000024689 0.000062018 0.000020794 34 1 0.000390664 0.000003860 -0.000290926 35 8 0.000643053 -0.000431246 -0.000616956 36 1 0.000554193 0.000125573 -0.000036832 ------------------------------------------------------------------- Cartesian Forces: Max 0.001843175 RMS 0.000583715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002170509 RMS 0.000374973 Search for a local minimum. Step number 11 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 DE= -1.61D-05 DEPred=-1.41D-04 R= 1.14D-01 Trust test= 1.14D-01 RLast= 6.73D-01 DXMaxT set to 1.77D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00100 0.00304 0.00572 0.01116 0.01674 Eigenvalues --- 0.01813 0.02109 0.02476 0.02705 0.02813 Eigenvalues --- 0.02821 0.02825 0.02827 0.02839 0.02842 Eigenvalues --- 0.02844 0.02846 0.02853 0.02859 0.02861 Eigenvalues --- 0.02861 0.02862 0.02864 0.02866 0.02867 Eigenvalues --- 0.02868 0.02870 0.02874 0.02877 0.02882 Eigenvalues --- 0.03048 0.06566 0.08405 0.10723 0.15396 Eigenvalues --- 0.15830 0.15963 0.15977 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16012 0.16013 0.16041 0.16151 0.17393 Eigenvalues --- 0.18464 0.21751 0.21998 0.22001 0.22018 Eigenvalues --- 0.22059 0.22859 0.23057 0.23614 0.23740 Eigenvalues --- 0.24140 0.24997 0.26656 0.26859 0.28088 Eigenvalues --- 0.30464 0.32187 0.32864 0.33240 0.33242 Eigenvalues --- 0.33244 0.33247 0.33251 0.33258 0.33267 Eigenvalues --- 0.33308 0.33390 0.33467 0.33499 0.33591 Eigenvalues --- 0.33740 0.34414 0.43413 0.50327 0.50332 Eigenvalues --- 0.50433 0.50604 0.50650 0.50901 0.54460 Eigenvalues --- 0.55567 0.55869 0.56378 0.56387 0.56559 Eigenvalues --- 0.56656 0.56756 0.56793 0.56867 0.57192 Eigenvalues --- 0.58369 0.60572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.48237836D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.56941 -0.12340 0.77059 -0.41628 0.09915 RFO-DIIS coefs: 0.03231 0.04381 0.02442 Iteration 1 RMS(Cart)= 0.13823167 RMS(Int)= 0.00487816 Iteration 2 RMS(Cart)= 0.00839627 RMS(Int)= 0.00003753 Iteration 3 RMS(Cart)= 0.00002760 RMS(Int)= 0.00003421 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90291 0.00114 0.00053 0.00144 0.00197 2.90488 R2 2.91526 -0.00049 -0.00010 0.00018 0.00008 2.91534 R3 2.90792 -0.00033 0.00037 -0.00081 -0.00044 2.90748 R4 2.72570 0.00086 -0.00000 0.00120 0.00120 2.72690 R5 2.63544 0.00099 0.00276 0.00071 0.00347 2.63891 R6 2.63982 -0.00106 -0.00307 -0.00092 -0.00400 2.63582 R7 2.62840 -0.00052 -0.00201 -0.00022 -0.00223 2.62617 R8 2.04404 -0.00012 0.00024 -0.00036 -0.00012 2.04392 R9 2.62800 0.00020 0.00168 0.00007 0.00177 2.62976 R10 2.04798 0.00002 0.00006 0.00003 0.00009 2.04807 R11 2.62810 -0.00067 -0.00201 -0.00038 -0.00239 2.62571 R12 2.04738 0.00005 0.00017 0.00006 0.00023 2.04762 R13 2.62924 0.00021 0.00203 -0.00008 0.00195 2.63118 R14 2.04779 0.00006 0.00011 0.00007 0.00018 2.04797 R15 2.04663 -0.00004 -0.00052 0.00033 -0.00019 2.04644 R16 2.63483 -0.00102 0.00055 -0.00093 -0.00039 2.63444 R17 2.63846 0.00059 -0.00041 0.00072 0.00030 2.63877 R18 2.63048 0.00009 -0.00156 0.00022 -0.00134 2.62913 R19 2.04129 0.00052 0.00170 0.00049 0.00219 2.04348 R20 2.61976 -0.00073 0.00044 -0.00073 -0.00029 2.61947 R21 2.04460 0.00004 0.00001 0.00005 0.00006 2.04465 R22 2.62250 0.00050 -0.00096 0.00045 -0.00050 2.62200 R23 3.32194 0.00007 -0.00041 0.00021 -0.00020 3.32174 R24 2.62577 -0.00074 0.00089 -0.00066 0.00023 2.62599 R25 2.04441 0.00003 0.00011 0.00003 0.00014 2.04455 R26 2.04585 -0.00014 -0.00034 -0.00033 -0.00067 2.04518 R27 2.63147 0.00053 0.00168 0.00037 0.00202 2.63348 R28 2.65180 -0.00057 -0.00274 -0.00034 -0.00311 2.64870 R29 2.63813 -0.00091 -0.00204 -0.00065 -0.00270 2.63544 R30 2.04284 0.00036 0.00056 0.00044 0.00100 2.04384 R31 2.62052 0.00043 0.00158 0.00028 0.00188 2.62241 R32 2.04760 0.00004 0.00013 0.00004 0.00017 2.04777 R33 2.63570 -0.00072 -0.00190 -0.00052 -0.00240 2.63330 R34 2.04740 0.00005 0.00012 0.00006 0.00017 2.04757 R35 2.62000 0.00053 0.00179 0.00038 0.00217 2.62217 R36 2.04774 0.00003 0.00014 0.00004 0.00019 2.04793 R37 2.04681 -0.00018 -0.00025 -0.00024 -0.00049 2.04632 R38 1.82108 -0.00027 0.00018 -0.00023 -0.00005 1.82103 A1 1.89314 0.00028 0.01278 0.00048 0.01324 1.90637 A2 1.96394 0.00005 -0.00359 -0.00114 -0.00476 1.95918 A3 1.85147 0.00021 -0.01003 0.00289 -0.00713 1.84434 A4 1.97421 -0.00044 -0.00952 -0.00130 -0.01083 1.96337 A5 1.91116 -0.00080 0.00077 -0.00299 -0.00227 1.90889 A6 1.86540 0.00071 0.00951 0.00226 0.01178 1.87718 A7 2.08424 -0.00003 -0.00407 0.00146 -0.00254 2.08170 A8 2.12638 0.00035 0.00424 -0.00108 0.00323 2.12960 A9 2.07139 -0.00031 -0.00001 -0.00028 -0.00026 2.07113 A10 2.10489 0.00011 0.00031 0.00010 0.00039 2.10529 A11 2.08534 -0.00006 -0.00082 0.00007 -0.00074 2.08460 A12 2.09289 -0.00005 0.00051 -0.00015 0.00036 2.09325 A13 2.10125 -0.00009 -0.00054 -0.00010 -0.00064 2.10061 A14 2.08586 0.00013 0.00096 0.00029 0.00125 2.08711 A15 2.09607 -0.00004 -0.00042 -0.00019 -0.00060 2.09547 A16 2.08404 -0.00007 0.00011 -0.00011 0.00001 2.08405 A17 2.09966 0.00009 -0.00025 0.00025 -0.00000 2.09965 A18 2.09948 -0.00002 0.00014 -0.00015 -0.00001 2.09947 A19 2.09774 0.00016 0.00038 0.00016 0.00053 2.09827 A20 2.09702 -0.00006 0.00037 -0.00001 0.00036 2.09737 A21 2.08840 -0.00011 -0.00074 -0.00014 -0.00088 2.08752 A22 2.10704 0.00019 -0.00026 0.00024 -0.00002 2.10702 A23 2.09329 0.00014 0.00111 0.00015 0.00127 2.09456 A24 2.08268 -0.00033 -0.00079 -0.00039 -0.00117 2.08151 A25 2.11016 -0.00081 -0.00279 -0.00127 -0.00402 2.10614 A26 2.11321 0.00054 0.00429 0.00102 0.00535 2.11856 A27 2.05981 0.00027 -0.00159 0.00024 -0.00133 2.05848 A28 2.11684 -0.00001 0.00206 -0.00004 0.00201 2.11885 A29 2.08423 -0.00011 0.00800 -0.00093 0.00707 2.09130 A30 2.08171 0.00013 -0.00993 0.00108 -0.00885 2.07286 A31 2.08304 -0.00006 -0.00092 -0.00003 -0.00095 2.08209 A32 2.10338 -0.00002 0.00033 -0.00007 0.00025 2.10363 A33 2.09675 0.00008 0.00060 0.00012 0.00071 2.09746 A34 2.10599 0.00013 -0.00006 0.00017 0.00011 2.10610 A35 2.08962 -0.00002 -0.00064 0.00005 -0.00059 2.08902 A36 2.08755 -0.00011 0.00071 -0.00020 0.00050 2.08805 A37 2.08100 -0.00006 0.00041 -0.00007 0.00034 2.08134 A38 2.09875 -0.00006 -0.00035 -0.00027 -0.00063 2.09813 A39 2.10339 0.00012 -0.00006 0.00036 0.00030 2.10369 A40 2.11953 -0.00027 0.00016 -0.00024 -0.00009 2.11944 A41 2.09762 0.00007 -0.00191 0.00019 -0.00172 2.09590 A42 2.06600 0.00020 0.00175 0.00005 0.00180 2.06780 A43 2.15965 -0.00205 -0.00341 -0.00361 -0.00677 2.15288 A44 2.05389 0.00217 0.00444 0.00381 0.00850 2.06239 A45 2.06704 -0.00013 0.00007 -0.00027 -0.00008 2.06696 A46 2.10607 0.00018 0.00037 0.00034 0.00065 2.10672 A47 2.09784 -0.00019 -0.00060 -0.00034 -0.00090 2.09694 A48 2.07927 0.00001 0.00021 0.00001 0.00026 2.07952 A49 2.10106 -0.00005 -0.00029 -0.00012 -0.00042 2.10064 A50 2.08457 0.00003 0.00062 0.00004 0.00065 2.08522 A51 2.09755 0.00002 -0.00032 0.00009 -0.00024 2.09732 A52 2.08502 -0.00001 -0.00032 -0.00004 -0.00034 2.08468 A53 2.10042 -0.00004 -0.00038 -0.00005 -0.00045 2.09998 A54 2.09774 0.00006 0.00070 0.00010 0.00079 2.09853 A55 2.09680 0.00009 0.00056 0.00015 0.00070 2.09750 A56 2.09580 -0.00000 0.00033 -0.00002 0.00031 2.09611 A57 2.09057 -0.00008 -0.00089 -0.00013 -0.00101 2.08956 A58 2.11037 -0.00008 -0.00040 -0.00005 -0.00051 2.10985 A59 2.08167 0.00021 -0.00021 0.00056 0.00038 2.08205 A60 2.09114 -0.00013 0.00061 -0.00051 0.00013 2.09128 A61 1.88362 0.00028 0.00280 0.00050 0.00330 1.88693 D1 -1.48251 0.00010 0.04857 -0.00118 0.04738 -1.43514 D2 1.60618 0.00009 0.05691 0.00113 0.05802 1.66420 D3 2.60306 0.00042 0.05392 0.00096 0.05488 2.65794 D4 -0.59144 0.00042 0.06226 0.00327 0.06552 -0.52592 D5 0.56918 -0.00059 0.05040 -0.00291 0.04753 0.61670 D6 -2.62532 -0.00059 0.05874 -0.00060 0.05817 -2.56715 D7 2.15003 0.00007 0.16722 -0.00016 0.16703 2.31706 D8 -0.98743 0.00019 0.15538 0.00333 0.15870 -0.82873 D9 -1.94154 0.00004 0.16533 -0.00221 0.16311 -1.77844 D10 1.20418 0.00016 0.15349 0.00128 0.15477 1.35896 D11 0.13685 0.00010 0.17170 -0.00225 0.16947 0.30631 D12 -3.00061 0.00022 0.15986 0.00125 0.16114 -2.83948 D13 2.28773 -0.00024 -0.15316 -0.00175 -0.15491 2.13281 D14 -0.93277 -0.00031 -0.12103 -0.00271 -0.12374 -1.05651 D15 0.13469 -0.00031 -0.16000 -0.00049 -0.16047 -0.02579 D16 -3.08581 -0.00039 -0.12786 -0.00144 -0.12930 3.06807 D17 -1.96992 0.00047 -0.16147 0.00250 -0.15897 -2.12889 D18 1.09277 0.00040 -0.12934 0.00155 -0.12780 0.96497 D19 2.56019 0.00044 0.12542 -0.00159 0.12384 2.68403 D20 -1.68337 0.00048 0.13531 -0.00097 0.13436 -1.54901 D21 0.46103 -0.00009 0.13008 -0.00292 0.12712 0.58815 D22 3.09336 -0.00002 0.00915 0.00032 0.00956 3.10292 D23 -0.06067 0.00003 0.00966 0.00173 0.01146 -0.04921 D24 0.00300 -0.00004 0.00107 -0.00189 -0.00084 0.00216 D25 3.13215 0.00001 0.00157 -0.00048 0.00106 3.13322 D26 -3.08679 -0.00000 -0.00877 -0.00131 -0.01001 -3.09680 D27 0.07480 -0.00003 -0.01466 -0.00086 -0.01545 0.05935 D28 0.00228 0.00000 -0.00053 0.00103 0.00050 0.00278 D29 -3.11931 -0.00003 -0.00642 0.00149 -0.00494 -3.12426 D30 -0.00659 0.00005 -0.00057 0.00143 0.00087 -0.00572 D31 3.13446 0.00004 0.00003 0.00113 0.00116 3.13562 D32 -3.13569 -0.00000 -0.00107 0.00001 -0.00103 -3.13672 D33 0.00535 -0.00001 -0.00047 -0.00029 -0.00074 0.00461 D34 0.00482 -0.00002 -0.00047 -0.00007 -0.00055 0.00427 D35 -3.13887 -0.00006 -0.00102 -0.00126 -0.00229 -3.14115 D36 -3.13622 -0.00001 -0.00108 0.00023 -0.00084 -3.13706 D37 0.00328 -0.00005 -0.00163 -0.00096 -0.00258 0.00070 D38 0.00044 -0.00002 0.00101 -0.00078 0.00022 0.00065 D39 3.13261 0.00001 0.00217 -0.00058 0.00160 3.13420 D40 -3.13906 0.00003 0.00156 0.00040 0.00195 -3.13711 D41 -0.00689 0.00006 0.00272 0.00061 0.00333 -0.00356 D42 -0.00401 0.00003 -0.00051 0.00030 -0.00020 -0.00421 D43 3.11770 0.00006 0.00535 -0.00015 0.00523 3.12294 D44 -3.13622 -0.00000 -0.00167 0.00009 -0.00158 -3.13780 D45 -0.01452 0.00003 0.00419 -0.00035 0.00385 -0.01066 D46 3.12901 0.00026 -0.00645 0.00495 -0.00153 3.12747 D47 -0.04349 0.00055 0.00002 0.00895 0.00891 -0.03458 D48 -0.01660 0.00014 0.00496 0.00156 0.00653 -0.01006 D49 3.09409 0.00043 0.01143 0.00556 0.01698 3.11107 D50 -3.12663 -0.00025 0.00658 -0.00480 0.00174 -3.12489 D51 0.02393 -0.00025 0.00668 -0.00424 0.00242 0.02635 D52 0.01898 -0.00013 -0.00495 -0.00140 -0.00636 0.01262 D53 -3.11365 -0.00012 -0.00484 -0.00084 -0.00569 -3.11933 D54 0.00366 -0.00008 -0.00191 -0.00102 -0.00293 0.00073 D55 3.13780 0.00005 -0.00070 0.00082 0.00012 3.13792 D56 -3.10707 -0.00037 -0.00854 -0.00498 -0.01355 -3.12062 D57 0.02707 -0.00024 -0.00732 -0.00314 -0.01049 0.01658 D58 0.00753 0.00001 -0.00132 0.00027 -0.00106 0.00647 D59 3.14028 0.00013 -0.00002 0.00197 0.00196 -3.14095 D60 -3.12663 -0.00012 -0.00253 -0.00156 -0.00410 -3.13074 D61 0.00611 -0.00000 -0.00123 0.00015 -0.00109 0.00502 D62 -0.00524 0.00001 0.00135 -0.00011 0.00124 -0.00399 D63 3.12672 0.00009 0.00189 0.00104 0.00293 3.12965 D64 -3.13799 -0.00011 0.00005 -0.00181 -0.00176 -3.13975 D65 -0.00604 -0.00003 0.00060 -0.00067 -0.00008 -0.00611 D66 -0.00834 0.00006 0.00186 0.00070 0.00255 -0.00578 D67 3.12445 0.00005 0.00174 0.00015 0.00187 3.12632 D68 -3.14027 -0.00002 0.00131 -0.00045 0.00087 -3.13940 D69 -0.00748 -0.00003 0.00119 -0.00100 0.00019 -0.00730 D70 3.06759 0.00012 0.03140 -0.00003 0.03141 3.09901 D71 -0.07678 0.00018 0.03480 0.00179 0.03663 -0.04015 D72 0.00546 0.00010 -0.00096 0.00076 -0.00020 0.00526 D73 -3.13891 0.00016 0.00244 0.00258 0.00501 -3.13389 D74 -3.07138 0.00008 -0.02812 0.00048 -0.02760 -3.09898 D75 0.07343 0.00002 -0.02847 -0.00019 -0.02864 0.04479 D76 -0.00440 -0.00009 0.00226 -0.00059 0.00167 -0.00273 D77 3.14042 -0.00014 0.00191 -0.00126 0.00063 3.14105 D78 -0.00283 -0.00002 -0.00053 -0.00007 -0.00060 -0.00343 D79 -3.14075 -0.00006 0.00002 -0.00044 -0.00042 -3.14117 D80 3.14151 -0.00009 -0.00390 -0.00187 -0.00576 3.13575 D81 0.00359 -0.00012 -0.00334 -0.00224 -0.00558 -0.00199 D82 -0.00101 -0.00006 0.00077 -0.00081 -0.00005 -0.00106 D83 -3.13848 -0.00008 -0.00038 -0.00120 -0.00158 -3.14005 D84 3.13688 -0.00002 0.00021 -0.00043 -0.00022 3.13665 D85 -0.00059 -0.00005 -0.00094 -0.00082 -0.00176 -0.00234 D86 0.00208 0.00006 0.00053 0.00098 0.00150 0.00358 D87 3.13886 0.00010 0.00101 0.00114 0.00215 3.14102 D88 3.13955 0.00008 0.00167 0.00137 0.00303 -3.14060 D89 -0.00685 0.00012 0.00215 0.00153 0.00368 -0.00317 D90 0.00066 0.00001 -0.00207 -0.00028 -0.00234 -0.00168 D91 3.13901 0.00007 -0.00171 0.00040 -0.00129 3.13772 D92 -3.13614 -0.00003 -0.00255 -0.00044 -0.00299 -3.13913 D93 0.00221 0.00003 -0.00219 0.00024 -0.00195 0.00027 Item Value Threshold Converged? Maximum Force 0.002171 0.000450 NO RMS Force 0.000375 0.000300 NO Maximum Displacement 0.484903 0.001800 NO RMS Displacement 0.139164 0.001200 NO Predicted change in Energy=-1.071302D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010189 0.074957 -0.166645 2 6 0 0.029823 -0.021139 1.367025 3 6 0 1.033478 -0.775810 1.977947 4 6 0 1.123630 -0.844616 3.363022 5 6 0 0.216568 -0.155022 4.161947 6 6 0 -0.784317 0.599677 3.562552 7 6 0 -0.877926 0.663682 2.174815 8 1 0 -1.674597 1.242424 1.724143 9 1 0 -1.501444 1.136102 4.172851 10 1 0 0.287926 -0.208967 5.241801 11 1 0 1.905940 -1.439881 3.819370 12 1 0 1.739314 -1.318158 1.363532 13 6 0 0.982900 1.159176 -0.633829 14 6 0 1.871613 0.907185 -1.677940 15 6 0 2.762118 1.879322 -2.122461 16 6 0 2.766287 3.124601 -1.513598 17 6 0 1.899834 3.403294 -0.466336 18 6 0 1.019229 2.419350 -0.033412 19 1 0 0.358950 2.645455 0.793753 20 1 0 1.916994 4.374154 0.010845 21 17 0 3.886358 4.360899 -2.067526 22 1 0 3.448175 1.667371 -2.931838 23 1 0 1.889132 -0.067566 -2.145812 24 6 0 -1.434198 0.312525 -0.698594 25 6 0 -1.784866 1.406735 -1.487137 26 6 0 -3.081796 1.541567 -1.981844 27 6 0 -4.043859 0.582527 -1.698228 28 6 0 -3.703320 -0.518671 -0.915164 29 6 0 -2.413585 -0.650869 -0.420677 30 1 0 -2.156211 -1.507104 0.190241 31 1 0 -4.446394 -1.273706 -0.686682 32 1 0 -5.050932 0.687172 -2.084087 33 1 0 -3.332588 2.400257 -2.593413 34 1 0 -1.049126 2.163022 -1.724784 35 8 0 0.425511 -1.213202 -0.649446 36 1 0 0.041080 -1.351738 -1.522165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537198 0.000000 3 C 2.532256 1.396452 0.000000 4 C 3.819648 2.420440 1.389710 0.000000 5 C 4.340624 2.804352 2.413002 1.391611 0.000000 6 C 3.844673 2.422514 2.776205 2.401260 1.389466 7 C 2.565540 1.394816 2.400908 2.773630 2.411823 8 H 2.776385 2.151551 3.386939 3.856389 3.387071 9 H 4.709681 3.399506 3.859901 3.386750 2.149112 10 H 5.424092 3.887902 3.395571 2.152269 1.083552 11 H 4.674890 3.398034 2.143132 1.083791 2.149930 12 H 2.709792 2.145840 1.081596 2.145057 3.391573 13 C 1.542730 2.510959 3.250862 4.473232 5.031288 14 C 2.552997 3.677743 4.111016 5.388839 6.162122 15 C 3.842738 4.822210 5.181821 6.339953 7.078995 16 C 4.338597 5.067732 5.514229 6.498802 7.033407 17 C 3.849133 4.311020 4.918333 5.771586 6.075854 18 C 2.563910 2.982640 3.775555 4.711702 4.987254 19 H 2.768770 2.747306 3.682711 4.400735 4.382657 20 H 4.714725 4.971845 5.583209 6.253165 6.374680 21 Cl 6.096370 6.772833 7.133761 8.013795 8.524508 22 H 4.705566 5.745992 5.992152 7.165114 8.005385 23 H 2.746786 3.974822 4.270731 5.615786 6.526327 24 C 1.538574 2.553717 3.799706 4.937426 5.154463 25 C 2.582017 3.671261 4.971255 6.087033 6.193301 26 C 3.857546 4.831061 6.163251 7.207431 7.176614 27 C 4.344406 5.133719 6.413946 7.372647 7.282642 28 C 3.814695 4.403667 5.556390 6.458217 6.424548 29 C 2.523424 3.092358 4.201339 5.183223 5.306977 30 H 2.689925 2.893381 3.728914 4.611159 4.820026 31 H 4.665752 5.081648 6.113685 6.899955 6.819374 32 H 5.427751 6.182714 7.460596 8.375117 8.213939 33 H 4.725946 5.731845 7.074410 8.115800 8.047413 34 H 2.804853 3.936239 5.165674 6.297025 6.452047 35 O 1.443013 2.375655 2.732057 4.089392 4.930812 36 H 1.968634 3.180886 3.683386 5.029328 5.811373 6 7 8 9 10 6 C 0.000000 7 C 1.392363 0.000000 8 H 2.141371 1.082928 0.000000 9 H 1.083738 2.145717 2.457124 0.000000 10 H 2.150229 3.395163 4.281583 2.480666 0.000000 11 H 3.385739 3.857388 4.940139 4.286128 2.481215 12 H 3.857783 3.381688 4.282687 4.941475 4.286934 13 C 4.587560 3.405388 3.553766 5.410792 6.072712 14 C 5.883135 4.739512 4.925663 6.757342 7.185867 15 C 6.821588 5.761448 5.906475 7.639456 8.044559 16 C 6.689494 5.739407 5.809217 7.382639 7.930345 17 C 5.594360 4.711379 4.716366 6.183114 6.944746 18 C 4.415308 3.399681 3.425034 5.068843 5.938916 19 H 3.627467 2.713783 2.639969 4.142163 5.285631 20 H 5.844517 5.124640 5.063857 6.284345 7.142952 21 Cl 8.225556 7.373280 7.417942 8.852684 9.341234 22 H 7.825027 6.767602 6.935527 8.675112 8.961930 23 H 6.338608 5.182581 5.421512 7.271198 7.560468 24 C 4.319973 2.947749 2.606177 4.941030 6.206928 25 C 5.210739 3.845069 3.217371 5.673538 7.223957 26 C 6.075022 4.785973 3.975429 6.367274 8.160909 27 C 6.188757 5.003017 4.214438 6.421829 8.219174 28 C 5.460881 4.350722 3.766048 5.785709 7.343989 29 C 4.481572 3.289813 2.954812 5.012560 6.289443 30 H 4.206317 3.207002 3.185076 4.824566 5.759967 31 H 5.914082 4.967454 4.452622 6.172112 7.661224 32 H 7.077867 5.962615 5.119625 7.207613 9.109067 33 H 6.901571 5.637115 4.767683 7.122746 9.017026 34 H 5.519972 4.181411 3.624060 6.003437 7.479796 35 O 4.742483 3.632918 4.009299 5.699731 5.977810 36 H 5.508506 4.309773 4.495746 6.403274 6.864262 11 12 13 14 15 11 H 0.000000 12 H 2.464491 0.000000 13 C 5.238137 3.270902 0.000000 14 C 5.977484 3.770970 1.394087 0.000000 15 C 6.859701 4.839645 2.429044 1.391276 0.000000 16 C 7.072145 5.391722 2.795954 2.396744 1.386164 17 C 6.467120 5.066191 2.429998 2.774768 2.410140 18 C 5.524839 4.054497 1.396374 2.391166 2.773701 19 H 5.313897 4.235597 2.153214 3.379201 3.855708 20 H 6.950394 5.853525 3.409431 3.856673 3.389604 21 Cl 8.498626 6.973783 4.553744 4.017352 2.724914 22 H 7.590277 5.503071 3.408326 2.153065 1.081983 23 H 6.121023 3.728528 2.147613 1.081365 2.133781 24 C 5.885527 4.121003 2.561908 3.498732 4.700140 25 C 7.062880 5.288781 2.906879 3.695374 4.615413 26 C 8.211006 6.527838 4.299432 5.003105 5.855355 27 C 8.362662 6.814108 5.170471 5.924408 6.941395 28 C 7.397853 5.954318 4.985477 5.804720 7.000702 29 C 6.104000 4.568943 3.854582 4.729816 6.007149 30 H 5.447583 4.072766 4.200256 5.053935 6.403626 31 H 7.790010 6.516773 5.949700 6.756929 7.997855 32 H 9.368736 7.874952 6.223597 6.937938 7.903571 33 H 9.127575 7.430224 4.899356 5.490998 6.135032 34 H 7.242303 5.425100 2.515356 3.179628 3.842423 35 O 4.713106 2.406071 2.437027 2.764968 4.146469 36 H 5.658397 3.348488 2.825040 2.911675 4.266632 16 17 18 19 20 16 C 0.000000 17 C 1.387504 0.000000 18 C 2.395942 1.389616 0.000000 19 H 3.368786 2.129898 1.082263 0.000000 20 H 2.146301 1.081927 2.151557 2.455370 0.000000 21 Cl 1.757791 2.725270 4.015925 4.855128 2.863249 22 H 2.144737 3.389615 3.855661 4.937609 4.281422 23 H 3.370315 3.855855 3.376939 4.282871 4.937694 24 C 5.120163 4.552204 3.301588 3.299249 5.313249 25 C 4.864643 4.313385 3.316874 3.366428 4.975268 26 C 6.076621 5.529867 4.624424 4.556451 6.081304 27 C 7.271472 6.693412 5.637410 5.463550 7.268365 28 C 7.448985 6.854093 5.631335 5.425324 7.509006 29 C 6.502286 5.919789 4.621735 4.475214 6.647629 30 H 6.970419 6.402702 5.054749 4.892240 7.156282 31 H 8.488325 7.886538 6.628609 6.375174 8.536836 32 H 8.208253 7.635940 6.637211 6.433014 8.156872 33 H 6.235940 5.736618 5.048989 5.016022 6.183570 34 H 3.940381 3.437779 2.684127 2.925483 4.086487 35 O 5.004250 4.849658 3.731948 4.120253 5.820571 36 H 5.240652 5.213450 4.170643 4.630558 6.217315 21 22 23 24 25 21 Cl 0.000000 22 H 2.862540 0.000000 23 H 4.858636 2.461393 0.000000 24 C 6.824340 5.537197 3.644644 0.000000 25 C 6.420803 5.435054 4.013188 1.393580 0.000000 26 C 7.517390 6.599912 5.227459 2.423191 1.394612 27 C 8.792088 7.670022 5.985260 2.807579 2.413903 28 C 9.096228 7.745298 5.743998 2.426254 2.777555 29 C 8.217007 6.785307 4.672227 1.401629 2.401324 30 H 8.720298 7.157779 4.888171 2.149972 3.382595 31 H 10.153337 8.718651 6.612316 3.404349 3.861246 32 H 9.662903 8.597342 6.981256 3.891108 3.397250 33 H 7.498924 6.828646 5.792829 3.398949 2.146248 34 H 5.413606 4.682773 3.712970 2.150741 1.081555 35 O 6.712601 4.758519 2.386164 2.405987 3.528677 36 H 6.907807 4.765552 2.335237 2.371599 3.308244 26 27 28 29 30 26 C 0.000000 27 C 1.387717 0.000000 28 C 2.401808 1.393483 0.000000 29 C 2.773179 2.410643 1.387592 0.000000 30 H 3.856041 3.390588 2.143004 1.082866 0.000000 31 H 3.386050 2.151944 1.083716 2.142661 2.463413 32 H 2.148939 1.083529 2.153253 3.393065 4.285653 33 H 1.083634 2.147418 3.387345 3.856776 4.939642 34 H 2.141036 3.386310 3.858978 3.388278 4.285182 35 O 4.654593 4.929488 4.195263 2.903277 2.730703 36 H 4.281924 4.523173 3.883681 2.780264 2.790082 31 32 33 34 35 31 H 0.000000 32 H 2.482590 0.000000 33 H 4.286513 2.479270 0.000000 34 H 4.942690 4.280384 2.454587 0.000000 35 O 4.872423 5.971687 5.564118 3.837941 0.000000 36 H 4.565253 5.513755 5.158166 3.685531 0.963648 36 36 H 0.000000 Stoichiometry C19H15ClO Framework group C1[X(C19H15ClO)] Deg. of freedom 102 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 0.704818 0.003040 0.738135 2 6 0 1.319675 -1.297202 0.195640 3 6 0 1.221133 -2.466753 0.952290 4 6 0 1.726435 -3.667562 0.468532 5 6 0 2.333018 -3.722138 -0.782731 6 6 0 2.433934 -2.563585 -1.543116 7 6 0 1.932796 -1.359464 -1.055646 8 1 0 2.035320 -0.462554 -1.653789 9 1 0 2.910051 -2.590556 -2.516293 10 1 0 2.726336 -4.658963 -1.159221 11 1 0 1.645801 -4.563956 1.072336 12 1 0 0.755057 -2.431187 1.927666 13 6 0 -0.805861 0.019639 0.425739 14 6 0 -1.732326 0.355738 1.411730 15 6 0 -3.096791 0.391690 1.142306 16 6 0 -3.544524 0.085976 -0.133439 17 6 0 -2.647971 -0.260589 -1.134066 18 6 0 -1.288901 -0.294257 -0.846268 19 1 0 -0.601941 -0.580142 -1.632175 20 1 0 -3.006420 -0.508558 -2.124314 21 17 0 -5.266133 0.129079 -0.485622 22 1 0 -3.803778 0.651141 1.919186 23 1 0 -1.393947 0.576541 2.414774 24 6 0 1.428693 1.254141 0.210915 25 6 0 0.787740 2.268514 -0.497811 26 6 0 1.487572 3.403425 -0.906657 27 6 0 2.835974 3.541037 -0.608943 28 6 0 3.486159 2.535579 0.103875 29 6 0 2.790154 1.405184 0.507852 30 1 0 3.302006 0.625740 1.058375 31 1 0 4.539074 2.631831 0.341667 32 1 0 3.378763 4.423707 -0.925658 33 1 0 0.969234 4.180214 -1.456374 34 1 0 -0.263944 2.184002 -0.735672 35 8 0 0.897529 -0.041346 2.167532 36 1 0 0.922061 0.864695 2.494801 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3636773 0.2080321 0.1554005 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 707 symmetry adapted cartesian basis functions of A symmetry. There are 665 symmetry adapted basis functions of A symmetry. 665 basis functions, 1019 primitive gaussians, 707 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1668.3978403250 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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. One-electron integrals computed using PRISM. NBasis= 665 RedAO= T EigKep= 1.24D-06 NBF= 665 NBsUse= 659 1.00D-06 EigRej= 9.76D-07 NBFU= 659 Initial guess from the checkpoint file: "/scratch/webmo-13362/672912/Gau-10999.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999888 0.010196 0.002123 -0.010706 Ang= 1.71 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. SCF Done: E(RB3LYP) = -1268.72718734 A.U. after 13 cycles NFock= 13 Conv=0.81D-08 -V/T= 2.0036 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 -0.000114329 0.000166806 -0.000210064 2 6 -0.000330302 -0.000006447 -0.000015535 3 6 0.000230489 -0.000070021 0.000211782 4 6 0.000058962 -0.000065209 -0.000302721 5 6 -0.000202384 0.000189522 0.000011646 6 6 0.000173895 -0.000075824 0.000250502 7 6 0.000104417 -0.000128648 -0.000404033 8 1 -0.000029477 -0.000007834 0.000007227 9 1 0.000001886 0.000008252 -0.000012746 10 1 -0.000024293 -0.000016909 -0.000010999 11 1 -0.000008193 0.000017032 -0.000007870 12 1 0.000024219 -0.000013526 -0.000042782 13 6 0.000666459 -0.000418181 -0.000232013 14 6 -0.000296064 -0.000175435 0.000148265 15 6 0.000104182 0.000582143 0.000014002 16 6 0.000152599 -0.000426726 -0.000374251 17 6 -0.000435131 -0.000157346 0.000303253 18 6 0.000235109 0.000475705 0.000085583 19 1 -0.000033155 -0.000026360 0.000069828 20 1 0.000020940 0.000000708 -0.000016331 21 17 0.000039486 0.000040176 0.000030790 22 1 0.000010781 -0.000017393 0.000016288 23 1 0.000106495 0.000154314 0.000257227 24 6 0.000110369 -0.000083875 -0.000045580 25 6 -0.000312613 0.000179679 -0.000180867 26 6 0.000071946 0.000027944 0.000018277 27 6 0.000013888 -0.000123630 -0.000005205 28 6 -0.000049357 0.000089871 -0.000012542 29 6 0.000237026 0.000211695 0.000085619 30 1 0.000028584 -0.000105965 0.000056589 31 1 0.000041597 -0.000015406 -0.000010205 32 1 -0.000001519 0.000024508 0.000033642 33 1 -0.000023238 -0.000007485 0.000008629 34 1 -0.000167358 -0.000156528 -0.000050963 35 8 -0.000160154 -0.000161380 0.000354227 36 1 -0.000245762 0.000091774 -0.000028670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000666459 RMS 0.000183382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000998026 RMS 0.000168740 Search for a local minimum. Step number 12 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -6.16D-05 DEPred=-1.07D-04 R= 5.75D-01 TightC=F SS= 1.41D+00 RLast= 5.97D-01 DXNew= 2.9837D+00 1.7908D+00 Trust test= 5.75D-01 RLast= 5.97D-01 DXMaxT set to 1.79D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00101 0.00286 0.00540 0.01120 0.01640 Eigenvalues --- 0.01762 0.02071 0.02456 0.02725 0.02807 Eigenvalues --- 0.02817 0.02825 0.02827 0.02829 0.02841 Eigenvalues --- 0.02844 0.02847 0.02851 0.02860 0.02861 Eigenvalues --- 0.02862 0.02862 0.02864 0.02867 0.02868 Eigenvalues --- 0.02869 0.02873 0.02876 0.02881 0.02898 Eigenvalues --- 0.02983 0.06617 0.08442 0.11072 0.15283 Eigenvalues --- 0.15787 0.15933 0.15968 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16008 Eigenvalues --- 0.16009 0.16013 0.16030 0.16202 0.17496 Eigenvalues --- 0.18383 0.21980 0.21999 0.22006 0.22039 Eigenvalues --- 0.22066 0.22982 0.23215 0.23575 0.24002 Eigenvalues --- 0.24733 0.25042 0.26968 0.27160 0.28658 Eigenvalues --- 0.30360 0.32571 0.32947 0.33241 0.33242 Eigenvalues --- 0.33244 0.33247 0.33251 0.33258 0.33266 Eigenvalues --- 0.33302 0.33391 0.33467 0.33524 0.33719 Eigenvalues --- 0.33750 0.35867 0.43282 0.50231 0.50392 Eigenvalues --- 0.50432 0.50493 0.50622 0.50969 0.53878 Eigenvalues --- 0.55445 0.55881 0.56354 0.56378 0.56538 Eigenvalues --- 0.56636 0.56763 0.56786 0.56860 0.57081 Eigenvalues --- 0.58071 0.60555 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-7.49939724D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.01832 0.34522 -0.52546 0.22887 -0.01197 RFO-DIIS coefs: -0.08969 0.06796 -0.08513 0.05186 Iteration 1 RMS(Cart)= 0.04322091 RMS(Int)= 0.00048298 Iteration 2 RMS(Cart)= 0.00081412 RMS(Int)= 0.00000828 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000828 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90488 -0.00030 0.00036 0.00008 0.00043 2.90532 R2 2.91534 0.00030 -0.00022 0.00033 0.00012 2.91545 R3 2.90748 0.00009 0.00029 -0.00085 -0.00056 2.90693 R4 2.72690 -0.00017 0.00053 -0.00021 0.00032 2.72722 R5 2.63891 0.00014 -0.00005 0.00001 -0.00004 2.63887 R6 2.63582 -0.00029 0.00043 -0.00048 -0.00005 2.63577 R7 2.62617 -0.00022 0.00040 -0.00045 -0.00005 2.62612 R8 2.04392 0.00005 -0.00011 0.00017 0.00006 2.04398 R9 2.62976 0.00017 -0.00017 0.00008 -0.00009 2.62968 R10 2.04807 -0.00002 -0.00016 0.00016 0.00000 2.04807 R11 2.62571 -0.00017 0.00045 -0.00052 -0.00007 2.62564 R12 2.04762 -0.00001 -0.00015 0.00017 0.00002 2.04763 R13 2.63118 0.00015 -0.00023 0.00006 -0.00017 2.63101 R14 2.04797 -0.00000 -0.00015 0.00021 0.00006 2.04803 R15 2.04644 0.00001 -0.00015 0.00018 0.00003 2.04647 R16 2.63444 -0.00028 -0.00059 -0.00057 -0.00116 2.63328 R17 2.63877 0.00031 0.00071 0.00021 0.00092 2.63968 R18 2.62913 0.00030 0.00087 0.00009 0.00096 2.63009 R19 2.04348 -0.00025 -0.00050 -0.00000 -0.00050 2.04298 R20 2.61947 -0.00035 -0.00036 -0.00065 -0.00101 2.61846 R21 2.04465 -0.00000 -0.00011 0.00018 0.00007 2.04473 R22 2.62200 0.00026 0.00080 0.00015 0.00095 2.62296 R23 3.32174 0.00004 0.00034 -0.00003 0.00032 3.32206 R24 2.62599 -0.00035 -0.00056 -0.00057 -0.00113 2.62486 R25 2.04455 -0.00001 -0.00016 0.00018 0.00002 2.04457 R26 2.04518 0.00007 0.00013 0.00009 0.00022 2.04540 R27 2.63348 0.00028 0.00003 0.00025 0.00028 2.63376 R28 2.64870 -0.00021 0.00084 -0.00073 0.00010 2.64880 R29 2.63544 -0.00004 0.00048 -0.00044 0.00003 2.63547 R30 2.04384 -0.00021 -0.00023 -0.00011 -0.00034 2.04350 R31 2.62241 -0.00001 -0.00014 -0.00005 -0.00019 2.62222 R32 2.04777 -0.00001 -0.00014 0.00017 0.00003 2.04780 R33 2.63330 -0.00012 0.00035 -0.00040 -0.00004 2.63326 R34 2.04757 -0.00001 -0.00014 0.00016 0.00003 2.04760 R35 2.62217 -0.00002 -0.00006 -0.00016 -0.00022 2.62195 R36 2.04793 -0.00002 -0.00018 0.00017 -0.00001 2.04792 R37 2.04632 0.00012 -0.00017 0.00042 0.00025 2.04657 R38 1.82103 0.00011 0.00011 -0.00012 -0.00000 1.82103 A1 1.90637 -0.00042 -0.00629 0.00080 -0.00549 1.90088 A2 1.95918 -0.00007 0.00266 -0.00069 0.00196 1.96114 A3 1.84434 -0.00002 0.00182 -0.00017 0.00164 1.84599 A4 1.96337 0.00058 0.00304 0.00222 0.00525 1.96863 A5 1.90889 0.00031 0.00020 -0.00051 -0.00032 1.90857 A6 1.87718 -0.00039 -0.00138 -0.00186 -0.00324 1.87394 A7 2.08170 -0.00010 -0.00094 0.00069 -0.00023 2.08147 A8 2.12960 -0.00004 0.00081 -0.00065 0.00017 2.12978 A9 2.07113 0.00013 -0.00001 -0.00006 -0.00007 2.07105 A10 2.10529 -0.00008 0.00021 -0.00024 -0.00004 2.10525 A11 2.08460 0.00002 0.00012 -0.00002 0.00010 2.08470 A12 2.09325 0.00006 -0.00032 0.00027 -0.00005 2.09320 A13 2.10061 0.00000 -0.00022 0.00032 0.00010 2.10070 A14 2.08711 -0.00000 0.00006 -0.00015 -0.00009 2.08702 A15 2.09547 -0.00000 0.00016 -0.00017 -0.00000 2.09546 A16 2.08405 0.00002 0.00002 -0.00011 -0.00010 2.08396 A17 2.09965 0.00000 0.00015 0.00009 0.00023 2.09989 A18 2.09947 -0.00002 -0.00017 0.00003 -0.00014 2.09933 A19 2.09827 -0.00001 0.00022 -0.00019 0.00003 2.09830 A20 2.09737 0.00002 -0.00023 0.00013 -0.00009 2.09728 A21 2.08752 -0.00001 0.00000 0.00006 0.00006 2.08758 A22 2.10702 -0.00006 -0.00021 0.00029 0.00008 2.10710 A23 2.09456 0.00004 0.00015 0.00016 0.00031 2.09487 A24 2.08151 0.00001 0.00005 -0.00045 -0.00039 2.08112 A25 2.10614 0.00051 0.00226 -0.00067 0.00159 2.10773 A26 2.11856 -0.00047 -0.00322 0.00087 -0.00235 2.11621 A27 2.05848 -0.00004 0.00096 -0.00019 0.00077 2.05924 A28 2.11885 -0.00000 -0.00100 0.00032 -0.00068 2.11817 A29 2.09130 -0.00003 -0.00278 0.00016 -0.00262 2.08868 A30 2.07286 0.00003 0.00374 -0.00046 0.00329 2.07615 A31 2.08209 0.00001 0.00032 -0.00018 0.00014 2.08223 A32 2.10363 -0.00002 -0.00014 -0.00002 -0.00016 2.10347 A33 2.09746 0.00001 -0.00018 0.00020 0.00002 2.09748 A34 2.10610 0.00001 0.00028 -0.00001 0.00027 2.10636 A35 2.08902 0.00005 0.00013 0.00017 0.00029 2.08932 A36 2.08805 -0.00006 -0.00041 -0.00016 -0.00057 2.08749 A37 2.08134 -0.00000 -0.00036 0.00015 -0.00021 2.08113 A38 2.09813 -0.00003 0.00011 -0.00029 -0.00019 2.09794 A39 2.10369 0.00003 0.00026 0.00014 0.00040 2.10409 A40 2.11944 0.00003 -0.00023 -0.00008 -0.00031 2.11914 A41 2.09590 -0.00005 0.00027 0.00001 0.00028 2.09617 A42 2.06780 0.00002 -0.00004 0.00008 0.00003 2.06784 A43 2.15288 0.00100 0.00009 0.00136 0.00150 2.15438 A44 2.06239 -0.00088 -0.00001 -0.00141 -0.00138 2.06102 A45 2.06696 -0.00012 -0.00059 0.00007 -0.00051 2.06645 A46 2.10672 0.00000 0.00023 -0.00003 0.00019 2.10692 A47 2.09694 0.00006 0.00014 0.00007 0.00022 2.09715 A48 2.07952 -0.00007 -0.00037 -0.00005 -0.00041 2.07911 A49 2.10064 0.00000 0.00015 -0.00012 0.00003 2.10067 A50 2.08522 0.00002 -0.00022 0.00019 -0.00003 2.08519 A51 2.09732 -0.00003 0.00007 -0.00007 0.00000 2.09732 A52 2.08468 -0.00002 -0.00012 0.00005 -0.00007 2.08461 A53 2.09998 0.00000 0.00016 -0.00009 0.00006 2.10004 A54 2.09853 0.00002 -0.00004 0.00004 0.00000 2.09853 A55 2.09750 0.00003 -0.00006 0.00007 0.00001 2.09752 A56 2.09611 0.00002 -0.00008 0.00018 0.00010 2.09622 A57 2.08956 -0.00004 0.00013 -0.00025 -0.00011 2.08945 A58 2.10985 0.00011 0.00038 -0.00004 0.00033 2.11019 A59 2.08205 -0.00005 0.00001 0.00024 0.00026 2.08231 A60 2.09128 -0.00006 -0.00040 -0.00020 -0.00059 2.09069 A61 1.88693 -0.00035 -0.00122 -0.00062 -0.00184 1.88509 D1 -1.43514 0.00014 -0.00693 0.00165 -0.00528 -1.44042 D2 1.66420 0.00011 -0.00997 0.00117 -0.00881 1.65539 D3 2.65794 -0.00025 -0.00805 -0.00133 -0.00938 2.64856 D4 -0.52592 -0.00027 -0.01109 -0.00181 -0.01291 -0.53882 D5 0.61670 0.00028 -0.00888 0.00137 -0.00750 0.60920 D6 -2.56715 0.00025 -0.01192 0.00089 -0.01103 -2.57818 D7 2.31706 -0.00011 -0.05181 -0.00135 -0.05316 2.26390 D8 -0.82873 -0.00008 -0.04693 0.00089 -0.04605 -0.87477 D9 -1.77844 -0.00010 -0.05095 -0.00005 -0.05099 -1.82942 D10 1.35896 -0.00007 -0.04607 0.00219 -0.04387 1.31509 D11 0.30631 -0.00001 -0.05061 -0.00132 -0.05193 0.25439 D12 -2.83948 0.00002 -0.04573 0.00092 -0.04481 -2.88428 D13 2.13281 0.00011 0.04904 0.00099 0.05003 2.18284 D14 -1.05651 0.00014 0.03975 0.00147 0.04123 -1.01528 D15 -0.02579 0.00028 0.05301 -0.00124 0.05177 0.02598 D16 3.06807 0.00031 0.04372 -0.00076 0.04297 3.11104 D17 -2.12889 -0.00020 0.05185 -0.00072 0.05113 -2.07777 D18 0.96497 -0.00017 0.04257 -0.00024 0.04233 1.00729 D19 2.68403 -0.00006 -0.02979 -0.00174 -0.03153 2.65250 D20 -1.54901 -0.00042 -0.03608 -0.00114 -0.03723 -1.58623 D21 0.58815 0.00023 -0.03313 0.00010 -0.03303 0.55512 D22 3.10292 -0.00002 -0.00217 -0.00085 -0.00302 3.09990 D23 -0.04921 -0.00002 -0.00184 -0.00090 -0.00274 -0.05196 D24 0.00216 0.00001 0.00075 -0.00036 0.00039 0.00255 D25 3.13322 0.00001 0.00107 -0.00041 0.00066 3.13388 D26 -3.09680 0.00004 0.00222 0.00081 0.00302 -3.09378 D27 0.05935 0.00003 0.00291 0.00082 0.00372 0.06307 D28 0.00278 0.00000 -0.00084 0.00035 -0.00049 0.00229 D29 -3.12426 0.00000 -0.00015 0.00036 0.00021 -3.12404 D30 -0.00572 -0.00001 -0.00014 0.00014 -0.00001 -0.00572 D31 3.13562 -0.00000 -0.00009 0.00017 0.00008 3.13570 D32 -3.13672 -0.00001 -0.00047 0.00019 -0.00028 -3.13700 D33 0.00461 -0.00000 -0.00041 0.00022 -0.00019 0.00442 D34 0.00427 0.00000 -0.00039 0.00011 -0.00028 0.00399 D35 -3.14115 -0.00001 -0.00020 -0.00016 -0.00036 -3.14152 D36 -3.13706 -0.00001 -0.00045 0.00008 -0.00037 -3.13743 D37 0.00070 -0.00002 -0.00026 -0.00019 -0.00045 0.00025 D38 0.00065 0.00001 0.00030 -0.00012 0.00018 0.00083 D39 3.13420 0.00000 0.00015 -0.00008 0.00007 3.13427 D40 -3.13711 0.00002 0.00011 0.00015 0.00026 -3.13685 D41 -0.00356 0.00001 -0.00005 0.00020 0.00015 -0.00341 D42 -0.00421 -0.00001 0.00032 -0.00011 0.00021 -0.00400 D43 3.12294 -0.00001 -0.00036 -0.00011 -0.00048 3.12246 D44 -3.13780 -0.00000 0.00048 -0.00016 0.00032 -3.13748 D45 -0.01066 0.00000 -0.00021 -0.00016 -0.00037 -0.01103 D46 3.12747 -0.00002 0.00320 0.00201 0.00522 3.13269 D47 -0.03458 -0.00009 0.00189 0.00275 0.00462 -0.02995 D48 -0.01006 -0.00004 -0.00151 -0.00015 -0.00166 -0.01173 D49 3.11107 -0.00012 -0.00283 0.00059 -0.00226 3.10881 D50 -3.12489 0.00001 -0.00296 -0.00212 -0.00508 -3.12997 D51 0.02635 0.00001 -0.00284 -0.00242 -0.00527 0.02108 D52 0.01262 0.00004 0.00179 0.00006 0.00184 0.01446 D53 -3.11933 0.00004 0.00190 -0.00024 0.00166 -3.11768 D54 0.00073 0.00002 0.00007 0.00044 0.00051 0.00124 D55 3.13792 -0.00003 0.00051 -0.00047 0.00005 3.13797 D56 -3.12062 0.00010 0.00149 -0.00030 0.00117 -3.11945 D57 0.01658 0.00005 0.00193 -0.00121 0.00071 0.01728 D58 0.00647 -0.00000 0.00117 -0.00064 0.00053 0.00700 D59 -3.14095 -0.00004 0.00117 -0.00110 0.00007 -3.14088 D60 -3.13074 0.00005 0.00073 0.00027 0.00099 -3.12975 D61 0.00502 0.00001 0.00073 -0.00019 0.00053 0.00556 D62 -0.00399 0.00000 -0.00091 0.00055 -0.00035 -0.00435 D63 3.12965 -0.00002 -0.00052 0.00014 -0.00039 3.12926 D64 -3.13975 0.00004 -0.00091 0.00101 0.00010 -3.13966 D65 -0.00611 0.00002 -0.00053 0.00059 0.00007 -0.00605 D66 -0.00578 -0.00002 -0.00059 -0.00026 -0.00086 -0.00664 D67 3.12632 -0.00002 -0.00070 0.00004 -0.00067 3.12565 D68 -3.13940 -0.00000 -0.00098 0.00016 -0.00082 -3.14022 D69 -0.00730 0.00001 -0.00109 0.00046 -0.00063 -0.00793 D70 3.09901 0.00001 -0.00721 0.00018 -0.00700 3.09201 D71 -0.04015 0.00004 -0.00653 -0.00003 -0.00653 -0.04668 D72 0.00526 0.00000 0.00212 -0.00026 0.00185 0.00711 D73 -3.13389 0.00003 0.00280 -0.00047 0.00232 -3.13157 D74 -3.09898 -0.00005 0.00641 -0.00005 0.00640 -3.09259 D75 0.04479 -0.00005 0.00696 -0.00086 0.00613 0.05092 D76 -0.00273 0.00000 -0.00233 0.00044 -0.00190 -0.00462 D77 3.14105 0.00001 -0.00179 -0.00036 -0.00216 3.13889 D78 -0.00343 -0.00001 -0.00051 0.00000 -0.00050 -0.00393 D79 -3.14117 -0.00000 -0.00041 -0.00035 -0.00076 3.14126 D80 3.13575 -0.00004 -0.00118 0.00021 -0.00096 3.13479 D81 -0.00199 -0.00003 -0.00109 -0.00014 -0.00122 -0.00321 D82 -0.00106 0.00000 -0.00094 0.00009 -0.00085 -0.00191 D83 -3.14005 -0.00001 -0.00013 -0.00074 -0.00087 -3.14093 D84 3.13665 -0.00000 -0.00104 0.00045 -0.00059 3.13606 D85 -0.00234 -0.00002 -0.00022 -0.00039 -0.00061 -0.00296 D86 0.00358 0.00000 0.00073 0.00008 0.00081 0.00439 D87 3.14102 0.00001 0.00059 0.00046 0.00106 -3.14111 D88 -3.14060 0.00002 -0.00008 0.00092 0.00083 -3.13977 D89 -0.00317 0.00002 -0.00022 0.00130 0.00108 -0.00209 D90 -0.00168 -0.00001 0.00092 -0.00035 0.00058 -0.00110 D91 3.13772 -0.00001 0.00038 0.00046 0.00085 3.13857 D92 -3.13913 -0.00001 0.00107 -0.00073 0.00033 -3.13880 D93 0.00027 -0.00001 0.00052 0.00007 0.00060 0.00087 Item Value Threshold Converged? Maximum Force 0.000998 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.152837 0.001800 NO RMS Displacement 0.043286 0.001200 NO Predicted change in Energy=-3.726061D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017338 0.081082 -0.177698 2 6 0 0.031895 -0.025568 1.355236 3 6 0 1.033431 -0.792462 1.954244 4 6 0 1.134451 -0.868512 3.338165 5 6 0 0.240719 -0.174184 4.147858 6 6 0 -0.757712 0.592909 3.560308 7 6 0 -0.862213 0.664325 2.173803 8 1 0 -1.657378 1.252586 1.732861 9 1 0 -1.464569 1.133267 4.179119 10 1 0 0.320225 -0.233964 5.226843 11 1 0 1.914956 -1.473176 3.785150 12 1 0 1.729182 -1.338411 1.331517 13 6 0 0.978175 1.167109 -0.635633 14 6 0 1.906416 0.904735 -1.641265 15 6 0 2.803167 1.878389 -2.071265 16 6 0 2.772996 3.134018 -1.486071 17 6 0 1.866576 3.422870 -0.475362 18 6 0 0.980992 2.438203 -0.056384 19 1 0 0.289585 2.672076 0.742869 20 1 0 1.857465 4.402412 -0.016008 21 17 0 3.900118 4.372191 -2.021740 22 1 0 3.520542 1.658800 -2.850960 23 1 0 1.948623 -0.079213 -2.087181 24 6 0 -1.443446 0.320527 -0.702277 25 6 0 -1.788249 1.387663 -1.529807 26 6 0 -3.087208 1.517868 -2.020464 27 6 0 -4.057314 0.580841 -1.694333 28 6 0 -3.722590 -0.494201 -0.873373 29 6 0 -2.430902 -0.621687 -0.383089 30 1 0 -2.178410 -1.458193 0.256744 31 1 0 -4.471634 -1.232548 -0.612212 32 1 0 -5.066190 0.682236 -2.076368 33 1 0 -3.333270 2.355714 -2.662151 34 1 0 -1.046433 2.125981 -1.801779 35 8 0 0.414350 -1.203393 -0.674231 36 1 0 0.000503 -1.345283 -1.532841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537428 0.000000 3 C 2.532266 1.396429 0.000000 4 C 3.819639 2.420370 1.389685 0.000000 5 C 4.340759 2.804359 2.413007 1.391564 0.000000 6 C 3.844842 2.422465 2.776128 2.401120 1.389428 7 C 2.565842 1.394788 2.400813 2.773445 2.411731 8 H 2.777119 2.151725 3.386988 3.856212 3.386835 9 H 4.709928 3.399502 3.859858 3.386625 2.149049 10 H 5.424230 3.887918 3.395657 2.152376 1.083561 11 H 4.674788 3.397937 2.143053 1.083791 2.149886 12 H 2.709802 2.145904 1.081628 2.145028 3.391566 13 C 1.542791 2.506289 3.248144 4.467577 5.022419 14 C 2.553676 3.654903 4.070660 5.341822 6.119850 15 C 3.843326 4.800615 5.144913 6.292218 7.032544 16 C 4.337997 5.056644 5.502645 6.479069 7.006981 17 C 3.847763 4.313800 4.936207 5.787482 6.079175 18 C 2.562694 2.993932 3.805598 4.741401 5.004820 19 H 2.766748 2.778251 3.744831 4.470472 4.438190 20 H 4.713270 4.981970 5.616728 6.289345 6.395066 21 Cl 6.095946 6.760725 7.120392 7.990148 8.492624 22 H 4.706604 5.718378 5.940067 7.098310 7.943584 23 H 2.745327 3.940426 4.204690 5.542585 6.465420 24 C 1.538279 2.555341 3.798786 4.938070 5.157999 25 C 2.582921 3.692373 4.985323 6.109800 6.228319 26 C 3.858010 4.848334 6.173783 7.227179 7.210154 27 C 4.344116 5.137044 6.412001 7.374353 7.292073 28 C 3.813634 4.391181 5.541130 6.439566 6.404919 29 C 2.522174 3.072865 4.182571 5.159496 5.278948 30 H 2.688557 2.853864 3.693322 4.562666 4.758322 31 H 4.664245 5.060575 6.089837 6.867764 6.781199 32 H 5.427453 6.186062 7.458281 8.376750 8.224216 33 H 4.726718 5.756234 7.091558 8.146162 8.096295 34 H 2.806828 3.969722 5.191421 6.335792 6.507356 35 O 1.443183 2.377453 2.731485 4.090234 4.933757 36 H 1.967549 3.175472 3.678629 5.023927 5.805128 6 7 8 9 10 6 C 0.000000 7 C 1.392270 0.000000 8 H 2.141059 1.082944 0.000000 9 H 1.083771 2.145700 2.456743 0.000000 10 H 2.150118 3.395017 4.281198 2.480431 0.000000 11 H 3.385619 3.857204 4.939964 4.286017 2.481389 12 H 3.857739 3.381676 4.282889 4.941465 4.287019 13 C 4.577000 3.395991 3.544462 5.399072 6.063377 14 C 5.852450 4.719942 4.919996 6.729980 7.140277 15 C 6.785788 5.738429 5.895716 7.605002 7.993086 16 C 6.662512 5.719162 5.790469 7.352165 7.900798 17 C 5.584102 4.698291 4.690910 6.164657 6.948293 18 C 4.416861 3.393786 3.401189 5.061927 5.957314 19 H 3.654822 2.721263 2.604938 4.153649 5.343410 20 H 5.843072 5.115194 5.033295 6.270749 7.165652 21 Cl 8.193754 7.350554 7.396940 8.815959 9.304529 22 H 7.780998 6.741348 6.927286 8.634206 8.892441 23 H 6.298422 5.158453 5.419378 7.237851 7.494703 24 C 4.325974 2.954296 2.616180 4.948638 6.210673 25 C 5.253847 3.885549 3.268085 5.723750 7.261382 26 C 6.117771 4.824004 4.025200 6.419945 8.197742 27 C 6.204737 5.017779 4.237522 6.443984 8.229789 28 C 5.443330 4.336960 3.756171 5.768447 7.322890 29 C 4.452549 3.263788 2.930612 4.982711 6.260221 30 H 4.139920 3.148424 3.130290 4.755024 5.695946 31 H 5.876685 4.938413 4.426657 6.131588 7.619294 32 H 7.095286 5.978101 5.143494 7.232304 9.120844 33 H 6.961320 5.688002 4.831318 7.196485 9.071422 34 H 5.584410 4.239767 3.691849 6.077125 7.539139 35 O 4.746762 3.637209 4.014721 5.704851 5.980914 36 H 5.501967 4.303721 4.490246 6.396571 6.857885 11 12 13 14 15 11 H 0.000000 12 H 2.464343 0.000000 13 C 5.233736 3.272816 0.000000 14 C 5.924569 3.728345 1.393473 0.000000 15 C 6.805843 4.804183 2.428487 1.391784 0.000000 16 C 7.053243 5.388040 2.795238 2.396821 1.385628 17 C 6.490421 5.094456 2.429691 2.775234 2.410297 18 C 5.561346 4.092539 1.396860 2.391607 2.773708 19 H 5.392626 4.301506 2.153915 3.379605 3.855824 20 H 6.998188 5.898248 3.409438 3.857150 3.389562 21 Cl 8.475208 6.969094 4.553196 4.017818 2.724850 22 H 7.511667 5.448428 3.407795 2.153458 1.082022 23 H 6.035606 3.649826 2.145246 1.081099 2.136048 24 C 5.885001 4.117519 2.566202 3.527686 4.725969 25 C 7.081448 5.290650 2.915698 3.727760 4.649203 26 C 8.226369 6.526234 4.309075 5.045394 5.901616 27 C 8.361323 6.806088 5.178871 5.972754 6.992274 28 C 7.378493 5.941048 4.991359 5.850845 7.046249 29 C 6.081590 4.556300 3.858157 4.767106 6.041175 30 H 5.404213 4.054474 4.201497 5.086419 6.431835 31 H 7.757785 6.499185 5.954773 6.804884 8.045464 32 H 9.366942 7.865989 6.232589 6.989710 7.959748 33 H 9.152703 7.431310 4.910001 5.531894 6.183271 34 H 7.275818 5.433562 2.525543 3.199457 3.866955 35 O 4.712821 2.402091 2.436938 2.757828 4.141922 36 H 5.653540 3.345583 2.841292 2.950736 4.305449 16 17 18 19 20 16 C 0.000000 17 C 1.388008 0.000000 18 C 2.395713 1.389017 0.000000 19 H 3.368812 2.129478 1.082379 0.000000 20 H 2.146651 1.081939 2.151267 2.455240 0.000000 21 Cl 1.757958 2.725397 4.015498 4.854832 2.862919 22 H 2.144298 3.389840 3.855702 4.937754 4.281377 23 H 3.371316 3.856070 3.376067 4.281492 4.937917 24 C 5.129176 4.542275 3.283234 3.259083 5.294219 25 C 4.884325 4.314125 3.308067 3.336491 4.967045 26 C 6.102418 5.527780 4.610301 4.513418 6.065330 27 C 7.294876 6.682476 5.614017 5.404512 7.239184 28 C 7.465387 6.836712 5.602691 5.360513 7.473212 29 C 6.511716 5.902141 4.594637 4.417885 6.615618 30 H 6.974397 6.381431 5.026109 4.835952 7.121050 31 H 8.503834 7.865402 6.596551 6.304882 8.495041 32 H 8.234836 7.624798 6.613030 6.371176 8.125379 33 H 6.267009 5.741016 5.040801 4.981900 6.175335 34 H 3.962808 3.453538 2.693387 2.925474 4.099236 35 O 5.003541 4.852918 3.736849 4.128316 5.825880 36 H 5.268116 5.228363 4.178044 4.626186 6.227768 21 22 23 24 25 21 Cl 0.000000 22 H 2.862547 0.000000 23 H 4.860824 2.464746 0.000000 24 C 6.834518 5.572162 3.685632 0.000000 25 C 6.442587 5.477429 4.052975 1.393727 0.000000 26 C 7.547840 6.661227 5.283438 2.423468 1.394630 27 C 8.820558 7.741038 6.054856 2.807889 2.413852 28 C 9.116259 7.810840 5.814482 2.426428 2.777407 29 C 8.228354 6.834522 4.730587 1.401684 2.401135 30 H 8.725443 7.200800 4.942466 2.150288 3.382733 31 H 10.172812 8.789014 6.687706 3.404420 3.861093 32 H 9.696052 8.676730 7.056028 3.891431 3.397242 33 H 7.536458 6.891739 5.844472 3.399195 2.146256 34 H 5.437114 4.709172 3.730241 2.150857 1.081375 35 O 6.712189 4.751707 2.369430 2.403025 3.506711 36 H 6.937978 4.811718 2.388598 2.355791 3.266288 26 27 28 29 30 26 C 0.000000 27 C 1.387619 0.000000 28 C 2.401655 1.393460 0.000000 29 C 2.772982 2.410528 1.387475 0.000000 30 H 3.855973 3.390374 2.142647 1.082996 0.000000 31 H 3.385941 2.151982 1.083711 2.142483 2.462697 32 H 2.148901 1.083542 2.153245 3.392956 4.285338 33 H 1.083649 2.147344 3.387228 3.856593 4.939589 34 H 2.140651 3.385912 3.858640 3.388084 4.285462 35 O 4.634492 4.921369 4.202010 2.918666 2.766594 36 H 4.239029 4.494653 3.875649 2.785184 2.821882 31 32 33 34 35 31 H 0.000000 32 H 2.482670 0.000000 33 H 4.286462 2.479251 0.000000 34 H 4.942346 4.279982 2.454107 0.000000 35 O 4.886465 5.963045 5.537484 3.806570 0.000000 36 H 4.567305 5.484308 5.107521 3.635667 0.963646 36 36 H 0.000000 Stoichiometry C19H15ClO Framework group C1[X(C19H15ClO)] Deg. of freedom 102 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 0.705371 0.004546 0.735427 2 6 0 1.299200 -1.305911 0.193435 3 6 0 1.190301 -2.471109 0.955319 4 6 0 1.672928 -3.681060 0.471259 5 6 0 2.266719 -3.749312 -0.785405 6 6 0 2.377458 -2.595208 -1.551101 7 6 0 1.899007 -1.382055 -1.063493 8 1 0 2.009653 -0.489117 -1.666142 9 1 0 2.843827 -2.632896 -2.528670 10 1 0 2.642710 -4.693145 -1.162120 11 1 0 1.584488 -4.573954 1.079142 12 1 0 0.733851 -2.425191 1.934841 13 6 0 -0.805129 0.035949 0.423002 14 6 0 -1.733752 0.322210 1.421741 15 6 0 -3.098406 0.364139 1.151508 16 6 0 -3.542553 0.114599 -0.137068 17 6 0 -2.642852 -0.182990 -1.151240 18 6 0 -1.284679 -0.223724 -0.863007 19 1 0 -0.595219 -0.471737 -1.659674 20 1 0 -2.999101 -0.387748 -2.152116 21 17 0 -5.263844 0.165832 -0.490551 22 1 0 -3.807836 0.584532 1.938215 23 1 0 -1.394903 0.497336 2.433317 24 6 0 1.448412 1.245013 0.210610 25 6 0 0.815494 2.298132 -0.447288 26 6 0 1.535460 3.423393 -0.847822 27 6 0 2.896348 3.512953 -0.591992 28 6 0 3.538687 2.469303 0.071277 29 6 0 2.822551 1.348726 0.466934 30 1 0 3.328722 0.540071 0.979524 31 1 0 4.601058 2.528168 0.277026 32 1 0 3.455031 4.387753 -0.902897 33 1 0 1.023042 4.230357 -1.358245 34 1 0 -0.245477 2.252068 -0.651230 35 8 0 0.897216 -0.039750 2.165116 36 1 0 0.964384 0.866801 2.484906 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3636971 0.2080578 0.1553430 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 707 symmetry adapted cartesian basis functions of A symmetry. There are 665 symmetry adapted basis functions of A symmetry. 665 basis functions, 1019 primitive gaussians, 707 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1668.3489209219 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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. One-electron integrals computed using PRISM. NBasis= 665 RedAO= T EigKep= 1.01D-06 NBF= 665 NBsUse= 660 1.00D-06 EigRej= 8.80D-07 NBFU= 660 Initial guess from the checkpoint file: "/scratch/webmo-13362/672912/Gau-10999.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999979 -0.002852 -0.000279 0.005825 Ang= -0.74 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. SCF Done: E(RB3LYP) = -1268.72725014 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0036 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 0.000015548 0.000076648 -0.000098849 2 6 -0.000242272 0.000090492 -0.000006562 3 6 0.000175931 -0.000088463 0.000196144 4 6 0.000088753 -0.000081293 -0.000254617 5 6 -0.000191724 0.000156038 0.000056076 6 6 0.000110144 -0.000059861 0.000257516 7 6 0.000086581 -0.000068794 -0.000328084 8 1 -0.000023683 -0.000006687 0.000002093 9 1 0.000009439 0.000000759 -0.000028576 10 1 0.000004413 -0.000013416 -0.000024109 11 1 -0.000009994 0.000013916 -0.000000983 12 1 -0.000012560 -0.000008438 -0.000017410 13 6 0.000236921 -0.000208793 -0.000079544 14 6 -0.000264648 -0.000118569 0.000083795 15 6 0.000111092 0.000350286 -0.000036868 16 6 0.000137142 -0.000242549 -0.000230415 17 6 -0.000288298 -0.000081948 0.000194678 18 6 0.000068677 0.000354863 0.000009608 19 1 -0.000020696 -0.000017542 -0.000007744 20 1 0.000017713 -0.000011289 -0.000021057 21 17 0.000020734 0.000030066 0.000026076 22 1 -0.000014684 -0.000015041 0.000022557 23 1 0.000069126 0.000081392 0.000098812 24 6 0.000021526 -0.000018486 0.000160700 25 6 -0.000113301 0.000074995 -0.000145792 26 6 0.000121330 0.000053652 -0.000026915 27 6 -0.000036610 -0.000134200 0.000021039 28 6 -0.000094875 0.000042340 -0.000024705 29 6 0.000175181 0.000065175 0.000045916 30 1 -0.000007738 -0.000024405 0.000005112 31 1 0.000030839 -0.000007668 -0.000012335 32 1 0.000011891 0.000024300 0.000029189 33 1 -0.000008615 -0.000017798 0.000016275 34 1 0.000028289 -0.000007717 0.000039097 35 8 -0.000158182 -0.000202287 0.000144218 36 1 -0.000053390 0.000020321 -0.000064338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354863 RMS 0.000118273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000245981 RMS 0.000067990 Search for a local minimum. Step number 13 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -6.28D-05 DEPred=-3.73D-05 R= 1.69D+00 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 3.0118D+00 5.3497D-01 Trust test= 1.69D+00 RLast= 1.78D-01 DXMaxT set to 1.79D+00 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00071 0.00274 0.00594 0.01120 0.01696 Eigenvalues --- 0.01825 0.02114 0.02450 0.02722 0.02803 Eigenvalues --- 0.02819 0.02825 0.02826 0.02828 0.02840 Eigenvalues --- 0.02844 0.02847 0.02850 0.02860 0.02861 Eigenvalues --- 0.02862 0.02862 0.02865 0.02867 0.02868 Eigenvalues --- 0.02869 0.02873 0.02877 0.02883 0.02897 Eigenvalues --- 0.02982 0.06674 0.08561 0.11139 0.15366 Eigenvalues --- 0.15776 0.15919 0.15967 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16008 Eigenvalues --- 0.16010 0.16024 0.16058 0.16200 0.17743 Eigenvalues --- 0.18269 0.21972 0.21999 0.22005 0.22054 Eigenvalues --- 0.22070 0.22979 0.23204 0.23577 0.23945 Eigenvalues --- 0.24520 0.25040 0.27103 0.27332 0.29082 Eigenvalues --- 0.30440 0.32504 0.32935 0.33241 0.33242 Eigenvalues --- 0.33245 0.33247 0.33251 0.33258 0.33266 Eigenvalues --- 0.33299 0.33390 0.33486 0.33524 0.33742 Eigenvalues --- 0.33815 0.35473 0.43194 0.50116 0.50378 Eigenvalues --- 0.50429 0.50506 0.50615 0.50971 0.52902 Eigenvalues --- 0.55072 0.55832 0.56167 0.56379 0.56461 Eigenvalues --- 0.56577 0.56742 0.56768 0.56809 0.56995 Eigenvalues --- 0.57303 0.60552 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.67956806D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.50957 0.50132 0.28236 -0.48867 0.28703 RFO-DIIS coefs: -0.07613 -0.00449 -0.02043 -0.02727 0.03670 Iteration 1 RMS(Cart)= 0.00603666 RMS(Int)= 0.00001372 Iteration 2 RMS(Cart)= 0.00002040 RMS(Int)= 0.00000612 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90532 -0.00014 0.00011 0.00006 0.00017 2.90548 R2 2.91545 0.00011 -0.00018 0.00021 0.00003 2.91548 R3 2.90693 -0.00015 0.00064 -0.00094 -0.00030 2.90662 R4 2.72722 0.00007 0.00021 -0.00005 0.00016 2.72738 R5 2.63887 0.00014 0.00012 0.00008 0.00020 2.63907 R6 2.63577 -0.00019 0.00012 -0.00033 -0.00021 2.63556 R7 2.62612 -0.00017 0.00017 -0.00032 -0.00015 2.62598 R8 2.04398 0.00001 -0.00009 0.00009 0.00000 2.04398 R9 2.62968 0.00017 -0.00005 0.00019 0.00014 2.62981 R10 2.04807 -0.00002 -0.00012 0.00011 -0.00001 2.04806 R11 2.62564 -0.00011 0.00023 -0.00036 -0.00013 2.62551 R12 2.04763 -0.00002 -0.00011 0.00010 -0.00001 2.04762 R13 2.63101 0.00017 -0.00005 0.00018 0.00013 2.63114 R14 2.04803 -0.00002 -0.00013 0.00013 -0.00000 2.04803 R15 2.04647 0.00001 -0.00018 0.00018 0.00000 2.04647 R16 2.63328 -0.00014 0.00004 -0.00033 -0.00029 2.63299 R17 2.63968 0.00021 0.00009 0.00022 0.00031 2.63999 R18 2.63009 0.00022 0.00013 0.00015 0.00027 2.63036 R19 2.04298 -0.00011 -0.00007 0.00000 -0.00006 2.04292 R20 2.61846 -0.00019 0.00015 -0.00043 -0.00028 2.61818 R21 2.04473 -0.00002 -0.00010 0.00009 -0.00001 2.04472 R22 2.62296 0.00019 0.00011 0.00017 0.00029 2.62324 R23 3.32206 0.00003 0.00007 -0.00000 0.00006 3.32212 R24 2.62486 -0.00020 0.00006 -0.00036 -0.00030 2.62456 R25 2.04457 -0.00002 -0.00012 0.00011 -0.00001 2.04456 R26 2.04540 0.00000 -0.00001 0.00001 0.00000 2.04540 R27 2.63376 0.00008 -0.00003 0.00017 0.00014 2.63391 R28 2.64880 -0.00011 0.00043 -0.00053 -0.00010 2.64870 R29 2.63547 -0.00006 0.00020 -0.00034 -0.00014 2.63533 R30 2.04350 0.00000 -0.00001 0.00008 0.00007 2.04358 R31 2.62222 0.00009 0.00001 0.00011 0.00012 2.62234 R32 2.04780 -0.00002 -0.00010 0.00009 -0.00001 2.04779 R33 2.63326 -0.00005 0.00015 -0.00025 -0.00010 2.63315 R34 2.04760 -0.00002 -0.00010 0.00010 -0.00001 2.04759 R35 2.62195 0.00004 0.00010 -0.00001 0.00009 2.62204 R36 2.04792 -0.00002 -0.00013 0.00012 -0.00001 2.04791 R37 2.04657 0.00002 -0.00024 0.00024 -0.00000 2.04656 R38 1.82103 0.00008 0.00007 -0.00004 0.00003 1.82106 A1 1.90088 -0.00007 -0.00183 0.00122 -0.00061 1.90027 A2 1.96114 0.00004 0.00115 -0.00087 0.00027 1.96141 A3 1.84599 -0.00007 -0.00023 0.00045 0.00022 1.84621 A4 1.96863 -0.00003 -0.00048 0.00030 -0.00019 1.96844 A5 1.90857 0.00025 0.00072 -0.00030 0.00040 1.90897 A6 1.87394 -0.00011 0.00079 -0.00083 -0.00005 1.87390 A7 2.08147 -0.00004 -0.00091 0.00078 -0.00010 2.08138 A8 2.12978 -0.00002 0.00085 -0.00076 0.00012 2.12990 A9 2.07105 0.00006 -0.00002 -0.00002 -0.00003 2.07102 A10 2.10525 -0.00003 0.00026 -0.00024 0.00001 2.10526 A11 2.08470 -0.00000 0.00003 -0.00005 -0.00002 2.08468 A12 2.09320 0.00003 -0.00029 0.00028 0.00000 2.09320 A13 2.10070 -0.00000 -0.00030 0.00030 -0.00000 2.10070 A14 2.08702 0.00001 0.00017 -0.00014 0.00004 2.08706 A15 2.09546 -0.00001 0.00012 -0.00016 -0.00004 2.09543 A16 2.08396 0.00001 0.00006 -0.00009 -0.00003 2.08393 A17 2.09989 -0.00002 0.00001 0.00000 0.00001 2.09990 A18 2.09933 0.00001 -0.00007 0.00008 0.00001 2.09935 A19 2.09830 -0.00001 0.00022 -0.00020 0.00002 2.09832 A20 2.09728 0.00003 -0.00013 0.00017 0.00004 2.09732 A21 2.08758 -0.00002 -0.00009 0.00003 -0.00006 2.08752 A22 2.10710 -0.00003 -0.00022 0.00025 0.00002 2.10712 A23 2.09487 0.00002 0.00008 0.00006 0.00015 2.09502 A24 2.08112 0.00001 0.00014 -0.00031 -0.00017 2.08095 A25 2.10773 0.00024 0.00103 -0.00075 0.00029 2.10802 A26 2.11621 -0.00020 -0.00134 0.00097 -0.00037 2.11584 A27 2.05924 -0.00003 0.00030 -0.00022 0.00008 2.05932 A28 2.11817 0.00001 -0.00036 0.00031 -0.00005 2.11812 A29 2.08868 0.00001 -0.00056 0.00032 -0.00023 2.08845 A30 2.07615 -0.00002 0.00090 -0.00063 0.00028 2.07643 A31 2.08223 0.00000 0.00015 -0.00015 0.00000 2.08223 A32 2.10347 -0.00002 -0.00003 -0.00005 -0.00008 2.10339 A33 2.09748 0.00002 -0.00012 0.00020 0.00008 2.09755 A34 2.10636 -0.00001 0.00009 -0.00006 0.00002 2.10639 A35 2.08932 0.00005 -0.00007 0.00019 0.00012 2.08944 A36 2.08749 -0.00004 -0.00002 -0.00013 -0.00014 2.08734 A37 2.08113 0.00001 -0.00017 0.00018 0.00000 2.08114 A38 2.09794 -0.00003 0.00016 -0.00028 -0.00012 2.09782 A39 2.10409 0.00002 0.00002 0.00010 0.00012 2.10420 A40 2.11914 0.00002 -0.00001 -0.00005 -0.00006 2.11908 A41 2.09617 -0.00003 -0.00004 0.00000 -0.00004 2.09614 A42 2.06784 0.00002 0.00005 0.00005 0.00009 2.06793 A43 2.15438 0.00010 -0.00063 0.00022 -0.00040 2.15398 A44 2.06102 -0.00015 0.00076 -0.00044 0.00033 2.06134 A45 2.06645 0.00005 -0.00028 0.00027 -0.00001 2.06644 A46 2.10692 -0.00003 0.00013 -0.00011 0.00002 2.10693 A47 2.09715 -0.00003 0.00001 -0.00016 -0.00015 2.09701 A48 2.07911 0.00006 -0.00014 0.00027 0.00013 2.07924 A49 2.10067 -0.00001 0.00009 -0.00012 -0.00003 2.10064 A50 2.08519 0.00002 -0.00013 0.00017 0.00004 2.08523 A51 2.09732 -0.00001 0.00004 -0.00005 -0.00001 2.09731 A52 2.08461 0.00002 -0.00008 0.00010 0.00002 2.08463 A53 2.10004 -0.00002 0.00007 -0.00012 -0.00005 2.09999 A54 2.09853 0.00000 0.00002 0.00002 0.00004 2.09857 A55 2.09752 -0.00001 -0.00003 0.00004 0.00001 2.09752 A56 2.09622 0.00002 -0.00007 0.00014 0.00007 2.09628 A57 2.08945 -0.00001 0.00011 -0.00018 -0.00007 2.08937 A58 2.11019 -0.00001 0.00016 -0.00017 -0.00001 2.11017 A59 2.08231 0.00002 -0.00013 0.00030 0.00018 2.08249 A60 2.09069 -0.00001 -0.00004 -0.00013 -0.00017 2.09052 A61 1.88509 -0.00007 0.00003 -0.00009 -0.00007 1.88502 D1 -1.44042 -0.00008 0.00053 -0.00008 0.00044 -1.43997 D2 1.65539 -0.00009 0.00045 -0.00004 0.00040 1.65579 D3 2.64856 -0.00002 0.00172 -0.00077 0.00095 2.64951 D4 -0.53882 -0.00003 0.00164 -0.00073 0.00091 -0.53791 D5 0.60920 0.00013 0.00031 0.00041 0.00073 0.60993 D6 -2.57818 0.00012 0.00023 0.00045 0.00068 -2.57750 D7 2.26390 -0.00003 -0.00853 -0.00030 -0.00884 2.25506 D8 -0.87477 -0.00007 -0.00881 0.00013 -0.00869 -0.88346 D9 -1.82942 -0.00005 -0.00880 -0.00029 -0.00908 -1.83851 D10 1.31509 -0.00009 -0.00908 0.00014 -0.00893 1.30616 D11 0.25439 -0.00004 -0.00764 -0.00135 -0.00899 0.24540 D12 -2.88428 -0.00007 -0.00792 -0.00092 -0.00884 -2.89312 D13 2.18284 0.00003 0.00395 0.00009 0.00405 2.18689 D14 -1.01528 0.00002 0.00138 0.00096 0.00234 -1.01294 D15 0.02598 0.00012 0.00588 -0.00109 0.00480 0.03078 D16 3.11104 0.00011 0.00331 -0.00022 0.00309 3.11413 D17 -2.07777 -0.00010 0.00478 -0.00034 0.00444 -2.07332 D18 1.00729 -0.00011 0.00221 0.00053 0.00273 1.01003 D19 2.65250 -0.00002 -0.00175 0.00032 -0.00142 2.65108 D20 -1.58623 -0.00002 -0.00367 0.00185 -0.00182 -1.58805 D21 0.55512 0.00003 -0.00335 0.00152 -0.00184 0.55328 D22 3.09990 -0.00001 0.00041 -0.00058 -0.00016 3.09974 D23 -0.05196 -0.00002 0.00056 -0.00071 -0.00014 -0.05209 D24 0.00255 0.00000 0.00049 -0.00060 -0.00012 0.00243 D25 3.13388 -0.00000 0.00063 -0.00073 -0.00010 3.13378 D26 -3.09378 0.00002 -0.00036 0.00050 0.00014 -3.09364 D27 0.06307 0.00002 -0.00067 0.00079 0.00013 0.06320 D28 0.00229 0.00001 -0.00047 0.00056 0.00009 0.00238 D29 -3.12404 0.00001 -0.00077 0.00085 0.00008 -3.12396 D30 -0.00572 -0.00001 -0.00016 0.00023 0.00007 -0.00565 D31 3.13570 -0.00000 -0.00010 0.00020 0.00009 3.13579 D32 -3.13700 0.00000 -0.00031 0.00036 0.00005 -3.13695 D33 0.00442 0.00000 -0.00025 0.00032 0.00008 0.00450 D34 0.00399 0.00000 -0.00020 0.00020 -0.00000 0.00399 D35 -3.14152 -0.00000 -0.00002 -0.00010 -0.00012 3.14155 D36 -3.13743 -0.00000 -0.00025 0.00023 -0.00002 -3.13745 D37 0.00025 -0.00000 -0.00008 -0.00007 -0.00014 0.00010 D38 0.00083 0.00000 0.00022 -0.00024 -0.00002 0.00081 D39 3.13427 -0.00000 0.00028 -0.00027 0.00001 3.13428 D40 -3.13685 0.00001 0.00004 0.00006 0.00010 -3.13675 D41 -0.00341 0.00000 0.00010 0.00002 0.00013 -0.00328 D42 -0.00400 -0.00001 0.00012 -0.00014 -0.00002 -0.00402 D43 3.12246 -0.00001 0.00042 -0.00043 -0.00001 3.12245 D44 -3.13748 -0.00000 0.00005 -0.00011 -0.00006 -3.13754 D45 -0.01103 -0.00000 0.00036 -0.00040 -0.00004 -0.01107 D46 3.13269 -0.00002 -0.00029 0.00094 0.00065 3.13334 D47 -0.02995 -0.00007 -0.00060 0.00128 0.00066 -0.02929 D48 -0.01173 0.00001 -0.00003 0.00053 0.00050 -0.01122 D49 3.10881 -0.00003 -0.00033 0.00087 0.00052 3.10933 D50 -3.12997 0.00003 0.00045 -0.00103 -0.00059 -3.13056 D51 0.02108 0.00002 0.00047 -0.00117 -0.00071 0.02037 D52 0.01446 -0.00001 0.00018 -0.00061 -0.00044 0.01402 D53 -3.11768 -0.00002 0.00020 -0.00076 -0.00056 -3.11824 D54 0.00124 -0.00000 -0.00037 0.00017 -0.00019 0.00104 D55 3.13797 -0.00003 0.00037 -0.00066 -0.00028 3.13769 D56 -3.11945 0.00004 -0.00000 -0.00018 -0.00020 -3.11965 D57 0.01728 0.00002 0.00074 -0.00101 -0.00029 0.01699 D58 0.00700 -0.00001 0.00063 -0.00082 -0.00020 0.00680 D59 -3.14088 -0.00002 0.00101 -0.00111 -0.00010 -3.14098 D60 -3.12975 0.00001 -0.00012 0.00001 -0.00011 -3.12986 D61 0.00556 0.00000 0.00026 -0.00028 -0.00001 0.00554 D62 -0.00435 0.00001 -0.00048 0.00074 0.00026 -0.00409 D63 3.12926 0.00000 -0.00001 0.00031 0.00031 3.12957 D64 -3.13966 0.00003 -0.00086 0.00103 0.00016 -3.13949 D65 -0.00605 0.00002 -0.00039 0.00060 0.00021 -0.00584 D66 -0.00664 -0.00000 0.00008 -0.00001 0.00007 -0.00657 D67 3.12565 0.00001 0.00006 0.00013 0.00019 3.12584 D68 -3.14022 0.00001 -0.00040 0.00042 0.00002 -3.14020 D69 -0.00793 0.00002 -0.00042 0.00056 0.00014 -0.00779 D70 3.09201 -0.00002 -0.00149 0.00009 -0.00138 3.09063 D71 -0.04668 -0.00003 -0.00111 -0.00030 -0.00140 -0.04808 D72 0.00711 0.00000 0.00108 -0.00075 0.00032 0.00744 D73 -3.13157 -0.00001 0.00146 -0.00115 0.00030 -3.13127 D74 -3.09259 0.00001 0.00130 -0.00001 0.00132 -3.09127 D75 0.05092 0.00000 0.00167 -0.00057 0.00112 0.05204 D76 -0.00462 0.00000 -0.00113 0.00081 -0.00032 -0.00494 D77 3.13889 -0.00001 -0.00076 0.00025 -0.00051 3.13837 D78 -0.00393 -0.00000 -0.00036 0.00025 -0.00011 -0.00404 D79 3.14126 -0.00001 -0.00011 -0.00016 -0.00027 3.14099 D80 3.13479 0.00001 -0.00074 0.00064 -0.00009 3.13470 D81 -0.00321 -0.00000 -0.00049 0.00023 -0.00025 -0.00346 D82 -0.00191 0.00000 -0.00034 0.00022 -0.00012 -0.00203 D83 -3.14093 -0.00001 0.00035 -0.00072 -0.00037 -3.14130 D84 3.13606 0.00001 -0.00059 0.00063 0.00004 3.13610 D85 -0.00296 -0.00001 0.00009 -0.00031 -0.00021 -0.00317 D86 0.00439 0.00000 0.00029 -0.00016 0.00013 0.00452 D87 -3.14111 0.00001 0.00018 0.00017 0.00036 -3.14075 D88 -3.13977 0.00001 -0.00040 0.00078 0.00038 -3.13939 D89 -0.00209 0.00002 -0.00050 0.00110 0.00061 -0.00148 D90 -0.00110 -0.00000 0.00046 -0.00037 0.00009 -0.00100 D91 3.13857 0.00001 0.00009 0.00020 0.00029 3.13886 D92 -3.13880 -0.00001 0.00056 -0.00069 -0.00014 -3.13893 D93 0.00087 0.00000 0.00019 -0.00013 0.00006 0.00093 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.024784 0.001800 NO RMS Displacement 0.006037 0.001200 NO Predicted change in Energy=-3.826418D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018345 0.080807 -0.178443 2 6 0 0.032492 -0.026691 1.354466 3 6 0 1.034968 -0.793748 1.951943 4 6 0 1.137658 -0.870481 3.335624 5 6 0 0.244663 -0.176774 4.146787 6 6 0 -0.754612 0.590309 3.560826 7 6 0 -0.860773 0.662432 2.174412 8 1 0 -1.656687 1.250744 1.734886 9 1 0 -1.460900 1.130188 4.180701 10 1 0 0.325396 -0.237173 5.225641 11 1 0 1.918856 -1.475138 3.781397 12 1 0 1.730088 -1.339228 1.328099 13 6 0 0.977133 1.167071 -0.635944 14 6 0 1.911646 0.902607 -1.634983 15 6 0 2.808882 1.876556 -2.063767 16 6 0 2.772460 3.134416 -1.484099 17 6 0 1.859159 3.425603 -0.480067 18 6 0 0.973407 2.440837 -0.062203 19 1 0 0.276470 2.676557 0.731688 20 1 0 1.845078 4.407162 -0.025177 21 17 0 3.900054 4.372964 -2.018013 22 1 0 3.531389 1.655209 -2.838202 23 1 0 1.958329 -0.083101 -2.076458 24 6 0 -1.444566 0.321495 -0.701679 25 6 0 -1.787833 1.386880 -1.532227 26 6 0 -3.086595 1.517772 -2.023019 27 6 0 -4.058137 0.583102 -1.694144 28 6 0 -3.724938 -0.490244 -0.870443 29 6 0 -2.433331 -0.618411 -0.379982 30 1 0 -2.182122 -1.453827 0.261777 31 1 0 -4.474955 -1.226919 -0.607376 32 1 0 -5.066988 0.685245 -2.076038 33 1 0 -3.331516 2.354309 -2.666838 34 1 0 -1.044759 2.123199 -1.806332 35 8 0 0.412195 -1.203576 -0.676461 36 1 0 -0.003758 -1.345144 -1.534125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537515 0.000000 3 C 2.532362 1.396535 0.000000 4 C 3.819681 2.420405 1.389607 0.000000 5 C 4.340869 2.804389 2.413002 1.391637 0.000000 6 C 3.844973 2.422446 2.776097 2.401106 1.389359 7 C 2.565911 1.394677 2.400789 2.773439 2.411746 8 H 2.777363 2.151717 3.387044 3.856206 3.386769 9 H 4.710022 3.399440 3.859825 3.386641 2.149010 10 H 5.424334 3.887942 3.395640 2.152444 1.083556 11 H 4.674832 3.397994 2.143001 1.083787 2.149926 12 H 2.709832 2.145992 1.081629 2.144960 3.391576 13 C 1.542807 2.505823 3.247355 4.466625 5.021648 14 C 2.553768 3.651250 4.063524 5.333839 6.113327 15 C 3.843484 4.797396 5.138406 6.284316 7.025836 16 C 4.337955 5.055440 5.500521 6.476227 7.004328 17 C 3.847552 4.315154 4.939320 5.791062 6.082063 18 C 2.562582 2.996827 3.810920 4.747319 5.009846 19 H 2.766437 2.784767 3.755976 4.483704 4.450327 20 H 4.713086 4.984771 5.622699 6.296741 6.401491 21 Cl 6.095939 6.759335 7.117877 7.986612 8.489214 22 H 4.706768 5.713978 5.930851 7.086973 7.934028 23 H 2.745280 3.934879 4.193522 5.530289 6.455556 24 C 1.538120 2.555517 3.799153 4.938472 5.158429 25 C 2.582565 3.693882 4.986259 6.111477 6.231152 26 C 3.857653 4.849895 6.175008 7.229324 7.213548 27 C 4.343912 5.138008 6.413219 7.376162 7.294380 28 C 3.813633 4.391285 5.542083 6.440530 6.405357 29 C 2.522238 3.072251 4.183027 5.159577 5.278099 30 H 2.689020 2.852227 3.693512 4.561773 4.755361 31 H 4.664279 5.060281 6.090730 6.868458 6.780830 32 H 5.427247 6.187076 7.459619 8.378783 8.226802 33 H 4.726311 5.758177 7.092924 8.148763 8.100674 34 H 2.806227 3.971542 5.192155 6.337569 6.510922 35 O 1.443269 2.377793 2.732089 4.090730 4.934177 36 H 1.967594 3.175468 3.679084 5.024201 5.805133 6 7 8 9 10 6 C 0.000000 7 C 1.392342 0.000000 8 H 2.141020 1.082946 0.000000 9 H 1.083770 2.145727 2.456599 0.000000 10 H 2.150059 3.395039 4.281112 2.480409 0.000000 11 H 3.385581 3.857194 4.939954 4.286014 2.481434 12 H 3.857709 3.381634 4.282952 4.941433 4.287018 13 C 4.576513 3.395682 3.544692 5.398651 6.062577 14 C 5.848324 4.717572 4.920388 6.726667 7.133264 15 C 6.781517 5.736081 5.895992 7.601414 7.985677 16 C 6.660630 5.718023 5.790287 7.350389 7.897870 17 C 5.585651 4.698872 4.690117 6.165588 6.951507 18 C 4.420050 3.395495 3.400477 5.064177 5.962630 19 H 3.663274 2.726072 2.603161 4.159976 5.356102 20 H 5.846895 5.116915 5.032212 6.273553 7.172892 21 Cl 8.191327 7.349145 7.396612 8.813596 9.300649 22 H 7.775049 6.738174 6.927688 8.629229 8.881727 23 H 6.292257 5.154905 5.419762 7.232927 7.484040 24 C 4.326343 2.954480 2.616362 4.948928 6.211119 25 C 5.257495 3.888886 3.272577 5.728030 7.264439 26 C 6.121899 4.827454 4.029614 6.424893 8.201499 27 C 6.207096 5.019478 4.239217 6.446608 8.232354 28 C 5.443030 4.336271 3.754523 5.767645 7.323353 29 C 4.450737 3.261660 2.927385 4.980266 6.259307 30 H 4.135215 3.143675 3.124234 4.749238 5.692789 31 H 5.875131 4.936628 4.423532 6.129124 7.618862 32 H 7.097875 5.979891 5.145200 7.235236 9.123770 33 H 6.966772 5.692514 4.837156 7.203226 9.076343 34 H 5.589304 4.244292 3.698089 6.083076 7.543032 35 O 4.747005 3.637294 4.014792 5.704994 5.981328 36 H 5.501663 4.303265 4.489682 6.396075 6.857871 11 12 13 14 15 11 H 0.000000 12 H 2.464301 0.000000 13 C 5.232687 3.271994 0.000000 14 C 5.915311 3.720033 1.393318 0.000000 15 C 6.796466 4.796855 2.428447 1.391928 0.000000 16 C 7.049970 5.385953 2.795176 2.396818 1.385480 17 C 6.494682 5.098013 2.429656 2.775264 2.410317 18 C 5.567944 4.098097 1.397022 2.391669 2.773742 19 H 5.406914 4.312220 2.154040 3.379620 3.855864 20 H 7.006918 5.904708 3.409479 3.857176 3.389504 21 Cl 8.471044 6.966660 4.553167 4.017941 2.724849 22 H 7.497895 5.437776 3.407704 2.153535 1.082017 23 H 6.021112 3.636063 2.144938 1.081064 2.136318 24 C 5.885446 4.117818 2.565920 3.531700 4.729198 25 C 7.082746 5.290453 2.914906 3.732456 4.653183 26 C 8.228201 6.526322 4.308231 5.050882 5.906524 27 C 8.363155 6.806824 5.178297 5.978620 6.997542 28 C 7.379841 5.942362 4.991108 5.856248 7.050998 29 C 6.082154 4.557541 3.858074 4.771515 6.044898 30 H 5.404277 4.056545 4.201892 5.090129 6.435038 31 H 7.759108 6.500864 5.954600 6.810251 8.050273 32 H 9.369035 7.866821 6.231968 6.995935 7.965469 33 H 9.154824 7.431121 4.909024 5.537410 6.188411 34 H 7.276934 5.432572 2.524289 3.203051 3.870098 35 O 4.713414 2.402811 2.437369 2.757377 4.141973 36 H 5.654036 3.346429 2.842553 2.954883 4.309387 16 17 18 19 20 16 C 0.000000 17 C 1.388161 0.000000 18 C 2.395711 1.388859 0.000000 19 H 3.368874 2.129395 1.082381 0.000000 20 H 2.146711 1.081934 2.151189 2.455274 0.000000 21 Cl 1.757991 2.725440 4.015416 4.854792 2.862776 22 H 2.144207 3.389905 3.855730 4.937790 4.281355 23 H 3.371367 3.856073 3.376027 4.281360 4.937918 24 C 5.129133 4.538633 3.278282 3.250049 5.288864 25 C 4.883899 4.308594 3.300946 3.324143 4.958966 26 C 6.101843 5.520960 4.602224 4.499044 6.054861 27 C 7.294544 6.675941 5.606323 5.390365 7.228889 28 C 7.465314 6.831426 5.596333 5.348525 7.464860 29 C 6.511762 5.898265 4.589755 4.408588 6.609619 30 H 6.974807 6.378958 5.023020 4.829654 7.117013 31 H 8.503817 7.860226 6.590470 6.293350 8.486733 32 H 8.234426 7.617624 6.604847 6.356193 8.113899 33 H 6.266255 5.733475 5.032293 4.967030 6.163579 34 H 3.962014 3.447894 2.686238 2.914344 4.091474 35 O 5.004129 4.854026 3.738184 4.129980 5.827324 36 H 5.270327 5.228913 4.177926 4.624556 6.227692 21 22 23 24 25 21 Cl 0.000000 22 H 2.862659 0.000000 23 H 4.861093 2.465055 0.000000 24 C 6.834624 5.577064 3.692344 0.000000 25 C 6.442417 5.483767 4.060882 1.393803 0.000000 26 C 7.547542 6.669417 5.293100 2.423484 1.394558 27 C 8.820473 7.749787 6.065299 2.807879 2.413826 28 C 9.116370 7.818525 5.824067 2.426417 2.777396 29 C 8.228532 6.840328 4.738277 1.401631 2.401151 30 H 8.725926 7.205566 4.948693 2.150350 3.382828 31 H 10.172971 8.796862 6.697287 3.404370 3.861077 32 H 9.695900 8.686415 7.067208 3.891416 3.397187 33 H 7.536016 6.900549 5.854227 3.399229 2.146210 34 H 5.436674 4.714330 3.736210 2.150870 1.081415 35 O 6.712877 4.751331 2.367696 2.402923 3.504700 36 H 6.940508 4.816638 2.395133 2.355118 3.262956 26 27 28 29 30 26 C 0.000000 27 C 1.387682 0.000000 28 C 2.401675 1.393405 0.000000 29 C 2.773013 2.410529 1.387525 0.000000 30 H 3.856003 3.390301 2.142591 1.082996 0.000000 31 H 3.385988 2.151970 1.083706 2.142479 2.462518 32 H 2.148923 1.083538 2.153214 3.392974 4.285261 33 H 1.083643 2.147390 3.387225 3.856619 4.939614 34 H 2.140698 3.385991 3.858670 3.388072 4.285531 35 O 4.632546 4.920546 4.202659 2.920161 2.770089 36 H 4.235468 4.492408 3.875372 2.786219 2.825304 31 32 33 34 35 31 H 0.000000 32 H 2.482709 0.000000 33 H 4.286493 2.479250 0.000000 34 H 4.942370 4.280044 2.454208 0.000000 35 O 4.887694 5.962207 5.534936 3.803519 0.000000 36 H 4.567761 5.482011 5.103231 3.631416 0.963664 36 36 H 0.000000 Stoichiometry C19H15ClO Framework group C1[X(C19H15ClO)] Deg. of freedom 102 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 0.706036 0.004057 0.735636 2 6 0 1.297858 -1.307028 0.192721 3 6 0 1.186918 -2.472630 0.953887 4 6 0 1.667419 -3.683036 0.469072 5 6 0 2.261218 -3.751489 -0.787658 6 6 0 2.374033 -2.597103 -1.552501 7 6 0 1.897635 -1.383385 -1.064085 8 1 0 2.009994 -0.490327 -1.666243 9 1 0 2.840394 -2.634883 -2.530067 10 1 0 2.635675 -4.695697 -1.164944 11 1 0 1.577352 -4.576206 1.076303 12 1 0 0.730516 -2.426558 1.933426 13 6 0 -0.804443 0.036982 0.423190 14 6 0 -1.733716 0.313262 1.423918 15 6 0 -3.098461 0.355605 1.153473 16 6 0 -3.541682 0.116844 -0.137304 17 6 0 -2.641053 -0.170273 -1.153877 18 6 0 -1.283092 -0.211664 -0.865508 19 1 0 -0.592872 -0.451270 -1.664090 20 1 0 -2.996728 -0.366394 -2.156679 21 17 0 -5.262907 0.168513 -0.491207 22 1 0 -3.808464 0.567937 1.941871 23 1 0 -1.395243 0.480078 2.436987 24 6 0 1.449953 1.243894 0.211038 25 6 0 0.816494 2.299986 -0.441714 26 6 0 1.536782 3.425392 -0.841010 27 6 0 2.898616 3.512272 -0.588973 28 6 0 3.541425 2.465844 0.069330 29 6 0 2.824895 1.345031 0.463776 30 1 0 3.331554 0.534397 0.972745 31 1 0 4.604417 2.522694 0.272394 32 1 0 3.457620 4.387088 -0.899242 33 1 0 1.024025 4.234545 -1.347600 34 1 0 -0.245208 2.255912 -0.642477 35 8 0 0.898402 -0.040863 2.165323 36 1 0 0.968184 0.865518 2.485089 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3636007 0.2081205 0.1553676 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 707 symmetry adapted cartesian basis functions of A symmetry. There are 665 symmetry adapted basis functions of A symmetry. 665 basis functions, 1019 primitive gaussians, 707 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1668.3795975446 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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. One-electron integrals computed using PRISM. NBasis= 665 RedAO= T EigKep= 1.01D-06 NBF= 665 NBsUse= 660 1.00D-06 EigRej= 8.76D-07 NBFU= 660 Initial guess from the checkpoint file: "/scratch/webmo-13362/672912/Gau-10999.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000652 -0.000015 0.000373 Ang= -0.09 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. SCF Done: E(RB3LYP) = -1268.72725364 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0036 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 0.000032077 0.000096438 -0.000053657 2 6 -0.000163719 0.000011465 -0.000043821 3 6 0.000137273 -0.000053834 0.000141180 4 6 0.000069902 -0.000066107 -0.000203399 5 6 -0.000160778 0.000120734 0.000043490 6 6 0.000092137 -0.000045321 0.000213047 7 6 0.000059796 -0.000015111 -0.000257598 8 1 -0.000015857 -0.000009260 -0.000003552 9 1 0.000008374 -0.000001375 -0.000026176 10 1 0.000011199 -0.000010164 -0.000021436 11 1 -0.000009216 0.000009660 -0.000001071 12 1 -0.000011079 -0.000008574 -0.000019366 13 6 0.000207809 -0.000176119 -0.000049041 14 6 -0.000203880 -0.000106040 0.000069091 15 6 0.000090590 0.000277007 -0.000036603 16 6 0.000107887 -0.000178397 -0.000177491 17 6 -0.000220739 -0.000057126 0.000148296 18 6 0.000085561 0.000237658 0.000031553 19 1 -0.000021572 -0.000016713 0.000009752 20 1 0.000012863 -0.000009182 -0.000016286 21 17 0.000013555 0.000021478 0.000024205 22 1 -0.000015806 -0.000011113 0.000014964 23 1 0.000065259 0.000058587 0.000092595 24 6 0.000006227 -0.000010743 0.000056496 25 6 -0.000094766 0.000059397 -0.000134697 26 6 0.000067826 0.000038239 -0.000010626 27 6 -0.000030724 -0.000080700 0.000014100 28 6 -0.000062446 0.000022055 -0.000008859 29 6 0.000134397 0.000047517 0.000038356 30 1 0.000005666 -0.000018325 0.000008858 31 1 0.000022312 -0.000001351 -0.000007155 32 1 0.000012213 0.000013362 0.000016783 33 1 -0.000009242 -0.000018380 0.000008679 34 1 -0.000028466 -0.000033545 0.000028832 35 8 -0.000159095 -0.000123173 0.000173996 36 1 -0.000035535 0.000037055 -0.000063438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277007 RMS 0.000092063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000276038 RMS 0.000063211 Search for a local minimum. Step number 14 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -3.50D-06 DEPred=-3.83D-06 R= 9.15D-01 TightC=F SS= 1.41D+00 RLast= 2.41D-02 DXNew= 3.0118D+00 7.2426D-02 Trust test= 9.15D-01 RLast= 2.41D-02 DXMaxT set to 1.79D+00 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00073 0.00354 0.00625 0.01050 0.01696 Eigenvalues --- 0.01891 0.02103 0.02466 0.02719 0.02754 Eigenvalues --- 0.02819 0.02826 0.02827 0.02827 0.02840 Eigenvalues --- 0.02845 0.02847 0.02850 0.02858 0.02860 Eigenvalues --- 0.02861 0.02862 0.02863 0.02865 0.02867 Eigenvalues --- 0.02869 0.02873 0.02873 0.02878 0.02894 Eigenvalues --- 0.02915 0.06858 0.08575 0.11075 0.15303 Eigenvalues --- 0.15754 0.15836 0.15967 0.15994 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16004 0.16008 Eigenvalues --- 0.16011 0.16023 0.16033 0.16206 0.17814 Eigenvalues --- 0.18352 0.21980 0.21999 0.22012 0.22017 Eigenvalues --- 0.22060 0.22998 0.23204 0.23579 0.23997 Eigenvalues --- 0.24801 0.25145 0.27084 0.27227 0.30415 Eigenvalues --- 0.30891 0.32577 0.32953 0.33240 0.33242 Eigenvalues --- 0.33244 0.33247 0.33251 0.33258 0.33266 Eigenvalues --- 0.33300 0.33392 0.33516 0.33564 0.33761 Eigenvalues --- 0.34026 0.36183 0.42894 0.48064 0.50344 Eigenvalues --- 0.50407 0.50556 0.50619 0.50724 0.51303 Eigenvalues --- 0.54626 0.55702 0.56008 0.56382 0.56423 Eigenvalues --- 0.56574 0.56690 0.56763 0.56797 0.56996 Eigenvalues --- 0.57239 0.60552 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.80860627D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.69641 -1.63925 -0.21276 0.12782 -0.28411 RFO-DIIS coefs: 0.74053 -0.37086 -0.15227 0.07964 0.01485 Iteration 1 RMS(Cart)= 0.00815549 RMS(Int)= 0.00001765 Iteration 2 RMS(Cart)= 0.00002753 RMS(Int)= 0.00000847 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90548 -0.00017 -0.00003 -0.00010 -0.00013 2.90535 R2 2.91548 0.00007 -0.00010 -0.00001 -0.00010 2.91538 R3 2.90662 -0.00002 -0.00022 0.00009 -0.00013 2.90649 R4 2.72738 -0.00002 0.00011 0.00000 0.00011 2.72750 R5 2.63907 0.00009 0.00040 -0.00007 0.00032 2.63939 R6 2.63556 -0.00014 -0.00026 -0.00010 -0.00036 2.63520 R7 2.62598 -0.00014 -0.00029 -0.00002 -0.00032 2.62566 R8 2.04398 0.00001 0.00019 -0.00025 -0.00006 2.04393 R9 2.62981 0.00013 0.00036 -0.00003 0.00033 2.63014 R10 2.04806 -0.00001 0.00001 -0.00002 -0.00001 2.04805 R11 2.62551 -0.00009 -0.00025 -0.00002 -0.00027 2.62524 R12 2.04762 -0.00002 0.00001 -0.00005 -0.00004 2.04758 R13 2.63114 0.00014 0.00038 -0.00004 0.00035 2.63149 R14 2.04803 -0.00002 0.00005 -0.00009 -0.00004 2.04799 R15 2.04647 0.00001 -0.00011 0.00017 0.00006 2.04653 R16 2.63299 -0.00011 -0.00029 -0.00013 -0.00042 2.63257 R17 2.63999 0.00014 0.00041 0.00002 0.00043 2.64042 R18 2.63036 0.00019 0.00045 0.00003 0.00048 2.63084 R19 2.04292 -0.00009 -0.00012 0.00007 -0.00005 2.04286 R20 2.61818 -0.00014 -0.00037 -0.00004 -0.00041 2.61777 R21 2.04472 -0.00002 0.00001 -0.00006 -0.00004 2.04467 R22 2.62324 0.00014 0.00047 -0.00001 0.00045 2.62370 R23 3.32212 0.00002 0.00008 -0.00003 0.00005 3.32218 R24 2.62456 -0.00015 -0.00039 -0.00006 -0.00045 2.62411 R25 2.04456 -0.00002 0.00002 -0.00005 -0.00002 2.04453 R26 2.04540 0.00002 0.00013 -0.00014 -0.00001 2.04539 R27 2.63391 0.00009 0.00032 -0.00002 0.00030 2.63421 R28 2.64870 -0.00009 -0.00018 -0.00005 -0.00023 2.64847 R29 2.63533 -0.00003 -0.00018 -0.00002 -0.00019 2.63514 R30 2.04358 -0.00005 0.00010 -0.00014 -0.00003 2.04354 R31 2.62234 0.00005 0.00024 -0.00003 0.00021 2.62255 R32 2.04779 -0.00002 0.00001 -0.00005 -0.00004 2.04775 R33 2.63315 -0.00004 -0.00011 -0.00007 -0.00017 2.63298 R34 2.04759 -0.00002 0.00002 -0.00005 -0.00003 2.04756 R35 2.62204 0.00002 0.00018 -0.00004 0.00014 2.62219 R36 2.04791 -0.00002 0.00001 -0.00003 -0.00002 2.04789 R37 2.04656 0.00002 0.00008 -0.00009 -0.00001 2.04655 R38 1.82106 0.00007 0.00004 0.00001 0.00005 1.82111 A1 1.90027 -0.00015 -0.00128 0.00040 -0.00089 1.89937 A2 1.96141 0.00003 0.00098 -0.00086 0.00011 1.96153 A3 1.84621 -0.00004 -0.00100 0.00125 0.00025 1.84646 A4 1.96844 0.00012 -0.00004 0.00086 0.00082 1.96926 A5 1.90897 0.00019 0.00144 -0.00104 0.00039 1.90936 A6 1.87390 -0.00015 -0.00007 -0.00062 -0.00069 1.87321 A7 2.08138 -0.00005 -0.00044 0.00072 0.00030 2.08168 A8 2.12990 -0.00001 0.00039 -0.00081 -0.00040 2.12950 A9 2.07102 0.00007 -0.00003 0.00008 0.00006 2.07108 A10 2.10526 -0.00003 -0.00004 -0.00005 -0.00010 2.10516 A11 2.08468 -0.00000 -0.00010 -0.00001 -0.00011 2.08457 A12 2.09320 0.00003 0.00014 0.00006 0.00020 2.09340 A13 2.10070 0.00000 0.00008 -0.00000 0.00008 2.10078 A14 2.08706 0.00001 -0.00001 0.00007 0.00006 2.08711 A15 2.09543 -0.00001 -0.00007 -0.00006 -0.00014 2.09529 A16 2.08393 0.00001 -0.00005 0.00003 -0.00002 2.08391 A17 2.09990 -0.00002 0.00001 -0.00015 -0.00014 2.09976 A18 2.09935 0.00001 0.00004 0.00012 0.00016 2.09951 A19 2.09832 -0.00001 -0.00002 -0.00003 -0.00005 2.09827 A20 2.09732 0.00002 0.00011 0.00009 0.00020 2.09752 A21 2.08752 -0.00001 -0.00009 -0.00006 -0.00015 2.08737 A22 2.10712 -0.00004 0.00005 -0.00001 0.00003 2.10715 A23 2.09502 0.00002 0.00040 -0.00027 0.00014 2.09516 A24 2.08095 0.00002 -0.00045 0.00027 -0.00017 2.08077 A25 2.10802 0.00021 0.00066 -0.00062 0.00005 2.10807 A26 2.11584 -0.00019 -0.00076 0.00066 -0.00009 2.11575 A27 2.05932 -0.00002 0.00008 -0.00004 0.00004 2.05936 A28 2.11812 -0.00000 0.00000 0.00002 0.00002 2.11815 A29 2.08845 0.00001 0.00004 -0.00007 -0.00002 2.08842 A30 2.07643 -0.00001 -0.00005 0.00005 0.00000 2.07643 A31 2.08223 0.00000 -0.00007 0.00002 -0.00005 2.08218 A32 2.10339 -0.00002 -0.00010 -0.00008 -0.00018 2.10321 A33 2.09755 0.00002 0.00017 0.00006 0.00023 2.09778 A34 2.10639 -0.00001 0.00003 -0.00004 -0.00001 2.10638 A35 2.08944 0.00004 0.00020 0.00007 0.00027 2.08971 A36 2.08734 -0.00004 -0.00023 -0.00004 -0.00027 2.08708 A37 2.08114 0.00001 0.00007 -0.00000 0.00007 2.08121 A38 2.09782 -0.00002 -0.00021 -0.00005 -0.00026 2.09756 A39 2.10420 0.00001 0.00014 0.00005 0.00018 2.10439 A40 2.11908 0.00002 -0.00011 0.00004 -0.00007 2.11901 A41 2.09614 -0.00003 -0.00019 0.00010 -0.00009 2.09605 A42 2.06793 0.00001 0.00031 -0.00014 0.00017 2.06810 A43 2.15398 0.00027 -0.00029 0.00041 0.00017 2.15415 A44 2.06134 -0.00028 0.00005 -0.00037 -0.00027 2.06107 A45 2.06644 0.00000 0.00002 -0.00007 -0.00003 2.06641 A46 2.10693 -0.00002 0.00004 -0.00004 -0.00001 2.10692 A47 2.09701 -0.00000 -0.00033 0.00009 -0.00023 2.09677 A48 2.07924 0.00002 0.00029 -0.00005 0.00025 2.07949 A49 2.10064 -0.00000 -0.00007 0.00005 -0.00002 2.10063 A50 2.08523 0.00001 0.00012 0.00002 0.00014 2.08537 A51 2.09731 -0.00001 -0.00005 -0.00008 -0.00012 2.09719 A52 2.08463 0.00000 0.00002 0.00001 0.00003 2.08466 A53 2.09999 -0.00001 -0.00013 0.00002 -0.00012 2.09987 A54 2.09857 0.00001 0.00011 -0.00003 0.00008 2.09865 A55 2.09752 -0.00001 0.00005 -0.00010 -0.00004 2.09748 A56 2.09628 0.00002 0.00013 -0.00001 0.00012 2.09641 A57 2.08937 -0.00001 -0.00018 0.00011 -0.00008 2.08930 A58 2.11017 0.00002 -0.00006 0.00014 0.00007 2.11024 A59 2.08249 -0.00001 0.00021 -0.00009 0.00013 2.08262 A60 2.09052 -0.00001 -0.00016 -0.00005 -0.00020 2.09032 A61 1.88502 -0.00008 -0.00013 0.00008 -0.00005 1.88497 D1 -1.43997 -0.00002 -0.00448 0.00032 -0.00417 -1.44414 D2 1.65579 -0.00003 -0.00541 0.00027 -0.00515 1.65064 D3 2.64951 -0.00008 -0.00416 -0.00048 -0.00464 2.64487 D4 -0.53791 -0.00010 -0.00509 -0.00053 -0.00562 -0.54353 D5 0.60993 0.00011 -0.00400 -0.00004 -0.00403 0.60590 D6 -2.57750 0.00009 -0.00492 -0.00008 -0.00500 -2.58250 D7 2.25506 -0.00004 -0.00824 -0.00005 -0.00830 2.24676 D8 -0.88346 -0.00005 -0.00802 0.00084 -0.00718 -0.89065 D9 -1.83851 -0.00003 -0.00799 -0.00025 -0.00824 -1.84675 D10 1.30616 -0.00004 -0.00777 0.00064 -0.00713 1.29903 D11 0.24540 -0.00002 -0.00713 -0.00120 -0.00832 0.23708 D12 -2.89312 -0.00002 -0.00691 -0.00030 -0.00721 -2.90033 D13 2.18689 0.00004 0.00997 0.00043 0.01040 2.19730 D14 -1.01294 0.00003 0.00791 -0.00023 0.00768 -1.00526 D15 0.03078 0.00012 0.01097 -0.00010 0.01087 0.04165 D16 3.11413 0.00011 0.00890 -0.00076 0.00815 3.12228 D17 -2.07332 -0.00008 0.00927 0.00109 0.01035 -2.06297 D18 1.01003 -0.00009 0.00720 0.00043 0.00763 1.01766 D19 2.65108 0.00002 0.00092 0.00083 0.00175 2.65283 D20 -1.58805 -0.00008 -0.00042 0.00145 0.00104 -1.58702 D21 0.55328 0.00009 0.00035 0.00149 0.00184 0.55512 D22 3.09974 -0.00001 -0.00104 0.00003 -0.00098 3.09877 D23 -0.05209 -0.00002 -0.00147 0.00015 -0.00129 -0.05339 D24 0.00243 0.00001 -0.00012 0.00010 -0.00002 0.00241 D25 3.13378 -0.00000 -0.00055 0.00022 -0.00034 3.13344 D26 -3.09364 0.00002 0.00123 -0.00026 0.00100 -3.09263 D27 0.06320 0.00002 0.00095 0.00037 0.00134 0.06455 D28 0.00238 0.00000 0.00034 -0.00029 0.00004 0.00243 D29 -3.12396 0.00000 0.00005 0.00033 0.00038 -3.12358 D30 -0.00565 -0.00001 -0.00022 0.00016 -0.00005 -0.00571 D31 3.13579 -0.00000 -0.00002 0.00003 0.00001 3.13580 D32 -3.13695 -0.00000 0.00022 0.00004 0.00027 -3.13668 D33 0.00450 0.00000 0.00042 -0.00009 0.00033 0.00483 D34 0.00399 0.00000 0.00034 -0.00023 0.00011 0.00410 D35 3.14155 0.00000 0.00001 0.00005 0.00005 -3.14158 D36 -3.13745 -0.00000 0.00014 -0.00010 0.00005 -3.13741 D37 0.00010 -0.00000 -0.00019 0.00018 -0.00001 0.00009 D38 0.00081 0.00000 -0.00012 0.00003 -0.00009 0.00072 D39 3.13428 0.00000 0.00001 -0.00007 -0.00006 3.13422 D40 -3.13675 0.00000 0.00021 -0.00024 -0.00003 -3.13678 D41 -0.00328 0.00000 0.00034 -0.00034 -0.00000 -0.00328 D42 -0.00402 -0.00001 -0.00022 0.00023 0.00002 -0.00401 D43 3.12245 -0.00001 0.00007 -0.00040 -0.00032 3.12213 D44 -3.13754 -0.00000 -0.00035 0.00033 -0.00002 -3.13756 D45 -0.01107 -0.00000 -0.00006 -0.00030 -0.00035 -0.01142 D46 3.13334 -0.00002 0.00101 0.00019 0.00119 3.13453 D47 -0.02929 -0.00005 0.00109 0.00022 0.00129 -0.02800 D48 -0.01122 -0.00001 0.00078 -0.00068 0.00011 -0.01111 D49 3.10933 -0.00004 0.00086 -0.00065 0.00021 3.10954 D50 -3.13056 0.00002 -0.00091 -0.00035 -0.00127 -3.13183 D51 0.02037 0.00001 -0.00146 -0.00024 -0.00171 0.01866 D52 0.01402 0.00001 -0.00071 0.00052 -0.00019 0.01383 D53 -3.11824 -0.00000 -0.00126 0.00063 -0.00062 -3.11886 D54 0.00104 0.00001 -0.00025 0.00047 0.00022 0.00126 D55 3.13769 -0.00001 -0.00054 0.00032 -0.00022 3.13747 D56 -3.11965 0.00004 -0.00031 0.00044 0.00012 -3.11953 D57 0.01699 0.00002 -0.00060 0.00029 -0.00031 0.01668 D58 0.00680 -0.00001 -0.00039 -0.00009 -0.00047 0.00633 D59 -3.14098 -0.00002 -0.00044 -0.00021 -0.00065 3.14155 D60 -3.12986 0.00002 -0.00010 0.00006 -0.00004 -3.12990 D61 0.00554 -0.00000 -0.00015 -0.00007 -0.00022 0.00532 D62 -0.00409 0.00001 0.00046 -0.00007 0.00040 -0.00369 D63 3.12957 -0.00000 0.00049 -0.00012 0.00037 3.12994 D64 -3.13949 0.00002 0.00051 0.00006 0.00057 -3.13892 D65 -0.00584 0.00001 0.00054 0.00001 0.00055 -0.00529 D66 -0.00657 -0.00001 0.00010 -0.00016 -0.00006 -0.00663 D67 3.12584 0.00000 0.00064 -0.00027 0.00037 3.12620 D68 -3.14020 0.00000 0.00008 -0.00011 -0.00003 -3.14023 D69 -0.00779 0.00001 0.00061 -0.00022 0.00039 -0.00740 D70 3.09063 -0.00002 -0.00161 -0.00069 -0.00229 3.08834 D71 -0.04808 -0.00002 -0.00197 -0.00081 -0.00277 -0.05085 D72 0.00744 0.00000 0.00047 -0.00002 0.00045 0.00789 D73 -3.13127 -0.00000 0.00011 -0.00014 -0.00003 -3.13130 D74 -3.09127 -0.00000 0.00154 0.00050 0.00206 -3.08921 D75 0.05204 -0.00000 0.00110 0.00056 0.00168 0.05372 D76 -0.00494 -0.00000 -0.00041 -0.00010 -0.00051 -0.00545 D77 3.13837 -0.00000 -0.00085 -0.00005 -0.00090 3.13747 D78 -0.00404 -0.00000 -0.00031 0.00019 -0.00012 -0.00416 D79 3.14099 -0.00000 -0.00055 0.00023 -0.00032 3.14067 D80 3.13470 0.00000 0.00005 0.00030 0.00035 3.13505 D81 -0.00346 0.00000 -0.00019 0.00034 0.00015 -0.00331 D82 -0.00203 0.00000 0.00007 -0.00022 -0.00015 -0.00218 D83 -3.14130 -0.00001 -0.00069 0.00014 -0.00055 3.14134 D84 3.13610 0.00000 0.00031 -0.00026 0.00005 3.13615 D85 -0.00317 -0.00001 -0.00045 0.00010 -0.00035 -0.00351 D86 0.00452 0.00000 -0.00001 0.00009 0.00009 0.00461 D87 -3.14075 0.00000 0.00062 -0.00003 0.00059 -3.14016 D88 -3.13939 0.00001 0.00075 -0.00027 0.00048 -3.13891 D89 -0.00148 0.00001 0.00137 -0.00039 0.00099 -0.00049 D90 -0.00100 0.00000 0.00018 0.00007 0.00025 -0.00075 D91 3.13886 0.00000 0.00062 0.00001 0.00064 3.13950 D92 -3.13893 -0.00000 -0.00044 0.00019 -0.00025 -3.13918 D93 0.00093 -0.00000 0.00000 0.00013 0.00014 0.00107 Item Value Threshold Converged? Maximum Force 0.000276 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.026284 0.001800 NO RMS Displacement 0.008160 0.001200 NO Predicted change in Energy=-3.062238D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019568 0.081941 -0.180209 2 6 0 0.032900 -0.027708 1.352425 3 6 0 1.032877 -0.799784 1.948017 4 6 0 1.137387 -0.877441 3.331343 5 6 0 0.248924 -0.179718 4.144335 6 6 0 -0.747636 0.592126 3.560339 7 6 0 -0.855692 0.665198 2.173938 8 1 0 -1.649831 1.257165 1.736033 9 1 0 -1.450456 1.135150 4.181369 10 1 0 0.331302 -0.240954 5.222996 11 1 0 1.916429 -1.485877 3.775736 12 1 0 1.724134 -1.348459 1.322735 13 6 0 0.975852 1.168931 -0.635925 14 6 0 1.916213 0.903421 -1.628871 15 6 0 2.814599 1.877789 -2.055111 16 6 0 2.773219 3.136736 -1.478664 17 6 0 1.853475 3.429146 -0.480553 18 6 0 0.966898 2.444337 -0.065343 19 1 0 0.264718 2.681033 0.723611 20 1 0 1.835483 4.411904 -0.028428 21 17 0 3.902447 4.375689 -2.008260 22 1 0 3.541819 1.655338 -2.824771 23 1 0 1.966743 -0.083264 -2.067666 24 6 0 -1.446295 0.322840 -0.701758 25 6 0 -1.788591 1.382477 -1.540289 26 6 0 -3.087492 1.511720 -2.030857 27 6 0 -4.060301 0.581061 -1.693966 28 6 0 -3.728076 -0.486564 -0.862627 29 6 0 -2.436131 -0.613101 -0.372419 30 1 0 -2.185673 -1.444480 0.274841 31 1 0 -4.478814 -1.220356 -0.593673 32 1 0 -5.069418 0.682296 -2.075356 33 1 0 -3.331840 2.343768 -2.680649 34 1 0 -1.044494 2.115530 -1.820241 35 8 0 0.410085 -1.201784 -0.680851 36 1 0 -0.005686 -1.341100 -1.539003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537447 0.000000 3 C 2.532672 1.396706 0.000000 4 C 3.819680 2.420341 1.389440 0.000000 5 C 4.340764 2.804378 2.413064 1.391811 0.000000 6 C 3.844746 2.422461 2.776189 2.401120 1.389218 7 C 2.565404 1.394488 2.400814 2.773388 2.411747 8 H 2.776850 2.151659 3.387167 3.856182 3.386712 9 H 4.709570 3.399339 3.859894 3.386738 2.148987 10 H 5.424204 3.887909 3.395583 2.152496 1.083534 11 H 4.675001 3.397995 2.142882 1.083783 2.149997 12 H 2.710237 2.146052 1.081599 2.144909 3.391700 13 C 1.542752 2.504923 3.248976 4.466871 5.019777 14 C 2.553566 3.647191 4.058980 5.327454 6.105977 15 C 3.843544 4.793754 5.135072 6.278393 7.017774 16 C 4.337904 5.053525 5.501556 6.475008 6.999218 17 C 3.847373 4.315571 4.945219 5.795690 6.081783 18 C 2.562659 2.998905 3.818678 4.754025 5.012239 19 H 2.766403 2.790417 3.768996 4.497171 4.459316 20 H 4.713048 4.986604 5.631359 6.304963 6.404070 21 Cl 6.095920 6.757033 7.118432 7.984503 8.482593 22 H 4.706672 5.709126 5.924687 7.077711 7.923322 23 H 2.745035 3.929359 4.184641 5.519769 6.445864 24 C 1.538049 2.555497 3.798406 4.937812 5.158580 25 C 2.582761 3.697871 4.989111 6.115666 6.237538 26 C 3.857632 4.853172 6.176725 7.232625 7.219808 27 C 4.343743 5.138618 6.411805 7.375426 7.296161 28 C 3.813388 4.388843 5.537554 6.435441 6.401590 29 C 2.521866 3.068205 4.177714 5.153421 5.272419 30 H 2.688688 2.844380 3.684320 4.550436 4.743403 31 H 4.663883 5.056211 6.084062 6.860398 6.773711 32 H 5.427062 6.187685 7.458023 8.377923 8.228754 33 H 4.726437 5.762904 7.096283 8.154399 8.109887 34 H 2.806361 3.977444 5.197528 6.344863 6.520526 35 O 1.443328 2.378011 2.731377 4.090460 4.934877 36 H 1.967628 3.175979 3.678443 5.024128 5.806373 6 7 8 9 10 6 C 0.000000 7 C 1.392525 0.000000 8 H 2.141104 1.082978 0.000000 9 H 1.083748 2.145782 2.456482 0.000000 10 H 2.150013 3.395117 4.281140 2.480587 0.000000 11 H 3.385518 3.857140 4.939926 4.286051 2.481334 12 H 3.857770 3.381547 4.282959 4.941470 4.287025 13 C 4.572936 3.391700 3.539517 5.393925 6.060542 14 C 5.841310 4.711854 4.915729 6.719156 7.125280 15 C 6.773163 5.729422 5.889745 7.591831 7.976633 16 C 6.653045 5.711304 5.781906 7.340419 7.892020 17 C 5.580617 4.693115 4.680162 6.157264 6.951052 18 C 4.417679 3.391394 3.391403 5.058867 5.965006 19 H 3.665436 2.724401 2.591891 4.157844 5.365343 20 H 5.843155 5.111814 5.021267 6.265533 7.175590 21 Cl 8.182171 7.341553 7.387335 8.801486 9.292875 22 H 7.765274 6.730941 6.921901 8.618550 8.869605 23 H 6.284779 5.149518 5.417055 7.225802 7.473506 24 C 4.327367 2.955612 2.618628 4.950231 6.211314 25 C 5.265421 3.896187 3.281653 5.736974 7.271279 26 C 6.130420 4.835062 4.039942 6.435327 8.208434 27 C 6.211408 5.023672 4.246455 6.452741 8.234455 28 C 5.441436 4.335651 3.756691 5.767096 7.319404 29 C 4.446366 3.258184 2.926044 4.976436 6.253467 30 H 4.124344 3.134670 3.117867 4.738776 5.680482 31 H 5.870485 4.933761 4.423662 6.125389 7.611182 32 H 7.102605 5.984336 5.152741 7.242138 9.126123 33 H 6.978273 5.702274 4.849428 7.217178 9.086639 34 H 5.599958 4.253537 3.708141 6.094692 7.553345 35 O 4.748276 3.638356 4.016344 5.706493 5.982041 36 H 5.503739 4.305075 4.492222 6.398580 6.859192 11 12 13 14 15 11 H 0.000000 12 H 2.464361 0.000000 13 C 5.234065 3.276206 0.000000 14 C 5.909190 3.717504 1.393097 0.000000 15 C 6.791152 4.796627 2.428490 1.392182 0.000000 16 C 7.050628 5.391232 2.795173 2.396813 1.385262 17 C 6.502109 5.108238 2.429596 2.775222 2.410332 18 C 5.576924 4.109193 1.397249 2.391702 2.773833 19 H 5.422799 4.327314 2.154182 3.379573 3.855956 20 H 7.018692 5.917754 3.409529 3.857121 3.389373 21 Cl 8.470940 6.971832 4.553192 4.018171 2.724906 22 H 7.488379 5.434020 3.407613 2.153636 1.081993 23 H 6.009593 3.626899 2.144701 1.081037 2.136526 24 C 5.884498 4.116240 2.566515 3.535968 4.733355 25 C 7.086236 5.290950 2.916440 3.736698 4.658297 26 C 8.230512 6.525255 4.309768 5.056549 5.913482 27 C 8.361290 6.803178 5.179563 5.985555 7.005439 28 C 7.373837 5.936773 4.991893 5.863207 7.058242 29 C 6.075665 4.552154 3.858329 4.777176 6.050302 30 H 5.393071 4.048937 4.201744 5.095314 6.439633 31 H 7.749927 6.493505 5.955154 6.817510 8.057802 32 H 9.366873 7.862782 6.233303 7.003377 7.974167 33 H 9.159444 7.431185 4.910942 5.542824 6.195736 34 H 7.283691 5.435331 2.525956 3.204936 3.873537 35 O 4.712849 2.400540 2.437704 2.756638 4.141745 36 H 5.653489 3.343932 2.842398 2.956290 4.310641 16 17 18 19 20 16 C 0.000000 17 C 1.388401 0.000000 18 C 2.395764 1.388621 0.000000 19 H 3.369014 2.129280 1.082373 0.000000 20 H 2.146761 1.081921 2.151074 2.455357 0.000000 21 Cl 1.758019 2.725457 4.015282 4.854693 2.862409 22 H 2.144129 3.390023 3.855798 4.937859 4.281328 23 H 3.371309 3.856006 3.376056 4.281291 4.937839 24 C 5.130876 4.537241 3.275557 3.243503 5.286197 25 C 4.887876 4.310052 3.300869 3.320779 4.959543 26 C 6.106843 5.522058 4.601206 4.493518 6.054459 27 C 7.298960 6.675081 5.603297 5.381482 7.225624 28 C 7.468242 6.828798 5.591836 5.337811 7.459495 29 C 6.513246 5.895098 4.585066 4.398544 6.604217 30 H 6.975165 6.374761 5.017702 4.819302 7.110478 31 H 8.506435 7.856752 6.585202 6.281495 8.480106 32 H 8.239373 7.616760 6.601671 6.346824 8.110336 33 H 6.272584 5.736372 5.032802 4.963665 6.165443 34 H 3.966670 3.452329 2.689513 2.916336 4.096119 35 O 5.004364 4.854793 3.739397 4.131576 5.828457 36 H 5.270386 5.228006 4.176976 4.622780 6.226459 21 22 23 24 25 21 Cl 0.000000 22 H 2.863049 0.000000 23 H 4.861351 2.465118 0.000000 24 C 6.836780 5.582474 3.698574 0.000000 25 C 6.447187 5.489774 4.065594 1.393962 0.000000 26 C 7.553944 6.678225 5.300058 2.423524 1.394455 27 C 8.826286 7.760478 6.075050 2.807879 2.413825 28 C 9.120245 7.828738 5.834872 2.426426 2.777435 29 C 8.230527 6.848046 4.747619 1.401508 2.401158 30 H 8.726518 7.212533 4.958105 2.150313 3.382906 31 H 10.176557 8.807836 6.709011 3.404308 3.861103 32 H 9.702578 8.698381 7.077690 3.891402 3.397113 33 H 7.544251 6.909551 5.860137 3.399330 2.146187 34 H 5.442049 4.717534 3.736772 2.150857 1.081397 35 O 6.713182 4.750505 2.365910 2.402304 3.500174 36 H 6.940849 4.818364 2.398356 2.354789 3.255245 26 27 28 29 30 26 C 0.000000 27 C 1.387796 0.000000 28 C 2.401717 1.393313 0.000000 29 C 2.773004 2.410485 1.387602 0.000000 30 H 3.855987 3.390169 2.142532 1.082989 0.000000 31 H 3.386076 2.151953 1.083694 2.142491 2.462325 32 H 2.148943 1.083524 2.153171 3.392971 4.285159 33 H 1.083624 2.147402 3.387180 3.856592 4.939580 34 H 2.140744 3.386094 3.858696 3.387960 4.285479 35 O 4.628031 4.918261 4.203447 2.922777 2.776726 36 H 4.228242 4.489835 3.878648 2.792484 2.837791 31 32 33 34 35 31 H 0.000000 32 H 2.482797 0.000000 33 H 4.286490 2.479122 0.000000 34 H 4.942384 4.280100 2.454454 0.000000 35 O 4.889712 5.959813 5.529208 3.797182 0.000000 36 H 4.573522 5.479342 5.093615 3.620292 0.963691 36 36 H 0.000000 Stoichiometry C19H15ClO Framework group C1[X(C19H15ClO)] Deg. of freedom 102 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 0.706304 0.004519 0.734985 2 6 0 1.294193 -1.308517 0.192707 3 6 0 1.184884 -2.472622 0.956707 4 6 0 1.660914 -3.684576 0.471830 5 6 0 2.248538 -3.756448 -0.787801 6 6 0 2.359700 -2.603789 -1.555230 7 6 0 1.887699 -1.388208 -1.066658 8 1 0 1.999066 -0.496452 -1.670984 9 1 0 2.821228 -2.643982 -2.534967 10 1 0 2.619434 -4.702075 -1.164988 11 1 0 1.572288 -4.576522 1.081062 12 1 0 0.733556 -2.423726 1.938425 13 6 0 -0.804047 0.040270 0.422499 14 6 0 -1.733327 0.309505 1.424831 15 6 0 -3.098344 0.352933 1.154622 16 6 0 -3.541335 0.122142 -0.137448 17 6 0 -2.640327 -0.157633 -1.156059 18 6 0 -1.282566 -0.200128 -0.868056 19 1 0 -0.592061 -0.433588 -1.668200 20 1 0 -2.996096 -0.347223 -2.160069 21 17 0 -5.262578 0.174155 -0.491355 22 1 0 -3.808301 0.559574 1.944539 23 1 0 -1.394929 0.469967 2.438922 24 6 0 1.453789 1.241934 0.209948 25 6 0 0.821892 2.305355 -0.432683 26 6 0 1.545766 3.428950 -0.830229 27 6 0 2.909760 3.506900 -0.586460 28 6 0 3.550925 2.453396 0.061892 29 6 0 2.830667 1.334302 0.454695 30 1 0 3.336111 0.518438 0.956450 31 1 0 4.615378 2.503387 0.258956 32 1 0 3.471588 4.380190 -0.895876 33 1 0 1.034428 4.243753 -1.329099 34 1 0 -0.241239 2.267871 -0.627021 35 8 0 0.899119 -0.039615 2.164695 36 1 0 0.969918 0.866958 2.483775 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3635831 0.2081324 0.1553634 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 707 symmetry adapted cartesian basis functions of A symmetry. There are 665 symmetry adapted basis functions of A symmetry. 665 basis functions, 1019 primitive gaussians, 707 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1668.3791308660 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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. One-electron integrals computed using PRISM. NBasis= 665 RedAO= T EigKep= 1.02D-06 NBF= 665 NBsUse= 660 1.00D-06 EigRej= 8.70D-07 NBFU= 660 Initial guess from the checkpoint file: "/scratch/webmo-13362/672912/Gau-10999.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.000330 -0.000176 0.001049 Ang= -0.13 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. SCF Done: E(RB3LYP) = -1268.72725745 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0036 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 -0.000006517 0.000046566 -0.000033271 2 6 -0.000004102 -0.000066318 -0.000056787 3 6 0.000019635 -0.000001384 0.000008348 4 6 0.000020727 -0.000019616 -0.000040137 5 6 -0.000037581 0.000026941 0.000002130 6 6 0.000035069 -0.000004035 0.000043335 7 6 -0.000013845 0.000020883 -0.000042234 8 1 -0.000000734 -0.000018400 0.000000177 9 1 0.000002780 -0.000002468 -0.000006908 10 1 0.000004472 -0.000004426 -0.000007183 11 1 -0.000007663 0.000004356 -0.000001609 12 1 0.000007635 -0.000001239 -0.000017128 13 6 0.000157539 -0.000090481 -0.000019685 14 6 -0.000071139 -0.000026963 -0.000042668 15 6 0.000033834 0.000124402 -0.000000133 16 6 0.000043442 -0.000075727 -0.000062112 17 6 -0.000092614 -0.000013982 0.000050946 18 6 -0.000008535 0.000089622 -0.000022042 19 1 0.000000586 -0.000005118 0.000017041 20 1 0.000003151 -0.000005159 -0.000002450 21 17 0.000002246 0.000006919 0.000006232 22 1 -0.000006321 -0.000001038 -0.000000552 23 1 0.000057610 0.000042559 0.000095194 24 6 -0.000007778 0.000020442 -0.000030609 25 6 0.000013227 -0.000005458 -0.000006224 26 6 -0.000022943 0.000000822 -0.000002031 27 6 -0.000001216 0.000016146 -0.000003580 28 6 0.000011433 -0.000017421 0.000011564 29 6 0.000014939 0.000000353 0.000012212 30 1 0.000012529 -0.000009472 0.000008400 31 1 0.000007543 0.000007864 0.000003991 32 1 0.000006893 -0.000000977 -0.000001831 33 1 -0.000001934 -0.000006118 0.000001424 34 1 -0.000009488 -0.000008398 0.000005468 35 8 -0.000127949 -0.000070968 0.000170461 36 1 -0.000034934 0.000047293 -0.000037749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170461 RMS 0.000041464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000214871 RMS 0.000039603 Search for a local minimum. Step number 15 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 DE= -3.81D-06 DEPred=-3.06D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 3.27D-02 DXNew= 3.0118D+00 9.8111D-02 Trust test= 1.25D+00 RLast= 3.27D-02 DXMaxT set to 1.79D+00 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00076 0.00319 0.00613 0.00658 0.01688 Eigenvalues --- 0.01911 0.02065 0.02452 0.02721 0.02755 Eigenvalues --- 0.02817 0.02825 0.02826 0.02828 0.02842 Eigenvalues --- 0.02845 0.02847 0.02850 0.02859 0.02860 Eigenvalues --- 0.02861 0.02862 0.02865 0.02866 0.02867 Eigenvalues --- 0.02869 0.02873 0.02877 0.02884 0.02909 Eigenvalues --- 0.02955 0.07099 0.08769 0.11105 0.15435 Eigenvalues --- 0.15645 0.15807 0.15968 0.15975 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16015 0.16026 0.16063 0.16275 0.17659 Eigenvalues --- 0.18437 0.21957 0.21997 0.22004 0.22021 Eigenvalues --- 0.22076 0.22993 0.23312 0.23582 0.24031 Eigenvalues --- 0.24908 0.24968 0.27016 0.27576 0.30375 Eigenvalues --- 0.31131 0.32587 0.32958 0.33241 0.33242 Eigenvalues --- 0.33245 0.33247 0.33251 0.33258 0.33268 Eigenvalues --- 0.33308 0.33399 0.33515 0.33576 0.33739 Eigenvalues --- 0.34079 0.36122 0.43823 0.49221 0.50319 Eigenvalues --- 0.50397 0.50539 0.50656 0.50748 0.51672 Eigenvalues --- 0.54664 0.55664 0.56132 0.56382 0.56419 Eigenvalues --- 0.56592 0.56723 0.56763 0.56808 0.57052 Eigenvalues --- 0.57247 0.60548 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.34182653D-05. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.98213 0.58344 -1.59121 -0.09145 0.09289 RFO-DIIS coefs: -0.05809 0.03653 0.00096 0.04481 0.00000 Iteration 1 RMS(Cart)= 0.01563965 RMS(Int)= 0.00006804 Iteration 2 RMS(Cart)= 0.00011350 RMS(Int)= 0.00000625 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90535 -0.00011 -0.00000 -0.00003 -0.00003 2.90532 R2 2.91538 0.00010 0.00004 0.00003 0.00007 2.91545 R3 2.90649 -0.00002 -0.00071 0.00060 -0.00011 2.90639 R4 2.72750 -0.00007 0.00053 -0.00052 0.00001 2.72750 R5 2.63939 -0.00001 0.00067 -0.00030 0.00038 2.63977 R6 2.63520 -0.00002 -0.00076 0.00035 -0.00041 2.63479 R7 2.62566 -0.00003 -0.00061 0.00025 -0.00036 2.62530 R8 2.04393 0.00002 -0.00004 0.00002 -0.00001 2.04391 R9 2.63014 0.00003 0.00057 -0.00026 0.00031 2.63045 R10 2.04805 -0.00001 -0.00002 0.00000 -0.00002 2.04804 R11 2.62524 -0.00002 -0.00051 0.00018 -0.00033 2.62492 R12 2.04758 -0.00001 -0.00006 0.00003 -0.00002 2.04756 R13 2.63149 0.00002 0.00061 -0.00030 0.00032 2.63181 R14 2.04799 -0.00001 -0.00006 0.00004 -0.00002 2.04796 R15 2.04653 -0.00001 0.00004 -0.00006 -0.00002 2.04651 R16 2.63257 -0.00001 -0.00086 0.00024 -0.00062 2.63195 R17 2.64042 0.00005 0.00089 -0.00028 0.00061 2.64103 R18 2.63084 0.00008 0.00088 -0.00022 0.00066 2.63150 R19 2.04286 -0.00007 -0.00018 0.00006 -0.00012 2.04274 R20 2.61777 -0.00006 -0.00083 0.00020 -0.00063 2.61714 R21 2.04467 -0.00000 -0.00006 0.00005 -0.00001 2.04466 R22 2.62370 0.00005 0.00085 -0.00024 0.00062 2.62432 R23 3.32218 0.00000 0.00018 -0.00010 0.00008 3.32225 R24 2.62411 -0.00006 -0.00089 0.00020 -0.00069 2.62343 R25 2.04453 -0.00001 -0.00005 0.00003 -0.00002 2.04452 R26 2.04539 0.00001 0.00002 -0.00000 0.00002 2.04541 R27 2.63421 -0.00001 0.00053 -0.00020 0.00033 2.63454 R28 2.64847 -0.00002 -0.00044 0.00019 -0.00025 2.64822 R29 2.63514 0.00002 -0.00039 0.00014 -0.00025 2.63489 R30 2.04354 -0.00001 0.00004 -0.00003 0.00001 2.04355 R31 2.62255 -0.00001 0.00040 -0.00020 0.00020 2.62276 R32 2.04775 -0.00000 -0.00006 0.00004 -0.00002 2.04774 R33 2.63298 0.00001 -0.00037 0.00014 -0.00022 2.63276 R34 2.04756 -0.00001 -0.00004 0.00003 -0.00001 2.04755 R35 2.62219 -0.00002 0.00029 -0.00012 0.00017 2.62235 R36 2.04789 -0.00001 -0.00004 0.00001 -0.00003 2.04786 R37 2.04655 0.00001 -0.00000 -0.00002 -0.00002 2.04653 R38 1.82111 0.00004 0.00014 -0.00007 0.00007 1.82118 A1 1.89937 -0.00007 -0.00197 0.00027 -0.00170 1.89767 A2 1.96153 0.00007 0.00038 0.00062 0.00100 1.96253 A3 1.84646 -0.00008 0.00021 -0.00050 -0.00029 1.84617 A4 1.96926 0.00001 0.00075 0.00025 0.00100 1.97026 A5 1.90936 0.00016 0.00136 -0.00054 0.00081 1.91017 A6 1.87321 -0.00008 -0.00067 -0.00019 -0.00086 1.87235 A7 2.08168 -0.00007 -0.00045 0.00024 -0.00021 2.08147 A8 2.12950 0.00004 0.00028 -0.00012 0.00016 2.12966 A9 2.07108 0.00003 0.00010 -0.00010 0.00001 2.07109 A10 2.10516 -0.00001 -0.00007 0.00007 -0.00000 2.10516 A11 2.08457 -0.00000 -0.00020 0.00003 -0.00017 2.08440 A12 2.09340 0.00002 0.00026 -0.00009 0.00017 2.09357 A13 2.10078 -0.00000 0.00001 -0.00001 -0.00000 2.10078 A14 2.08711 0.00001 0.00018 -0.00003 0.00015 2.08726 A15 2.09529 -0.00000 -0.00019 0.00004 -0.00015 2.09514 A16 2.08391 0.00001 -0.00001 -0.00001 -0.00002 2.08389 A17 2.09976 -0.00001 -0.00017 0.00004 -0.00013 2.09963 A18 2.09951 0.00000 0.00018 -0.00003 0.00015 2.09966 A19 2.09827 -0.00000 0.00002 0.00001 0.00003 2.09829 A20 2.09752 0.00001 0.00024 -0.00009 0.00016 2.09768 A21 2.08737 -0.00000 -0.00026 0.00008 -0.00018 2.08719 A22 2.10715 -0.00003 -0.00005 0.00004 -0.00001 2.10714 A23 2.09516 0.00001 0.00038 -0.00010 0.00029 2.09545 A24 2.08077 0.00002 -0.00034 0.00006 -0.00028 2.08049 A25 2.10807 0.00021 0.00086 -0.00002 0.00085 2.10892 A26 2.11575 -0.00019 -0.00103 0.00005 -0.00098 2.11477 A27 2.05936 -0.00003 0.00015 -0.00004 0.00012 2.05948 A28 2.11815 -0.00001 -0.00008 -0.00002 -0.00010 2.11804 A29 2.08842 0.00000 -0.00031 -0.00005 -0.00036 2.08807 A30 2.07643 0.00000 0.00038 0.00008 0.00046 2.07689 A31 2.08218 0.00001 -0.00003 0.00003 0.00001 2.08219 A32 2.10321 -0.00001 -0.00029 0.00006 -0.00024 2.10297 A33 2.09778 -0.00000 0.00032 -0.00009 0.00023 2.09801 A34 2.10638 -0.00000 0.00005 -0.00001 0.00004 2.10642 A35 2.08971 0.00001 0.00042 -0.00012 0.00031 2.09002 A36 2.08708 -0.00001 -0.00048 0.00013 -0.00035 2.08673 A37 2.08121 0.00000 0.00003 -0.00004 -0.00000 2.08120 A38 2.09756 -0.00000 -0.00041 0.00015 -0.00026 2.09731 A39 2.10439 0.00000 0.00037 -0.00011 0.00026 2.10465 A40 2.11901 0.00003 -0.00012 0.00007 -0.00005 2.11896 A41 2.09605 -0.00002 -0.00025 0.00014 -0.00011 2.09594 A42 2.06810 -0.00001 0.00037 -0.00021 0.00016 2.06826 A43 2.15415 0.00009 -0.00021 -0.00013 -0.00029 2.15386 A44 2.06107 -0.00011 -0.00007 0.00021 0.00018 2.06125 A45 2.06641 0.00002 -0.00005 -0.00007 -0.00010 2.06631 A46 2.10692 -0.00002 -0.00000 0.00006 0.00005 2.10697 A47 2.09677 0.00001 -0.00041 0.00021 -0.00020 2.09658 A48 2.07949 0.00001 0.00041 -0.00027 0.00015 2.07964 A49 2.10063 -0.00000 -0.00005 0.00002 -0.00002 2.10060 A50 2.08537 0.00001 0.00021 -0.00008 0.00014 2.08550 A51 2.09719 -0.00000 -0.00016 0.00005 -0.00011 2.09708 A52 2.08466 0.00000 0.00005 -0.00005 0.00001 2.08467 A53 2.09987 -0.00000 -0.00018 0.00005 -0.00013 2.09974 A54 2.09865 0.00000 0.00013 -0.00000 0.00012 2.09877 A55 2.09748 -0.00000 -0.00004 0.00003 -0.00001 2.09747 A56 2.09641 0.00000 0.00022 -0.00010 0.00011 2.09652 A57 2.08930 -0.00000 -0.00018 0.00007 -0.00010 2.08919 A58 2.11024 -0.00000 0.00008 0.00001 0.00007 2.11032 A59 2.08262 -0.00001 0.00032 -0.00017 0.00016 2.08278 A60 2.09032 0.00001 -0.00040 0.00016 -0.00024 2.09008 A61 1.88497 -0.00010 -0.00042 -0.00022 -0.00065 1.88432 D1 -1.44414 -0.00003 -0.00330 0.00017 -0.00313 -1.44727 D2 1.65064 -0.00004 -0.00508 0.00077 -0.00431 1.64633 D3 2.64487 -0.00003 -0.00306 -0.00080 -0.00386 2.64101 D4 -0.54353 -0.00004 -0.00483 -0.00020 -0.00504 -0.54857 D5 0.60590 0.00008 -0.00259 -0.00059 -0.00318 0.60272 D6 -2.58250 0.00008 -0.00437 0.00001 -0.00436 -2.58686 D7 2.24676 -0.00006 -0.02017 -0.00103 -0.02120 2.22556 D8 -0.89065 -0.00008 -0.01927 -0.00044 -0.01971 -0.91036 D9 -1.84675 -0.00002 -0.02064 0.00017 -0.02047 -1.86722 D10 1.29903 -0.00004 -0.01974 0.00075 -0.01899 1.28004 D11 0.23708 -0.00002 -0.02008 -0.00028 -0.02036 0.21672 D12 -2.90033 -0.00004 -0.01918 0.00031 -0.01887 -2.91920 D13 2.19730 0.00003 0.01488 0.00037 0.01525 2.21254 D14 -1.00526 0.00004 0.01069 0.00042 0.01111 -0.99416 D15 0.04165 0.00007 0.01662 -0.00066 0.01596 0.05762 D16 3.12228 0.00007 0.01243 -0.00061 0.01182 3.13410 D17 -2.06297 -0.00008 0.01494 -0.00002 0.01492 -2.04805 D18 1.01766 -0.00008 0.01074 0.00004 0.01078 1.02843 D19 2.65283 0.00002 0.00135 0.00079 0.00215 2.65498 D20 -1.58702 -0.00002 -0.00017 0.00057 0.00040 -1.58662 D21 0.55512 0.00003 0.00115 0.00043 0.00157 0.55669 D22 3.09877 -0.00000 -0.00140 0.00025 -0.00115 3.09762 D23 -0.05339 -0.00000 -0.00160 0.00040 -0.00120 -0.05458 D24 0.00241 0.00000 0.00031 -0.00033 -0.00001 0.00239 D25 3.13344 0.00000 0.00011 -0.00017 -0.00006 3.13338 D26 -3.09263 0.00001 0.00157 -0.00036 0.00121 -3.09142 D27 0.06455 0.00001 0.00173 -0.00014 0.00158 0.06613 D28 0.00243 0.00000 -0.00021 0.00025 0.00003 0.00246 D29 -3.12358 0.00000 -0.00005 0.00046 0.00041 -3.12318 D30 -0.00571 -0.00000 -0.00017 0.00014 -0.00003 -0.00574 D31 3.13580 -0.00000 0.00001 0.00005 0.00006 3.13586 D32 -3.13668 -0.00000 0.00003 -0.00001 0.00002 -3.13666 D33 0.00483 -0.00000 0.00022 -0.00011 0.00011 0.00494 D34 0.00410 0.00000 -0.00008 0.00013 0.00005 0.00415 D35 -3.14158 0.00000 -0.00019 0.00012 -0.00008 3.14152 D36 -3.13741 -0.00000 -0.00026 0.00023 -0.00004 -3.13744 D37 0.00009 -0.00000 -0.00038 0.00021 -0.00017 -0.00007 D38 0.00072 0.00000 0.00018 -0.00022 -0.00003 0.00068 D39 3.13422 -0.00000 0.00018 -0.00025 -0.00007 3.13415 D40 -3.13678 0.00000 0.00030 -0.00020 0.00010 -3.13669 D41 -0.00328 -0.00000 0.00029 -0.00023 0.00006 -0.00322 D42 -0.00401 -0.00000 -0.00004 0.00003 -0.00001 -0.00402 D43 3.12213 -0.00001 -0.00019 -0.00019 -0.00037 3.12176 D44 -3.13756 -0.00000 -0.00003 0.00006 0.00003 -3.13753 D45 -0.01142 -0.00000 -0.00018 -0.00015 -0.00034 -0.01176 D46 3.13453 -0.00002 0.00158 0.00009 0.00166 3.13619 D47 -0.02800 -0.00006 0.00117 0.00025 0.00141 -0.02660 D48 -0.01111 -0.00000 0.00069 -0.00048 0.00022 -0.01090 D49 3.10954 -0.00004 0.00028 -0.00032 -0.00004 3.10950 D50 -3.13183 0.00003 -0.00152 -0.00006 -0.00158 -3.13341 D51 0.01866 0.00002 -0.00200 -0.00005 -0.00206 0.01660 D52 0.01383 0.00001 -0.00064 0.00051 -0.00013 0.01370 D53 -3.11886 0.00000 -0.00113 0.00052 -0.00061 -3.11947 D54 0.00126 0.00000 -0.00007 0.00001 -0.00006 0.00120 D55 3.13747 -0.00001 -0.00073 0.00060 -0.00014 3.13734 D56 -3.11953 0.00004 0.00035 -0.00015 0.00020 -3.11933 D57 0.01668 0.00003 -0.00031 0.00044 0.00013 0.01681 D58 0.00633 0.00000 -0.00063 0.00045 -0.00018 0.00615 D59 3.14155 -0.00001 -0.00076 0.00063 -0.00012 3.14143 D60 -3.12990 0.00001 0.00003 -0.00014 -0.00011 -3.13000 D61 0.00532 0.00000 -0.00010 0.00005 -0.00005 0.00527 D62 -0.00369 0.00000 0.00068 -0.00042 0.00026 -0.00343 D63 3.12994 -0.00000 0.00065 -0.00021 0.00045 3.13039 D64 -3.13892 0.00001 0.00080 -0.00060 0.00020 -3.13872 D65 -0.00529 0.00000 0.00078 -0.00039 0.00039 -0.00490 D66 -0.00663 -0.00001 -0.00003 -0.00007 -0.00010 -0.00673 D67 3.12620 -0.00000 0.00045 -0.00008 0.00037 3.12657 D68 -3.14023 -0.00000 -0.00000 -0.00029 -0.00029 -3.14052 D69 -0.00740 0.00000 0.00047 -0.00029 0.00018 -0.00722 D70 3.08834 -0.00000 -0.00295 -0.00018 -0.00312 3.08522 D71 -0.05085 -0.00000 -0.00301 -0.00035 -0.00335 -0.05420 D72 0.00789 0.00000 0.00128 -0.00025 0.00103 0.00891 D73 -3.13130 0.00000 0.00121 -0.00042 0.00079 -3.13051 D74 -3.08921 -0.00001 0.00268 0.00014 0.00284 -3.08637 D75 0.05372 -0.00000 0.00213 0.00038 0.00253 0.05625 D76 -0.00545 -0.00000 -0.00129 0.00019 -0.00110 -0.00656 D77 3.13747 0.00000 -0.00183 0.00043 -0.00141 3.13607 D78 -0.00416 -0.00000 -0.00034 0.00005 -0.00029 -0.00445 D79 3.14067 0.00000 -0.00073 0.00031 -0.00041 3.14026 D80 3.13505 0.00000 -0.00028 0.00022 -0.00005 3.13499 D81 -0.00331 0.00000 -0.00066 0.00048 -0.00018 -0.00348 D82 -0.00218 -0.00000 -0.00062 0.00021 -0.00040 -0.00258 D83 3.14134 0.00000 -0.00112 0.00060 -0.00053 3.14081 D84 3.13615 -0.00000 -0.00023 -0.00005 -0.00028 3.13587 D85 -0.00351 0.00000 -0.00073 0.00033 -0.00041 -0.00392 D86 0.00461 -0.00000 0.00060 -0.00027 0.00033 0.00494 D87 -3.14016 -0.00000 0.00128 -0.00051 0.00077 -3.13939 D88 -3.13891 -0.00000 0.00111 -0.00065 0.00046 -3.13845 D89 -0.00049 -0.00000 0.00179 -0.00089 0.00090 0.00040 D90 -0.00075 0.00000 0.00036 0.00007 0.00043 -0.00032 D91 3.13950 -0.00000 0.00091 -0.00017 0.00074 3.14024 D92 -3.13918 0.00000 -0.00031 0.00031 -0.00001 -3.13919 D93 0.00107 0.00000 0.00024 0.00006 0.00030 0.00137 Item Value Threshold Converged? Maximum Force 0.000215 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.061021 0.001800 NO RMS Displacement 0.015644 0.001200 NO Predicted change in Energy=-5.039461D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022555 0.083134 -0.182803 2 6 0 0.033713 -0.029826 1.349440 3 6 0 1.032453 -0.807318 1.940512 4 6 0 1.141544 -0.887276 3.323162 5 6 0 0.259077 -0.186515 4.140342 6 6 0 -0.735949 0.590475 3.560983 7 6 0 -0.848667 0.665876 2.174909 8 1 0 -1.641999 1.261779 1.740923 9 1 0 -1.434184 1.135872 4.185077 10 1 0 0.345096 -0.249698 5.218593 11 1 0 1.919384 -1.499727 3.764107 12 1 0 1.718862 -1.358246 1.311892 13 6 0 0.973412 1.170625 -0.636251 14 6 0 1.928716 0.901034 -1.613248 15 6 0 2.828767 1.876223 -2.035214 16 6 0 2.773355 3.139561 -1.470470 17 6 0 1.837807 3.436335 -0.488001 18 6 0 0.950267 2.451177 -0.076912 19 1 0 0.235438 2.691325 0.699555 20 1 0 1.808792 4.423051 -0.045187 21 17 0 3.904169 4.379610 -1.994224 22 1 0 3.567846 1.650385 -2.792480 23 1 0 1.989809 -0.089269 -2.042284 24 6 0 -1.449950 0.325446 -0.701699 25 6 0 -1.789470 1.376944 -1.551816 26 6 0 -3.088417 1.505574 -2.042050 27 6 0 -4.064261 0.582217 -1.693597 28 6 0 -3.734759 -0.477571 -0.851411 29 6 0 -2.442522 -0.603513 -0.361567 30 1 0 -2.194226 -1.429289 0.293630 31 1 0 -4.487559 -1.206023 -0.573904 32 1 0 -5.073591 0.683352 -2.074433 33 1 0 -3.330721 2.331313 -2.700582 34 1 0 -1.042918 2.103993 -1.840759 35 8 0 0.404752 -1.200036 -0.686876 36 1 0 -0.012004 -1.335988 -1.545131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537431 0.000000 3 C 2.532669 1.396904 0.000000 4 C 3.819504 2.420348 1.389249 0.000000 5 C 4.340692 2.804367 2.413039 1.391976 0.000000 6 C 3.844770 2.422411 2.776148 2.401101 1.389046 7 C 2.565317 1.394272 2.400803 2.773392 2.411762 8 H 2.777143 2.151630 3.387283 3.856167 3.386570 9 H 4.709494 3.399178 3.859839 3.386798 2.148916 10 H 5.424115 3.887885 3.395470 2.152555 1.083521 11 H 4.674899 3.398085 2.142797 1.083774 2.150046 12 H 2.710023 2.146121 1.081593 2.144835 3.391763 13 C 1.542790 2.503415 3.248915 4.465442 5.016766 14 C 2.553936 3.638002 4.043632 5.309033 6.088863 15 C 3.844038 4.785523 5.121965 6.260658 6.999692 16 C 4.337850 5.050004 5.499399 6.469708 6.990392 17 C 3.846823 4.318011 4.955286 5.805459 6.085967 18 C 2.562269 3.004984 3.833346 4.768894 5.021991 19 H 2.765461 2.804943 3.796802 4.528877 4.485704 20 H 4.712499 4.992395 5.648226 6.323809 6.416258 21 Cl 6.095909 6.753047 7.115695 7.977893 8.471664 22 H 4.707193 5.698132 5.905060 7.051790 7.898492 23 H 2.745360 3.915819 4.158700 5.490389 6.421040 24 C 1.537993 2.556295 3.798257 4.938222 5.160256 25 C 2.582659 3.704090 4.993056 6.122331 6.248329 26 C 3.857414 4.858739 6.179954 7.239046 7.231241 27 C 4.343613 5.140823 6.412024 7.377512 7.301852 28 C 3.813382 4.386981 5.534426 6.432203 6.399456 29 C 2.521841 3.064050 4.173315 5.148133 5.266850 30 H 2.688972 2.834950 3.675667 4.538634 4.728676 31 H 4.663813 5.052187 6.078799 6.853869 6.767132 32 H 5.426923 6.189999 7.458261 8.380262 8.235135 33 H 4.726254 5.770361 7.101271 8.163697 8.125537 34 H 2.806034 3.986187 5.203932 6.354969 6.535686 35 O 1.443332 2.377739 2.729726 4.089142 4.934620 36 H 1.967221 3.175955 3.676968 5.023175 5.806839 6 7 8 9 10 6 C 0.000000 7 C 1.392692 0.000000 8 H 2.141073 1.082968 0.000000 9 H 1.083736 2.145811 2.456203 0.000000 10 H 2.149936 3.395197 4.281040 2.480685 0.000000 11 H 3.385410 3.857136 4.939903 4.286026 2.481226 12 H 3.857722 3.381431 4.282988 4.941409 4.287007 13 C 4.568945 3.387826 3.535482 5.389149 6.057334 14 C 5.828340 4.703115 4.912291 6.707072 7.106764 15 C 6.758533 5.719580 5.884258 7.577129 7.956499 16 C 6.642934 5.703240 5.773599 7.328258 7.882073 17 C 5.578298 4.688676 4.669673 6.151074 6.955591 18 C 4.420386 3.390304 3.382164 5.057686 5.975227 19 H 3.680344 2.730274 2.579306 4.166046 5.392898 20 H 5.845409 5.109529 5.009170 6.262394 7.189185 21 Cl 8.169979 7.332322 7.377816 8.786558 9.280206 22 H 7.746777 6.719360 6.917025 8.600659 8.841591 23 H 6.268047 5.139252 5.415534 7.211430 7.446553 24 C 4.330184 2.958430 2.622976 4.953547 6.213119 25 C 5.279124 3.908863 3.298051 5.752938 7.282910 26 C 6.145362 4.848124 4.057393 6.453702 8.221127 27 C 6.219995 5.031141 4.257357 6.463950 8.240928 28 C 5.440845 4.335390 3.758348 5.767327 7.317246 29 C 4.441215 3.253525 2.922432 4.971336 6.247734 30 H 4.108724 3.120810 3.105070 4.722402 5.665233 31 H 5.865089 4.929656 4.421050 6.120088 7.604087 32 H 7.112079 5.992261 5.164043 7.254759 9.133509 33 H 6.997896 5.718801 4.870590 7.241425 9.104207 34 H 5.618165 4.269836 3.727823 6.115640 7.569736 35 O 4.748835 3.639024 4.017950 5.707370 5.981744 36 H 5.505248 4.306526 4.494822 6.400624 6.859702 11 12 13 14 15 11 H 0.000000 12 H 2.464465 0.000000 13 C 5.233431 3.278132 0.000000 14 C 5.888946 3.702004 1.392770 0.000000 15 C 6.771716 4.785060 2.428438 1.392530 0.000000 16 C 7.046492 5.392937 2.795071 2.396832 1.384930 17 C 6.515504 5.122673 2.429526 2.775283 2.410357 18 C 5.594842 4.126890 1.397572 2.391785 2.773857 19 H 5.458212 4.355977 2.154416 3.379554 3.855996 20 H 7.042887 5.939121 3.409617 3.857175 3.389232 21 Cl 8.465480 6.973447 4.553132 4.018463 2.724907 22 H 7.458517 5.414469 3.407431 2.153802 1.081985 23 H 5.975661 3.596417 2.144138 1.080974 2.137068 24 C 5.884480 4.114698 2.567351 3.546492 4.742424 25 C 7.091536 5.290604 2.917934 3.749023 4.670232 26 C 8.235373 6.523827 4.311254 5.071584 5.928785 27 C 8.362120 6.800211 5.180960 6.001989 7.021751 28 C 7.370017 5.932744 4.992967 5.878427 7.072596 29 C 6.070471 4.548319 3.858966 4.789373 6.061079 30 H 5.382469 4.044028 4.202161 5.105413 6.448285 31 H 7.742967 6.488379 5.956052 6.832900 8.072441 32 H 9.367822 7.859563 6.234745 7.020853 7.991980 33 H 9.166934 7.430416 4.912659 5.557848 6.212014 34 H 7.292226 5.436335 2.527370 3.213951 3.883251 35 O 4.711176 2.397288 2.438436 2.755926 4.142129 36 H 5.651999 3.340505 2.842573 2.962314 4.316070 16 17 18 19 20 16 C 0.000000 17 C 1.388729 0.000000 18 C 2.395730 1.388257 0.000000 19 H 3.369116 2.129064 1.082382 0.000000 20 H 2.146895 1.081913 2.150897 2.455394 0.000000 21 Cl 1.758061 2.725495 4.015031 4.854517 2.862033 22 H 2.143962 3.390173 3.855814 4.937895 4.281304 23 H 3.371389 3.856006 3.375974 4.281028 4.937833 24 C 5.132889 4.531295 3.266517 3.225124 5.276435 25 C 4.892116 4.304640 3.291729 3.300988 4.949362 26 C 6.112036 5.514579 4.589869 4.468827 6.040016 27 C 7.303614 6.665873 5.590365 5.353777 7.208468 28 C 7.471440 6.819400 5.579147 5.311296 7.442920 29 C 6.515032 5.887068 4.574186 4.376461 6.590912 30 H 6.975908 6.367302 5.008309 4.800782 7.098510 31 H 8.509336 7.846600 6.572068 6.254417 8.462273 32 H 8.244531 7.606780 6.588032 6.317654 8.091377 33 H 6.279027 5.729770 5.022437 4.940448 6.151511 34 H 3.971580 3.450169 2.684116 2.903850 4.090765 35 O 5.005637 4.856865 3.741791 4.134434 5.831141 36 H 5.272034 5.226318 4.174237 4.617261 6.223477 21 22 23 24 25 21 Cl 0.000000 22 H 2.863388 0.000000 23 H 4.861889 2.465642 0.000000 24 C 6.839111 5.595096 3.714983 0.000000 25 C 6.452073 5.505892 4.083294 1.394138 0.000000 26 C 7.560332 6.699996 5.322772 2.423595 1.394323 27 C 8.832125 7.784445 6.101167 2.807920 2.413787 28 C 9.124223 7.850095 5.860003 2.426439 2.777399 29 C 8.232713 6.863958 4.768104 1.401376 2.401121 30 H 8.727428 7.225645 4.975771 2.150285 3.382964 31 H 10.180261 8.830102 6.734952 3.404233 3.861052 32 H 9.709218 8.724974 7.105603 3.891436 3.397006 33 H 7.552357 6.932701 5.882229 3.399461 2.146145 34 H 5.447536 4.729765 3.748126 2.150898 1.081401 35 O 6.714725 4.750120 2.362910 2.401506 3.493359 36 H 6.943065 4.825933 2.410130 2.353600 3.243368 26 27 28 29 30 26 C 0.000000 27 C 1.387904 0.000000 28 C 2.401716 1.393198 0.000000 29 C 2.772985 2.410456 1.387690 0.000000 30 H 3.855955 3.390023 2.142458 1.082977 0.000000 31 H 3.386120 2.151906 1.083679 2.142495 2.462080 32 H 2.148956 1.083518 2.153137 3.393001 4.285057 33 H 1.083615 2.147425 3.387109 3.856565 4.939540 34 H 2.140722 3.386144 3.858665 3.387845 4.285465 35 O 4.621584 4.915484 4.205303 2.927223 2.787227 36 H 4.217312 4.485793 3.882916 2.800851 2.855143 31 32 33 34 35 31 H 0.000000 32 H 2.482893 0.000000 33 H 4.286465 2.478998 0.000000 34 H 4.942336 4.280088 2.454590 0.000000 35 O 4.893619 5.956904 5.520796 3.787321 0.000000 36 H 4.581569 5.475177 5.079178 3.603284 0.963728 36 36 H 0.000000 Stoichiometry C19H15ClO Framework group C1[X(C19H15ClO)] Deg. of freedom 102 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 0.707548 0.004163 0.734101 2 6 0 1.288630 -1.311558 0.191040 3 6 0 1.177978 -2.474421 0.957100 4 6 0 1.646408 -3.688830 0.471507 5 6 0 2.227704 -3.764763 -0.791001 6 6 0 2.340127 -2.613645 -1.560245 7 6 0 1.875664 -1.395302 -1.070853 8 1 0 1.988427 -0.504878 -1.676863 9 1 0 2.796776 -2.656812 -2.542127 10 1 0 2.592747 -4.712468 -1.168646 11 1 0 1.556902 -4.579740 1.082108 12 1 0 0.731598 -2.422210 1.940899 13 6 0 -0.802858 0.044646 0.422276 14 6 0 -1.733160 0.292115 1.428808 15 6 0 -3.098439 0.337384 1.158430 16 6 0 -3.539874 0.130626 -0.137880 17 6 0 -2.637295 -0.126963 -1.161387 18 6 0 -1.279979 -0.171747 -0.873385 19 1 0 -0.588203 -0.387418 -1.677427 20 1 0 -2.992182 -0.297492 -2.169112 21 17 0 -5.260953 0.184918 -0.492450 22 1 0 -3.809257 0.526858 1.951859 23 1 0 -1.395419 0.433485 2.445887 24 6 0 1.459855 1.238926 0.209870 25 6 0 0.829400 2.313522 -0.415744 26 6 0 1.557594 3.435337 -0.809954 27 6 0 2.924682 3.500673 -0.579560 28 6 0 3.564302 2.436467 0.052382 29 6 0 2.839551 1.319045 0.441983 30 1 0 3.343922 0.495185 0.931578 31 1 0 4.630930 2.476749 0.239584 32 1 0 3.489902 4.372504 -0.886884 33 1 0 1.047508 4.258745 -1.295785 34 1 0 -0.235947 2.285763 -0.599296 35 8 0 0.902000 -0.041374 2.163549 36 1 0 0.975472 0.865057 2.482540 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3633801 0.2082242 0.1553760 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 707 symmetry adapted cartesian basis functions of A symmetry. There are 665 symmetry adapted basis functions of A symmetry. 665 basis functions, 1019 primitive gaussians, 707 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1668.3819126587 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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. One-electron integrals computed using PRISM. NBasis= 665 RedAO= T EigKep= 1.03D-06 NBF= 665 NBsUse= 660 1.00D-06 EigRej= 8.60D-07 NBFU= 660 Initial guess from the checkpoint file: "/scratch/webmo-13362/672912/Gau-10999.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.001304 -0.000196 0.001623 Ang= -0.24 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. SCF Done: E(RB3LYP) = -1268.72726233 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0036 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 0.000015016 -0.000031041 0.000029308 2 6 0.000164165 -0.000118064 -0.000054087 3 6 -0.000067295 0.000052993 -0.000118777 4 6 -0.000037588 0.000034460 0.000116693 5 6 0.000083174 -0.000077047 -0.000013682 6 6 -0.000051600 0.000045772 -0.000105140 7 6 -0.000063440 0.000068585 0.000146101 8 1 -0.000003757 -0.000009606 -0.000019376 9 1 0.000001029 -0.000005171 0.000008023 10 1 0.000001973 0.000007028 0.000001282 11 1 -0.000002092 -0.000004558 -0.000007761 12 1 0.000009275 0.000004548 0.000005223 13 6 -0.000009005 0.000050647 0.000045900 14 6 0.000069699 0.000010327 -0.000095720 15 6 -0.000030320 -0.000069625 0.000002413 16 6 -0.000027547 0.000070395 0.000061300 17 6 0.000064639 0.000044942 -0.000051714 18 6 -0.000057185 -0.000108059 -0.000026702 19 1 0.000007878 0.000004634 0.000026840 20 1 -0.000004299 -0.000004568 0.000009833 21 17 -0.000004960 -0.000008682 -0.000006166 22 1 -0.000000974 0.000008531 -0.000005601 23 1 0.000027399 0.000002916 0.000061786 24 6 0.000021011 0.000076664 -0.000113070 25 6 0.000102753 -0.000051726 0.000081637 26 6 -0.000119626 -0.000032116 -0.000004039 27 6 0.000020854 0.000110699 -0.000038950 28 6 0.000082303 -0.000062098 0.000048523 29 6 -0.000083614 -0.000037484 0.000019769 30 1 0.000020596 -0.000003340 0.000008637 31 1 -0.000006316 0.000011905 0.000011651 32 1 0.000003860 -0.000016794 -0.000012159 33 1 0.000006055 0.000000512 -0.000002923 34 1 -0.000028708 -0.000000889 -0.000007783 35 8 -0.000116021 0.000012562 0.000045392 36 1 0.000012667 0.000022745 -0.000046659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164165 RMS 0.000054330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107266 RMS 0.000028466 Search for a local minimum. Step number 16 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 DE= -4.87D-06 DEPred=-5.04D-06 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 6.05D-02 DXNew= 3.0118D+00 1.8149D-01 Trust test= 9.67D-01 RLast= 6.05D-02 DXMaxT set to 1.79D+00 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00075 0.00295 0.00502 0.00643 0.01675 Eigenvalues --- 0.01917 0.02069 0.02425 0.02719 0.02780 Eigenvalues --- 0.02817 0.02825 0.02826 0.02828 0.02842 Eigenvalues --- 0.02845 0.02847 0.02850 0.02860 0.02861 Eigenvalues --- 0.02862 0.02862 0.02865 0.02867 0.02867 Eigenvalues --- 0.02869 0.02873 0.02877 0.02884 0.02908 Eigenvalues --- 0.03046 0.06813 0.08905 0.11146 0.15388 Eigenvalues --- 0.15729 0.15920 0.15966 0.15975 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16011 Eigenvalues --- 0.16014 0.16024 0.16134 0.16349 0.17554 Eigenvalues --- 0.18515 0.21958 0.21999 0.22005 0.22039 Eigenvalues --- 0.22081 0.23010 0.23336 0.23577 0.23938 Eigenvalues --- 0.24916 0.25068 0.27261 0.27722 0.30374 Eigenvalues --- 0.31111 0.32611 0.32949 0.33241 0.33242 Eigenvalues --- 0.33245 0.33247 0.33251 0.33258 0.33268 Eigenvalues --- 0.33305 0.33397 0.33522 0.33584 0.33736 Eigenvalues --- 0.34105 0.36388 0.43660 0.50247 0.50354 Eigenvalues --- 0.50398 0.50632 0.50701 0.51039 0.53634 Eigenvalues --- 0.55219 0.55806 0.56382 0.56385 0.56529 Eigenvalues --- 0.56623 0.56761 0.56788 0.56956 0.57196 Eigenvalues --- 0.57781 0.60558 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-3.41220719D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.11594 0.15235 0.46838 -0.68009 -0.10803 RFO-DIIS coefs: 0.02972 -0.04385 0.06558 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00675867 RMS(Int)= 0.00001210 Iteration 2 RMS(Cart)= 0.00002032 RMS(Int)= 0.00000194 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90532 -0.00004 0.00002 0.00000 0.00002 2.90534 R2 2.91545 0.00002 0.00008 -0.00014 -0.00006 2.91539 R3 2.90639 -0.00002 -0.00020 0.00009 -0.00012 2.90627 R4 2.72750 -0.00006 0.00020 -0.00024 -0.00003 2.72747 R5 2.63977 -0.00009 0.00039 -0.00034 0.00005 2.63982 R6 2.63479 0.00011 -0.00040 0.00038 -0.00002 2.63478 R7 2.62530 0.00007 -0.00029 0.00025 -0.00004 2.62526 R8 2.04391 0.00000 -0.00002 0.00000 -0.00002 2.04389 R9 2.63045 -0.00006 0.00028 -0.00023 0.00005 2.63051 R10 2.04804 -0.00000 -0.00002 0.00002 -0.00000 2.04803 R11 2.62492 0.00006 -0.00027 0.00022 -0.00005 2.62487 R12 2.04756 0.00000 -0.00003 0.00002 -0.00000 2.04755 R13 2.63181 -0.00007 0.00028 -0.00025 0.00004 2.63184 R14 2.04796 0.00000 -0.00002 0.00002 0.00000 2.04797 R15 2.04651 0.00001 0.00000 0.00001 0.00002 2.04653 R16 2.63195 0.00006 -0.00041 0.00024 -0.00017 2.63179 R17 2.64103 -0.00005 0.00044 -0.00029 0.00015 2.64118 R18 2.63150 -0.00003 0.00040 -0.00021 0.00019 2.63169 R19 2.04274 -0.00003 -0.00010 0.00006 -0.00004 2.04271 R20 2.61714 0.00006 -0.00042 0.00027 -0.00015 2.61699 R21 2.04466 0.00000 -0.00003 0.00002 -0.00000 2.04465 R22 2.62432 -0.00005 0.00042 -0.00024 0.00018 2.62450 R23 3.32225 -0.00001 0.00008 -0.00007 0.00001 3.32226 R24 2.62343 0.00005 -0.00044 0.00026 -0.00018 2.62325 R25 2.04452 -0.00000 -0.00002 0.00002 -0.00000 2.04452 R26 2.04541 0.00001 -0.00001 0.00004 0.00003 2.04543 R27 2.63454 -0.00006 0.00030 -0.00023 0.00007 2.63461 R28 2.64822 0.00004 -0.00022 0.00017 -0.00005 2.64817 R29 2.63489 0.00007 -0.00021 0.00019 -0.00001 2.63488 R30 2.04355 -0.00002 0.00002 -0.00004 -0.00002 2.04353 R31 2.62276 -0.00006 0.00019 -0.00017 0.00002 2.62278 R32 2.04774 0.00000 -0.00003 0.00002 -0.00000 2.04773 R33 2.63276 0.00007 -0.00018 0.00018 0.00000 2.63276 R34 2.04755 -0.00000 -0.00002 0.00001 -0.00000 2.04755 R35 2.62235 -0.00006 0.00015 -0.00016 -0.00001 2.62234 R36 2.04786 -0.00000 -0.00003 0.00002 -0.00000 2.04785 R37 2.04653 0.00001 0.00001 0.00001 0.00002 2.04655 R38 1.82118 0.00003 0.00004 0.00001 0.00004 1.82123 A1 1.89767 -0.00005 -0.00090 0.00013 -0.00077 1.89690 A2 1.96253 -0.00000 0.00013 0.00010 0.00023 1.96276 A3 1.84617 0.00003 -0.00012 0.00050 0.00039 1.84656 A4 1.97026 0.00004 0.00046 0.00002 0.00047 1.97073 A5 1.91017 0.00005 0.00076 -0.00045 0.00031 1.91048 A6 1.87235 -0.00006 -0.00031 -0.00030 -0.00061 1.87174 A7 2.08147 0.00003 0.00001 0.00021 0.00022 2.08169 A8 2.12966 -0.00004 -0.00006 -0.00016 -0.00022 2.12944 A9 2.07109 0.00001 0.00002 -0.00005 -0.00003 2.07106 A10 2.10516 -0.00001 -0.00004 0.00001 -0.00003 2.10513 A11 2.08440 0.00001 -0.00009 0.00009 -0.00001 2.08440 A12 2.09357 -0.00000 0.00013 -0.00010 0.00004 2.09361 A13 2.10078 0.00001 0.00002 0.00004 0.00005 2.10083 A14 2.08726 -0.00001 0.00009 -0.00010 -0.00001 2.08726 A15 2.09514 0.00000 -0.00011 0.00006 -0.00005 2.09510 A16 2.08389 0.00000 -0.00002 0.00000 -0.00002 2.08387 A17 2.09963 0.00000 -0.00004 0.00002 -0.00002 2.09961 A18 2.09966 -0.00001 0.00006 -0.00002 0.00004 2.09970 A19 2.09829 -0.00001 0.00002 -0.00004 -0.00002 2.09827 A20 2.09768 -0.00001 0.00012 -0.00008 0.00004 2.09772 A21 2.08719 0.00001 -0.00013 0.00012 -0.00002 2.08717 A22 2.10714 -0.00000 0.00001 0.00004 0.00005 2.10719 A23 2.09545 -0.00002 0.00023 -0.00020 0.00003 2.09548 A24 2.08049 0.00002 -0.00025 0.00016 -0.00009 2.08041 A25 2.10892 0.00008 0.00034 -0.00014 0.00020 2.10912 A26 2.11477 -0.00008 -0.00039 0.00011 -0.00028 2.11449 A27 2.05948 0.00000 0.00004 0.00003 0.00007 2.05955 A28 2.11804 -0.00002 0.00001 -0.00007 -0.00007 2.11797 A29 2.08807 -0.00001 -0.00008 -0.00007 -0.00015 2.08791 A30 2.07689 0.00002 0.00007 0.00014 0.00022 2.07711 A31 2.08219 0.00001 -0.00003 0.00005 0.00002 2.08220 A32 2.10297 0.00000 -0.00014 0.00006 -0.00008 2.10290 A33 2.09801 -0.00001 0.00017 -0.00011 0.00006 2.09807 A34 2.10642 -0.00000 0.00002 -0.00001 0.00001 2.10643 A35 2.09002 -0.00001 0.00019 -0.00011 0.00008 2.09010 A36 2.08673 0.00001 -0.00021 0.00012 -0.00009 2.08664 A37 2.08120 -0.00001 0.00004 -0.00004 -0.00001 2.08120 A38 2.09731 0.00001 -0.00020 0.00014 -0.00006 2.09725 A39 2.10465 -0.00001 0.00016 -0.00010 0.00006 2.10471 A40 2.11896 0.00001 -0.00007 0.00004 -0.00003 2.11893 A41 2.09594 0.00000 -0.00011 0.00011 0.00000 2.09594 A42 2.06826 -0.00002 0.00018 -0.00015 0.00002 2.06829 A43 2.15386 0.00008 -0.00008 0.00017 0.00010 2.15396 A44 2.06125 -0.00010 -0.00000 -0.00021 -0.00020 2.06104 A45 2.06631 0.00002 -0.00006 0.00007 0.00002 2.06632 A46 2.10697 -0.00001 0.00003 -0.00005 -0.00002 2.10695 A47 2.09658 0.00003 -0.00022 0.00023 0.00001 2.09659 A48 2.07964 -0.00002 0.00019 -0.00018 0.00001 2.07965 A49 2.10060 -0.00000 -0.00004 0.00003 -0.00001 2.10059 A50 2.08550 -0.00001 0.00011 -0.00009 0.00003 2.08553 A51 2.09708 0.00001 -0.00007 0.00006 -0.00001 2.09706 A52 2.08467 -0.00000 0.00002 -0.00000 0.00002 2.08469 A53 2.09974 0.00001 -0.00010 0.00007 -0.00003 2.09971 A54 2.09877 -0.00001 0.00008 -0.00007 0.00001 2.09879 A55 2.09747 0.00000 -0.00000 -0.00000 -0.00001 2.09746 A56 2.09652 -0.00000 0.00011 -0.00008 0.00003 2.09655 A57 2.08919 0.00000 -0.00011 0.00008 -0.00003 2.08917 A58 2.11032 -0.00001 0.00004 -0.00003 0.00000 2.11032 A59 2.08278 -0.00002 0.00016 -0.00014 0.00003 2.08281 A60 2.09008 0.00002 -0.00020 0.00017 -0.00003 2.09006 A61 1.88432 -0.00002 -0.00028 0.00019 -0.00008 1.88423 D1 -1.44727 -0.00000 -0.00178 0.00009 -0.00169 -1.44896 D2 1.64633 -0.00001 -0.00266 0.00034 -0.00232 1.64401 D3 2.64101 -0.00002 -0.00177 -0.00010 -0.00188 2.63913 D4 -0.54857 -0.00002 -0.00266 0.00015 -0.00252 -0.55109 D5 0.60272 0.00004 -0.00141 -0.00010 -0.00150 0.60122 D6 -2.58686 0.00004 -0.00230 0.00015 -0.00214 -2.58900 D7 2.22556 -0.00001 -0.00851 -0.00029 -0.00880 2.21676 D8 -0.91036 -0.00000 -0.00806 0.00029 -0.00778 -0.91814 D9 -1.86722 -0.00002 -0.00870 -0.00005 -0.00876 -1.87598 D10 1.28004 -0.00002 -0.00826 0.00053 -0.00773 1.27231 D11 0.21672 -0.00004 -0.00829 -0.00072 -0.00901 0.20771 D12 -2.91920 -0.00004 -0.00785 -0.00014 -0.00798 -2.92718 D13 2.21254 -0.00001 0.00746 -0.00024 0.00722 2.21976 D14 -0.99416 0.00001 0.00535 0.00030 0.00565 -0.98851 D15 0.05762 0.00003 0.00821 -0.00051 0.00770 0.06532 D16 3.13410 0.00004 0.00610 0.00003 0.00613 3.14023 D17 -2.04805 -0.00001 0.00720 0.00024 0.00744 -2.04061 D18 1.02843 0.00000 0.00509 0.00078 0.00587 1.03430 D19 2.65498 0.00002 0.00102 0.00058 0.00160 2.65658 D20 -1.58662 0.00000 0.00028 0.00078 0.00106 -1.58556 D21 0.55669 0.00004 0.00110 0.00035 0.00144 0.55813 D22 3.09762 -0.00000 -0.00093 0.00031 -0.00062 3.09700 D23 -0.05458 0.00000 -0.00100 0.00035 -0.00065 -0.05524 D24 0.00239 0.00000 -0.00007 0.00007 -0.00000 0.00239 D25 3.13338 0.00000 -0.00014 0.00011 -0.00003 3.13335 D26 -3.09142 -0.00000 0.00099 -0.00039 0.00061 -3.09081 D27 0.06613 0.00000 0.00108 -0.00020 0.00089 0.06702 D28 0.00246 -0.00000 0.00011 -0.00013 -0.00002 0.00244 D29 -3.12318 0.00000 0.00020 0.00006 0.00026 -3.12291 D30 -0.00574 -0.00000 -0.00002 0.00001 -0.00001 -0.00575 D31 3.13586 -0.00000 0.00007 -0.00008 -0.00001 3.13586 D32 -3.13666 -0.00000 0.00005 -0.00003 0.00002 -3.13664 D33 0.00494 -0.00000 0.00014 -0.00011 0.00002 0.00496 D34 0.00415 -0.00000 0.00008 -0.00004 0.00005 0.00420 D35 3.14152 0.00000 -0.00016 0.00020 0.00004 3.14156 D36 -3.13744 0.00000 -0.00001 0.00005 0.00004 -3.13740 D37 -0.00007 0.00000 -0.00025 0.00028 0.00003 -0.00004 D38 0.00068 0.00000 -0.00004 -0.00002 -0.00007 0.00062 D39 3.13415 -0.00000 -0.00002 -0.00005 -0.00007 3.13408 D40 -3.13669 -0.00000 0.00020 -0.00026 -0.00006 -3.13674 D41 -0.00322 -0.00000 0.00022 -0.00028 -0.00006 -0.00328 D42 -0.00402 0.00000 -0.00005 0.00011 0.00005 -0.00396 D43 3.12176 -0.00001 -0.00014 -0.00009 -0.00023 3.12153 D44 -3.13753 0.00000 -0.00008 0.00013 0.00006 -3.13748 D45 -0.01176 -0.00000 -0.00016 -0.00006 -0.00022 -0.01198 D46 3.13619 -0.00001 0.00089 -0.00008 0.00081 3.13700 D47 -0.02660 -0.00003 0.00094 -0.00030 0.00064 -0.02596 D48 -0.01090 -0.00001 0.00045 -0.00064 -0.00019 -0.01108 D49 3.10950 -0.00003 0.00050 -0.00086 -0.00036 3.10914 D50 -3.13341 0.00001 -0.00085 0.00001 -0.00084 -3.13425 D51 0.01660 0.00001 -0.00122 0.00025 -0.00098 0.01563 D52 0.01370 0.00001 -0.00042 0.00058 0.00015 0.01385 D53 -3.11947 0.00002 -0.00079 0.00081 0.00002 -3.11945 D54 0.00120 0.00000 -0.00011 0.00022 0.00012 0.00131 D55 3.13734 0.00000 -0.00032 0.00036 0.00004 3.13738 D56 -3.11933 0.00002 -0.00015 0.00044 0.00029 -3.11903 D57 0.01681 0.00002 -0.00036 0.00058 0.00022 0.01703 D58 0.00615 0.00001 -0.00029 0.00028 -0.00001 0.00614 D59 3.14143 0.00000 -0.00027 0.00021 -0.00006 3.14137 D60 -3.13000 0.00001 -0.00007 0.00014 0.00007 -3.12993 D61 0.00527 0.00000 -0.00005 0.00007 0.00002 0.00529 D62 -0.00343 -0.00001 0.00032 -0.00034 -0.00003 -0.00346 D63 3.13039 -0.00001 0.00040 -0.00039 0.00002 3.13041 D64 -3.13872 -0.00000 0.00030 -0.00027 0.00002 -3.13869 D65 -0.00490 -0.00000 0.00039 -0.00032 0.00007 -0.00483 D66 -0.00673 -0.00000 0.00005 -0.00010 -0.00005 -0.00678 D67 3.12657 -0.00001 0.00041 -0.00033 0.00008 3.12665 D68 -3.14052 0.00000 -0.00004 -0.00005 -0.00009 -3.14061 D69 -0.00722 -0.00000 0.00032 -0.00028 0.00004 -0.00718 D70 3.08522 0.00000 -0.00146 0.00009 -0.00136 3.08386 D71 -0.05420 0.00001 -0.00151 -0.00000 -0.00151 -0.05571 D72 0.00891 -0.00001 0.00066 -0.00044 0.00022 0.00913 D73 -3.13051 -0.00000 0.00061 -0.00053 0.00007 -3.13044 D74 -3.08637 -0.00001 0.00138 -0.00019 0.00119 -3.08518 D75 0.05625 -0.00001 0.00095 0.00005 0.00100 0.05725 D76 -0.00656 0.00000 -0.00062 0.00033 -0.00029 -0.00685 D77 3.13607 0.00001 -0.00105 0.00057 -0.00048 3.13558 D78 -0.00445 0.00000 -0.00025 0.00023 -0.00002 -0.00447 D79 3.14026 0.00001 -0.00045 0.00037 -0.00008 3.14018 D80 3.13499 0.00000 -0.00020 0.00032 0.00012 3.13512 D81 -0.00348 0.00000 -0.00040 0.00046 0.00006 -0.00342 D82 -0.00258 0.00000 -0.00021 0.00010 -0.00011 -0.00269 D83 3.14081 0.00001 -0.00062 0.00049 -0.00013 3.14068 D84 3.13587 -0.00000 -0.00002 -0.00003 -0.00005 3.13582 D85 -0.00392 0.00000 -0.00042 0.00035 -0.00007 -0.00399 D86 0.00494 -0.00000 0.00025 -0.00022 0.00004 0.00497 D87 -3.13939 -0.00001 0.00069 -0.00051 0.00017 -3.13922 D88 -3.13845 -0.00001 0.00066 -0.00060 0.00006 -3.13840 D89 0.00040 -0.00001 0.00109 -0.00090 0.00019 0.00060 D90 -0.00032 0.00000 0.00017 -0.00000 0.00017 -0.00015 D91 3.14024 -0.00000 0.00060 -0.00024 0.00036 3.14060 D92 -3.13919 0.00001 -0.00026 0.00030 0.00003 -3.13916 D93 0.00137 0.00000 0.00017 0.00006 0.00023 0.00159 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.025772 0.001800 NO RMS Displacement 0.006760 0.001200 NO Predicted change in Energy=-1.181300D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023613 0.083648 -0.184368 2 6 0 0.034166 -0.030944 1.347707 3 6 0 1.031968 -0.810905 1.937174 4 6 0 1.142639 -0.891650 3.319631 5 6 0 0.262793 -0.189262 4.138288 6 6 0 -0.731267 0.590122 3.560553 7 6 0 -0.845576 0.666348 2.174634 8 1 0 -1.638324 1.264011 1.741984 9 1 0 -1.427535 1.136779 4.185743 10 1 0 0.350126 -0.253085 5.216393 11 1 0 1.919681 -1.506001 3.759336 12 1 0 1.716311 -1.363105 1.307439 13 6 0 0.972468 1.171525 -0.636528 14 6 0 1.934002 0.900416 -1.606844 15 6 0 2.834789 1.875968 -2.026729 16 6 0 2.773741 3.140971 -1.466508 17 6 0 1.831817 3.439262 -0.490474 18 6 0 0.943714 2.453895 -0.081430 19 1 0 0.223816 2.695265 0.689977 20 1 0 1.798433 4.427391 -0.051135 21 17 0 3.905341 4.381461 -1.987524 22 1 0 3.578748 1.648940 -2.778842 23 1 0 1.999439 -0.091293 -2.031924 24 6 0 -1.451327 0.326603 -0.701899 25 6 0 -1.789974 1.374104 -1.557340 26 6 0 -3.089175 1.502166 -2.047028 27 6 0 -4.066137 0.582212 -1.692715 28 6 0 -3.737481 -0.473661 -0.845295 29 6 0 -2.444963 -0.599074 -0.356073 30 1 0 -2.197264 -1.421997 0.302947 31 1 0 -4.491104 -1.199532 -0.563305 32 1 0 -5.075690 0.682991 -2.073050 33 1 0 -3.330844 2.324779 -2.709690 34 1 0 -1.042582 2.098473 -1.850767 35 8 0 0.402535 -1.198984 -0.690735 36 1 0 -0.014164 -1.332829 -1.549376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537441 0.000000 3 C 2.532867 1.396932 0.000000 4 C 3.819601 2.420332 1.389228 0.000000 5 C 4.340721 2.804402 2.413083 1.392004 0.000000 6 C 3.844700 2.422457 2.776191 2.401087 1.389019 7 C 2.565161 1.394263 2.400799 2.773333 2.411739 8 H 2.776937 2.151648 3.387306 3.856112 3.386521 9 H 4.709347 3.399205 3.859882 3.386808 2.148918 10 H 5.424139 3.887918 3.395490 2.152568 1.083518 11 H 4.675059 3.398075 2.142771 1.083772 2.150042 12 H 2.710336 2.146133 1.081581 2.144828 3.391803 13 C 1.542758 2.502705 3.249232 4.465069 5.015401 14 C 2.553978 3.634031 4.037617 5.301689 6.081683 15 C 3.844108 4.781906 5.116833 6.253531 6.991979 16 C 4.337775 5.048377 5.498740 6.467584 6.986346 17 C 3.846618 4.318888 4.959552 5.809360 6.087156 18 C 2.562106 3.007346 3.839462 4.774877 5.025529 19 H 2.765184 2.810834 3.808128 4.541505 4.495872 20 H 4.712293 4.994612 5.655138 6.331218 6.420509 21 Cl 6.095839 6.751228 7.114787 7.975218 8.466713 22 H 4.707275 5.693372 5.897265 7.041349 7.888043 23 H 2.745324 3.909967 4.148202 5.478486 6.410698 24 C 1.537932 2.556446 3.798077 4.938168 5.160594 25 C 2.582704 3.706879 4.994923 6.125252 6.252851 26 C 3.857378 4.861061 6.181261 7.241521 7.235658 27 C 4.343464 5.141266 6.411517 7.377482 7.303109 28 C 3.813166 4.385269 5.532044 6.429378 6.396809 29 C 2.521612 3.061327 4.170480 5.144637 5.263000 30 H 2.688717 2.829458 3.670432 4.531733 4.720313 31 H 4.663542 5.049320 6.075175 6.849164 6.762037 32 H 5.426768 6.190470 7.457688 8.380222 8.236561 33 H 4.726278 5.773664 7.103520 8.167630 8.132000 34 H 2.806190 3.990494 5.207373 6.359956 6.542668 35 O 1.443314 2.378079 2.729963 4.089651 4.935436 36 H 1.967167 3.176529 3.677340 5.023949 5.808095 6 7 8 9 10 6 C 0.000000 7 C 1.392712 0.000000 8 H 2.141044 1.082976 0.000000 9 H 1.083737 2.145819 2.456130 0.000000 10 H 2.149934 3.395196 4.281008 2.480734 0.000000 11 H 3.385377 3.857075 4.939846 4.286020 2.481193 12 H 3.857753 3.381416 4.283007 4.941440 4.287019 13 C 4.566862 3.385723 3.533003 5.386605 6.055866 14 C 5.822536 4.698980 4.910027 6.701482 7.098999 15 C 6.751880 5.714868 5.881023 7.570245 7.947908 16 C 6.638015 5.699221 5.769203 7.322256 7.877479 17 C 5.576542 4.686181 4.664490 6.147504 6.956808 18 C 4.420774 3.389204 3.377511 5.056320 5.978880 19 H 3.685650 2.732089 2.573475 4.168479 5.403440 20 H 5.845366 5.107864 5.003353 6.259882 7.193838 21 Cl 8.164162 7.327812 7.372919 8.779336 9.274426 22 H 7.738556 6.713945 6.914035 8.592474 8.829807 23 H 6.260741 5.134516 5.414106 7.204976 7.435355 24 C 4.330869 2.959190 2.624170 4.954391 6.213490 25 C 5.284724 3.914133 3.304642 5.759400 7.287745 26 C 6.151139 4.853324 4.064271 6.460804 8.225994 27 C 6.222399 5.033437 4.261019 6.467305 8.242383 28 C 5.438791 4.333902 3.757656 5.765475 7.314454 29 C 4.437443 3.250202 2.919520 4.967538 6.243766 30 H 4.099971 3.113110 3.098045 4.713377 5.656633 31 H 5.860498 4.926225 4.418343 6.115330 7.598564 32 H 7.114781 5.994744 5.167935 7.258612 9.135190 33 H 7.005910 5.725694 4.879268 7.251270 9.111406 34 H 5.626226 4.277107 3.736187 6.124744 7.577216 35 O 4.749722 3.639723 4.018653 5.708326 5.982611 36 H 5.506664 4.307692 4.496057 6.402201 6.861063 11 12 13 14 15 11 H 0.000000 12 H 2.464463 0.000000 13 C 5.233544 3.279735 0.000000 14 C 5.881066 3.696480 1.392681 0.000000 15 C 6.764148 4.781137 2.428402 1.392632 0.000000 16 C 7.045084 5.394408 2.795025 2.396861 1.384849 17 C 6.521061 5.129188 2.429495 2.775332 2.410378 18 C 5.602211 4.134653 1.397653 2.391831 2.773870 19 H 5.472436 4.367971 2.154502 3.379586 3.856024 20 H 7.052626 5.948304 3.409629 3.857222 3.389214 21 Cl 8.463537 6.974860 4.553090 4.018553 2.724906 22 H 7.446740 5.407290 3.407364 2.153847 1.081984 23 H 5.962084 3.584552 2.143946 1.080954 2.137277 24 C 5.884280 4.114182 2.567674 3.550865 4.746209 25 C 7.093912 5.290871 2.918907 3.754308 4.675535 26 C 8.237206 6.523414 4.312282 5.078206 5.935780 27 C 8.361550 6.798669 5.181734 6.009185 7.029093 28 C 7.366942 5.930365 4.993380 5.885046 7.078932 29 C 6.067061 4.546121 3.859082 4.794605 6.065699 30 H 5.376143 4.040859 4.201925 5.109624 6.451784 31 H 7.738043 6.485248 5.956332 6.839645 8.078924 32 H 9.367157 7.857830 6.235581 7.028542 8.000063 33 H 9.170125 7.430451 4.913908 5.564502 6.219557 34 H 7.296608 5.437672 2.528643 3.217902 3.887734 35 O 4.711595 2.397007 2.438663 2.755382 4.141989 36 H 5.652625 3.340188 2.842274 2.964124 4.317496 16 17 18 19 20 16 C 0.000000 17 C 1.388826 0.000000 18 C 2.395728 1.388162 0.000000 19 H 3.369153 2.129006 1.082396 0.000000 20 H 2.146947 1.081911 2.150849 2.455387 0.000000 21 Cl 1.758065 2.725508 4.014965 4.854471 2.861953 22 H 2.143925 3.390228 3.855825 4.937921 4.281319 23 H 3.371464 3.856032 3.375939 4.280944 4.937857 24 C 5.133857 4.529060 3.262909 3.217760 5.272656 25 C 4.894646 4.303540 3.288968 3.294124 4.946502 26 C 6.115265 5.512836 4.586236 4.459887 6.035664 27 C 7.306322 6.662881 5.585521 5.342838 7.202317 28 C 7.473117 6.815713 5.573837 5.300097 7.436218 29 C 6.515817 5.883628 4.569374 4.366838 6.585192 30 H 6.975853 6.363557 5.003601 4.792000 7.092694 31 H 8.510799 7.842388 6.566352 6.242646 8.454753 32 H 8.247613 7.603633 6.582999 6.306213 8.084691 33 H 6.283122 5.728879 5.019589 4.932606 6.148038 34 H 3.974767 3.451128 2.683701 2.900914 4.090709 35 O 5.005961 4.857601 3.742680 4.135636 5.832128 36 H 5.272017 5.225110 4.172729 4.614854 6.221766 21 22 23 24 25 21 Cl 0.000000 22 H 2.863480 0.000000 23 H 4.862095 2.465870 0.000000 24 C 6.840219 5.600350 3.721746 0.000000 25 C 6.454910 5.512783 4.090510 1.394173 0.000000 26 C 7.564201 6.709567 5.332291 2.423605 1.394316 27 C 8.835478 7.794988 6.112273 2.807896 2.413781 28 C 9.126315 7.859468 5.870821 2.426414 2.777414 29 C 8.233695 6.870842 4.776926 1.401352 2.401143 30 H 8.727438 7.231210 4.983444 2.150288 3.383007 31 H 10.182150 8.839961 6.746272 3.404194 3.861064 32 H 9.713131 8.736732 7.117489 3.891410 3.396987 33 H 7.557370 6.942909 5.891408 3.399487 2.146153 34 H 5.450934 4.734986 3.752570 2.150928 1.081390 35 O 6.715109 4.749652 2.361328 2.400906 3.489826 36 H 6.943169 4.828203 2.414303 2.353162 3.237445 26 27 28 29 30 26 C 0.000000 27 C 1.387915 0.000000 28 C 2.401740 1.393199 0.000000 29 C 2.773003 2.410447 1.387685 0.000000 30 H 3.855985 3.390016 2.142445 1.082989 0.000000 31 H 3.386150 2.151924 1.083677 2.142472 2.462029 32 H 2.148945 1.083516 2.153144 3.392997 4.285052 33 H 1.083613 2.147426 3.387121 3.856581 4.939567 34 H 2.140711 3.386136 3.858669 3.387852 4.285497 35 O 4.618201 4.913823 4.205914 2.929187 2.792148 36 H 4.211953 4.484018 3.885485 2.805558 2.864434 31 32 33 34 35 31 H 0.000000 32 H 2.482935 0.000000 33 H 4.286484 2.478965 0.000000 34 H 4.942337 4.280065 2.454609 0.000000 35 O 4.895298 5.955130 5.516449 3.782494 0.000000 36 H 4.586186 5.473282 5.071961 3.594762 0.963751 36 36 H 0.000000 Stoichiometry C19H15ClO Framework group C1[X(C19H15ClO)] Deg. of freedom 102 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 0.707795 0.004231 0.734002 2 6 0 1.285876 -1.312792 0.190865 3 6 0 1.174923 -2.475113 0.957754 4 6 0 1.640044 -3.690553 0.471624 5 6 0 2.218259 -3.768166 -0.792227 6 6 0 2.330987 -2.617634 -1.562254 7 6 0 1.869814 -1.398228 -1.072340 8 1 0 1.983011 -0.508284 -1.678990 9 1 0 2.785306 -2.662036 -2.545161 10 1 0 2.580675 -4.716729 -1.170242 11 1 0 1.550380 -4.581021 1.082844 12 1 0 0.730963 -2.421621 1.942566 13 6 0 -0.802513 0.046867 0.422146 14 6 0 -1.733296 0.285572 1.430225 15 6 0 -3.098615 0.331680 1.159666 16 6 0 -3.539372 0.134536 -0.138284 17 6 0 -2.636139 -0.114340 -1.163501 18 6 0 -1.278975 -0.160066 -0.875389 19 1 0 -0.586681 -0.368819 -1.680828 20 1 0 -2.990576 -0.277392 -2.172620 21 17 0 -5.260355 0.189881 -0.493176 22 1 0 -3.809844 0.514315 1.954328 23 1 0 -1.395864 0.419102 2.448444 24 6 0 1.462510 1.237475 0.209838 25 6 0 0.833317 2.317271 -0.408124 26 6 0 1.564088 3.437854 -0.801042 27 6 0 2.932527 3.496741 -0.576958 28 6 0 3.570899 2.427353 0.047457 29 6 0 2.843550 1.311205 0.435846 30 1 0 3.346925 0.483442 0.919875 31 1 0 4.638536 2.462627 0.229839 32 1 0 3.499750 4.367582 -0.883391 33 1 0 1.055006 4.265353 -1.280936 34 1 0 -0.232974 2.294486 -0.586751 35 8 0 0.902600 -0.040986 2.163395 36 1 0 0.976564 0.865552 2.482040 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3633676 0.2082448 0.1553841 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 707 symmetry adapted cartesian basis functions of A symmetry. There are 665 symmetry adapted basis functions of A symmetry. 665 basis functions, 1019 primitive gaussians, 707 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1668.3983621924 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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. One-electron integrals computed using PRISM. NBasis= 665 RedAO= T EigKep= 1.04D-06 NBF= 665 NBsUse= 660 1.00D-06 EigRej= 8.55D-07 NBFU= 660 Initial guess from the checkpoint file: "/scratch/webmo-13362/672912/Gau-10999.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000496 -0.000072 0.000781 Ang= -0.11 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. SCF Done: E(RB3LYP) = -1268.72726348 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0036 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 -0.000005813 -0.000033411 0.000005740 2 6 0.000199768 -0.000130051 -0.000053802 3 6 -0.000103724 0.000066997 -0.000153408 4 6 -0.000044974 0.000040688 0.000154172 5 6 0.000114468 -0.000102031 -0.000022904 6 6 -0.000064812 0.000055383 -0.000144770 7 6 -0.000079112 0.000073016 0.000187792 8 1 0.000005686 -0.000007540 -0.000015319 9 1 0.000002079 -0.000006259 0.000008655 10 1 0.000000966 0.000007224 0.000001916 11 1 -0.000000462 -0.000005737 -0.000007961 12 1 0.000014964 0.000002658 0.000002325 13 6 -0.000033205 0.000078322 0.000056991 14 6 0.000109635 0.000034836 -0.000107636 15 6 -0.000044044 -0.000113108 0.000008533 16 6 -0.000047920 0.000095304 0.000091060 17 6 0.000099915 0.000052835 -0.000075709 18 6 -0.000071221 -0.000140346 -0.000034257 19 1 0.000012566 0.000006374 0.000020281 20 1 -0.000006383 -0.000004266 0.000010741 21 17 -0.000005899 -0.000009676 -0.000010697 22 1 0.000001260 0.000012158 -0.000006343 23 1 0.000012346 -0.000003649 0.000043879 24 6 -0.000001107 0.000077326 -0.000095998 25 6 0.000118414 -0.000069177 0.000106862 26 6 -0.000128860 -0.000040103 -0.000003996 27 6 0.000023285 0.000121540 -0.000040007 28 6 0.000087474 -0.000066088 0.000048024 29 6 -0.000116769 -0.000051460 -0.000001459 30 1 0.000015114 0.000009339 -0.000003028 31 1 -0.000010862 0.000013540 0.000010161 32 1 0.000002307 -0.000018922 -0.000013040 33 1 0.000007503 0.000002175 -0.000002909 34 1 -0.000015422 0.000006089 -0.000012472 35 8 -0.000068305 0.000015240 0.000078981 36 1 0.000021141 0.000030783 -0.000030399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199768 RMS 0.000066040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122651 RMS 0.000028783 Search for a local minimum. Step number 17 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 DE= -1.15D-06 DEPred=-1.18D-06 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 2.71D-02 DXNew= 3.0118D+00 8.1347D-02 Trust test= 9.73D-01 RLast= 2.71D-02 DXMaxT set to 1.79D+00 ITU= 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00073 0.00260 0.00451 0.00657 0.01691 Eigenvalues --- 0.01919 0.02082 0.02436 0.02720 0.02780 Eigenvalues --- 0.02818 0.02822 0.02827 0.02828 0.02841 Eigenvalues --- 0.02845 0.02846 0.02850 0.02859 0.02861 Eigenvalues --- 0.02862 0.02862 0.02865 0.02866 0.02867 Eigenvalues --- 0.02869 0.02873 0.02878 0.02884 0.02917 Eigenvalues --- 0.03080 0.06973 0.08955 0.11175 0.15392 Eigenvalues --- 0.15758 0.15939 0.15966 0.15976 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16012 Eigenvalues --- 0.16014 0.16025 0.16181 0.16352 0.17635 Eigenvalues --- 0.18674 0.21978 0.21999 0.22007 0.22060 Eigenvalues --- 0.22091 0.23020 0.23266 0.23583 0.24047 Eigenvalues --- 0.24938 0.25062 0.27172 0.28012 0.30410 Eigenvalues --- 0.31280 0.32525 0.32934 0.33241 0.33242 Eigenvalues --- 0.33245 0.33247 0.33251 0.33258 0.33268 Eigenvalues --- 0.33299 0.33406 0.33519 0.33590 0.33734 Eigenvalues --- 0.34145 0.35944 0.43728 0.50256 0.50374 Eigenvalues --- 0.50449 0.50628 0.50715 0.51061 0.53956 Eigenvalues --- 0.55489 0.55957 0.56383 0.56411 0.56565 Eigenvalues --- 0.56655 0.56761 0.56795 0.56953 0.57162 Eigenvalues --- 0.60541 0.63206 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.82773589D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.80114 -0.89183 -1.61336 -0.01376 0.52428 RFO-DIIS coefs: 0.20266 -0.00914 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00764614 RMS(Int)= 0.00001943 Iteration 2 RMS(Cart)= 0.00003054 RMS(Int)= 0.00000149 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90534 -0.00004 -0.00009 -0.00013 -0.00022 2.90512 R2 2.91539 0.00002 -0.00001 0.00003 0.00002 2.91541 R3 2.90627 0.00002 0.00011 0.00006 0.00017 2.90644 R4 2.72747 -0.00007 -0.00030 -0.00005 -0.00036 2.72711 R5 2.63982 -0.00012 0.00011 -0.00025 -0.00014 2.63967 R6 2.63478 0.00012 -0.00003 0.00022 0.00019 2.63497 R7 2.62526 0.00009 -0.00008 0.00020 0.00012 2.62538 R8 2.04389 0.00001 -0.00003 0.00002 -0.00001 2.04389 R9 2.63051 -0.00009 0.00008 -0.00019 -0.00010 2.63040 R10 2.04803 -0.00000 -0.00001 0.00000 -0.00001 2.04802 R11 2.62487 0.00009 -0.00011 0.00023 0.00011 2.62498 R12 2.04755 0.00000 0.00001 -0.00001 -0.00001 2.04755 R13 2.63184 -0.00010 0.00007 -0.00022 -0.00015 2.63170 R14 2.04797 0.00000 0.00000 -0.00001 -0.00001 2.04796 R15 2.04653 -0.00000 -0.00004 0.00004 -0.00001 2.04652 R16 2.63179 0.00008 -0.00014 0.00015 0.00001 2.63179 R17 2.64118 -0.00008 0.00013 -0.00015 -0.00002 2.64116 R18 2.63169 -0.00006 0.00021 -0.00017 0.00005 2.63174 R19 2.04271 -0.00001 0.00002 -0.00004 -0.00002 2.04269 R20 2.61699 0.00007 -0.00016 0.00018 0.00002 2.61700 R21 2.04465 0.00000 0.00001 -0.00001 -0.00000 2.04465 R22 2.62450 -0.00007 0.00018 -0.00015 0.00003 2.62453 R23 3.32226 -0.00001 -0.00006 0.00000 -0.00006 3.32221 R24 2.62325 0.00008 -0.00019 0.00019 -0.00001 2.62324 R25 2.04452 0.00000 0.00000 -0.00001 -0.00001 2.04451 R26 2.04543 0.00001 0.00002 0.00001 0.00003 2.04546 R27 2.63461 -0.00009 0.00007 -0.00014 -0.00008 2.63453 R28 2.64817 0.00006 -0.00012 0.00015 0.00003 2.64820 R29 2.63488 0.00008 -0.00005 0.00017 0.00012 2.63500 R30 2.04353 -0.00000 0.00001 -0.00003 -0.00002 2.04351 R31 2.62278 -0.00007 0.00004 -0.00014 -0.00009 2.62269 R32 2.04773 0.00000 0.00001 -0.00001 -0.00000 2.04773 R33 2.63276 0.00007 -0.00001 0.00013 0.00012 2.63288 R34 2.04755 0.00000 0.00000 -0.00001 -0.00001 2.04754 R35 2.62234 -0.00006 0.00003 -0.00012 -0.00010 2.62225 R36 2.04785 0.00000 -0.00001 0.00000 -0.00000 2.04785 R37 2.04655 -0.00001 -0.00002 -0.00003 -0.00005 2.04650 R38 1.82123 0.00001 0.00008 0.00002 0.00010 1.82133 A1 1.89690 -0.00002 -0.00068 -0.00026 -0.00094 1.89596 A2 1.96276 0.00003 0.00062 -0.00017 0.00045 1.96321 A3 1.84656 -0.00002 -0.00029 -0.00003 -0.00032 1.84624 A4 1.97073 -0.00000 0.00020 0.00022 0.00041 1.97114 A5 1.91048 0.00003 0.00077 0.00005 0.00082 1.91130 A6 1.87174 -0.00001 -0.00062 0.00019 -0.00043 1.87131 A7 2.08169 -0.00001 0.00009 0.00010 0.00019 2.08188 A8 2.12944 0.00000 -0.00006 -0.00017 -0.00023 2.12920 A9 2.07106 0.00001 -0.00005 0.00008 0.00002 2.07108 A10 2.10513 -0.00000 0.00001 -0.00004 -0.00003 2.10510 A11 2.08440 0.00001 -0.00010 0.00014 0.00004 2.08444 A12 2.09361 -0.00001 0.00009 -0.00010 -0.00002 2.09359 A13 2.10083 -0.00000 0.00001 0.00000 0.00002 2.10085 A14 2.08726 -0.00001 0.00009 -0.00013 -0.00004 2.08722 A15 2.09510 0.00001 -0.00010 0.00012 0.00002 2.09511 A16 2.08387 0.00001 -0.00000 0.00001 0.00000 2.08387 A17 2.09961 0.00000 -0.00010 0.00009 -0.00002 2.09959 A18 2.09970 -0.00001 0.00011 -0.00009 0.00001 2.09971 A19 2.09827 -0.00000 0.00000 -0.00000 0.00000 2.09827 A20 2.09772 -0.00001 0.00007 -0.00008 -0.00002 2.09770 A21 2.08717 0.00001 -0.00007 0.00008 0.00002 2.08719 A22 2.10719 -0.00001 0.00003 -0.00005 -0.00002 2.10717 A23 2.09548 -0.00001 0.00006 -0.00010 -0.00003 2.09544 A24 2.08041 0.00002 -0.00010 0.00015 0.00005 2.08045 A25 2.10912 0.00006 0.00055 -0.00016 0.00039 2.10951 A26 2.11449 -0.00005 -0.00056 0.00015 -0.00041 2.11408 A27 2.05955 -0.00000 -0.00000 0.00001 0.00001 2.05956 A28 2.11797 -0.00001 -0.00005 -0.00003 -0.00008 2.11790 A29 2.08791 -0.00001 0.00015 -0.00016 -0.00001 2.08790 A30 2.07711 0.00002 -0.00011 0.00018 0.00007 2.07718 A31 2.08220 0.00001 0.00003 0.00003 0.00006 2.08227 A32 2.10290 0.00001 -0.00013 0.00010 -0.00004 2.10286 A33 2.09807 -0.00002 0.00010 -0.00013 -0.00003 2.09804 A34 2.10643 -0.00000 -0.00001 -0.00001 -0.00002 2.10641 A35 2.09010 -0.00002 0.00009 -0.00010 -0.00001 2.09009 A36 2.08664 0.00002 -0.00007 0.00011 0.00003 2.08667 A37 2.08120 -0.00001 -0.00003 -0.00002 -0.00005 2.08115 A38 2.09725 0.00002 -0.00004 0.00009 0.00005 2.09730 A39 2.10471 -0.00001 0.00007 -0.00007 -0.00000 2.10471 A40 2.11893 0.00002 0.00005 0.00001 0.00006 2.11899 A41 2.09594 0.00000 -0.00007 0.00007 -0.00000 2.09594 A42 2.06829 -0.00002 0.00002 -0.00008 -0.00006 2.06823 A43 2.15396 -0.00001 -0.00027 0.00019 -0.00007 2.15388 A44 2.06104 0.00000 0.00010 -0.00011 -0.00000 2.06104 A45 2.06632 0.00001 0.00006 -0.00007 0.00000 2.06633 A46 2.10695 -0.00000 -0.00003 0.00003 0.00000 2.10695 A47 2.09659 0.00002 0.00006 0.00011 0.00017 2.09676 A48 2.07965 -0.00002 -0.00004 -0.00014 -0.00017 2.07947 A49 2.10059 0.00000 -0.00003 0.00002 -0.00001 2.10058 A50 2.08553 -0.00001 0.00006 -0.00008 -0.00002 2.08551 A51 2.09706 0.00001 -0.00003 0.00007 0.00003 2.09710 A52 2.08469 -0.00000 0.00001 -0.00003 -0.00002 2.08467 A53 2.09971 0.00001 -0.00007 0.00011 0.00003 2.09974 A54 2.09879 -0.00001 0.00006 -0.00007 -0.00001 2.09877 A55 2.09746 0.00000 0.00001 0.00001 0.00002 2.09748 A56 2.09655 -0.00001 0.00001 -0.00006 -0.00005 2.09650 A57 2.08917 0.00001 -0.00002 0.00006 0.00004 2.08920 A58 2.11032 -0.00000 -0.00004 0.00005 0.00000 2.11033 A59 2.08281 -0.00002 -0.00007 -0.00006 -0.00013 2.08268 A60 2.09006 0.00002 0.00011 0.00001 0.00012 2.09018 A61 1.88423 -0.00003 -0.00027 0.00003 -0.00024 1.88400 D1 -1.44896 -0.00001 -0.00181 -0.00017 -0.00198 -1.45093 D2 1.64401 -0.00000 -0.00253 0.00007 -0.00246 1.64155 D3 2.63913 -0.00000 -0.00200 -0.00013 -0.00213 2.63700 D4 -0.55109 -0.00000 -0.00271 0.00010 -0.00261 -0.55370 D5 0.60122 0.00001 -0.00140 -0.00025 -0.00165 0.59957 D6 -2.58900 0.00001 -0.00212 -0.00002 -0.00214 -2.59114 D7 2.21676 -0.00003 -0.01113 -0.00025 -0.01139 2.20537 D8 -0.91814 -0.00003 -0.01028 0.00024 -0.01004 -0.92817 D9 -1.87598 -0.00001 -0.01071 -0.00051 -0.01122 -1.88720 D10 1.27231 -0.00001 -0.00985 -0.00002 -0.00987 1.26245 D11 0.20771 -0.00001 -0.01083 -0.00010 -0.01093 0.19678 D12 -2.92718 -0.00001 -0.00997 0.00039 -0.00958 -2.93676 D13 2.21976 -0.00000 0.00553 -0.00023 0.00530 2.22505 D14 -0.98851 0.00001 0.00407 -0.00014 0.00393 -0.98458 D15 0.06532 0.00001 0.00580 0.00007 0.00588 0.07119 D16 3.14023 0.00002 0.00434 0.00017 0.00451 -3.13844 D17 -2.04061 -0.00002 0.00514 -0.00024 0.00489 -2.03572 D18 1.03430 -0.00001 0.00368 -0.00015 0.00353 1.03783 D19 2.65658 0.00004 0.01186 0.00018 0.01203 2.66862 D20 -1.58556 0.00002 0.01128 -0.00012 0.01116 -1.57439 D21 0.55813 0.00002 0.01160 0.00029 0.01189 0.57003 D22 3.09700 0.00000 -0.00069 0.00023 -0.00046 3.09654 D23 -0.05524 0.00001 -0.00062 0.00023 -0.00038 -0.05562 D24 0.00239 0.00000 0.00000 0.00001 0.00001 0.00241 D25 3.13335 0.00000 0.00008 0.00001 0.00009 3.13344 D26 -3.09081 -0.00000 0.00071 -0.00022 0.00049 -3.09033 D27 0.06702 -0.00000 0.00114 -0.00035 0.00079 0.06780 D28 0.00244 -0.00000 -0.00000 0.00001 0.00001 0.00245 D29 -3.12291 0.00000 0.00043 -0.00012 0.00031 -3.12260 D30 -0.00575 -0.00000 -0.00005 -0.00001 -0.00007 -0.00581 D31 3.13586 -0.00000 -0.00004 -0.00004 -0.00008 3.13578 D32 -3.13664 -0.00000 -0.00013 -0.00002 -0.00014 -3.13679 D33 0.00496 -0.00000 -0.00011 -0.00004 -0.00015 0.00481 D34 0.00420 -0.00000 0.00010 -0.00001 0.00009 0.00429 D35 3.14156 0.00000 0.00009 0.00007 0.00016 -3.14146 D36 -3.13740 0.00000 0.00009 0.00001 0.00010 -3.13730 D37 -0.00004 0.00000 0.00008 0.00010 0.00017 0.00013 D38 0.00062 0.00000 -0.00010 0.00004 -0.00006 0.00055 D39 3.13408 -0.00000 -0.00015 0.00005 -0.00011 3.13398 D40 -3.13674 -0.00000 -0.00009 -0.00005 -0.00014 -3.13688 D41 -0.00328 -0.00000 -0.00014 -0.00004 -0.00018 -0.00346 D42 -0.00396 -0.00000 0.00005 -0.00004 0.00001 -0.00395 D43 3.12153 -0.00000 -0.00037 0.00009 -0.00028 3.12125 D44 -3.13748 0.00000 0.00010 -0.00005 0.00006 -3.13742 D45 -0.01198 -0.00000 -0.00033 0.00009 -0.00024 -0.01223 D46 3.13700 -0.00001 0.00064 0.00015 0.00079 3.13780 D47 -0.02596 -0.00002 0.00023 0.00014 0.00036 -0.02560 D48 -0.01108 -0.00001 -0.00020 -0.00033 -0.00052 -0.01160 D49 3.10914 -0.00002 -0.00061 -0.00034 -0.00095 3.10819 D50 -3.13425 0.00001 -0.00064 -0.00025 -0.00089 -3.13514 D51 0.01563 0.00001 -0.00088 -0.00002 -0.00090 0.01473 D52 0.01385 0.00001 0.00019 0.00024 0.00042 0.01428 D53 -3.11945 0.00001 -0.00005 0.00046 0.00041 -3.11904 D54 0.00131 0.00000 0.00001 0.00020 0.00021 0.00153 D55 3.13738 0.00000 0.00029 -0.00000 0.00029 3.13767 D56 -3.11903 0.00001 0.00042 0.00022 0.00064 -3.11839 D57 0.01703 0.00002 0.00070 0.00002 0.00072 0.01775 D58 0.00614 0.00001 0.00019 0.00002 0.00021 0.00635 D59 3.14137 0.00001 0.00032 -0.00007 0.00025 -3.14156 D60 -3.12993 0.00000 -0.00009 0.00023 0.00013 -3.12980 D61 0.00529 0.00000 0.00004 0.00013 0.00017 0.00547 D62 -0.00346 -0.00001 -0.00019 -0.00011 -0.00031 -0.00376 D63 3.13041 -0.00001 0.00006 -0.00027 -0.00021 3.13019 D64 -3.13869 -0.00001 -0.00033 -0.00002 -0.00035 -3.13904 D65 -0.00483 -0.00001 -0.00008 -0.00018 -0.00026 -0.00509 D66 -0.00678 -0.00000 0.00000 -0.00002 -0.00002 -0.00680 D67 3.12665 -0.00001 0.00023 -0.00024 -0.00001 3.12665 D68 -3.14061 -0.00000 -0.00025 0.00014 -0.00011 -3.14072 D69 -0.00718 -0.00001 -0.00002 -0.00008 -0.00010 -0.00727 D70 3.08386 0.00001 -0.00105 -0.00010 -0.00115 3.08271 D71 -0.05571 0.00001 -0.00121 0.00007 -0.00114 -0.05685 D72 0.00913 -0.00000 0.00041 -0.00020 0.00022 0.00935 D73 -3.13044 -0.00000 0.00025 -0.00002 0.00023 -3.13021 D74 -3.08518 -0.00001 0.00084 0.00003 0.00087 -3.08431 D75 0.05725 -0.00000 0.00067 -0.00004 0.00063 0.05788 D76 -0.00685 0.00000 -0.00055 0.00013 -0.00042 -0.00727 D77 3.13558 0.00000 -0.00072 0.00006 -0.00066 3.13492 D78 -0.00447 0.00000 -0.00004 0.00014 0.00010 -0.00436 D79 3.14018 0.00001 0.00005 0.00006 0.00011 3.14029 D80 3.13512 0.00000 0.00013 -0.00003 0.00010 3.13521 D81 -0.00342 0.00000 0.00021 -0.00011 0.00010 -0.00332 D82 -0.00269 -0.00000 -0.00021 -0.00002 -0.00023 -0.00292 D83 3.14068 0.00001 0.00009 0.00005 0.00014 3.14082 D84 3.13582 -0.00000 -0.00029 0.00006 -0.00023 3.13559 D85 -0.00399 0.00001 0.00001 0.00013 0.00014 -0.00385 D86 0.00497 -0.00000 0.00007 -0.00005 0.00002 0.00500 D87 -3.13922 -0.00001 0.00015 -0.00013 0.00003 -3.13919 D88 -3.13840 -0.00001 -0.00023 -0.00012 -0.00035 -3.13874 D89 0.00060 -0.00002 -0.00015 -0.00020 -0.00034 0.00025 D90 -0.00015 0.00000 0.00032 -0.00001 0.00031 0.00016 D91 3.14060 -0.00000 0.00049 0.00006 0.00055 3.14115 D92 -3.13916 0.00001 0.00023 0.00007 0.00030 -3.13885 D93 0.00159 0.00000 0.00041 0.00014 0.00055 0.00214 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.032003 0.001800 NO RMS Displacement 0.007646 0.001200 NO Predicted change in Energy=-2.110691D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025154 0.083770 -0.185751 2 6 0 0.034644 -0.032163 1.346029 3 6 0 1.031328 -0.814848 1.933593 4 6 0 1.143984 -0.896337 3.315909 5 6 0 0.267339 -0.191938 4.136175 6 6 0 -0.725700 0.590208 3.560272 7 6 0 -0.842043 0.667177 2.174643 8 1 0 -1.634103 1.266781 1.743425 9 1 0 -1.419571 1.138397 4.186775 10 1 0 0.356338 -0.256243 5.214112 11 1 0 1.920104 -1.512892 3.754142 12 1 0 1.713303 -1.368544 1.302610 13 6 0 0.971134 1.171875 -0.636934 14 6 0 1.940716 0.898421 -1.598550 15 6 0 2.842132 1.874292 -2.016422 16 6 0 2.773725 3.141852 -1.462846 17 6 0 1.823941 3.442385 -0.495134 18 6 0 0.935259 2.456730 -0.088054 19 1 0 0.209141 2.699947 0.676940 20 1 0 1.784865 4.432466 -0.060700 21 17 0 3.905800 4.382753 -1.981747 22 1 0 3.592211 1.645559 -2.761907 23 1 0 2.012186 -0.095327 -2.017833 24 6 0 -1.453343 0.327555 -0.701844 25 6 0 -1.791208 1.372230 -1.560976 26 6 0 -3.090691 1.500268 -2.050107 27 6 0 -4.068647 0.583155 -1.691392 28 6 0 -3.740699 -0.470057 -0.840293 29 6 0 -2.447939 -0.595553 -0.351875 30 1 0 -2.200577 -1.416591 0.309572 31 1 0 -4.495147 -1.193724 -0.554875 32 1 0 -5.078347 0.683800 -2.071363 33 1 0 -3.331693 2.320635 -2.715788 34 1 0 -1.043167 2.094493 -1.857886 35 8 0 0.399375 -1.198721 -0.693298 36 1 0 -0.009985 -1.326803 -1.556397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537324 0.000000 3 C 2.532841 1.396856 0.000000 4 C 3.819570 2.420302 1.389291 0.000000 5 C 4.340577 2.804387 2.413102 1.391949 0.000000 6 C 3.844468 2.422465 2.776222 2.401093 1.389080 7 C 2.564982 1.394366 2.400838 2.773332 2.411725 8 H 2.776680 2.151718 3.387309 3.856106 3.386531 9 H 4.709099 3.399233 3.859909 3.386793 2.148957 10 H 5.423989 3.887899 3.395505 2.152506 1.083514 11 H 4.675052 3.398018 2.142799 1.083767 2.150000 12 H 2.710474 2.146089 1.081577 2.144872 3.391799 13 C 1.542767 2.501772 3.249354 4.464565 5.013769 14 C 2.554271 3.629000 4.029679 5.292244 6.072573 15 C 3.844302 4.777305 5.110098 6.244505 6.982358 16 C 4.337806 5.046456 5.497928 6.465255 6.981773 17 C 3.846448 4.320179 4.964975 5.814714 6.089362 18 C 2.561811 3.010363 3.847012 4.782634 5.030473 19 H 2.764690 2.818253 3.822165 4.557559 4.509178 20 H 4.712002 4.997506 5.663861 6.341006 6.426644 21 Cl 6.095840 6.749180 7.113897 7.972552 8.461393 22 H 4.707557 5.687370 5.887227 7.028150 7.874941 23 H 2.745788 3.902593 4.134436 5.462984 6.397315 24 C 1.538021 2.556812 3.797921 4.938255 5.161109 25 C 2.582697 3.709007 4.996202 6.127459 6.256338 26 C 3.857436 4.863107 6.182287 7.243640 7.239477 27 C 4.343522 5.142134 6.411293 7.377905 7.304936 28 C 3.813191 4.384629 5.530422 6.427741 6.395855 29 C 2.521699 3.059985 4.168543 5.142473 5.261011 30 H 2.688660 2.826145 3.666708 4.527120 4.715218 31 H 4.663592 5.047937 6.072722 6.846256 6.759498 32 H 5.426816 6.191433 7.457462 8.380748 8.238738 33 H 4.726294 5.776352 7.105205 8.170799 8.137288 34 H 2.806313 3.993671 5.209904 6.363713 6.547821 35 O 1.443126 2.377550 2.728971 4.088963 4.935064 36 H 1.966880 3.178390 3.677833 5.025565 5.811213 6 7 8 9 10 6 C 0.000000 7 C 1.392634 0.000000 8 H 2.141000 1.082973 0.000000 9 H 1.083731 2.145754 2.456107 0.000000 10 H 2.149993 3.395172 4.281019 2.480785 0.000000 11 H 3.385394 3.857069 4.939833 4.286016 2.481137 12 H 3.857782 3.381479 4.283034 4.941463 4.287005 13 C 4.564441 3.383386 3.530209 5.383749 6.054109 14 C 5.815343 4.694061 4.907526 6.694706 7.089137 15 C 6.743724 5.709230 5.877261 7.561964 7.937189 16 C 6.632388 5.694657 5.764114 7.315447 7.872266 17 C 5.575114 4.683691 4.658590 6.144021 6.959109 18 C 4.421874 3.388377 3.372226 5.055430 5.984006 19 H 3.693038 2.735006 2.566886 4.172538 5.417255 20 H 5.846137 5.106349 4.996576 6.257822 7.200578 21 Cl 8.157706 7.322780 7.367273 8.771322 9.268190 22 H 7.728394 6.707412 6.910560 8.582502 8.815021 23 H 6.251498 5.128829 5.412745 7.196956 7.420832 24 C 4.331753 2.960272 2.625673 4.955522 6.214040 25 C 5.289050 3.918273 3.309814 5.764497 7.291481 26 C 6.156115 4.857878 4.070265 6.467016 8.230202 27 C 6.225377 5.036294 4.265245 6.471379 8.244456 28 C 5.438691 4.334207 3.758983 5.765949 7.313497 29 C 4.435880 3.249105 2.919058 4.966232 6.241739 30 H 4.095065 3.109050 3.094723 4.708570 5.651436 31 H 5.858804 4.925281 4.418353 6.114017 7.595853 32 H 7.118259 5.997926 5.172552 7.263442 9.137703 33 H 7.012454 5.731369 4.886410 7.259426 9.117301 34 H 5.632060 4.282402 3.742159 6.131371 7.582725 35 O 4.749623 3.639750 4.018874 5.708397 5.982274 36 H 5.510669 4.311489 4.500362 6.406884 6.864406 11 12 13 14 15 11 H 0.000000 12 H 2.464470 0.000000 13 C 5.233552 3.281216 0.000000 14 C 5.870790 3.688845 1.392685 0.000000 15 C 6.754448 4.775586 2.428376 1.392657 0.000000 16 C 7.043599 5.395917 2.795044 2.396935 1.384859 17 C 6.528428 5.137039 2.429527 2.775413 2.410383 18 C 5.611621 4.143914 1.397644 2.391834 2.773807 19 H 5.490408 4.382532 2.154507 3.379601 3.855976 20 H 7.065310 5.959484 3.409642 3.857298 3.389236 21 Cl 8.461800 6.976494 4.553079 4.018578 2.724880 22 H 7.431733 5.397723 3.407335 2.153846 1.081982 23 H 5.944213 3.568719 2.143938 1.080944 2.137337 24 C 5.884148 4.113665 2.568108 3.556628 4.750960 25 C 7.095650 5.290895 2.919680 3.762069 4.682664 26 C 8.238721 6.522972 4.313158 5.087355 5.944697 27 C 8.361363 6.797362 5.182458 6.018343 7.037866 28 C 7.364851 5.928360 4.993863 5.892890 7.086107 29 C 6.064709 4.544312 3.859420 4.800672 6.070890 30 H 5.371624 4.038179 4.201878 5.113757 6.455158 31 H 7.734659 6.482721 5.956763 6.847384 8.086069 32 H 9.366978 7.856355 6.236347 7.038242 8.009636 33 H 9.172638 7.430313 4.914835 5.573976 6.229322 34 H 7.299936 5.438703 2.529695 3.225120 3.894762 35 O 4.710737 2.395600 2.439224 2.755580 4.142600 36 H 5.653468 3.338470 2.837498 2.959498 4.311983 16 17 18 19 20 16 C 0.000000 17 C 1.388840 0.000000 18 C 2.395705 1.388159 0.000000 19 H 3.369133 2.128979 1.082412 0.000000 20 H 2.146985 1.081906 2.150840 2.455329 0.000000 21 Cl 1.758036 2.725518 4.014942 4.854456 2.862038 22 H 2.143914 3.390224 3.855760 4.937870 4.281340 23 H 3.371539 3.856093 3.375916 4.280925 4.937909 24 C 5.134929 4.526090 3.258150 3.208293 5.267575 25 C 4.896918 4.300101 3.283179 3.282149 4.940058 26 C 6.118092 5.508482 4.579601 4.445775 6.027153 27 C 7.308708 6.657989 5.578535 5.328159 7.193049 28 C 7.474702 6.811134 5.567452 5.286980 7.427944 29 C 6.516765 5.880002 4.564215 4.356473 6.578935 30 H 6.975997 6.360341 4.999418 4.784097 7.087475 31 H 8.512234 7.837599 6.559958 6.229637 8.446110 32 H 8.250293 7.598412 6.575732 6.290910 8.074586 33 H 6.286524 5.724525 5.013022 4.918535 6.139095 34 H 3.977647 3.448799 2.679121 2.891400 4.085799 35 O 5.007026 4.858860 3.743770 4.136829 5.833526 36 H 5.265611 5.218689 4.167089 4.609829 6.215124 21 22 23 24 25 21 Cl 0.000000 22 H 2.863428 0.000000 23 H 4.862127 2.465930 0.000000 24 C 6.841287 5.607014 3.731025 0.000000 25 C 6.457260 5.522513 4.102224 1.394133 0.000000 26 C 7.567317 6.722273 5.346617 2.423630 1.394381 27 C 8.838160 7.807909 6.127269 2.807909 2.413788 28 C 9.128068 7.870196 5.884106 2.426386 2.777394 29 C 8.234684 6.878536 4.787312 1.401366 2.401122 30 H 8.727564 7.236514 4.990984 2.150201 3.382905 31 H 10.183761 8.850869 6.759593 3.404183 3.861042 32 H 9.716233 8.751023 7.133411 3.891419 3.397015 33 H 7.561247 6.956889 5.906018 3.399491 2.146196 34 H 5.453783 4.743999 3.762455 2.150988 1.081382 35 O 6.716247 4.750082 2.360727 2.400449 3.487307 36 H 6.936377 4.823277 2.412184 2.355938 3.233814 26 27 28 29 30 26 C 0.000000 27 C 1.387866 0.000000 28 C 2.401737 1.393260 0.000000 29 C 2.773011 2.410467 1.387634 0.000000 30 H 3.855964 3.390063 2.142450 1.082960 0.000000 31 H 3.386120 2.151946 1.083674 2.142447 2.462111 32 H 2.148917 1.083513 2.153188 3.392997 4.285096 33 H 1.083611 2.147399 3.387141 3.856586 4.939542 34 H 2.140656 3.386059 3.858638 3.387890 4.285461 35 O 4.615846 4.912687 4.206277 2.930457 2.795168 36 H 4.210325 4.487639 3.894232 2.815887 2.878992 31 32 33 34 35 31 H 0.000000 32 H 2.482932 0.000000 33 H 4.286477 2.478973 0.000000 34 H 4.942305 4.279989 2.454483 0.000000 35 O 4.896482 5.953854 5.513365 3.779213 0.000000 36 H 4.597547 5.476861 5.067715 3.586589 0.963804 36 36 H 0.000000 Stoichiometry C19H15ClO Framework group C1[X(C19H15ClO)] Deg. of freedom 102 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 0.708361 0.003851 0.733992 2 6 0 1.282883 -1.314305 0.190159 3 6 0 1.171726 -2.476190 0.957540 4 6 0 1.633254 -3.692661 0.470385 5 6 0 2.207884 -3.771644 -0.794954 6 6 0 2.320821 -2.621428 -1.565533 7 6 0 1.863342 -1.401103 -1.074669 8 1 0 1.976884 -0.511427 -1.681642 9 1 0 2.772492 -2.666911 -2.549605 10 1 0 2.567335 -4.721007 -1.173780 11 1 0 1.543552 -4.582806 1.082059 12 1 0 0.730414 -2.421703 1.943484 13 6 0 -0.801916 0.048994 0.422300 14 6 0 -1.733482 0.275635 1.432443 15 6 0 -3.098740 0.322840 1.161638 16 6 0 -3.538641 0.138819 -0.138538 17 6 0 -2.634599 -0.098343 -1.165834 18 6 0 -1.277525 -0.145244 -0.877499 19 1 0 -0.584588 -0.344825 -1.684730 20 1 0 -2.988296 -0.251409 -2.176769 21 17 0 -5.259477 0.196092 -0.493694 22 1 0 -3.810589 0.496260 1.957804 23 1 0 -1.396727 0.398260 2.452247 24 6 0 1.465578 1.235891 0.210343 25 6 0 0.837753 2.320106 -0.401147 26 6 0 1.570868 3.439752 -0.792600 27 6 0 2.940302 3.493109 -0.573563 28 6 0 3.577358 2.419213 0.044564 29 6 0 2.847668 1.304211 0.431672 30 1 0 3.349808 0.473142 0.911235 31 1 0 4.645795 2.450189 0.222981 32 1 0 3.509331 4.363221 -0.878705 33 1 0 1.062757 4.270804 -1.267349 34 1 0 -0.229256 2.301767 -0.575912 35 8 0 0.904374 -0.042532 2.162992 36 1 0 0.969840 0.864119 2.483330 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3633052 0.2082754 0.1554052 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 707 symmetry adapted cartesian basis functions of A symmetry. There are 665 symmetry adapted basis functions of A symmetry. 665 basis functions, 1019 primitive gaussians, 707 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1668.4182292653 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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. One-electron integrals computed using PRISM. NBasis= 665 RedAO= T EigKep= 1.05D-06 NBF= 665 NBsUse= 660 1.00D-06 EigRej= 8.52D-07 NBFU= 660 Initial guess from the checkpoint file: "/scratch/webmo-13362/672912/Gau-10999.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.000741 -0.000081 0.000824 Ang= -0.13 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. SCF Done: E(RB3LYP) = -1268.72726516 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0036 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 -0.000031885 -0.000030386 -0.000007612 2 6 0.000135934 -0.000080301 0.000002213 3 6 -0.000083435 0.000048004 -0.000112711 4 6 -0.000043626 0.000040301 0.000125947 5 6 0.000101370 -0.000087184 -0.000023346 6 6 -0.000050296 0.000044242 -0.000123308 7 6 -0.000049047 0.000029811 0.000142280 8 1 0.000004165 -0.000004077 -0.000011686 9 1 0.000001215 -0.000003869 0.000011226 10 1 -0.000005585 0.000005354 0.000004426 11 1 0.000004025 -0.000004665 -0.000005584 12 1 0.000009502 0.000004097 0.000007787 13 6 -0.000020332 0.000056197 0.000030344 14 6 0.000089144 0.000040792 -0.000061980 15 6 -0.000039388 -0.000083125 0.000010947 16 6 -0.000043548 0.000056532 0.000065032 17 6 0.000072261 0.000022365 -0.000056866 18 6 -0.000037821 -0.000087544 -0.000020629 19 1 0.000012111 0.000008284 0.000008066 20 1 -0.000005867 -0.000000033 0.000008436 21 17 -0.000000883 -0.000002972 -0.000007842 22 1 0.000006897 0.000010576 -0.000003202 23 1 -0.000007681 -0.000007443 0.000015778 24 6 0.000023298 0.000062045 -0.000066040 25 6 0.000065998 -0.000054466 0.000072641 26 6 -0.000096651 -0.000034128 -0.000000453 27 6 0.000029626 0.000082345 -0.000035582 28 6 0.000069436 -0.000040733 0.000041542 29 6 -0.000087197 -0.000028033 -0.000003015 30 1 0.000008862 -0.000000909 -0.000000605 31 1 -0.000007531 0.000004354 0.000003130 32 1 -0.000003316 -0.000010644 -0.000003922 33 1 0.000005347 0.000005593 -0.000002106 34 1 -0.000009414 0.000001091 -0.000014774 35 8 -0.000030271 0.000020526 0.000028266 36 1 0.000014588 0.000018005 -0.000016801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142280 RMS 0.000047814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084895 RMS 0.000020241 Search for a local minimum. Step number 18 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 DE= -1.68D-06 DEPred=-2.11D-07 R= 7.98D+00 TightC=F SS= 1.41D+00 RLast= 3.54D-02 DXNew= 3.0118D+00 1.0629D-01 Trust test= 7.98D+00 RLast= 3.54D-02 DXMaxT set to 1.79D+00 ITU= 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00076 0.00169 0.00413 0.00662 0.01681 Eigenvalues --- 0.01918 0.02107 0.02442 0.02630 0.02736 Eigenvalues --- 0.02811 0.02818 0.02828 0.02828 0.02837 Eigenvalues --- 0.02845 0.02845 0.02850 0.02857 0.02860 Eigenvalues --- 0.02862 0.02862 0.02864 0.02865 0.02867 Eigenvalues --- 0.02869 0.02873 0.02876 0.02880 0.02908 Eigenvalues --- 0.02961 0.07002 0.09149 0.11323 0.15301 Eigenvalues --- 0.15561 0.15820 0.15969 0.15986 0.15999 Eigenvalues --- 0.16001 0.16001 0.16003 0.16007 0.16011 Eigenvalues --- 0.16018 0.16031 0.16070 0.16381 0.17970 Eigenvalues --- 0.18811 0.21972 0.21992 0.22003 0.22026 Eigenvalues --- 0.22101 0.23016 0.23306 0.23618 0.24051 Eigenvalues --- 0.24808 0.25547 0.27127 0.28123 0.30665 Eigenvalues --- 0.31197 0.32192 0.32931 0.33240 0.33242 Eigenvalues --- 0.33245 0.33247 0.33251 0.33258 0.33268 Eigenvalues --- 0.33306 0.33401 0.33526 0.33591 0.33768 Eigenvalues --- 0.34144 0.34887 0.43712 0.49578 0.50354 Eigenvalues --- 0.50464 0.50599 0.50663 0.51023 0.52262 Eigenvalues --- 0.54885 0.55535 0.56055 0.56384 0.56418 Eigenvalues --- 0.56585 0.56688 0.56772 0.56822 0.56991 Eigenvalues --- 0.57417 0.60568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.05217665D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.92318 -0.41801 -0.97678 0.57117 0.28592 RFO-DIIS coefs: -0.38549 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00613794 RMS(Int)= 0.00001316 Iteration 2 RMS(Cart)= 0.00002014 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90512 0.00002 -0.00013 0.00013 -0.00000 2.90512 R2 2.91541 0.00003 -0.00005 0.00019 0.00014 2.91555 R3 2.90644 0.00000 0.00002 0.00009 0.00011 2.90655 R4 2.72711 -0.00004 -0.00027 -0.00010 -0.00038 2.72673 R5 2.63967 -0.00008 -0.00017 -0.00008 -0.00026 2.63942 R6 2.63497 0.00007 0.00025 -0.00001 0.00024 2.63521 R7 2.62538 0.00007 0.00017 0.00004 0.00021 2.62558 R8 2.04389 -0.00000 -0.00002 0.00002 -0.00000 2.04388 R9 2.63040 -0.00008 -0.00013 -0.00011 -0.00024 2.63016 R10 2.04802 0.00000 -0.00001 0.00002 0.00001 2.04803 R11 2.62498 0.00007 0.00016 0.00004 0.00019 2.62517 R12 2.04755 0.00000 -0.00001 0.00001 0.00001 2.04755 R13 2.63170 -0.00008 -0.00018 -0.00008 -0.00026 2.63143 R14 2.04796 0.00000 -0.00000 0.00002 0.00001 2.04797 R15 2.04652 -0.00000 0.00002 -0.00003 -0.00001 2.04651 R16 2.63179 0.00005 0.00006 0.00001 0.00007 2.63187 R17 2.64116 -0.00005 -0.00007 -0.00002 -0.00008 2.64108 R18 2.63174 -0.00005 -0.00002 -0.00005 -0.00007 2.63167 R19 2.04269 0.00000 -0.00001 0.00001 0.00000 2.04269 R20 2.61700 0.00004 0.00009 -0.00004 0.00005 2.61705 R21 2.04465 0.00001 -0.00001 0.00002 0.00002 2.04467 R22 2.62453 -0.00006 -0.00002 -0.00006 -0.00008 2.62445 R23 3.32221 -0.00000 -0.00006 0.00002 -0.00004 3.32217 R24 2.62324 0.00004 0.00007 -0.00003 0.00004 2.62328 R25 2.04451 0.00000 -0.00001 0.00002 0.00001 2.04451 R26 2.04546 -0.00000 0.00003 -0.00002 0.00001 2.04547 R27 2.63453 -0.00006 -0.00011 -0.00004 -0.00015 2.63438 R28 2.64820 0.00005 0.00006 0.00003 0.00008 2.64828 R29 2.63500 0.00005 0.00015 0.00002 0.00017 2.63517 R30 2.04351 -0.00000 -0.00000 0.00001 0.00001 2.04352 R31 2.62269 -0.00006 -0.00010 -0.00007 -0.00018 2.62251 R32 2.04773 0.00000 -0.00001 0.00002 0.00002 2.04775 R33 2.63288 0.00004 0.00015 -0.00001 0.00015 2.63303 R34 2.04754 0.00000 -0.00001 0.00002 0.00001 2.04756 R35 2.62225 -0.00005 -0.00012 -0.00006 -0.00018 2.62207 R36 2.04785 0.00000 0.00000 0.00001 0.00001 2.04786 R37 2.04650 0.00000 -0.00003 0.00001 -0.00002 2.04647 R38 1.82133 0.00001 0.00010 -0.00001 0.00009 1.82141 A1 1.89596 -0.00000 -0.00078 0.00016 -0.00063 1.89534 A2 1.96321 -0.00000 0.00018 0.00025 0.00043 1.96364 A3 1.84624 0.00000 0.00015 -0.00056 -0.00041 1.84583 A4 1.97114 0.00002 0.00016 0.00030 0.00046 1.97160 A5 1.91130 -0.00001 0.00073 -0.00021 0.00051 1.91181 A6 1.87131 -0.00001 -0.00039 -0.00001 -0.00040 1.87091 A7 2.08188 0.00001 0.00038 -0.00020 0.00018 2.08207 A8 2.12920 -0.00001 -0.00039 0.00024 -0.00015 2.12905 A9 2.07108 -0.00000 -0.00000 -0.00003 -0.00003 2.07105 A10 2.10510 0.00000 -0.00005 0.00007 0.00002 2.10513 A11 2.08444 0.00001 0.00010 -0.00001 0.00009 2.08453 A12 2.09359 -0.00001 -0.00005 -0.00006 -0.00011 2.09348 A13 2.10085 -0.00000 0.00005 -0.00005 0.00000 2.10086 A14 2.08722 -0.00001 -0.00009 0.00001 -0.00008 2.08714 A15 2.09511 0.00001 0.00004 0.00004 0.00008 2.09519 A16 2.08387 -0.00000 -0.00001 -0.00001 -0.00002 2.08385 A17 2.09959 0.00001 0.00003 0.00005 0.00008 2.09968 A18 2.09971 -0.00001 -0.00002 -0.00005 -0.00006 2.09965 A19 2.09827 0.00000 -0.00002 0.00004 0.00002 2.09829 A20 2.09770 -0.00001 -0.00003 -0.00007 -0.00010 2.09760 A21 2.08719 0.00001 0.00005 0.00002 0.00008 2.08727 A22 2.10717 0.00000 0.00003 -0.00003 0.00000 2.10717 A23 2.09544 -0.00001 -0.00008 -0.00000 -0.00008 2.09536 A24 2.08045 0.00001 0.00005 0.00003 0.00008 2.08053 A25 2.10951 0.00001 0.00018 0.00004 0.00022 2.10973 A26 2.11408 0.00000 -0.00021 0.00003 -0.00018 2.11390 A27 2.05956 -0.00001 0.00003 -0.00007 -0.00004 2.05952 A28 2.11790 -0.00000 -0.00007 0.00006 -0.00001 2.11789 A29 2.08790 -0.00002 -0.00001 -0.00010 -0.00011 2.08779 A30 2.07718 0.00002 0.00007 0.00005 0.00012 2.07730 A31 2.08227 0.00000 0.00006 -0.00002 0.00004 2.08230 A32 2.10286 0.00001 -0.00001 0.00007 0.00006 2.10292 A33 2.09804 -0.00001 -0.00005 -0.00005 -0.00010 2.09795 A34 2.10641 0.00000 -0.00003 -0.00000 -0.00003 2.10639 A35 2.09009 -0.00001 -0.00004 -0.00000 -0.00004 2.09004 A36 2.08667 0.00001 0.00007 0.00000 0.00007 2.08674 A37 2.08115 -0.00000 -0.00003 0.00002 -0.00002 2.08114 A38 2.09730 0.00001 0.00007 0.00001 0.00008 2.09738 A39 2.10471 -0.00001 -0.00003 -0.00003 -0.00006 2.10465 A40 2.11899 0.00001 0.00004 0.00002 0.00006 2.11905 A41 2.09594 0.00001 0.00003 0.00005 0.00008 2.09602 A42 2.06823 -0.00002 -0.00007 -0.00007 -0.00014 2.06809 A43 2.15388 0.00002 -0.00002 0.00012 0.00010 2.15398 A44 2.06104 -0.00002 -0.00009 -0.00003 -0.00012 2.06092 A45 2.06633 -0.00000 0.00005 -0.00009 -0.00004 2.06629 A46 2.10695 0.00000 -0.00002 0.00006 0.00004 2.10699 A47 2.09676 0.00001 0.00018 0.00000 0.00018 2.09694 A48 2.07947 -0.00002 -0.00015 -0.00006 -0.00021 2.07926 A49 2.10058 -0.00000 -0.00002 -0.00000 -0.00002 2.10056 A50 2.08551 -0.00001 -0.00004 -0.00002 -0.00006 2.08544 A51 2.09710 0.00001 0.00006 0.00002 0.00008 2.09718 A52 2.08467 -0.00000 -0.00000 -0.00002 -0.00002 2.08465 A53 2.09974 0.00001 0.00004 0.00004 0.00008 2.09982 A54 2.09877 -0.00001 -0.00004 -0.00001 -0.00005 2.09872 A55 2.09748 0.00000 0.00001 0.00001 0.00003 2.09750 A56 2.09650 -0.00001 -0.00005 -0.00003 -0.00008 2.09643 A57 2.08920 0.00000 0.00003 0.00002 0.00005 2.08925 A58 2.11033 0.00000 -0.00003 0.00005 0.00002 2.11035 A59 2.08268 -0.00001 -0.00010 -0.00001 -0.00011 2.08257 A60 2.09018 0.00001 0.00013 -0.00004 0.00009 2.09027 A61 1.88400 -0.00001 0.00001 -0.00026 -0.00024 1.88376 D1 -1.45093 0.00001 -0.00145 0.00076 -0.00068 -1.45162 D2 1.64155 0.00002 -0.00177 0.00112 -0.00065 1.64090 D3 2.63700 -0.00001 -0.00119 0.00008 -0.00111 2.63589 D4 -0.55370 -0.00000 -0.00152 0.00044 -0.00108 -0.55478 D5 0.59957 0.00000 -0.00091 0.00030 -0.00061 0.59896 D6 -2.59114 0.00001 -0.00124 0.00066 -0.00058 -2.59171 D7 2.20537 -0.00001 -0.00920 -0.00014 -0.00934 2.19603 D8 -0.92817 -0.00000 -0.00796 -0.00015 -0.00811 -0.93629 D9 -1.88720 -0.00000 -0.00945 0.00052 -0.00893 -1.89613 D10 1.26245 0.00000 -0.00821 0.00051 -0.00770 1.25474 D11 0.19678 -0.00001 -0.00934 0.00055 -0.00879 0.18799 D12 -2.93676 -0.00000 -0.00810 0.00054 -0.00756 -2.94432 D13 2.22505 0.00000 0.00394 0.00089 0.00483 2.22988 D14 -0.98458 0.00001 0.00291 0.00078 0.00370 -0.98088 D15 0.07119 -0.00000 0.00472 0.00026 0.00497 0.07617 D16 -3.13844 0.00000 0.00369 0.00015 0.00384 -3.13460 D17 -2.03572 0.00000 0.00398 0.00035 0.00433 -2.03140 D18 1.03783 0.00001 0.00296 0.00024 0.00319 1.04102 D19 2.66862 0.00001 0.01053 0.00050 0.01103 2.67965 D20 -1.57439 0.00001 0.01006 0.00028 0.01034 -1.56406 D21 0.57003 0.00002 0.01044 0.00051 0.01095 0.58098 D22 3.09654 0.00000 -0.00036 0.00026 -0.00009 3.09644 D23 -0.05562 0.00001 -0.00030 0.00037 0.00006 -0.05556 D24 0.00241 -0.00000 -0.00003 -0.00009 -0.00012 0.00229 D25 3.13344 0.00000 0.00003 0.00001 0.00004 3.13348 D26 -3.09033 -0.00000 0.00034 -0.00022 0.00012 -3.09021 D27 0.06780 -0.00000 0.00061 -0.00036 0.00026 0.06806 D28 0.00245 0.00000 0.00002 0.00013 0.00015 0.00260 D29 -3.12260 0.00000 0.00030 -0.00000 0.00029 -3.12231 D30 -0.00581 0.00000 -0.00003 0.00007 0.00003 -0.00578 D31 3.13578 0.00000 -0.00006 0.00006 -0.00001 3.13577 D32 -3.13679 -0.00000 -0.00009 -0.00004 -0.00013 -3.13691 D33 0.00481 -0.00000 -0.00012 -0.00005 -0.00017 0.00464 D34 0.00429 -0.00000 0.00009 -0.00007 0.00002 0.00431 D35 -3.14146 -0.00000 0.00016 -0.00009 0.00007 -3.14139 D36 -3.13730 -0.00000 0.00012 -0.00006 0.00006 -3.13724 D37 0.00013 0.00000 0.00020 -0.00008 0.00012 0.00025 D38 0.00055 0.00000 -0.00009 0.00011 0.00001 0.00057 D39 3.13398 -0.00000 -0.00010 0.00002 -0.00008 3.13389 D40 -3.13688 0.00000 -0.00017 0.00013 -0.00004 -3.13692 D41 -0.00346 -0.00000 -0.00017 0.00003 -0.00014 -0.00360 D42 -0.00395 -0.00000 0.00004 -0.00014 -0.00010 -0.00405 D43 3.12125 -0.00000 -0.00023 -0.00001 -0.00024 3.12101 D44 -3.13742 0.00000 0.00004 -0.00005 -0.00000 -3.13742 D45 -0.01223 -0.00000 -0.00023 0.00008 -0.00014 -0.01237 D46 3.13780 0.00000 0.00073 0.00015 0.00088 3.13867 D47 -0.02560 -0.00000 0.00038 0.00024 0.00061 -0.02498 D48 -0.01160 -0.00000 -0.00047 0.00016 -0.00031 -0.01191 D49 3.10819 -0.00001 -0.00082 0.00025 -0.00057 3.10761 D50 -3.13514 -0.00000 -0.00086 -0.00007 -0.00092 -3.13606 D51 0.01473 0.00000 -0.00080 -0.00003 -0.00083 0.01390 D52 0.01428 0.00000 0.00034 -0.00007 0.00027 0.01455 D53 -3.11904 0.00001 0.00040 -0.00004 0.00037 -3.11867 D54 0.00153 -0.00000 0.00023 -0.00013 0.00010 0.00163 D55 3.13767 0.00000 0.00022 -0.00009 0.00013 3.13780 D56 -3.11839 0.00000 0.00058 -0.00021 0.00037 -3.11803 D57 0.01775 0.00000 0.00057 -0.00018 0.00039 0.01814 D58 0.00635 0.00000 0.00015 0.00001 0.00016 0.00651 D59 -3.14156 0.00000 0.00016 0.00006 0.00022 -3.14134 D60 -3.12980 0.00000 0.00016 -0.00003 0.00013 -3.12967 D61 0.00547 0.00000 0.00017 0.00003 0.00019 0.00566 D62 -0.00376 -0.00000 -0.00028 0.00008 -0.00020 -0.00396 D63 3.13019 -0.00000 -0.00025 0.00005 -0.00020 3.12999 D64 -3.13904 -0.00000 -0.00028 0.00002 -0.00026 -3.13930 D65 -0.00509 -0.00000 -0.00025 -0.00001 -0.00026 -0.00535 D66 -0.00680 -0.00000 0.00003 -0.00004 -0.00002 -0.00681 D67 3.12665 -0.00000 -0.00003 -0.00008 -0.00011 3.12654 D68 -3.14072 0.00000 -0.00001 -0.00001 -0.00002 -3.14074 D69 -0.00727 -0.00000 -0.00006 -0.00005 -0.00011 -0.00739 D70 3.08271 0.00001 -0.00104 0.00020 -0.00084 3.08187 D71 -0.05685 0.00001 -0.00105 0.00026 -0.00079 -0.05764 D72 0.00935 0.00000 -0.00001 0.00031 0.00030 0.00965 D73 -3.13021 0.00000 -0.00001 0.00037 0.00035 -3.12986 D74 -3.08431 -0.00001 0.00078 -0.00017 0.00062 -3.08369 D75 0.05788 -0.00001 0.00049 -0.00012 0.00037 0.05825 D76 -0.00727 -0.00000 -0.00019 -0.00026 -0.00045 -0.00772 D77 3.13492 0.00000 -0.00048 -0.00022 -0.00070 3.13422 D78 -0.00436 0.00000 0.00017 -0.00015 0.00002 -0.00435 D79 3.14029 0.00000 0.00012 -0.00012 -0.00000 3.14029 D80 3.13521 -0.00000 0.00018 -0.00021 -0.00003 3.13518 D81 -0.00332 -0.00000 0.00013 -0.00018 -0.00005 -0.00337 D82 -0.00292 -0.00000 -0.00013 -0.00007 -0.00020 -0.00312 D83 3.14082 0.00000 0.00012 -0.00003 0.00009 3.14091 D84 3.13559 -0.00000 -0.00009 -0.00009 -0.00018 3.13541 D85 -0.00385 0.00000 0.00017 -0.00006 0.00011 -0.00375 D86 0.00500 0.00000 -0.00006 0.00011 0.00005 0.00505 D87 -3.13919 -0.00000 -0.00006 0.00015 0.00009 -3.13910 D88 -3.13874 -0.00000 -0.00031 0.00008 -0.00023 -3.13898 D89 0.00025 -0.00001 -0.00031 0.00011 -0.00020 0.00006 D90 0.00016 0.00000 0.00023 0.00005 0.00028 0.00043 D91 3.14115 -0.00000 0.00052 0.00001 0.00053 -3.14151 D92 -3.13885 0.00000 0.00022 0.00002 0.00024 -3.13861 D93 0.00214 0.00000 0.00051 -0.00002 0.00049 0.00263 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.025772 0.001800 NO RMS Displacement 0.006138 0.001200 NO Predicted change in Energy=-5.138730D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026498 0.084344 -0.186864 2 6 0 0.034979 -0.032873 1.344751 3 6 0 1.031245 -0.817065 1.930688 4 6 0 1.145345 -0.899569 3.312935 5 6 0 0.270533 -0.194708 4.134545 6 6 0 -0.722288 0.589018 3.560172 7 6 0 -0.840094 0.666967 2.174861 8 1 0 -1.632034 1.267569 1.744833 9 1 0 -1.414820 1.137548 4.187868 10 1 0 0.360626 -0.259694 5.212355 11 1 0 1.921220 -1.517383 3.749840 12 1 0 1.711990 -1.371129 1.298701 13 6 0 0.970123 1.172523 -0.637389 14 6 0 1.946071 0.896902 -1.591976 15 6 0 2.848319 1.872649 -2.008221 16 6 0 2.774445 3.142294 -1.460091 17 6 0 1.818468 3.444947 -0.499225 18 6 0 0.928969 2.459369 -0.093679 19 1 0 0.198034 2.704402 0.666136 20 1 0 1.775145 4.436591 -0.068768 21 17 0 3.907365 4.383081 -1.977352 22 1 0 3.603299 1.642347 -2.748269 23 1 0 2.021881 -0.098493 -2.006570 24 6 0 -1.455063 0.328688 -0.701821 25 6 0 -1.792481 1.370650 -1.564288 26 6 0 -3.092318 1.498486 -2.052791 27 6 0 -4.070949 0.583837 -1.690009 28 6 0 -3.743363 -0.466917 -0.835614 29 6 0 -2.450371 -0.592267 -0.348043 30 1 0 -2.203126 -1.411588 0.315551 31 1 0 -4.498416 -1.188726 -0.547079 32 1 0 -5.080872 0.684187 -2.069482 33 1 0 -3.332878 2.316815 -2.721148 34 1 0 -1.044001 2.091081 -1.864539 35 8 0 0.396727 -1.197993 -0.695319 36 1 0 -0.005705 -1.320889 -1.562471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537324 0.000000 3 C 2.532861 1.396720 0.000000 4 C 3.819672 2.420294 1.389400 0.000000 5 C 4.340585 2.804394 2.413088 1.391822 0.000000 6 C 3.844360 2.422456 2.776179 2.401057 1.389182 7 C 2.564983 1.394494 2.400809 2.773304 2.411708 8 H 2.776549 2.151778 3.387226 3.856068 3.386553 9 H 4.709030 3.399282 3.859872 3.386709 2.148992 10 H 5.424001 3.887911 3.395545 2.152445 1.083519 11 H 4.675123 3.397960 2.142852 1.083772 2.149938 12 H 2.710654 2.146024 1.081577 2.144900 3.391722 13 C 1.542842 2.501271 3.249187 4.464227 5.012993 14 C 2.554529 3.625068 4.022903 5.284564 6.065648 15 C 3.844470 4.773712 5.104050 6.236988 6.975137 16 C 4.337908 5.045146 5.496604 6.463157 6.978905 17 C 3.846442 4.321610 4.968797 5.818975 6.092210 18 C 2.561707 3.013232 3.852732 4.788977 5.035429 19 H 2.764548 2.824850 3.833284 4.570728 4.521058 20 H 4.711891 5.000232 5.670283 6.348792 6.432778 21 Cl 6.095922 6.747770 7.112409 7.970087 8.458013 22 H 4.707822 5.682612 5.878504 7.017198 7.864810 23 H 2.746018 3.896593 4.123070 5.450428 6.386687 24 C 1.538078 2.557226 3.797971 4.938522 5.161595 25 C 2.582746 3.711064 4.997438 6.129602 6.259638 26 C 3.857556 4.865011 6.183337 7.245652 7.242845 27 C 4.343561 5.142834 6.411268 7.378323 7.306163 28 C 3.813116 4.383862 5.529187 6.426282 6.394367 29 C 2.521694 3.058666 4.167109 5.140658 5.258799 30 H 2.688484 2.822981 3.663779 4.523133 4.710042 31 H 4.663530 5.046453 6.070800 6.843636 6.756371 32 H 5.426856 6.192180 7.457419 8.381198 8.240142 33 H 4.726380 5.778843 7.106782 8.173724 8.142042 34 H 2.806581 3.996864 5.212265 6.367375 6.553003 35 O 1.442925 2.377026 2.728302 4.088469 4.934581 36 H 1.966572 3.180028 3.678486 5.027127 5.813826 6 7 8 9 10 6 C 0.000000 7 C 1.392494 0.000000 8 H 2.140917 1.082966 0.000000 9 H 1.083738 2.145682 2.456116 0.000000 10 H 2.150052 3.395113 4.280997 2.480739 0.000000 11 H 3.385416 3.857046 4.939800 4.285988 2.481166 12 H 3.857738 3.381513 4.283020 4.941426 4.286976 13 C 4.563360 3.382488 3.529198 5.382591 6.053283 14 C 5.810298 4.690912 4.906580 6.690299 7.081685 15 C 6.738246 5.705808 5.875807 7.556868 7.929201 16 C 6.629435 5.692541 5.762221 7.312209 7.869027 17 C 5.575883 4.683573 4.656472 6.143865 6.962170 18 C 4.424420 3.389479 3.370348 5.056897 5.989183 19 H 3.700985 2.739544 2.564610 4.178388 5.429586 20 H 5.848948 5.107192 4.994068 6.259274 7.207372 21 Cl 8.154310 7.320434 7.365190 8.767501 9.264265 22 H 7.721181 6.703158 6.909206 8.575916 8.803648 23 H 6.244338 5.124568 5.412046 7.190951 7.409361 24 C 4.332357 2.961067 2.626582 4.956302 6.214530 25 C 5.293048 3.922174 3.314612 5.769252 7.294983 26 C 6.160319 4.861788 4.075255 6.472256 8.233855 27 C 6.227194 5.038110 4.267778 6.473874 8.245788 28 C 5.437355 4.333316 3.758305 5.764702 7.311880 29 C 4.433492 3.247108 2.916984 4.963780 6.239418 30 H 4.089361 3.104075 3.089802 4.702591 5.646093 31 H 5.855684 4.922995 4.416152 6.110633 7.592396 32 H 7.120345 5.999912 5.175309 7.266354 9.139254 33 H 7.018222 5.736451 4.892727 7.266644 9.122545 34 H 5.638012 4.287941 3.748536 6.138271 7.588250 35 O 4.749190 3.639470 4.018608 5.708062 5.981832 36 H 5.513865 4.314560 4.503701 6.410610 6.867211 11 12 13 14 15 11 H 0.000000 12 H 2.464397 0.000000 13 C 5.233350 3.281612 0.000000 14 C 5.862114 3.681680 1.392723 0.000000 15 C 6.745895 4.769599 2.428369 1.392622 0.000000 16 C 7.041588 5.395436 2.795069 2.396952 1.384883 17 C 6.533745 5.141835 2.429544 2.775413 2.410349 18 C 5.618875 4.150249 1.397600 2.391797 2.773737 19 H 5.504732 4.393422 2.154519 3.379610 3.855906 20 H 7.074808 5.966873 3.409623 3.857302 3.389245 21 Cl 8.459372 6.975896 4.553084 4.018536 2.724848 22 H 7.418807 5.388511 3.407369 2.153858 1.081990 23 H 5.929556 3.555341 2.143906 1.080947 2.137382 24 C 5.884263 4.113598 2.568607 3.561314 4.754955 25 C 7.097342 5.291066 2.920681 3.768551 4.688934 26 C 8.240240 6.522926 4.314284 5.095059 5.952576 27 C 8.361409 6.796813 5.183336 6.025957 7.045464 28 C 7.363244 5.927375 4.994398 5.899301 7.092168 29 C 6.062944 4.543527 3.859791 4.805590 6.075205 30 H 5.368032 4.036874 4.201814 5.116993 6.457804 31 H 7.731964 6.481460 5.957229 6.853690 8.092062 32 H 9.367002 7.855696 6.237300 7.046361 8.017997 33 H 9.174982 7.430398 4.916022 5.581979 6.238008 34 H 7.303068 5.439529 2.531076 3.231236 3.901092 35 O 4.710151 2.394996 2.439567 2.755548 4.142808 36 H 5.654405 3.337559 2.832864 2.954471 4.306139 16 17 18 19 20 16 C 0.000000 17 C 1.388797 0.000000 18 C 2.395674 1.388178 0.000000 19 H 3.369049 2.128915 1.082417 0.000000 20 H 2.146995 1.081910 2.150823 2.455166 0.000000 21 Cl 1.758016 2.725518 4.014939 4.854393 2.862153 22 H 2.143884 3.390160 3.855699 4.937808 4.281317 23 H 3.371600 3.856090 3.375836 4.280887 4.937909 24 C 5.136156 4.524171 3.254727 3.201258 5.264017 25 C 4.899632 4.298373 3.279373 3.273505 4.936044 26 C 6.121463 5.506187 4.575168 4.435449 6.021711 27 C 7.311497 6.655009 5.573604 5.317182 7.186720 28 C 7.476510 6.808068 5.562760 5.277038 7.422020 29 C 6.517844 5.877493 4.560386 4.348635 6.574373 30 H 6.976171 6.357909 4.996178 4.778060 7.083470 31 H 8.513861 7.834298 6.555202 6.219725 8.439819 32 H 8.253463 7.595287 6.570636 6.279468 8.067736 33 H 6.290554 5.722410 5.008717 4.908284 6.133552 34 H 3.981100 3.448299 2.676601 2.884983 4.083356 35 O 5.007645 4.859700 3.744536 4.137841 5.834479 36 H 5.259250 5.212608 4.161888 4.605558 6.208957 21 22 23 24 25 21 Cl 0.000000 22 H 2.863283 0.000000 23 H 4.862140 2.466074 0.000000 24 C 6.842567 5.612546 3.738181 0.000000 25 C 6.460155 5.530829 4.111369 1.394054 0.000000 26 C 7.571139 6.733177 5.357939 2.423665 1.394473 27 C 8.841398 7.818851 6.139085 2.807931 2.413772 28 C 9.130153 7.879129 5.894482 2.426356 2.777330 29 C 8.235869 6.884874 4.795369 1.401411 2.401065 30 H 8.727754 7.240724 4.996714 2.150164 3.382791 31 H 10.185670 8.859909 6.770007 3.404186 3.860985 32 H 9.720016 8.763199 7.146024 3.891448 3.397053 33 H 7.565964 6.968945 5.917582 3.399488 2.146247 34 H 5.457291 4.751814 3.770151 2.151027 1.081385 35 O 6.716887 4.750183 2.359959 2.399984 3.485064 36 H 6.929612 4.817862 2.408855 2.358487 3.230628 26 27 28 29 30 26 C 0.000000 27 C 1.387772 0.000000 28 C 2.401706 1.393337 0.000000 29 C 2.772996 2.410470 1.387539 0.000000 30 H 3.855936 3.390097 2.142408 1.082948 0.000000 31 H 3.386058 2.151975 1.083681 2.142398 2.462145 32 H 2.148886 1.083520 2.153231 3.392967 4.285100 33 H 1.083620 2.147373 3.387168 3.856579 4.939522 34 H 2.140610 3.385950 3.858574 3.387918 4.285447 35 O 4.613802 4.911666 4.206483 2.931462 2.797627 36 H 4.209094 4.491153 3.902265 2.825264 2.892032 31 32 33 34 35 31 H 0.000000 32 H 2.482895 0.000000 33 H 4.286475 2.479038 0.000000 34 H 4.942248 4.279916 2.454321 0.000000 35 O 4.897396 5.952733 5.510700 3.776345 0.000000 36 H 4.607922 5.480394 5.064139 3.579224 0.963851 36 36 H 0.000000 Stoichiometry C19H15ClO Framework group C1[X(C19H15ClO)] Deg. of freedom 102 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 0.708543 0.003654 0.733634 2 6 0 1.280293 -1.315580 0.189494 3 6 0 1.167932 -2.477173 0.956894 4 6 0 1.626920 -3.694531 0.469247 5 6 0 2.200135 -3.774496 -0.796533 6 6 0 2.314332 -2.624369 -1.567243 7 6 0 1.859523 -1.403370 -1.075969 8 1 0 1.974200 -0.513810 -1.682885 9 1 0 2.765057 -2.670702 -2.551717 10 1 0 2.557540 -4.724454 -1.175814 11 1 0 1.536268 -4.584474 1.081085 12 1 0 0.727582 -2.422074 1.943233 13 6 0 -0.801749 0.050953 0.421963 14 6 0 -1.733927 0.267933 1.433715 15 6 0 -3.099110 0.315901 1.162850 16 6 0 -3.538425 0.142350 -0.138989 17 6 0 -2.633827 -0.085332 -1.167881 18 6 0 -1.276777 -0.133102 -0.879481 19 1 0 -0.583472 -0.325371 -1.688176 20 1 0 -2.986961 -0.230464 -2.180186 21 17 0 -5.259188 0.201061 -0.494157 22 1 0 -3.811474 0.481843 1.960160 23 1 0 -1.397548 0.381983 2.454640 24 6 0 1.468040 1.234657 0.210682 25 6 0 0.841800 2.322797 -0.395257 26 6 0 1.577249 3.441506 -0.785331 27 6 0 2.947425 3.489831 -0.570399 28 6 0 3.582973 2.411925 0.042451 29 6 0 2.851001 1.298095 0.428280 30 1 0 3.351807 0.464117 0.904147 31 1 0 4.652047 2.439039 0.217697 32 1 0 3.518307 4.359157 -0.874341 33 1 0 1.070211 4.275673 -1.255768 34 1 0 -0.225794 2.308591 -0.566819 35 8 0 0.905213 -0.043742 2.162308 36 1 0 0.962616 0.862957 2.484192 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3632980 0.2082670 0.1553961 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 707 symmetry adapted cartesian basis functions of A symmetry. There are 665 symmetry adapted basis functions of A symmetry. 665 basis functions, 1019 primitive gaussians, 707 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1668.4022247902 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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. One-electron integrals computed using PRISM. NBasis= 665 RedAO= T EigKep= 1.06D-06 NBF= 665 NBsUse= 660 1.00D-06 EigRej= 8.50D-07 NBFU= 660 Initial guess from the checkpoint file: "/scratch/webmo-13362/672912/Gau-10999.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000600 -0.000004 0.000691 Ang= -0.10 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. SCF Done: E(RB3LYP) = -1268.72726574 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0036 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 -0.000012803 -0.000003266 -0.000002308 2 6 0.000024217 -0.000008092 0.000015226 3 6 -0.000016802 0.000014474 -0.000046591 4 6 -0.000013475 0.000011149 0.000049916 5 6 0.000042199 -0.000033237 -0.000005191 6 6 -0.000024904 0.000017800 -0.000041319 7 6 -0.000006226 0.000016547 0.000041893 8 1 0.000003818 0.000003903 -0.000005624 9 1 0.000001845 -0.000002493 0.000003886 10 1 -0.000005178 0.000001665 0.000000533 11 1 0.000001218 0.000000105 -0.000004570 12 1 0.000002263 0.000004344 0.000007362 13 6 -0.000022195 0.000024047 0.000009062 14 6 0.000036472 0.000012959 -0.000016912 15 6 -0.000011897 -0.000033796 -0.000000879 16 6 -0.000020524 0.000018457 0.000022925 17 6 0.000027702 0.000011438 -0.000014019 18 6 -0.000014004 -0.000034741 0.000002980 19 1 -0.000004651 0.000001367 0.000006907 20 1 -0.000004000 -0.000000063 0.000001346 21 17 0.000001730 0.000002673 -0.000002546 22 1 0.000001140 0.000003898 0.000001079 23 1 -0.000005358 -0.000001660 -0.000004462 24 6 0.000028209 0.000018356 -0.000009502 25 6 0.000026164 -0.000011020 0.000027230 26 6 -0.000034766 -0.000008976 -0.000004357 27 6 0.000008060 0.000027742 -0.000018423 28 6 0.000021320 -0.000017955 0.000019672 29 6 -0.000036500 -0.000016895 0.000001232 30 1 0.000001936 -0.000000024 -0.000003123 31 1 -0.000000314 -0.000000044 -0.000002923 32 1 -0.000000913 -0.000001882 0.000002865 33 1 0.000003173 0.000000488 0.000001045 34 1 -0.000000368 -0.000001718 -0.000005648 35 8 -0.000001551 -0.000012393 -0.000021092 36 1 0.000004963 -0.000003155 -0.000005671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049916 RMS 0.000017035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030685 RMS 0.000009032 Search for a local minimum. Step number 19 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 DE= -5.76D-07 DEPred=-5.14D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 2.99D-02 DXMaxT set to 1.79D+00 ITU= 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00074 0.00141 0.00421 0.00665 0.01688 Eigenvalues --- 0.01929 0.02114 0.02471 0.02660 0.02754 Eigenvalues --- 0.02812 0.02817 0.02827 0.02828 0.02836 Eigenvalues --- 0.02845 0.02846 0.02850 0.02855 0.02861 Eigenvalues --- 0.02861 0.02862 0.02865 0.02865 0.02867 Eigenvalues --- 0.02869 0.02873 0.02877 0.02879 0.02908 Eigenvalues --- 0.02942 0.07116 0.09177 0.11208 0.14935 Eigenvalues --- 0.15434 0.15786 0.15969 0.15980 0.15999 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16011 Eigenvalues --- 0.16015 0.16027 0.16073 0.16368 0.17814 Eigenvalues --- 0.18797 0.21971 0.21998 0.22006 0.22026 Eigenvalues --- 0.22117 0.23006 0.23219 0.23607 0.24039 Eigenvalues --- 0.24651 0.25037 0.26929 0.27987 0.30593 Eigenvalues --- 0.31431 0.31880 0.32917 0.33240 0.33242 Eigenvalues --- 0.33245 0.33247 0.33252 0.33258 0.33268 Eigenvalues --- 0.33302 0.33403 0.33521 0.33591 0.33732 Eigenvalues --- 0.33974 0.34579 0.43210 0.44864 0.50314 Eigenvalues --- 0.50437 0.50475 0.50636 0.50819 0.51290 Eigenvalues --- 0.54288 0.55516 0.56026 0.56382 0.56419 Eigenvalues --- 0.56563 0.56694 0.56771 0.56799 0.56974 Eigenvalues --- 0.57239 0.60540 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.18236429D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71929 0.63072 -0.33176 -0.19450 0.23039 RFO-DIIS coefs: -0.03259 -0.02154 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00121162 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90512 0.00002 -0.00007 0.00009 0.00002 2.90514 R2 2.91555 -0.00001 -0.00005 0.00006 0.00001 2.91556 R3 2.90655 -0.00002 0.00003 -0.00008 -0.00005 2.90649 R4 2.72673 0.00002 -0.00001 0.00002 0.00001 2.72675 R5 2.63942 -0.00002 -0.00002 -0.00004 -0.00007 2.63935 R6 2.63521 0.00002 0.00005 0.00002 0.00007 2.63528 R7 2.62558 0.00003 0.00003 0.00006 0.00008 2.62567 R8 2.04388 -0.00001 -0.00000 -0.00001 -0.00002 2.04387 R9 2.63016 -0.00003 -0.00000 -0.00006 -0.00007 2.63010 R10 2.04803 -0.00000 -0.00000 -0.00000 -0.00001 2.04803 R11 2.62517 0.00003 0.00002 0.00005 0.00007 2.62525 R12 2.04755 0.00000 -0.00000 0.00000 -0.00000 2.04755 R13 2.63143 -0.00003 -0.00001 -0.00006 -0.00007 2.63136 R14 2.04797 0.00000 -0.00001 0.00000 -0.00000 2.04797 R15 2.04651 0.00000 0.00001 -0.00001 0.00000 2.04651 R16 2.63187 0.00002 0.00006 0.00003 0.00009 2.63196 R17 2.64108 -0.00002 -0.00006 -0.00002 -0.00007 2.64101 R18 2.63167 -0.00002 -0.00005 -0.00004 -0.00008 2.63159 R19 2.04269 0.00000 0.00001 -0.00000 0.00001 2.04270 R20 2.61705 0.00002 0.00007 0.00001 0.00008 2.61713 R21 2.04467 -0.00000 -0.00001 0.00001 -0.00000 2.04466 R22 2.62445 -0.00002 -0.00004 -0.00003 -0.00008 2.62437 R23 3.32217 0.00000 -0.00002 0.00002 0.00000 3.32217 R24 2.62328 0.00002 0.00008 0.00001 0.00008 2.62336 R25 2.04451 -0.00000 -0.00000 0.00000 -0.00000 2.04451 R26 2.04547 0.00001 0.00001 0.00000 0.00001 2.04548 R27 2.63438 -0.00002 -0.00002 -0.00003 -0.00006 2.63432 R28 2.64828 0.00003 0.00001 0.00004 0.00006 2.64834 R29 2.63517 0.00002 0.00003 0.00004 0.00006 2.63523 R30 2.04352 0.00000 -0.00001 0.00001 -0.00000 2.04352 R31 2.62251 -0.00002 -0.00000 -0.00004 -0.00004 2.62246 R32 2.04775 -0.00000 -0.00001 0.00000 -0.00000 2.04774 R33 2.63303 0.00002 0.00003 0.00003 0.00006 2.63309 R34 2.04756 -0.00000 -0.00001 0.00000 -0.00000 2.04755 R35 2.62207 -0.00002 -0.00000 -0.00004 -0.00004 2.62203 R36 2.04786 -0.00000 -0.00000 -0.00000 -0.00000 2.04786 R37 2.04647 -0.00000 -0.00001 0.00001 -0.00000 2.04647 R38 1.82141 0.00000 0.00000 0.00000 0.00001 1.82142 A1 1.89534 -0.00002 0.00007 -0.00007 -0.00000 1.89533 A2 1.96364 -0.00000 -0.00012 -0.00001 -0.00013 1.96351 A3 1.84583 0.00002 0.00008 0.00004 0.00012 1.84595 A4 1.97160 0.00000 -0.00011 0.00002 -0.00009 1.97151 A5 1.91181 0.00000 0.00004 0.00005 0.00008 1.91190 A6 1.87091 -0.00001 0.00006 -0.00002 0.00004 1.87095 A7 2.08207 0.00001 0.00007 -0.00001 0.00006 2.08213 A8 2.12905 -0.00001 -0.00009 0.00001 -0.00008 2.12897 A9 2.07105 0.00000 0.00002 -0.00001 0.00001 2.07106 A10 2.10513 -0.00000 -0.00002 0.00001 -0.00001 2.10512 A11 2.08453 0.00001 0.00001 0.00003 0.00004 2.08457 A12 2.09348 -0.00001 0.00001 -0.00004 -0.00003 2.09345 A13 2.10086 -0.00000 0.00001 -0.00001 -0.00000 2.10085 A14 2.08714 -0.00000 -0.00001 -0.00002 -0.00003 2.08710 A15 2.09519 0.00000 0.00000 0.00003 0.00003 2.09523 A16 2.08385 0.00000 0.00001 -0.00000 0.00000 2.08386 A17 2.09968 0.00001 -0.00001 0.00005 0.00004 2.09972 A18 2.09965 -0.00001 0.00001 -0.00005 -0.00004 2.09961 A19 2.09829 0.00000 -0.00001 0.00001 -0.00000 2.09829 A20 2.09760 -0.00000 0.00001 -0.00005 -0.00004 2.09756 A21 2.08727 0.00000 0.00001 0.00003 0.00004 2.08730 A22 2.10717 0.00000 -0.00000 -0.00000 -0.00000 2.10717 A23 2.09536 -0.00001 -0.00003 -0.00003 -0.00006 2.09531 A24 2.08053 0.00001 0.00003 0.00003 0.00006 2.08059 A25 2.10973 0.00002 -0.00006 0.00009 0.00002 2.10976 A26 2.11390 -0.00003 0.00006 -0.00008 -0.00002 2.11388 A27 2.05952 0.00001 0.00000 -0.00000 -0.00000 2.05952 A28 2.11789 -0.00001 -0.00001 0.00000 -0.00000 2.11788 A29 2.08779 0.00000 0.00008 -0.00005 0.00004 2.08783 A30 2.07730 0.00001 -0.00008 0.00004 -0.00003 2.07727 A31 2.08230 -0.00000 0.00001 -0.00001 0.00000 2.08230 A32 2.10292 0.00000 -0.00000 0.00004 0.00004 2.10296 A33 2.09795 -0.00000 -0.00001 -0.00003 -0.00004 2.09791 A34 2.10639 0.00000 -0.00001 0.00001 0.00001 2.10639 A35 2.09004 -0.00001 -0.00003 -0.00002 -0.00005 2.09000 A36 2.08674 0.00000 0.00003 0.00000 0.00004 2.08678 A37 2.08114 -0.00000 -0.00001 -0.00000 -0.00001 2.08113 A38 2.09738 0.00000 0.00002 0.00002 0.00005 2.09742 A39 2.10465 -0.00000 -0.00002 -0.00002 -0.00003 2.10461 A40 2.11905 -0.00000 0.00001 -0.00000 0.00001 2.11906 A41 2.09602 0.00000 -0.00001 0.00002 0.00001 2.09603 A42 2.06809 0.00000 -0.00000 -0.00002 -0.00002 2.06807 A43 2.15398 -0.00001 0.00000 -0.00000 0.00000 2.15398 A44 2.06092 0.00001 -0.00001 0.00001 0.00000 2.06092 A45 2.06629 -0.00000 0.00003 -0.00001 0.00002 2.06631 A46 2.10699 0.00000 -0.00002 0.00001 -0.00000 2.10698 A47 2.09694 0.00000 0.00003 0.00001 0.00003 2.09697 A48 2.07926 -0.00000 -0.00001 -0.00002 -0.00003 2.07923 A49 2.10056 -0.00000 0.00001 -0.00001 -0.00001 2.10055 A50 2.08544 -0.00000 -0.00001 -0.00002 -0.00003 2.08542 A51 2.09718 0.00000 0.00000 0.00003 0.00003 2.09721 A52 2.08465 0.00000 0.00000 0.00000 0.00000 2.08465 A53 2.09982 0.00000 0.00000 0.00002 0.00002 2.09984 A54 2.09872 -0.00000 -0.00001 -0.00002 -0.00003 2.09869 A55 2.09750 0.00000 -0.00000 0.00001 0.00001 2.09751 A56 2.09643 -0.00000 -0.00001 -0.00002 -0.00003 2.09640 A57 2.08925 0.00000 0.00001 0.00001 0.00002 2.08927 A58 2.11035 -0.00000 -0.00001 -0.00001 -0.00002 2.11033 A59 2.08257 -0.00000 -0.00003 0.00000 -0.00003 2.08255 A60 2.09027 0.00000 0.00004 0.00000 0.00005 2.09031 A61 1.88376 0.00001 0.00009 -0.00006 0.00004 1.88379 D1 -1.45162 -0.00001 -0.00020 -0.00000 -0.00020 -1.45181 D2 1.64090 -0.00001 -0.00023 -0.00007 -0.00030 1.64059 D3 2.63589 0.00000 -0.00002 0.00003 0.00001 2.63591 D4 -0.55478 0.00000 -0.00005 -0.00004 -0.00009 -0.55487 D5 0.59896 -0.00000 -0.00008 0.00004 -0.00004 0.59892 D6 -2.59171 -0.00001 -0.00011 -0.00003 -0.00014 -2.59186 D7 2.19603 0.00001 0.00157 0.00001 0.00159 2.19761 D8 -0.93629 0.00002 0.00152 0.00006 0.00158 -0.93470 D9 -1.89613 -0.00000 0.00139 -0.00004 0.00135 -1.89478 D10 1.25474 0.00000 0.00134 0.00001 0.00135 1.25609 D11 0.18799 -0.00001 0.00142 -0.00002 0.00140 0.18939 D12 -2.94432 -0.00000 0.00137 0.00003 0.00139 -2.94293 D13 2.22988 -0.00002 -0.00141 -0.00006 -0.00146 2.22842 D14 -0.98088 -0.00002 -0.00105 -0.00000 -0.00105 -0.98193 D15 0.07617 0.00001 -0.00132 0.00003 -0.00129 0.07488 D16 -3.13460 0.00001 -0.00096 0.00009 -0.00087 -3.13547 D17 -2.03140 0.00000 -0.00134 -0.00002 -0.00136 -2.03276 D18 1.04102 0.00001 -0.00098 0.00003 -0.00095 1.04008 D19 2.67965 0.00001 0.00083 0.00001 0.00084 2.68049 D20 -1.56406 -0.00000 0.00097 -0.00003 0.00095 -1.56311 D21 0.58098 0.00000 0.00090 0.00001 0.00091 0.58188 D22 3.09644 -0.00000 -0.00000 0.00001 0.00001 3.09645 D23 -0.05556 0.00000 -0.00003 0.00007 0.00004 -0.05551 D24 0.00229 0.00000 0.00004 0.00007 0.00011 0.00240 D25 3.13348 0.00000 0.00001 0.00014 0.00015 3.13363 D26 -3.09021 -0.00000 -0.00001 -0.00000 -0.00001 -3.09022 D27 0.06806 -0.00000 0.00002 -0.00004 -0.00003 0.06803 D28 0.00260 -0.00000 -0.00004 -0.00007 -0.00011 0.00249 D29 -3.12231 -0.00001 -0.00002 -0.00011 -0.00013 -3.12245 D30 -0.00578 -0.00000 -0.00003 -0.00000 -0.00003 -0.00581 D31 3.13577 -0.00000 -0.00003 0.00000 -0.00003 3.13574 D32 -3.13691 -0.00000 -0.00000 -0.00007 -0.00007 -3.13698 D33 0.00464 -0.00000 -0.00001 -0.00006 -0.00007 0.00457 D34 0.00431 -0.00000 0.00002 -0.00007 -0.00005 0.00426 D35 -3.14139 -0.00000 0.00005 -0.00007 -0.00002 -3.14140 D36 -3.13724 -0.00000 0.00003 -0.00008 -0.00005 -3.13729 D37 0.00025 -0.00000 0.00005 -0.00007 -0.00002 0.00023 D38 0.00057 0.00000 -0.00003 0.00008 0.00005 0.00062 D39 3.13389 0.00000 -0.00001 0.00005 0.00004 3.13394 D40 -3.13692 0.00000 -0.00005 0.00007 0.00002 -3.13691 D41 -0.00360 0.00000 -0.00003 0.00004 0.00001 -0.00359 D42 -0.00405 0.00000 0.00004 -0.00000 0.00003 -0.00402 D43 3.12101 0.00000 0.00001 0.00004 0.00005 3.12106 D44 -3.13742 0.00000 0.00001 0.00002 0.00004 -3.13739 D45 -0.01237 0.00000 -0.00001 0.00007 0.00006 -0.01231 D46 3.13867 0.00000 -0.00017 0.00010 -0.00006 3.13861 D47 -0.02498 0.00001 -0.00020 0.00013 -0.00007 -0.02505 D48 -0.01191 -0.00000 -0.00012 0.00006 -0.00006 -0.01198 D49 3.10761 0.00000 -0.00015 0.00009 -0.00006 3.10755 D50 -3.13606 -0.00000 0.00013 -0.00007 0.00006 -3.13601 D51 0.01390 -0.00000 0.00015 -0.00003 0.00013 0.01403 D52 0.01455 0.00000 0.00008 -0.00002 0.00006 0.01460 D53 -3.11867 0.00000 0.00010 0.00002 0.00012 -3.11855 D54 0.00163 0.00000 0.00007 -0.00006 0.00001 0.00164 D55 3.13780 0.00000 0.00007 -0.00005 0.00002 3.13782 D56 -3.11803 -0.00000 0.00009 -0.00009 0.00001 -3.11802 D57 0.01814 -0.00000 0.00010 -0.00008 0.00002 0.01816 D58 0.00651 0.00000 0.00003 0.00002 0.00005 0.00657 D59 -3.14134 0.00000 0.00001 0.00004 0.00005 -3.14129 D60 -3.12967 0.00000 0.00002 0.00002 0.00004 -3.12963 D61 0.00566 0.00000 0.00000 0.00003 0.00004 0.00570 D62 -0.00396 -0.00000 -0.00007 0.00001 -0.00006 -0.00402 D63 3.12999 -0.00000 -0.00007 0.00001 -0.00006 3.12993 D64 -3.13930 -0.00000 -0.00005 -0.00001 -0.00006 -3.13936 D65 -0.00535 -0.00000 -0.00005 -0.00001 -0.00006 -0.00541 D66 -0.00681 0.00000 0.00001 -0.00001 0.00000 -0.00681 D67 3.12654 -0.00000 -0.00001 -0.00005 -0.00006 3.12647 D68 -3.14074 -0.00000 0.00001 -0.00001 0.00000 -3.14073 D69 -0.00739 -0.00000 -0.00001 -0.00005 -0.00006 -0.00745 D70 3.08187 0.00000 0.00020 0.00017 0.00038 3.08225 D71 -0.05764 0.00000 0.00021 0.00025 0.00045 -0.05718 D72 0.00965 0.00000 -0.00015 0.00012 -0.00004 0.00962 D73 -3.12986 0.00000 -0.00015 0.00019 0.00004 -3.12982 D74 -3.08369 -0.00000 -0.00021 -0.00014 -0.00035 -3.08404 D75 0.05825 -0.00000 -0.00020 -0.00016 -0.00036 0.05790 D76 -0.00772 -0.00000 0.00013 -0.00009 0.00004 -0.00768 D77 3.13422 -0.00000 0.00014 -0.00011 0.00004 3.13426 D78 -0.00435 -0.00000 0.00007 -0.00006 0.00002 -0.00433 D79 3.14029 -0.00000 0.00009 -0.00006 0.00003 3.14032 D80 3.13518 -0.00000 0.00007 -0.00013 -0.00006 3.13513 D81 -0.00337 -0.00000 0.00009 -0.00013 -0.00004 -0.00341 D82 -0.00312 -0.00000 0.00004 -0.00004 -0.00001 -0.00313 D83 3.14091 -0.00000 0.00008 -0.00005 0.00003 3.14094 D84 3.13541 -0.00000 0.00002 -0.00004 -0.00002 3.13539 D85 -0.00375 -0.00000 0.00006 -0.00005 0.00002 -0.00373 D86 0.00505 0.00000 -0.00006 0.00007 0.00001 0.00506 D87 -3.13910 0.00000 -0.00011 0.00008 -0.00002 -3.13913 D88 -3.13898 0.00000 -0.00010 0.00008 -0.00002 -3.13900 D89 0.00006 0.00000 -0.00015 0.00009 -0.00006 -0.00000 D90 0.00043 -0.00000 -0.00003 -0.00001 -0.00003 0.00040 D91 -3.14151 0.00000 -0.00004 0.00001 -0.00003 -3.14154 D92 -3.13861 -0.00000 0.00002 -0.00002 0.00000 -3.13861 D93 0.00263 0.00000 0.00001 -0.00000 0.00001 0.00264 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.004207 0.001800 NO RMS Displacement 0.001212 0.001200 NO Predicted change in Energy=-5.594717D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026270 0.083958 -0.186853 2 6 0 0.034939 -0.032852 1.344813 3 6 0 1.031022 -0.816878 1.931200 4 6 0 1.144800 -0.898963 3.313542 5 6 0 0.269861 -0.193811 4.134708 6 6 0 -0.722770 0.589870 3.559849 7 6 0 -0.840248 0.667397 2.174523 8 1 0 -1.631973 1.267976 1.744066 9 1 0 -1.415367 1.138655 4.187249 10 1 0 0.359656 -0.258453 5.212563 11 1 0 1.920544 -1.516696 3.750787 12 1 0 1.711931 -1.371138 1.299574 13 6 0 0.970260 1.172191 -0.637470 14 6 0 1.945284 0.897035 -1.593206 15 6 0 2.847343 1.872849 -2.009561 16 6 0 2.774283 3.142142 -1.460400 17 6 0 1.819353 3.444289 -0.498391 18 6 0 0.929972 2.458589 -0.092737 19 1 0 0.199886 2.703219 0.668030 20 1 0 1.776675 4.435595 -0.067093 21 17 0 3.906997 4.383016 -1.977909 22 1 0 3.601577 1.642962 -2.750495 23 1 0 2.020503 -0.098063 -2.008628 24 6 0 -1.454778 0.328222 -0.701921 25 6 0 -1.792425 1.370965 -1.563305 26 6 0 -3.092327 1.499011 -2.051675 27 6 0 -4.070732 0.583799 -1.689798 28 6 0 -3.742895 -0.467765 -0.836445 29 6 0 -2.449894 -0.593319 -0.349014 30 1 0 -2.202422 -1.413223 0.313774 31 1 0 -4.497810 -1.189999 -0.548620 32 1 0 -5.080683 0.684268 -2.069164 33 1 0 -3.333042 2.317959 -2.719216 34 1 0 -1.044117 2.091844 -1.862904 35 8 0 0.397031 -1.198459 -0.695060 36 1 0 -0.004655 -1.321186 -1.562586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537333 0.000000 3 C 2.532887 1.396685 0.000000 4 C 3.819725 2.420296 1.389443 0.000000 5 C 4.340592 2.804391 2.413095 1.391787 0.000000 6 C 3.844324 2.422455 2.776189 2.401064 1.389221 7 C 2.564967 1.394532 2.400818 2.773312 2.411710 8 H 2.776441 2.151778 3.387208 3.856079 3.386586 9 H 4.709006 3.399302 3.859882 3.386695 2.149005 10 H 5.424009 3.887908 3.395573 2.152437 1.083519 11 H 4.675167 3.397942 2.142870 1.083770 2.149924 12 H 2.710740 2.146011 1.081569 2.144913 3.391703 13 C 1.542848 2.501280 3.249331 4.464375 5.013004 14 C 2.554593 3.625750 4.024277 5.286072 6.066793 15 C 3.844482 4.774216 5.105217 6.238350 6.976140 16 C 4.337915 5.045177 5.496885 6.463456 6.978964 17 C 3.846454 4.321116 4.968091 5.818049 6.091166 18 C 2.561665 3.012460 3.851651 4.787698 5.034110 19 H 2.764507 2.823354 3.831119 4.568076 4.518356 20 H 4.711868 4.999414 5.669008 6.347084 6.430942 21 Cl 6.095930 6.747829 7.112753 7.970476 8.458143 22 H 4.707869 5.683380 5.880207 7.019237 7.866390 23 H 2.746138 3.897728 4.125289 5.452870 6.388622 24 C 1.538050 2.557098 3.797866 4.938393 5.161384 25 C 2.582695 3.710406 4.997007 6.128907 6.258507 26 C 3.857544 4.864414 6.182931 7.244934 7.241636 27 C 4.343543 5.142534 6.411039 7.377924 7.305498 28 C 3.813092 4.383955 5.529197 6.426343 6.394500 29 C 2.521697 3.059014 4.167269 5.140969 5.259320 30 H 2.688460 2.823872 3.664268 4.524043 4.711549 31 H 4.663530 5.046770 6.070973 6.843978 6.756970 32 H 5.426837 6.191857 7.457164 8.380739 8.239380 33 H 4.726348 5.778056 7.106239 8.172749 8.140404 34 H 2.806558 3.996016 5.211726 6.366465 6.551497 35 O 1.442932 2.377148 2.728514 4.088734 4.934790 36 H 1.966606 3.180305 3.678790 5.027538 5.814249 6 7 8 9 10 6 C 0.000000 7 C 1.392457 0.000000 8 H 2.140922 1.082967 0.000000 9 H 1.083737 2.145672 2.456173 0.000000 10 H 2.150061 3.395092 4.281010 2.480703 0.000000 11 H 3.385437 3.857051 4.939808 4.285988 2.481197 12 H 3.857741 3.381535 4.283012 4.941429 4.286980 13 C 4.563215 3.382317 3.528811 5.382402 6.053302 14 C 5.810923 4.691237 4.906296 6.690740 7.082927 15 C 6.738699 5.705962 5.875360 7.557128 7.930328 16 C 6.629206 5.692263 5.761613 7.311844 7.869110 17 C 5.574891 4.682850 4.655814 6.142848 6.961035 18 C 4.423240 3.388586 3.369713 5.055801 5.987803 19 H 3.698669 2.737877 2.563880 4.176338 5.426768 20 H 5.847352 5.106118 4.993294 6.257665 7.205331 21 Cl 8.154106 7.320167 7.364560 8.767132 9.264434 22 H 7.722009 6.703532 6.908816 8.576500 8.805437 23 H 6.245536 5.125288 5.411963 7.191909 7.411460 24 C 4.332087 2.960848 2.626288 4.956040 6.214296 25 C 5.291595 3.920844 3.312862 5.767583 7.293754 26 C 6.158777 4.860473 4.073532 6.470411 8.232498 27 C 6.226370 5.037460 4.266974 6.472905 8.245018 28 C 5.437568 4.333576 3.758700 5.765021 7.311993 29 C 4.434197 3.247862 2.917944 4.964641 6.239940 30 H 4.091303 3.105944 3.091922 4.704822 5.647644 31 H 5.856482 4.923738 4.417134 6.111672 7.593023 32 H 7.119417 5.999205 5.174460 7.265240 9.138357 33 H 7.016158 5.734725 4.890500 7.264124 9.120693 34 H 5.636084 4.286191 3.746273 6.136020 7.586614 35 O 4.749349 3.639613 4.018643 5.708224 5.982058 36 H 5.514269 4.314935 4.503984 6.411047 6.867661 11 12 13 14 15 11 H 0.000000 12 H 2.464376 0.000000 13 C 5.233542 3.281881 0.000000 14 C 5.863870 3.683373 1.392772 0.000000 15 C 6.747561 4.771057 2.428372 1.392579 0.000000 16 C 7.042025 5.395901 2.795070 2.396953 1.384926 17 C 6.532774 5.141261 2.429554 2.775425 2.410357 18 C 5.617545 4.149314 1.397561 2.391802 2.773737 19 H 5.501976 4.391528 2.154496 3.379631 3.855910 20 H 7.072954 5.965746 3.409610 3.857313 3.389274 21 Cl 8.459938 6.976425 4.553086 4.018505 2.724850 22 H 7.421320 5.390605 3.407393 2.153842 1.081990 23 H 5.932400 3.558109 2.143975 1.080949 2.137325 24 C 5.884142 4.113618 2.568511 3.560668 4.754371 25 C 7.096782 5.291099 2.920465 3.767755 4.688121 26 C 8.239656 6.522999 4.314093 5.094123 5.951571 27 C 8.361067 6.796861 5.183166 6.024940 7.044407 28 C 7.363253 5.927376 4.994285 5.898368 7.091256 29 C 6.063145 4.543527 3.859753 4.804868 6.074547 30 H 5.368670 4.036798 4.201803 5.116378 6.457266 31 H 7.732199 6.481475 5.957150 6.852761 8.091147 32 H 9.366603 7.855743 6.237125 7.045283 8.016849 33 H 9.174186 7.430469 4.915776 5.581008 6.236897 34 H 7.302349 5.439606 2.530842 3.230607 3.900375 35 O 4.710405 2.395275 2.439650 2.755875 4.143051 36 H 5.654781 3.337832 2.832531 2.953592 4.305292 16 17 18 19 20 16 C 0.000000 17 C 1.388757 0.000000 18 C 2.395669 1.388222 0.000000 19 H 3.369034 2.128943 1.082422 0.000000 20 H 2.146986 1.081909 2.150841 2.455157 0.000000 21 Cl 1.758017 2.725516 4.014968 4.854419 2.862211 22 H 2.143899 3.390144 3.855697 4.937810 4.281322 23 H 3.371597 3.856104 3.375850 4.280926 4.937921 24 C 5.135990 4.524515 3.255242 3.202388 5.264581 25 C 4.899233 4.298565 3.279778 3.274609 4.936506 26 C 6.120996 5.506487 4.575709 4.436843 6.022397 27 C 7.311086 6.655446 5.574270 5.318785 7.187606 28 C 7.476253 6.808602 5.563482 5.278646 7.422971 29 C 6.517735 5.878016 4.561065 4.350043 6.575207 30 H 6.976148 6.358437 4.996807 4.779297 7.084275 31 H 8.513643 7.834903 6.555978 6.221393 8.440873 32 H 8.253013 7.595758 6.571335 6.281146 8.068711 33 H 6.289937 5.722575 5.009137 4.909525 6.134113 34 H 3.980617 3.448255 2.676755 2.885646 4.083500 35 O 5.007783 4.859711 3.744438 4.137629 5.834409 36 H 5.258730 5.212416 4.161813 4.605793 6.208879 21 22 23 24 25 21 Cl 0.000000 22 H 2.863227 0.000000 23 H 4.862085 2.466035 0.000000 24 C 6.842377 5.611767 3.737215 0.000000 25 C 6.459702 5.529798 4.110325 1.394024 0.000000 26 C 7.570565 6.731822 5.356633 2.423664 1.394505 27 C 8.840883 7.817368 6.137567 2.807924 2.413776 28 C 9.129833 7.877819 5.893000 2.426349 2.777335 29 C 8.235731 6.883921 4.794168 1.401441 2.401079 30 H 8.727726 7.239919 4.995627 2.150172 3.382784 31 H 10.185388 8.858555 6.768482 3.404194 3.860988 32 H 9.719437 8.761561 7.144406 3.891440 3.397070 33 H 7.565193 6.967463 5.916294 3.399472 2.146258 34 H 5.456759 4.750977 3.769458 2.151020 1.081384 35 O 6.717025 4.750537 2.360507 2.400000 3.485615 36 H 6.929029 4.816868 2.407540 2.358845 3.231687 26 27 28 29 30 26 C 0.000000 27 C 1.387749 0.000000 28 C 2.401715 1.393369 0.000000 29 C 2.773016 2.410482 1.387517 0.000000 30 H 3.855955 3.390130 2.142417 1.082946 0.000000 31 H 3.386050 2.151986 1.083680 2.142389 2.462185 32 H 2.148877 1.083519 2.153243 3.392963 4.285119 33 H 1.083619 2.147370 3.387192 3.856598 4.939539 34 H 2.140619 3.385937 3.858578 3.387945 4.285451 35 O 4.614365 4.911910 4.206292 2.931028 2.796610 36 H 4.210277 4.492008 3.902569 2.825197 2.891258 31 32 33 34 35 31 H 0.000000 32 H 2.482876 0.000000 33 H 4.286484 2.479065 0.000000 34 H 4.942250 4.279916 2.454298 0.000000 35 O 4.897039 5.952997 5.511429 3.777150 0.000000 36 H 4.608012 5.481289 5.065504 3.580425 0.963855 36 36 H 0.000000 Stoichiometry C19H15ClO Framework group C1[X(C19H15ClO)] Deg. of freedom 102 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 0.708544 0.003714 0.733994 2 6 0 1.280509 -1.315399 0.189762 3 6 0 1.168535 -2.477045 0.957077 4 6 0 1.627774 -3.694290 0.469259 5 6 0 2.200792 -3.774018 -0.796586 6 6 0 2.314519 -2.623791 -1.567287 7 6 0 1.859486 -1.402973 -1.075874 8 1 0 1.973723 -0.513323 -1.682744 9 1 0 2.765066 -2.669992 -2.551847 10 1 0 2.558407 -4.723836 -1.176020 11 1 0 1.537435 -4.584277 1.081075 12 1 0 0.728279 -2.422170 1.943462 13 6 0 -0.801747 0.050822 0.422253 14 6 0 -1.733943 0.269455 1.433699 15 6 0 -3.099064 0.317334 1.162725 16 6 0 -3.538385 0.142009 -0.138920 17 6 0 -2.633840 -0.087404 -1.167421 18 6 0 -1.276769 -0.135054 -0.878893 19 1 0 -0.583500 -0.328744 -1.687286 20 1 0 -2.986937 -0.233968 -2.179531 21 17 0 -5.259135 0.200679 -0.494168 22 1 0 -3.811449 0.484586 1.959742 23 1 0 -1.397610 0.384890 2.454486 24 6 0 1.467810 1.234743 0.210852 25 6 0 0.841542 2.321993 -0.396585 26 6 0 1.576799 3.440678 -0.787207 27 6 0 2.946774 3.489801 -0.571334 28 6 0 3.582363 2.412737 0.043024 29 6 0 2.850618 1.298967 0.429378 30 1 0 3.351407 0.465634 0.906389 31 1 0 4.651301 2.440503 0.218983 32 1 0 3.517514 4.359085 -0.875660 33 1 0 1.069707 4.274161 -1.258794 34 1 0 -0.225927 2.307206 -0.568869 35 8 0 0.905279 -0.043523 2.162670 36 1 0 0.961743 0.863217 2.484618 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3633135 0.2082663 0.1554078 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 707 symmetry adapted cartesian basis functions of A symmetry. There are 665 symmetry adapted basis functions of A symmetry. 665 basis functions, 1019 primitive gaussians, 707 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1668.4157235438 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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. One-electron integrals computed using PRISM. NBasis= 665 RedAO= T EigKep= 1.05D-06 NBF= 665 NBsUse= 660 1.00D-06 EigRej= 8.51D-07 NBFU= 660 Initial guess from the checkpoint file: "/scratch/webmo-13362/672912/Gau-10999.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000107 -0.000005 -0.000062 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1268.72726581 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0036 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 -0.000011905 0.000001604 -0.000005274 2 6 0.000013773 -0.000006612 0.000009452 3 6 -0.000011123 0.000005809 -0.000017369 4 6 -0.000007205 0.000004442 0.000018247 5 6 0.000018870 -0.000012393 -0.000004460 6 6 -0.000009280 0.000005869 -0.000016809 7 6 -0.000003453 -0.000001724 0.000013655 8 1 -0.000000469 0.000000248 -0.000001122 9 1 0.000000978 -0.000001155 0.000001705 10 1 -0.000002775 -0.000000343 0.000000322 11 1 0.000002055 -0.000000135 -0.000002061 12 1 0.000002786 -0.000000313 0.000000035 13 6 0.000005665 -0.000002825 -0.000001194 14 6 0.000003727 0.000005437 0.000003232 15 6 -0.000003916 -0.000002178 -0.000000181 16 6 -0.000005773 -0.000001298 0.000003268 17 6 0.000002433 -0.000000992 -0.000001766 18 6 -0.000000960 0.000000329 0.000001101 19 1 0.000000647 0.000001304 -0.000001540 20 1 -0.000001971 0.000001154 -0.000000058 21 17 0.000001452 0.000003084 0.000000130 22 1 0.000000773 0.000001661 0.000000955 23 1 -0.000003340 -0.000002234 -0.000003084 24 6 0.000009114 0.000013990 -0.000003871 25 6 0.000001662 -0.000005121 0.000007298 26 6 -0.000012086 -0.000005516 -0.000001059 27 6 0.000005524 0.000007921 -0.000008197 28 6 0.000009368 -0.000004914 0.000008650 29 6 -0.000014466 -0.000004030 -0.000001039 30 1 0.000000660 -0.000000716 -0.000000533 31 1 -0.000000131 -0.000001999 -0.000002579 32 1 -0.000001540 0.000000003 0.000002939 33 1 0.000000548 0.000000280 0.000000512 34 1 -0.000000259 -0.000001234 -0.000001234 35 8 0.000010898 0.000002474 0.000001128 36 1 -0.000000280 0.000000125 0.000000801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018870 RMS 0.000006108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012146 RMS 0.000002961 Search for a local minimum. Step number 20 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 DE= -7.18D-08 DEPred=-5.59D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 4.95D-03 DXMaxT set to 1.79D+00 ITU= 0 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00073 0.00155 0.00464 0.00672 0.01706 Eigenvalues --- 0.01977 0.02098 0.02479 0.02648 0.02746 Eigenvalues --- 0.02813 0.02817 0.02825 0.02828 0.02837 Eigenvalues --- 0.02845 0.02847 0.02850 0.02855 0.02861 Eigenvalues --- 0.02861 0.02862 0.02864 0.02865 0.02867 Eigenvalues --- 0.02870 0.02873 0.02876 0.02879 0.02913 Eigenvalues --- 0.02931 0.07811 0.09419 0.11189 0.13783 Eigenvalues --- 0.15603 0.15808 0.15972 0.15978 0.15997 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16011 Eigenvalues --- 0.16017 0.16056 0.16069 0.16389 0.18618 Eigenvalues --- 0.19697 0.21937 0.21998 0.22003 0.22023 Eigenvalues --- 0.22115 0.22989 0.23264 0.23665 0.24162 Eigenvalues --- 0.24249 0.25737 0.27659 0.27745 0.30429 Eigenvalues --- 0.31456 0.31537 0.32873 0.33240 0.33242 Eigenvalues --- 0.33245 0.33246 0.33252 0.33258 0.33268 Eigenvalues --- 0.33305 0.33404 0.33515 0.33559 0.33597 Eigenvalues --- 0.33843 0.34380 0.40527 0.44531 0.50310 Eigenvalues --- 0.50421 0.50497 0.50640 0.50791 0.51286 Eigenvalues --- 0.54235 0.55597 0.56046 0.56385 0.56418 Eigenvalues --- 0.56566 0.56703 0.56770 0.56773 0.56970 Eigenvalues --- 0.57223 0.60548 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-5.98280383D-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. RFO-DIIS uses 5 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78715 0.20900 0.00713 -0.05580 0.05251 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017324 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90514 0.00000 -0.00001 0.00002 0.00002 2.90516 R2 2.91556 -0.00000 0.00000 -0.00001 -0.00001 2.91556 R3 2.90649 0.00000 0.00002 -0.00002 -0.00000 2.90649 R4 2.72675 0.00000 -0.00000 0.00001 0.00001 2.72675 R5 2.63935 -0.00001 0.00001 -0.00004 -0.00003 2.63932 R6 2.63528 0.00000 -0.00001 0.00003 0.00002 2.63530 R7 2.62567 0.00001 -0.00002 0.00004 0.00003 2.62570 R8 2.04387 0.00000 0.00000 -0.00000 0.00000 2.04387 R9 2.63010 -0.00001 0.00001 -0.00004 -0.00003 2.63006 R10 2.04803 0.00000 0.00000 -0.00000 0.00000 2.04803 R11 2.62525 0.00001 -0.00001 0.00004 0.00003 2.62528 R12 2.04755 0.00000 0.00000 0.00000 0.00000 2.04756 R13 2.63136 -0.00001 0.00001 -0.00004 -0.00003 2.63133 R14 2.04797 0.00000 -0.00000 0.00000 0.00000 2.04797 R15 2.04651 0.00000 -0.00000 0.00001 0.00000 2.04652 R16 2.63196 -0.00000 -0.00001 0.00002 0.00001 2.63196 R17 2.64101 -0.00000 0.00001 -0.00002 -0.00001 2.64099 R18 2.63159 -0.00000 0.00001 -0.00003 -0.00002 2.63157 R19 2.04270 0.00000 0.00000 0.00001 0.00001 2.04271 R20 2.61713 -0.00000 -0.00001 0.00002 0.00001 2.61714 R21 2.04466 0.00000 0.00000 0.00000 0.00000 2.04466 R22 2.62437 -0.00000 0.00001 -0.00003 -0.00002 2.62435 R23 3.32217 0.00000 -0.00000 0.00001 0.00001 3.32218 R24 2.62336 -0.00000 -0.00001 0.00002 0.00001 2.62337 R25 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R26 2.04548 -0.00000 -0.00000 0.00000 -0.00000 2.04548 R27 2.63432 -0.00000 0.00001 -0.00003 -0.00002 2.63430 R28 2.64834 0.00001 -0.00001 0.00004 0.00003 2.64837 R29 2.63523 0.00001 -0.00001 0.00003 0.00002 2.63525 R30 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R31 2.62246 -0.00001 0.00001 -0.00003 -0.00002 2.62244 R32 2.04774 0.00000 0.00000 -0.00000 0.00000 2.04774 R33 2.63309 0.00001 -0.00001 0.00003 0.00002 2.63310 R34 2.04755 0.00000 0.00000 0.00000 0.00000 2.04756 R35 2.62203 -0.00001 0.00001 -0.00003 -0.00002 2.62201 R36 2.04786 0.00000 0.00000 0.00000 0.00000 2.04786 R37 2.04647 0.00000 -0.00000 0.00000 0.00000 2.04647 R38 1.82142 -0.00000 -0.00000 0.00000 -0.00000 1.82142 A1 1.89533 0.00000 0.00004 -0.00002 0.00002 1.89535 A2 1.96351 -0.00000 0.00002 -0.00003 -0.00001 1.96350 A3 1.84595 -0.00000 -0.00005 0.00004 -0.00000 1.84595 A4 1.97151 0.00000 -0.00001 0.00002 0.00002 1.97153 A5 1.91190 -0.00001 -0.00003 -0.00004 -0.00007 1.91182 A6 1.87095 0.00001 0.00002 0.00002 0.00005 1.87100 A7 2.08213 -0.00000 -0.00003 0.00001 -0.00001 2.08212 A8 2.12897 0.00000 0.00003 -0.00002 0.00001 2.12898 A9 2.07106 0.00000 -0.00000 0.00001 0.00001 2.07107 A10 2.10512 -0.00000 0.00000 -0.00000 0.00000 2.10512 A11 2.08457 0.00000 -0.00001 0.00003 0.00002 2.08459 A12 2.09345 -0.00000 0.00001 -0.00002 -0.00002 2.09343 A13 2.10085 -0.00000 -0.00000 -0.00000 -0.00001 2.10085 A14 2.08710 -0.00000 0.00001 -0.00002 -0.00001 2.08709 A15 2.09523 0.00000 -0.00000 0.00003 0.00002 2.09525 A16 2.08386 0.00000 0.00000 0.00000 0.00000 2.08386 A17 2.09972 0.00000 -0.00001 0.00003 0.00002 2.09974 A18 2.09961 -0.00000 0.00001 -0.00003 -0.00003 2.09958 A19 2.09829 0.00000 0.00000 -0.00000 0.00000 2.09829 A20 2.09756 -0.00000 0.00001 -0.00003 -0.00002 2.09754 A21 2.08730 0.00000 -0.00001 0.00003 0.00002 2.08732 A22 2.10717 -0.00000 -0.00000 -0.00000 -0.00001 2.10716 A23 2.09531 -0.00000 0.00001 -0.00002 -0.00001 2.09530 A24 2.08059 0.00000 -0.00001 0.00002 0.00002 2.08061 A25 2.10976 -0.00001 -0.00002 -0.00001 -0.00002 2.10973 A26 2.11388 0.00001 0.00002 -0.00000 0.00002 2.11389 A27 2.05952 0.00000 -0.00000 0.00001 0.00001 2.05952 A28 2.11788 0.00000 0.00000 -0.00001 -0.00000 2.11788 A29 2.08783 -0.00000 0.00000 -0.00002 -0.00002 2.08781 A30 2.07727 0.00000 -0.00000 0.00003 0.00002 2.07729 A31 2.08230 -0.00000 -0.00000 -0.00000 -0.00000 2.08230 A32 2.10296 0.00000 -0.00000 0.00002 0.00001 2.10297 A33 2.09791 -0.00000 0.00001 -0.00002 -0.00001 2.09790 A34 2.10639 0.00000 -0.00000 0.00001 0.00001 2.10640 A35 2.09000 -0.00000 0.00001 -0.00001 -0.00001 2.08999 A36 2.08678 -0.00000 -0.00000 0.00001 0.00000 2.08678 A37 2.08113 -0.00000 0.00000 -0.00000 -0.00000 2.08112 A38 2.09742 0.00000 -0.00001 0.00002 0.00001 2.09743 A39 2.10461 -0.00000 0.00000 -0.00001 -0.00001 2.10460 A40 2.11906 -0.00000 -0.00000 -0.00001 -0.00001 2.11905 A41 2.09603 0.00000 -0.00000 0.00002 0.00002 2.09605 A42 2.06807 -0.00000 0.00000 -0.00001 -0.00001 2.06806 A43 2.15398 0.00001 -0.00001 0.00003 0.00003 2.15401 A44 2.06092 -0.00000 0.00001 -0.00003 -0.00002 2.06090 A45 2.06631 -0.00000 -0.00001 -0.00001 -0.00001 2.06630 A46 2.10698 0.00000 0.00000 0.00001 0.00001 2.10699 A47 2.09697 -0.00000 -0.00001 0.00001 0.00000 2.09697 A48 2.07923 -0.00000 0.00001 -0.00002 -0.00001 2.07922 A49 2.10055 -0.00000 0.00000 -0.00000 -0.00000 2.10055 A50 2.08542 -0.00000 0.00000 -0.00002 -0.00001 2.08540 A51 2.09721 0.00000 -0.00001 0.00002 0.00001 2.09723 A52 2.08465 -0.00000 -0.00000 0.00000 -0.00000 2.08465 A53 2.09984 0.00000 -0.00000 0.00002 0.00001 2.09985 A54 2.09869 -0.00000 0.00000 -0.00002 -0.00001 2.09868 A55 2.09751 0.00000 -0.00000 0.00000 0.00000 2.09751 A56 2.09640 -0.00000 0.00000 -0.00002 -0.00001 2.09639 A57 2.08927 0.00000 -0.00000 0.00001 0.00001 2.08928 A58 2.11033 0.00000 0.00000 -0.00000 0.00000 2.11033 A59 2.08255 -0.00000 0.00000 -0.00001 -0.00000 2.08254 A60 2.09031 -0.00000 -0.00001 0.00001 0.00000 2.09032 A61 1.88379 -0.00000 -0.00000 0.00002 0.00001 1.88381 D1 -1.45181 0.00000 0.00013 0.00001 0.00013 -1.45168 D2 1.64059 0.00001 0.00018 0.00003 0.00021 1.64080 D3 2.63591 -0.00000 0.00009 0.00001 0.00010 2.63601 D4 -0.55487 0.00000 0.00015 0.00003 0.00018 -0.55469 D5 0.59892 -0.00000 0.00008 -0.00003 0.00005 0.59898 D6 -2.59186 -0.00000 0.00014 -0.00001 0.00013 -2.59172 D7 2.19761 -0.00000 0.00012 -0.00004 0.00008 2.19769 D8 -0.93470 -0.00000 0.00007 -0.00000 0.00007 -0.93464 D9 -1.89478 -0.00000 0.00017 -0.00008 0.00009 -1.89468 D10 1.25609 -0.00000 0.00012 -0.00004 0.00008 1.25617 D11 0.18939 0.00000 0.00017 -0.00006 0.00011 0.18950 D12 -2.94293 0.00000 0.00012 -0.00002 0.00010 -2.94283 D13 2.22842 0.00000 -0.00007 -0.00008 -0.00015 2.22827 D14 -0.98193 0.00000 -0.00007 -0.00003 -0.00011 -0.98203 D15 0.07488 -0.00000 -0.00013 -0.00005 -0.00019 0.07469 D16 -3.13547 -0.00000 -0.00014 -0.00000 -0.00014 -3.13561 D17 -2.03276 0.00000 -0.00010 -0.00003 -0.00014 -2.03289 D18 1.04008 0.00000 -0.00011 0.00002 -0.00009 1.03999 D19 2.68049 -0.00000 -0.00027 -0.00003 -0.00030 2.68020 D20 -1.56311 -0.00000 -0.00026 -0.00005 -0.00031 -1.56342 D21 0.58188 0.00000 -0.00027 -0.00003 -0.00030 0.58158 D22 3.09645 0.00000 0.00003 0.00004 0.00007 3.09652 D23 -0.05551 0.00000 0.00002 0.00006 0.00009 -0.05543 D24 0.00240 -0.00000 -0.00002 0.00002 -0.00000 0.00240 D25 3.13363 -0.00000 -0.00003 0.00004 0.00001 3.13364 D26 -3.09022 -0.00000 -0.00003 -0.00005 -0.00007 -3.09029 D27 0.06803 -0.00000 -0.00004 -0.00005 -0.00008 0.06795 D28 0.00249 0.00000 0.00002 -0.00002 0.00000 0.00249 D29 -3.12245 0.00000 0.00001 -0.00002 -0.00001 -3.12245 D30 -0.00581 0.00000 0.00001 0.00000 0.00001 -0.00580 D31 3.13574 0.00000 0.00001 0.00000 0.00001 3.13575 D32 -3.13698 -0.00000 0.00001 -0.00002 -0.00001 -3.13699 D33 0.00457 0.00000 0.00001 -0.00002 -0.00001 0.00457 D34 0.00426 -0.00000 0.00001 -0.00002 -0.00001 0.00425 D35 -3.14140 -0.00000 0.00000 -0.00003 -0.00003 -3.14143 D36 -3.13729 -0.00000 0.00001 -0.00002 -0.00001 -3.13731 D37 0.00023 -0.00000 0.00000 -0.00003 -0.00003 0.00020 D38 0.00062 -0.00000 -0.00001 0.00001 0.00001 0.00062 D39 3.13394 -0.00000 -0.00001 0.00001 0.00000 3.13394 D40 -3.13691 0.00000 -0.00000 0.00003 0.00002 -3.13688 D41 -0.00359 0.00000 0.00000 0.00002 0.00002 -0.00356 D42 -0.00402 -0.00000 -0.00001 0.00001 -0.00000 -0.00402 D43 3.12106 -0.00000 0.00000 0.00001 0.00001 3.12107 D44 -3.13739 -0.00000 -0.00001 0.00001 0.00000 -3.13739 D45 -0.01231 -0.00000 -0.00000 0.00001 0.00001 -0.01230 D46 3.13861 0.00000 -0.00003 0.00003 0.00000 3.13861 D47 -0.02505 0.00000 -0.00002 0.00005 0.00003 -0.02502 D48 -0.01198 0.00000 0.00002 -0.00001 0.00002 -0.01196 D49 3.10755 0.00000 0.00003 0.00001 0.00005 3.10760 D50 -3.13601 -0.00000 0.00003 -0.00003 0.00001 -3.13600 D51 0.01403 -0.00000 0.00002 -0.00002 0.00001 0.01403 D52 0.01460 -0.00000 -0.00002 0.00001 -0.00001 0.01460 D53 -3.11855 -0.00000 -0.00003 0.00002 -0.00001 -3.11856 D54 0.00164 -0.00000 -0.00001 -0.00001 -0.00001 0.00162 D55 3.13782 -0.00000 -0.00001 -0.00002 -0.00002 3.13780 D56 -3.11802 -0.00000 -0.00002 -0.00003 -0.00004 -3.11806 D57 0.01816 -0.00000 -0.00002 -0.00003 -0.00005 0.01811 D58 0.00657 -0.00000 -0.00001 0.00001 -0.00000 0.00657 D59 -3.14129 -0.00000 -0.00001 0.00000 -0.00001 -3.14130 D60 -3.12963 -0.00000 -0.00001 0.00002 0.00001 -3.12962 D61 0.00570 -0.00000 -0.00001 0.00001 0.00000 0.00570 D62 -0.00402 0.00000 0.00001 -0.00000 0.00001 -0.00401 D63 3.12993 0.00000 0.00001 0.00001 0.00002 3.12995 D64 -3.13936 0.00000 0.00001 0.00001 0.00002 -3.13934 D65 -0.00541 0.00000 0.00001 0.00001 0.00002 -0.00538 D66 -0.00681 -0.00000 0.00000 -0.00001 -0.00001 -0.00682 D67 3.12647 0.00000 0.00001 -0.00002 -0.00001 3.12646 D68 -3.14073 -0.00000 0.00000 -0.00002 -0.00001 -3.14075 D69 -0.00745 -0.00000 0.00001 -0.00003 -0.00001 -0.00746 D70 3.08225 0.00000 -0.00001 0.00006 0.00005 3.08230 D71 -0.05718 0.00000 -0.00002 0.00009 0.00008 -0.05711 D72 0.00962 0.00000 -0.00000 0.00001 0.00000 0.00962 D73 -3.12982 0.00000 -0.00001 0.00004 0.00003 -3.12979 D74 -3.08404 -0.00000 0.00001 -0.00005 -0.00004 -3.08408 D75 0.05790 -0.00000 0.00002 -0.00007 -0.00004 0.05785 D76 -0.00768 -0.00000 0.00001 -0.00000 0.00000 -0.00767 D77 3.13426 -0.00000 0.00002 -0.00002 0.00000 3.13426 D78 -0.00433 -0.00000 -0.00000 0.00000 -0.00000 -0.00433 D79 3.14032 -0.00000 -0.00000 -0.00001 -0.00001 3.14031 D80 3.13513 -0.00000 0.00001 -0.00003 -0.00003 3.13510 D81 -0.00341 -0.00000 0.00001 -0.00004 -0.00004 -0.00345 D82 -0.00313 -0.00000 0.00001 -0.00002 -0.00001 -0.00314 D83 3.14094 -0.00000 0.00000 -0.00003 -0.00003 3.14091 D84 3.13539 -0.00000 0.00001 -0.00001 -0.00000 3.13539 D85 -0.00373 -0.00000 -0.00000 -0.00002 -0.00002 -0.00375 D86 0.00506 0.00000 -0.00000 0.00002 0.00002 0.00508 D87 -3.13913 0.00000 -0.00000 0.00003 0.00003 -3.13910 D88 -3.13900 0.00000 0.00000 0.00004 0.00004 -3.13896 D89 -0.00000 0.00000 0.00000 0.00004 0.00005 0.00004 D90 0.00040 -0.00000 -0.00000 -0.00001 -0.00002 0.00038 D91 -3.14154 -0.00000 -0.00001 -0.00000 -0.00001 -3.14155 D92 -3.13861 -0.00000 -0.00000 -0.00002 -0.00002 -3.13863 D93 0.00264 -0.00000 -0.00001 -0.00001 -0.00002 0.00262 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000646 0.001800 YES RMS Displacement 0.000173 0.001200 YES Predicted change in Energy=-4.604388D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5373 -DE/DX = 0.0 ! ! R2 R(1,13) 1.5428 -DE/DX = 0.0 ! ! R3 R(1,24) 1.538 -DE/DX = 0.0 ! ! R4 R(1,35) 1.4429 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3967 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3945 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3894 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0816 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3918 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0838 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3892 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0835 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3925 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0837 -DE/DX = 0.0 ! ! R15 R(7,8) 1.083 -DE/DX = 0.0 ! ! R16 R(13,14) 1.3928 -DE/DX = 0.0 ! ! R17 R(13,18) 1.3976 -DE/DX = 0.0 ! ! R18 R(14,15) 1.3926 -DE/DX = 0.0 ! ! R19 R(14,23) 1.0809 -DE/DX = 0.0 ! ! R20 R(15,16) 1.3849 -DE/DX = 0.0 ! ! R21 R(15,22) 1.082 -DE/DX = 0.0 ! ! R22 R(16,17) 1.3888 -DE/DX = 0.0 ! ! R23 R(16,21) 1.758 -DE/DX = 0.0 ! ! R24 R(17,18) 1.3882 -DE/DX = 0.0 ! ! R25 R(17,20) 1.0819 -DE/DX = 0.0 ! ! R26 R(18,19) 1.0824 -DE/DX = 0.0 ! ! R27 R(24,25) 1.394 -DE/DX = 0.0 ! ! R28 R(24,29) 1.4014 -DE/DX = 0.0 ! ! R29 R(25,26) 1.3945 -DE/DX = 0.0 ! ! R30 R(25,34) 1.0814 -DE/DX = 0.0 ! ! R31 R(26,27) 1.3877 -DE/DX = 0.0 ! ! R32 R(26,33) 1.0836 -DE/DX = 0.0 ! ! R33 R(27,28) 1.3934 -DE/DX = 0.0 ! ! R34 R(27,32) 1.0835 -DE/DX = 0.0 ! ! R35 R(28,29) 1.3875 -DE/DX = 0.0 ! ! R36 R(28,31) 1.0837 -DE/DX = 0.0 ! ! R37 R(29,30) 1.0829 -DE/DX = 0.0 ! ! R38 R(35,36) 0.9639 -DE/DX = 0.0 ! ! A1 A(2,1,13) 108.5945 -DE/DX = 0.0 ! ! A2 A(2,1,24) 112.5008 -DE/DX = 0.0 ! ! A3 A(2,1,35) 105.7652 -DE/DX = 0.0 ! ! A4 A(13,1,24) 112.9591 -DE/DX = 0.0 ! ! A5 A(13,1,35) 109.5437 -DE/DX = 0.0 ! ! A6 A(24,1,35) 107.1976 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.2973 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.9812 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.6631 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.6145 -DE/DX = 0.0 ! ! A11 A(2,3,12) 119.4372 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.9456 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.3701 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.5823 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.0476 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.3962 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.3048 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.2986 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.2233 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1814 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.5937 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.7319 -DE/DX = 0.0 ! ! A23 A(2,7,8) 120.0522 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.2091 -DE/DX = 0.0 ! ! A25 A(1,13,14) 120.8802 -DE/DX = 0.0 ! ! A26 A(1,13,18) 121.1163 -DE/DX = 0.0 ! ! A27 A(14,13,18) 118.0015 -DE/DX = 0.0 ! ! A28 A(13,14,15) 121.3457 -DE/DX = 0.0 ! ! A29 A(13,14,23) 119.6238 -DE/DX = 0.0 ! ! A30 A(15,14,23) 119.0186 -DE/DX = 0.0 ! ! A31 A(14,15,16) 119.3072 -DE/DX = 0.0 ! ! A32 A(14,15,22) 120.4908 -DE/DX = 0.0 ! ! A33 A(16,15,22) 120.2012 -DE/DX = 0.0 ! ! A34 A(15,16,17) 120.6875 -DE/DX = 0.0 ! ! A35 A(15,16,21) 119.7481 -DE/DX = 0.0 ! ! A36 A(17,16,21) 119.5634 -DE/DX = 0.0 ! ! A37 A(16,17,18) 119.2397 -DE/DX = 0.0 ! ! A38 A(16,17,20) 120.1734 -DE/DX = 0.0 ! ! A39 A(18,17,20) 120.5854 -DE/DX = 0.0 ! ! A40 A(13,18,17) 121.413 -DE/DX = 0.0 ! ! A41 A(13,18,19) 120.0939 -DE/DX = 0.0 ! ! A42 A(17,18,19) 118.4915 -DE/DX = 0.0 ! ! A43 A(1,24,25) 123.4139 -DE/DX = 0.0 ! ! A44 A(1,24,29) 118.082 -DE/DX = 0.0 ! ! A45 A(25,24,29) 118.3907 -DE/DX = 0.0 ! ! A46 A(24,25,26) 120.7212 -DE/DX = 0.0 ! ! A47 A(24,25,34) 120.1475 -DE/DX = 0.0 ! ! A48 A(26,25,34) 119.1311 -DE/DX = 0.0 ! ! A49 A(25,26,27) 120.3528 -DE/DX = 0.0 ! ! A50 A(25,26,33) 119.4856 -DE/DX = 0.0 ! ! A51 A(27,26,33) 120.1614 -DE/DX = 0.0 ! ! A52 A(26,27,28) 119.4416 -DE/DX = 0.0 ! ! A53 A(26,27,32) 120.3121 -DE/DX = 0.0 ! ! A54 A(28,27,32) 120.2462 -DE/DX = 0.0 ! ! A55 A(27,28,29) 120.1785 -DE/DX = 0.0 ! ! A56 A(27,28,31) 120.1148 -DE/DX = 0.0 ! ! A57 A(29,28,31) 119.7065 -DE/DX = 0.0 ! ! A58 A(24,29,28) 120.9128 -DE/DX = 0.0 ! ! A59 A(24,29,30) 119.321 -DE/DX = 0.0 ! ! A60 A(28,29,30) 119.7662 -DE/DX = 0.0 ! ! A61 A(1,35,36) 107.9334 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -83.1828 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) 93.9991 -DE/DX = 0.0 ! ! D3 D(24,1,2,3) 151.0262 -DE/DX = 0.0 ! ! D4 D(24,1,2,7) -31.7919 -DE/DX = 0.0 ! ! D5 D(35,1,2,3) 34.3157 -DE/DX = 0.0 ! ! D6 D(35,1,2,7) -148.5024 -DE/DX = 0.0 ! ! D7 D(2,1,13,14) 125.914 -DE/DX = 0.0 ! ! D8 D(2,1,13,18) -53.5546 -DE/DX = 0.0 ! ! D9 D(24,1,13,14) -108.5627 -DE/DX = 0.0 ! ! D10 D(24,1,13,18) 71.9687 -DE/DX = 0.0 ! ! D11 D(35,1,13,14) 10.8512 -DE/DX = 0.0 ! ! D12 D(35,1,13,18) -168.6174 -DE/DX = 0.0 ! ! D13 D(2,1,24,25) 127.6791 -DE/DX = 0.0 ! ! D14 D(2,1,24,29) -56.2603 -DE/DX = 0.0 ! ! D15 D(13,1,24,25) 4.2903 -DE/DX = 0.0 ! ! D16 D(13,1,24,29) -179.6491 -DE/DX = 0.0 ! ! D17 D(35,1,24,25) -116.4685 -DE/DX = 0.0 ! ! D18 D(35,1,24,29) 59.592 -DE/DX = 0.0 ! ! D19 D(2,1,35,36) 153.5809 -DE/DX = 0.0 ! ! D20 D(13,1,35,36) -89.5596 -DE/DX = 0.0 ! ! D21 D(24,1,35,36) 33.3395 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) 177.4134 -DE/DX = 0.0 ! ! D23 D(1,2,3,12) -3.1806 -DE/DX = 0.0 ! ! D24 D(7,2,3,4) 0.1375 -DE/DX = 0.0 ! ! D25 D(7,2,3,12) 179.5435 -DE/DX = 0.0 ! ! D26 D(1,2,7,6) -177.0564 -DE/DX = 0.0 ! ! D27 D(1,2,7,8) 3.8979 -DE/DX = 0.0 ! ! D28 D(3,2,7,6) 0.1427 -DE/DX = 0.0 ! ! D29 D(3,2,7,8) -178.9029 -DE/DX = 0.0 ! ! D30 D(2,3,4,5) -0.3329 -DE/DX = 0.0 ! ! D31 D(2,3,4,11) 179.6649 -DE/DX = 0.0 ! ! D32 D(12,3,4,5) -179.7358 -DE/DX = 0.0 ! ! D33 D(12,3,4,11) 0.2619 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 0.244 -DE/DX = 0.0 ! ! D35 D(3,4,5,10) -179.9892 -DE/DX = 0.0 ! ! D36 D(11,4,5,6) -179.7537 -DE/DX = 0.0 ! ! D37 D(11,4,5,10) 0.0131 -DE/DX = 0.0 ! ! D38 D(4,5,6,7) 0.0352 -DE/DX = 0.0 ! ! D39 D(4,5,6,9) 179.5614 -DE/DX = 0.0 ! ! D40 D(10,5,6,7) -179.7316 -DE/DX = 0.0 ! ! D41 D(10,5,6,9) -0.2054 -DE/DX = 0.0 ! ! D42 D(5,6,7,2) -0.2301 -DE/DX = 0.0 ! ! D43 D(5,6,7,8) 178.8235 -DE/DX = 0.0 ! ! D44 D(9,6,7,2) -179.759 -DE/DX = 0.0 ! ! D45 D(9,6,7,8) -0.7054 -DE/DX = 0.0 ! ! D46 D(1,13,14,15) 179.8291 -DE/DX = 0.0 ! ! D47 D(1,13,14,23) -1.4352 -DE/DX = 0.0 ! ! D48 D(18,13,14,15) -0.6862 -DE/DX = 0.0 ! ! D49 D(18,13,14,23) 178.0495 -DE/DX = 0.0 ! ! D50 D(1,13,18,17) -179.6799 -DE/DX = 0.0 ! ! D51 D(1,13,18,19) 0.8037 -DE/DX = 0.0 ! ! D52 D(14,13,18,17) 0.8366 -DE/DX = 0.0 ! ! D53 D(14,13,18,19) -178.6797 -DE/DX = 0.0 ! ! D54 D(13,14,15,16) 0.0938 -DE/DX = 0.0 ! ! D55 D(13,14,15,22) 179.7838 -DE/DX = 0.0 ! ! D56 D(23,14,15,16) -178.6494 -DE/DX = 0.0 ! ! D57 D(23,14,15,22) 1.0407 -DE/DX = 0.0 ! ! D58 D(14,15,16,17) 0.3764 -DE/DX = 0.0 ! ! D59 D(14,15,16,21) -179.9827 -DE/DX = 0.0 ! ! D60 D(22,15,16,17) -179.3145 -DE/DX = 0.0 ! ! D61 D(22,15,16,21) 0.3263 -DE/DX = 0.0 ! ! D62 D(15,16,17,18) -0.2306 -DE/DX = 0.0 ! ! D63 D(15,16,17,20) 179.3318 -DE/DX = 0.0 ! ! D64 D(21,16,17,18) -179.8721 -DE/DX = 0.0 ! ! D65 D(21,16,17,20) -0.3097 -DE/DX = 0.0 ! ! D66 D(16,17,18,13) -0.3902 -DE/DX = 0.0 ! ! D67 D(16,17,18,19) 179.1337 -DE/DX = 0.0 ! ! D68 D(20,17,18,13) -179.9507 -DE/DX = 0.0 ! ! D69 D(20,17,18,19) -0.4268 -DE/DX = 0.0 ! ! D70 D(1,24,25,26) 176.6 -DE/DX = 0.0 ! ! D71 D(1,24,25,34) -3.2764 -DE/DX = 0.0 ! ! D72 D(29,24,25,26) 0.5509 -DE/DX = 0.0 ! ! D73 D(29,24,25,34) -179.3255 -DE/DX = 0.0 ! ! D74 D(1,24,29,28) -176.7022 -DE/DX = 0.0 ! ! D75 D(1,24,29,30) 3.3173 -DE/DX = 0.0 ! ! D76 D(25,24,29,28) -0.4398 -DE/DX = 0.0 ! ! D77 D(25,24,29,30) 179.5796 -DE/DX = 0.0 ! ! D78 D(24,25,26,27) -0.248 -DE/DX = 0.0 ! ! D79 D(24,25,26,33) 179.9269 -DE/DX = 0.0 ! ! D80 D(34,25,26,27) 179.6297 -DE/DX = 0.0 ! ! D81 D(34,25,26,33) -0.1954 -DE/DX = 0.0 ! ! D82 D(25,26,27,28) -0.1791 -DE/DX = 0.0 ! ! D83 D(25,26,27,32) 179.9624 -DE/DX = 0.0 ! ! D84 D(33,26,27,28) 179.6448 -DE/DX = 0.0 ! ! D85 D(33,26,27,32) -0.2137 -DE/DX = 0.0 ! ! D86 D(26,27,28,29) 0.2901 -DE/DX = 0.0 ! ! D87 D(26,27,28,31) -179.8588 -DE/DX = 0.0 ! ! D88 D(32,27,28,29) -179.8513 -DE/DX = 0.0 ! ! D89 D(32,27,28,31) -0.0001 -DE/DX = 0.0 ! ! D90 D(27,28,29,24) 0.0228 -DE/DX = 0.0 ! ! D91 D(27,28,29,30) -179.9968 -DE/DX = 0.0 ! ! D92 D(31,28,29,24) -179.829 -DE/DX = 0.0 ! ! D93 D(31,28,29,30) 0.1514 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026270 0.083958 -0.186853 2 6 0 0.034939 -0.032852 1.344813 3 6 0 1.031022 -0.816878 1.931200 4 6 0 1.144800 -0.898963 3.313542 5 6 0 0.269861 -0.193811 4.134708 6 6 0 -0.722770 0.589870 3.559849 7 6 0 -0.840248 0.667397 2.174523 8 1 0 -1.631973 1.267976 1.744066 9 1 0 -1.415367 1.138655 4.187249 10 1 0 0.359656 -0.258453 5.212563 11 1 0 1.920544 -1.516696 3.750787 12 1 0 1.711931 -1.371138 1.299574 13 6 0 0.970260 1.172191 -0.637470 14 6 0 1.945284 0.897035 -1.593206 15 6 0 2.847343 1.872849 -2.009561 16 6 0 2.774283 3.142142 -1.460400 17 6 0 1.819353 3.444289 -0.498391 18 6 0 0.929972 2.458589 -0.092737 19 1 0 0.199886 2.703219 0.668030 20 1 0 1.776675 4.435595 -0.067093 21 17 0 3.906997 4.383016 -1.977909 22 1 0 3.601577 1.642962 -2.750495 23 1 0 2.020503 -0.098063 -2.008628 24 6 0 -1.454778 0.328222 -0.701921 25 6 0 -1.792425 1.370965 -1.563305 26 6 0 -3.092327 1.499011 -2.051675 27 6 0 -4.070732 0.583799 -1.689798 28 6 0 -3.742895 -0.467765 -0.836445 29 6 0 -2.449894 -0.593319 -0.349014 30 1 0 -2.202422 -1.413223 0.313774 31 1 0 -4.497810 -1.189999 -0.548620 32 1 0 -5.080683 0.684268 -2.069164 33 1 0 -3.333042 2.317959 -2.719216 34 1 0 -1.044117 2.091844 -1.862904 35 8 0 0.397031 -1.198459 -0.695060 36 1 0 -0.004655 -1.321186 -1.562586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537333 0.000000 3 C 2.532887 1.396685 0.000000 4 C 3.819725 2.420296 1.389443 0.000000 5 C 4.340592 2.804391 2.413095 1.391787 0.000000 6 C 3.844324 2.422455 2.776189 2.401064 1.389221 7 C 2.564967 1.394532 2.400818 2.773312 2.411710 8 H 2.776441 2.151778 3.387208 3.856079 3.386586 9 H 4.709006 3.399302 3.859882 3.386695 2.149005 10 H 5.424009 3.887908 3.395573 2.152437 1.083519 11 H 4.675167 3.397942 2.142870 1.083770 2.149924 12 H 2.710740 2.146011 1.081569 2.144913 3.391703 13 C 1.542848 2.501280 3.249331 4.464375 5.013004 14 C 2.554593 3.625750 4.024277 5.286072 6.066793 15 C 3.844482 4.774216 5.105217 6.238350 6.976140 16 C 4.337915 5.045177 5.496885 6.463456 6.978964 17 C 3.846454 4.321116 4.968091 5.818049 6.091166 18 C 2.561665 3.012460 3.851651 4.787698 5.034110 19 H 2.764507 2.823354 3.831119 4.568076 4.518356 20 H 4.711868 4.999414 5.669008 6.347084 6.430942 21 Cl 6.095930 6.747829 7.112753 7.970476 8.458143 22 H 4.707869 5.683380 5.880207 7.019237 7.866390 23 H 2.746138 3.897728 4.125289 5.452870 6.388622 24 C 1.538050 2.557098 3.797866 4.938393 5.161384 25 C 2.582695 3.710406 4.997007 6.128907 6.258507 26 C 3.857544 4.864414 6.182931 7.244934 7.241636 27 C 4.343543 5.142534 6.411039 7.377924 7.305498 28 C 3.813092 4.383955 5.529197 6.426343 6.394500 29 C 2.521697 3.059014 4.167269 5.140969 5.259320 30 H 2.688460 2.823872 3.664268 4.524043 4.711549 31 H 4.663530 5.046770 6.070973 6.843978 6.756970 32 H 5.426837 6.191857 7.457164 8.380739 8.239380 33 H 4.726348 5.778056 7.106239 8.172749 8.140404 34 H 2.806558 3.996016 5.211726 6.366465 6.551497 35 O 1.442932 2.377148 2.728514 4.088734 4.934790 36 H 1.966606 3.180305 3.678790 5.027538 5.814249 6 7 8 9 10 6 C 0.000000 7 C 1.392457 0.000000 8 H 2.140922 1.082967 0.000000 9 H 1.083737 2.145672 2.456173 0.000000 10 H 2.150061 3.395092 4.281010 2.480703 0.000000 11 H 3.385437 3.857051 4.939808 4.285988 2.481197 12 H 3.857741 3.381535 4.283012 4.941429 4.286980 13 C 4.563215 3.382317 3.528811 5.382402 6.053302 14 C 5.810923 4.691237 4.906296 6.690740 7.082927 15 C 6.738699 5.705962 5.875360 7.557128 7.930328 16 C 6.629206 5.692263 5.761613 7.311844 7.869110 17 C 5.574891 4.682850 4.655814 6.142848 6.961035 18 C 4.423240 3.388586 3.369713 5.055801 5.987803 19 H 3.698669 2.737877 2.563880 4.176338 5.426768 20 H 5.847352 5.106118 4.993294 6.257665 7.205331 21 Cl 8.154106 7.320167 7.364560 8.767132 9.264434 22 H 7.722009 6.703532 6.908816 8.576500 8.805437 23 H 6.245536 5.125288 5.411963 7.191909 7.411460 24 C 4.332087 2.960848 2.626288 4.956040 6.214296 25 C 5.291595 3.920844 3.312862 5.767583 7.293754 26 C 6.158777 4.860473 4.073532 6.470411 8.232498 27 C 6.226370 5.037460 4.266974 6.472905 8.245018 28 C 5.437568 4.333576 3.758700 5.765021 7.311993 29 C 4.434197 3.247862 2.917944 4.964641 6.239940 30 H 4.091303 3.105944 3.091922 4.704822 5.647644 31 H 5.856482 4.923738 4.417134 6.111672 7.593023 32 H 7.119417 5.999205 5.174460 7.265240 9.138357 33 H 7.016158 5.734725 4.890500 7.264124 9.120693 34 H 5.636084 4.286191 3.746273 6.136020 7.586614 35 O 4.749349 3.639613 4.018643 5.708224 5.982058 36 H 5.514269 4.314935 4.503984 6.411047 6.867661 11 12 13 14 15 11 H 0.000000 12 H 2.464376 0.000000 13 C 5.233542 3.281881 0.000000 14 C 5.863870 3.683373 1.392772 0.000000 15 C 6.747561 4.771057 2.428372 1.392579 0.000000 16 C 7.042025 5.395901 2.795070 2.396953 1.384926 17 C 6.532774 5.141261 2.429554 2.775425 2.410357 18 C 5.617545 4.149314 1.397561 2.391802 2.773737 19 H 5.501976 4.391528 2.154496 3.379631 3.855910 20 H 7.072954 5.965746 3.409610 3.857313 3.389274 21 Cl 8.459938 6.976425 4.553086 4.018505 2.724850 22 H 7.421320 5.390605 3.407393 2.153842 1.081990 23 H 5.932400 3.558109 2.143975 1.080949 2.137325 24 C 5.884142 4.113618 2.568511 3.560668 4.754371 25 C 7.096782 5.291099 2.920465 3.767755 4.688121 26 C 8.239656 6.522999 4.314093 5.094123 5.951571 27 C 8.361067 6.796861 5.183166 6.024940 7.044407 28 C 7.363253 5.927376 4.994285 5.898368 7.091256 29 C 6.063145 4.543527 3.859753 4.804868 6.074547 30 H 5.368670 4.036798 4.201803 5.116378 6.457266 31 H 7.732199 6.481475 5.957150 6.852761 8.091147 32 H 9.366603 7.855743 6.237125 7.045283 8.016849 33 H 9.174186 7.430469 4.915776 5.581008 6.236897 34 H 7.302349 5.439606 2.530842 3.230607 3.900375 35 O 4.710405 2.395275 2.439650 2.755875 4.143051 36 H 5.654781 3.337832 2.832531 2.953592 4.305292 16 17 18 19 20 16 C 0.000000 17 C 1.388757 0.000000 18 C 2.395669 1.388222 0.000000 19 H 3.369034 2.128943 1.082422 0.000000 20 H 2.146986 1.081909 2.150841 2.455157 0.000000 21 Cl 1.758017 2.725516 4.014968 4.854419 2.862211 22 H 2.143899 3.390144 3.855697 4.937810 4.281322 23 H 3.371597 3.856104 3.375850 4.280926 4.937921 24 C 5.135990 4.524515 3.255242 3.202388 5.264581 25 C 4.899233 4.298565 3.279778 3.274609 4.936506 26 C 6.120996 5.506487 4.575709 4.436843 6.022397 27 C 7.311086 6.655446 5.574270 5.318785 7.187606 28 C 7.476253 6.808602 5.563482 5.278646 7.422971 29 C 6.517735 5.878016 4.561065 4.350043 6.575207 30 H 6.976148 6.358437 4.996807 4.779297 7.084275 31 H 8.513643 7.834903 6.555978 6.221393 8.440873 32 H 8.253013 7.595758 6.571335 6.281146 8.068711 33 H 6.289937 5.722575 5.009137 4.909525 6.134113 34 H 3.980617 3.448255 2.676755 2.885646 4.083500 35 O 5.007783 4.859711 3.744438 4.137629 5.834409 36 H 5.258730 5.212416 4.161813 4.605793 6.208879 21 22 23 24 25 21 Cl 0.000000 22 H 2.863227 0.000000 23 H 4.862085 2.466035 0.000000 24 C 6.842377 5.611767 3.737215 0.000000 25 C 6.459702 5.529798 4.110325 1.394024 0.000000 26 C 7.570565 6.731822 5.356633 2.423664 1.394505 27 C 8.840883 7.817368 6.137567 2.807924 2.413776 28 C 9.129833 7.877819 5.893000 2.426349 2.777335 29 C 8.235731 6.883921 4.794168 1.401441 2.401079 30 H 8.727726 7.239919 4.995627 2.150172 3.382784 31 H 10.185388 8.858555 6.768482 3.404194 3.860988 32 H 9.719437 8.761561 7.144406 3.891440 3.397070 33 H 7.565193 6.967463 5.916294 3.399472 2.146258 34 H 5.456759 4.750977 3.769458 2.151020 1.081384 35 O 6.717025 4.750537 2.360507 2.400000 3.485615 36 H 6.929029 4.816868 2.407540 2.358845 3.231687 26 27 28 29 30 26 C 0.000000 27 C 1.387749 0.000000 28 C 2.401715 1.393369 0.000000 29 C 2.773016 2.410482 1.387517 0.000000 30 H 3.855955 3.390130 2.142417 1.082946 0.000000 31 H 3.386050 2.151986 1.083680 2.142389 2.462185 32 H 2.148877 1.083519 2.153243 3.392963 4.285119 33 H 1.083619 2.147370 3.387192 3.856598 4.939539 34 H 2.140619 3.385937 3.858578 3.387945 4.285451 35 O 4.614365 4.911910 4.206292 2.931028 2.796610 36 H 4.210277 4.492008 3.902569 2.825197 2.891258 31 32 33 34 35 31 H 0.000000 32 H 2.482876 0.000000 33 H 4.286484 2.479065 0.000000 34 H 4.942250 4.279916 2.454298 0.000000 35 O 4.897039 5.952997 5.511429 3.777150 0.000000 36 H 4.608012 5.481289 5.065504 3.580425 0.963855 36 36 H 0.000000 Stoichiometry C19H15ClO Framework group C1[X(C19H15ClO)] Deg. of freedom 102 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 0.708544 0.003714 0.733994 2 6 0 1.280509 -1.315399 0.189762 3 6 0 1.168535 -2.477045 0.957077 4 6 0 1.627774 -3.694290 0.469259 5 6 0 2.200792 -3.774018 -0.796586 6 6 0 2.314519 -2.623791 -1.567287 7 6 0 1.859486 -1.402973 -1.075874 8 1 0 1.973723 -0.513323 -1.682744 9 1 0 2.765066 -2.669992 -2.551847 10 1 0 2.558407 -4.723836 -1.176020 11 1 0 1.537435 -4.584277 1.081075 12 1 0 0.728279 -2.422170 1.943462 13 6 0 -0.801747 0.050822 0.422253 14 6 0 -1.733943 0.269455 1.433699 15 6 0 -3.099064 0.317334 1.162725 16 6 0 -3.538385 0.142009 -0.138920 17 6 0 -2.633840 -0.087404 -1.167421 18 6 0 -1.276769 -0.135054 -0.878893 19 1 0 -0.583500 -0.328744 -1.687286 20 1 0 -2.986937 -0.233968 -2.179531 21 17 0 -5.259135 0.200679 -0.494168 22 1 0 -3.811449 0.484586 1.959742 23 1 0 -1.397610 0.384890 2.454486 24 6 0 1.467810 1.234743 0.210852 25 6 0 0.841542 2.321993 -0.396585 26 6 0 1.576799 3.440678 -0.787207 27 6 0 2.946774 3.489801 -0.571334 28 6 0 3.582363 2.412737 0.043024 29 6 0 2.850618 1.298967 0.429378 30 1 0 3.351407 0.465634 0.906389 31 1 0 4.651301 2.440503 0.218983 32 1 0 3.517514 4.359085 -0.875660 33 1 0 1.069707 4.274161 -1.258794 34 1 0 -0.225927 2.307206 -0.568869 35 8 0 0.905279 -0.043523 2.162670 36 1 0 0.961743 0.863217 2.484618 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3633135 0.2082663 0.1554078 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -101.55433 -19.13735 -10.26082 -10.23950 -10.19552 Alpha occ. eigenvalues -- -10.19399 -10.19007 -10.18936 -10.18836 -10.18755 Alpha occ. eigenvalues -- -10.18574 -10.18516 -10.18481 -10.18451 -10.18417 Alpha occ. eigenvalues -- -10.18368 -10.17772 -10.17717 -10.17629 -10.17573 Alpha occ. eigenvalues -- -10.17362 -9.46862 -7.23306 -7.22359 -7.22325 Alpha occ. eigenvalues -- -1.04328 -0.89849 -0.87583 -0.86430 -0.84628 Alpha occ. eigenvalues -- -0.79674 -0.76610 -0.76158 -0.75818 -0.75121 Alpha occ. eigenvalues -- -0.74396 -0.68117 -0.63102 -0.62411 -0.62166 Alpha occ. eigenvalues -- -0.60666 -0.60319 -0.58066 -0.54334 -0.53438 Alpha occ. eigenvalues -- -0.52262 -0.50022 -0.48301 -0.47716 -0.46682 Alpha occ. eigenvalues -- -0.46101 -0.45590 -0.44878 -0.44507 -0.44026 Alpha occ. eigenvalues -- -0.43492 -0.43045 -0.42630 -0.40391 -0.39502 Alpha occ. eigenvalues -- -0.38220 -0.37709 -0.37296 -0.36832 -0.36054 Alpha occ. eigenvalues -- -0.35567 -0.35368 -0.34377 -0.33008 -0.31765 Alpha occ. eigenvalues -- -0.30214 -0.27461 -0.26951 -0.26563 -0.26095 Alpha occ. eigenvalues -- -0.25693 -0.24541 Alpha virt. eigenvalues -- -0.03681 -0.03432 -0.03001 -0.02494 -0.01463 Alpha virt. eigenvalues -- -0.01009 -0.00601 0.00562 0.00802 0.01198 Alpha virt. eigenvalues -- 0.01268 0.02287 0.02444 0.03157 0.03566 Alpha virt. eigenvalues -- 0.03756 0.04732 0.04854 0.05232 0.05660 Alpha virt. eigenvalues -- 0.06170 0.06273 0.06987 0.07325 0.07987 Alpha virt. eigenvalues -- 0.08586 0.08853 0.09095 0.09532 0.09766 Alpha virt. eigenvalues -- 0.09916 0.10750 0.10979 0.11076 0.11795 Alpha virt. eigenvalues -- 0.11941 0.12384 0.12525 0.12655 0.13211 Alpha virt. eigenvalues -- 0.13254 0.13695 0.13835 0.14204 0.14750 Alpha virt. eigenvalues -- 0.15082 0.15312 0.15584 0.15958 0.16087 Alpha virt. eigenvalues -- 0.16599 0.16870 0.17006 0.17348 0.17665 Alpha virt. eigenvalues -- 0.17917 0.18334 0.18774 0.18958 0.19189 Alpha virt. eigenvalues -- 0.19719 0.20033 0.20212 0.20405 0.20582 Alpha virt. eigenvalues -- 0.20699 0.20983 0.21147 0.21275 0.21750 Alpha virt. eigenvalues -- 0.21967 0.22176 0.22499 0.22802 0.22948 Alpha virt. eigenvalues -- 0.23496 0.23757 0.23948 0.24072 0.24745 Alpha virt. eigenvalues -- 0.24935 0.25079 0.25373 0.25654 0.25907 Alpha virt. eigenvalues -- 0.26111 0.26251 0.26522 0.26709 0.26965 Alpha virt. eigenvalues -- 0.27363 0.27939 0.28712 0.28980 0.29235 Alpha virt. eigenvalues -- 0.29991 0.30123 0.30455 0.30879 0.31208 Alpha virt. eigenvalues -- 0.31837 0.32039 0.32512 0.32731 0.33144 Alpha virt. eigenvalues -- 0.33884 0.34159 0.34720 0.35018 0.35793 Alpha virt. eigenvalues -- 0.36142 0.36935 0.37441 0.38163 0.38721 Alpha virt. eigenvalues -- 0.39366 0.41034 0.41554 0.42796 0.43561 Alpha virt. eigenvalues -- 0.43891 0.44204 0.45590 0.46231 0.46654 Alpha virt. eigenvalues -- 0.47140 0.47363 0.47564 0.48684 0.49048 Alpha virt. eigenvalues -- 0.49759 0.50115 0.50501 0.50649 0.50930 Alpha virt. eigenvalues -- 0.51297 0.51639 0.52178 0.52750 0.53315 Alpha virt. eigenvalues -- 0.53742 0.54143 0.54807 0.55206 0.55830 Alpha virt. eigenvalues -- 0.56265 0.56481 0.57579 0.57924 0.58338 Alpha virt. eigenvalues -- 0.58995 0.59327 0.60205 0.61026 0.61061 Alpha virt. eigenvalues -- 0.61605 0.62199 0.62693 0.63052 0.63619 Alpha virt. eigenvalues -- 0.63959 0.64283 0.64588 0.64805 0.65024 Alpha virt. eigenvalues -- 0.65306 0.66124 0.66328 0.66685 0.67182 Alpha virt. eigenvalues -- 0.67678 0.68008 0.68131 0.68779 0.69555 Alpha virt. eigenvalues -- 0.69801 0.70402 0.70535 0.70921 0.71475 Alpha virt. eigenvalues -- 0.72238 0.72380 0.72948 0.73638 0.74151 Alpha virt. eigenvalues -- 0.74296 0.75127 0.76023 0.76463 0.76762 Alpha virt. eigenvalues -- 0.77121 0.77463 0.77719 0.78121 0.78329 Alpha virt. eigenvalues -- 0.78663 0.79133 0.79772 0.80087 0.80377 Alpha virt. eigenvalues -- 0.80561 0.81033 0.81195 0.81661 0.81961 Alpha virt. eigenvalues -- 0.82445 0.82970 0.83169 0.83647 0.83939 Alpha virt. eigenvalues -- 0.84652 0.84665 0.85094 0.86012 0.86178 Alpha virt. eigenvalues -- 0.87142 0.87417 0.89222 0.89869 0.90715 Alpha virt. eigenvalues -- 0.91486 0.92915 0.93243 0.94045 0.95250 Alpha virt. eigenvalues -- 0.95452 0.96402 0.97378 0.98579 0.99285 Alpha virt. eigenvalues -- 1.00565 1.01745 1.02274 1.02950 1.04954 Alpha virt. eigenvalues -- 1.06042 1.06509 1.07029 1.08641 1.08873 Alpha virt. eigenvalues -- 1.10359 1.11127 1.12609 1.13132 1.13295 Alpha virt. eigenvalues -- 1.15690 1.16244 1.18254 1.18546 1.19317 Alpha virt. eigenvalues -- 1.19718 1.20407 1.20655 1.21477 1.22574 Alpha virt. eigenvalues -- 1.23037 1.23771 1.23951 1.25110 1.25737 Alpha virt. eigenvalues -- 1.26673 1.27108 1.27540 1.28586 1.29180 Alpha virt. eigenvalues -- 1.30636 1.31078 1.32053 1.32842 1.33584 Alpha virt. eigenvalues -- 1.34183 1.34631 1.34862 1.35380 1.35691 Alpha virt. eigenvalues -- 1.36377 1.37177 1.37268 1.38349 1.38422 Alpha virt. eigenvalues -- 1.39513 1.40051 1.40335 1.40824 1.42238 Alpha virt. eigenvalues -- 1.42791 1.44801 1.46678 1.47822 1.49023 Alpha virt. eigenvalues -- 1.49651 1.50244 1.51245 1.52531 1.52887 Alpha virt. eigenvalues -- 1.54976 1.55697 1.56185 1.56757 1.57572 Alpha virt. eigenvalues -- 1.58188 1.59394 1.60109 1.61241 1.62168 Alpha virt. eigenvalues -- 1.62506 1.63453 1.64968 1.65958 1.66508 Alpha virt. eigenvalues -- 1.67692 1.68239 1.68891 1.70290 1.71320 Alpha virt. eigenvalues -- 1.72698 1.74631 1.75932 1.77221 1.78388 Alpha virt. eigenvalues -- 1.79762 1.80492 1.81018 1.82540 1.84151 Alpha virt. eigenvalues -- 1.84441 1.85855 1.87679 1.88385 1.91889 Alpha virt. eigenvalues -- 1.93759 1.95118 1.96401 1.98665 1.99120 Alpha virt. eigenvalues -- 2.01567 2.02781 2.04011 2.05776 2.11041 Alpha virt. eigenvalues -- 2.15046 2.15427 2.18840 2.20327 2.22524 Alpha virt. eigenvalues -- 2.24095 2.24813 2.26028 2.29486 2.30707 Alpha virt. eigenvalues -- 2.34148 2.34613 2.35256 2.35919 2.36526 Alpha virt. eigenvalues -- 2.37033 2.37308 2.39232 2.41047 2.44050 Alpha virt. eigenvalues -- 2.46233 2.48944 2.49833 2.50890 2.53667 Alpha virt. eigenvalues -- 2.54616 2.56259 2.60335 2.62015 2.63546 Alpha virt. eigenvalues -- 2.64487 2.66157 2.66742 2.67092 2.68070 Alpha virt. eigenvalues -- 2.69382 2.70975 2.72754 2.73403 2.74803 Alpha virt. eigenvalues -- 2.74987 2.75752 2.76088 2.76991 2.77333 Alpha virt. eigenvalues -- 2.77696 2.79500 2.80570 2.82387 2.82999 Alpha virt. eigenvalues -- 2.83902 2.84372 2.85190 2.85596 2.85727 Alpha virt. eigenvalues -- 2.86152 2.86992 2.88000 2.88351 2.90658 Alpha virt. eigenvalues -- 2.91551 2.93794 2.94593 2.95314 2.96742 Alpha virt. eigenvalues -- 2.97447 2.98008 2.98408 3.00399 3.01925 Alpha virt. eigenvalues -- 3.03898 3.06271 3.07290 3.07443 3.09494 Alpha virt. eigenvalues -- 3.10538 3.11825 3.12979 3.13503 3.14735 Alpha virt. eigenvalues -- 3.15622 3.16614 3.17722 3.18579 3.18961 Alpha virt. eigenvalues -- 3.20352 3.21319 3.21879 3.22591 3.23673 Alpha virt. eigenvalues -- 3.25424 3.27473 3.28776 3.29611 3.30261 Alpha virt. eigenvalues -- 3.30744 3.31562 3.32080 3.33020 3.33702 Alpha virt. eigenvalues -- 3.34294 3.35342 3.35721 3.36108 3.36672 Alpha virt. eigenvalues -- 3.37580 3.38325 3.39510 3.40617 3.41033 Alpha virt. eigenvalues -- 3.42353 3.43154 3.45332 3.46392 3.47368 Alpha virt. eigenvalues -- 3.48447 3.49535 3.49807 3.52208 3.52548 Alpha virt. eigenvalues -- 3.53269 3.54668 3.55228 3.55600 3.56245 Alpha virt. eigenvalues -- 3.56730 3.57206 3.57775 3.58561 3.59275 Alpha virt. eigenvalues -- 3.59346 3.59965 3.60864 3.61107 3.61596 Alpha virt. eigenvalues -- 3.62166 3.63274 3.64473 3.65290 3.66212 Alpha virt. eigenvalues -- 3.66691 3.67209 3.68281 3.69486 3.71130 Alpha virt. eigenvalues -- 3.72125 3.72404 3.74011 3.75394 3.75801 Alpha virt. eigenvalues -- 3.76303 3.76916 3.77617 3.78870 3.79598 Alpha virt. eigenvalues -- 3.80008 3.81448 3.81913 3.82341 3.84685 Alpha virt. eigenvalues -- 3.85404 3.86641 3.87850 3.89323 3.90234 Alpha virt. eigenvalues -- 3.91033 3.91434 3.92314 3.93130 3.94220 Alpha virt. eigenvalues -- 3.94827 3.95225 3.95711 3.96066 3.96756 Alpha virt. eigenvalues -- 3.96884 3.97463 3.99874 4.01401 4.04435 Alpha virt. eigenvalues -- 4.06061 4.07361 4.08443 4.10776 4.11001 Alpha virt. eigenvalues -- 4.14002 4.17734 4.19868 4.20728 4.26686 Alpha virt. eigenvalues -- 4.34962 4.42627 4.44879 4.51916 4.53236 Alpha virt. eigenvalues -- 4.54111 4.55018 4.60219 4.63845 4.67265 Alpha virt. eigenvalues -- 4.68267 4.79781 4.82991 4.84117 4.84754 Alpha virt. eigenvalues -- 4.92011 5.00280 5.28114 5.29541 5.30106 Alpha virt. eigenvalues -- 5.31679 5.55222 5.85085 6.94595 7.08685 Alpha virt. eigenvalues -- 7.14777 7.20110 7.39923 9.89530 23.66431 Alpha virt. eigenvalues -- 23.70927 23.72667 23.89724 24.00492 24.00884 Alpha virt. eigenvalues -- 24.01835 24.01970 24.04224 24.06445 24.09424 Alpha virt. eigenvalues -- 24.10139 24.11252 24.12241 24.12987 24.14715 Alpha virt. eigenvalues -- 24.16384 24.20511 24.27581 25.88361 26.27512 Alpha virt. eigenvalues -- 27.39384 50.08800 215.89495 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.817019 -1.042952 -1.452905 -0.164375 -0.369547 0.181117 2 C -1.042952 9.298073 -0.912642 0.522044 -0.919610 0.386296 3 C -1.452905 -0.912642 10.732960 -1.563153 0.888828 -1.235275 4 C -0.164375 0.522044 -1.563153 7.056120 0.057857 0.520180 5 C -0.369547 -0.919610 0.888828 0.057857 5.885972 -0.205288 6 C 0.181117 0.386296 -1.235275 0.520180 -0.205288 7.317306 7 C 0.478200 -0.445113 -0.296926 -0.225589 0.522976 -1.111098 8 H 0.004652 -0.082120 0.020804 -0.008174 0.013990 -0.130702 9 H -0.001749 0.030741 -0.007589 0.023772 -0.072564 0.440460 10 H 0.000971 0.000908 0.008478 -0.058618 0.424979 -0.064406 11 H 0.000207 0.021196 -0.066038 0.438768 -0.073992 0.024694 12 H 0.019499 -0.078054 0.459423 -0.090638 0.026054 -0.006213 13 C 0.381986 0.753459 -0.737983 0.068552 -0.043762 -0.059260 14 C 0.502329 -0.111881 0.602466 0.014912 0.031564 -0.056582 15 C -0.002826 -0.087360 -0.335530 0.059350 -0.002209 -0.005696 16 C -0.247946 0.234011 0.125946 0.010080 -0.005004 -0.020597 17 C -0.091735 -0.587152 -0.265197 -0.051659 -0.024994 0.033216 18 C -0.711346 0.281815 0.258267 0.030819 -0.025445 -0.016272 19 H -0.002649 -0.007073 0.004217 0.004483 -0.003660 -0.005100 20 H 0.002388 0.005033 0.000599 0.000332 -0.000018 0.000362 21 Cl -0.003345 0.002492 -0.004364 0.000067 -0.000173 -0.000210 22 H 0.005049 0.000386 0.000486 0.000029 -0.000014 0.000038 23 H -0.027410 0.010610 0.020560 0.004854 0.000431 -0.000861 24 C 0.378462 -1.883110 0.522121 -0.430864 0.022294 -0.083926 25 C -2.183322 0.282440 0.134056 -0.085205 -0.029112 0.025638 26 C 0.459467 0.167038 0.007546 -0.000921 0.001325 0.006604 27 C -0.601347 -0.104161 -0.024898 -0.009344 -0.003272 0.024302 28 C -0.256723 -0.086449 0.298294 -0.041003 0.062370 0.117521 29 C 0.275120 -0.572992 -0.540715 0.069879 -0.008541 0.152083 30 H -0.013173 0.022879 -0.002304 0.003992 0.000362 -0.006141 31 H -0.000588 -0.000120 0.000333 -0.000174 -0.000021 -0.001059 32 H 0.002034 0.000173 0.000004 -0.000010 0.000010 -0.000180 33 H 0.001123 0.000372 0.000209 0.000002 -0.000008 -0.000133 34 H -0.028899 -0.011231 -0.004407 -0.000199 -0.000094 -0.000520 35 O -0.075891 -0.077884 -0.147484 0.039089 -0.004472 0.025028 36 H 0.073696 0.043549 -0.009593 -0.017183 0.000243 0.000696 7 8 9 10 11 12 1 C 0.478200 0.004652 -0.001749 0.000971 0.000207 0.019499 2 C -0.445113 -0.082120 0.030741 0.000908 0.021196 -0.078054 3 C -0.296926 0.020804 -0.007589 0.008478 -0.066038 0.459423 4 C -0.225589 -0.008174 0.023772 -0.058618 0.438768 -0.090638 5 C 0.522976 0.013990 -0.072564 0.424979 -0.073992 0.026054 6 C -1.111098 -0.130702 0.440460 -0.064406 0.024694 -0.006213 7 C 7.772691 0.479746 -0.076537 0.024857 -0.009841 0.010490 8 H 0.479746 0.564028 -0.005127 -0.000424 0.000100 -0.000360 9 H -0.076537 -0.005127 0.590402 -0.005728 -0.000434 0.000089 10 H 0.024857 -0.000424 -0.005728 0.591923 -0.005734 -0.000371 11 H -0.009841 0.000100 -0.000434 -0.005734 0.591479 -0.005665 12 H 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-0.682110 8 H -0.003212 -0.003154 -0.000827 0.001756 0.010235 0.005052 9 H -0.000208 -0.000123 -0.000079 0.000011 -0.000929 -0.000032 10 H -0.000144 -0.000066 0.000036 -0.000022 0.000055 -0.000174 11 H 0.001636 0.000069 -0.000095 0.000018 -0.000199 -0.000548 12 H -0.009664 0.002255 0.000761 0.000208 0.000192 0.000142 13 C 7.969528 -1.261564 0.766027 -1.138085 1.056983 -1.137655 14 C -1.261564 13.350543 -3.012085 -0.494081 -3.485197 0.456392 15 C 0.766027 -3.012085 14.571881 -0.992451 -1.716852 -3.533788 16 C -1.138085 -0.494081 -0.992451 9.794191 -0.929145 -0.232188 17 C 1.056983 -3.485197 -1.716852 -0.929145 11.203496 0.211249 18 C -1.137655 0.456392 -3.533788 -0.232188 0.211249 10.435011 19 H -0.043566 0.018144 0.007301 0.021348 0.002241 0.357699 20 H 0.005915 0.007411 0.017524 -0.031077 0.343581 -0.007521 21 Cl 0.055372 -0.005910 0.403927 -0.868810 0.385135 0.075645 22 H 0.008094 -0.000342 0.358155 -0.049087 0.010132 0.005514 23 H -0.038558 0.427868 -0.070192 0.038670 -0.004043 0.034568 24 C -0.452993 -0.497653 0.473134 -0.411471 0.676948 -0.460124 25 C -1.409206 0.411793 -0.938319 0.366245 -0.312613 1.737137 26 C 0.163109 0.118278 0.144770 -0.034126 -0.010859 -0.438199 27 C -0.161166 -0.046154 -0.060592 0.013168 0.015894 0.193433 28 C 0.155105 0.029293 0.034048 -0.013375 -0.020208 -0.299269 29 C 0.162788 -0.211907 0.164980 -0.067830 0.144598 -0.262180 30 H 0.003846 -0.000216 0.000465 0.000082 0.000107 -0.001347 31 H 0.000437 0.000020 -0.000029 0.000001 0.000015 0.000225 32 H 0.000279 0.000010 0.000013 -0.000002 -0.000005 -0.000171 33 H 0.000209 0.001132 -0.000735 0.000244 0.000326 0.001133 34 H -0.027654 -0.012034 -0.008752 0.004433 -0.008867 0.036251 35 O 0.047505 -0.124851 0.181138 0.001424 -0.004397 0.033628 36 H 0.013335 -0.009066 0.016565 -0.000936 -0.000972 -0.025072 19 20 21 22 23 24 1 C -0.002649 0.002388 -0.003345 0.005049 -0.027410 0.378462 2 C -0.007073 0.005033 0.002492 0.000386 0.010610 -1.883110 3 C 0.004217 0.000599 -0.004364 0.000486 0.020560 0.522121 4 C 0.004483 0.000332 0.000067 0.000029 0.004854 -0.430864 5 C -0.003660 -0.000018 -0.000173 -0.000014 0.000431 0.022294 6 C -0.005100 0.000362 -0.000210 0.000038 -0.000861 -0.083926 7 C 0.000023 -0.000672 0.001989 -0.000208 -0.001030 -0.472413 8 H -0.000603 0.000020 0.000006 -0.000000 0.000007 0.019805 9 H -0.000039 -0.000000 -0.000000 -0.000000 -0.000000 0.002289 10 H 0.000007 -0.000000 0.000000 0.000000 0.000000 -0.000270 11 H -0.000003 0.000000 0.000000 -0.000000 0.000000 -0.000008 12 H -0.000018 -0.000002 0.000015 -0.000007 -0.000040 0.020533 13 C -0.043566 0.005915 0.055372 0.008094 -0.038558 -0.452993 14 C 0.018144 0.007411 -0.005910 -0.000342 0.427868 -0.497653 15 C 0.007301 0.017524 0.403927 0.358155 -0.070192 0.473134 16 C 0.021348 -0.031077 -0.868810 -0.049087 0.038670 -0.411471 17 C 0.002241 0.343581 0.385135 0.010132 -0.004043 0.676948 18 C 0.357699 -0.007521 0.075645 0.005514 0.034568 -0.460124 19 H 0.553071 -0.005377 -0.000452 0.000068 -0.000407 0.018472 20 H -0.005377 0.559215 -0.006751 -0.000176 0.000074 -0.002905 21 Cl -0.000452 -0.006751 17.008830 -0.006608 -0.000653 0.001654 22 H 0.000068 -0.000176 -0.006608 0.558996 -0.005054 0.000331 23 H -0.000407 0.000074 -0.000653 -0.005054 0.554641 -0.026105 24 C 0.018472 -0.002905 0.001654 0.000331 -0.026105 10.110794 25 C -0.020643 -0.000471 -0.008401 0.000104 -0.021643 -1.341073 26 C -0.001082 -0.001457 0.000451 -0.000238 -0.002507 0.974952 27 C -0.000917 -0.000074 -0.000670 -0.000013 -0.001456 -1.187846 28 C -0.000672 0.000054 0.000154 0.000026 -0.000089 -0.324565 29 C -0.004543 -0.000246 0.000128 -0.000223 -0.008427 -0.194681 30 H 0.000025 0.000000 0.000001 -0.000000 0.000037 -0.052227 31 H -0.000001 -0.000000 -0.000000 -0.000000 -0.000001 0.023220 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.008357 33 H 0.000006 0.000000 0.000001 0.000000 -0.000000 0.025612 34 H -0.000531 -0.000018 -0.000203 -0.000020 -0.000103 -0.082191 35 O 0.000285 0.000046 0.000249 -0.000045 0.016970 0.023079 36 H 0.000027 -0.000003 0.000060 -0.000009 -0.000555 -0.036406 25 26 27 28 29 30 1 C -2.183322 0.459467 -0.601347 -0.256723 0.275120 -0.013173 2 C 0.282440 0.167038 -0.104161 -0.086449 -0.572992 0.022879 3 C 0.134056 0.007546 -0.024898 0.298294 -0.540715 -0.002304 4 C -0.085205 -0.000921 -0.009344 -0.041003 0.069879 0.003992 5 C -0.029112 0.001325 -0.003272 0.062370 -0.008541 0.000362 6 C 0.025638 0.006604 0.024302 0.117521 0.152083 -0.006141 7 C -0.818699 -0.025907 -0.041301 0.123275 0.613209 0.009473 8 H 0.013909 -0.000075 0.003063 -0.019214 0.009530 -0.000028 9 H 0.001509 -0.000172 0.000048 -0.000541 -0.001230 -0.000003 10 H 0.000043 -0.000006 0.000003 -0.000191 -0.000081 0.000000 11 H -0.000022 0.000020 -0.000009 0.000039 -0.000181 -0.000006 12 H 0.001464 -0.000210 0.000018 -0.001895 -0.007419 -0.000001 13 C -1.409206 0.163109 -0.161166 0.155105 0.162788 0.003846 14 C 0.411793 0.118278 -0.046154 0.029293 -0.211907 -0.000216 15 C -0.938319 0.144770 -0.060592 0.034048 0.164980 0.000465 16 C 0.366245 -0.034126 0.013168 -0.013375 -0.067830 0.000082 17 C -0.312613 -0.010859 0.015894 -0.020208 0.144598 0.000107 18 C 1.737137 -0.438199 0.193433 -0.299269 -0.262180 -0.001347 19 H -0.020643 -0.001082 -0.000917 -0.000672 -0.004543 0.000025 20 H -0.000471 -0.001457 -0.000074 0.000054 -0.000246 0.000000 21 Cl -0.008401 0.000451 -0.000670 0.000154 0.000128 0.000001 22 H 0.000104 -0.000238 -0.000013 0.000026 -0.000223 -0.000000 23 H -0.021643 -0.002507 -0.001456 -0.000089 -0.008427 0.000037 24 C -1.341073 0.974952 -1.187846 -0.324565 -0.194681 -0.052227 25 C 13.538048 -3.942891 2.173975 -1.780272 0.098732 0.003972 26 C -3.942891 9.396004 -0.958496 0.967230 -1.020188 0.004556 27 C 2.173975 -0.958496 6.443044 -0.091401 0.227741 0.010617 28 C -1.780272 0.967230 -0.091401 9.224825 -2.081651 -0.082211 29 C 0.098732 -1.020188 0.227741 -2.081651 8.996833 0.439397 30 H 0.003972 0.004556 0.010617 -0.082211 0.439397 0.548010 31 H 0.001865 0.015361 -0.062636 0.422535 -0.059194 -0.006027 32 H 0.003350 -0.043945 0.414879 -0.057233 0.009649 -0.000357 33 H -0.047888 0.427747 -0.079674 0.020875 -0.010710 0.000091 34 H 0.598340 -0.194189 0.040450 -0.011660 0.033496 -0.000466 35 O 0.067572 -0.045219 0.030430 -0.022521 0.023757 -0.001267 36 H -0.042284 -0.002916 -0.003183 0.042057 0.013034 0.000204 31 32 33 34 35 36 1 C -0.000588 0.002034 0.001123 -0.028899 -0.075891 0.073696 2 C -0.000120 0.000173 0.000372 -0.011231 -0.077884 0.043549 3 C 0.000333 0.000004 0.000209 -0.004407 -0.147484 -0.009593 4 C -0.000174 -0.000010 0.000002 -0.000199 0.039089 -0.017183 5 C -0.000021 0.000010 -0.000008 -0.000094 -0.004472 0.000243 6 C -0.001059 -0.000180 -0.000133 -0.000520 0.025028 0.000696 7 C -0.002593 -0.000116 -0.001370 0.000589 -0.004066 0.014863 8 H 0.000009 -0.000001 -0.000018 -0.000081 0.000602 -0.000218 9 H 0.000001 -0.000000 -0.000000 0.000001 0.000039 -0.000002 10 H 0.000000 -0.000000 0.000000 0.000000 -0.000008 0.000000 11 H -0.000000 0.000000 -0.000000 -0.000000 0.000028 -0.000003 12 H 0.000000 0.000000 -0.000000 0.000013 -0.000868 -0.001323 13 C 0.000437 0.000279 0.000209 -0.027654 0.047505 0.013335 14 C 0.000020 0.000010 0.001132 -0.012034 -0.124851 -0.009066 15 C -0.000029 0.000013 -0.000735 -0.008752 0.181138 0.016565 16 C 0.000001 -0.000002 0.000244 0.004433 0.001424 -0.000936 17 C 0.000015 -0.000005 0.000326 -0.008867 -0.004397 -0.000972 18 C 0.000225 -0.000171 0.001133 0.036251 0.033628 -0.025072 19 H -0.000001 0.000000 0.000006 -0.000531 0.000285 0.000027 20 H -0.000000 0.000000 0.000000 -0.000018 0.000046 -0.000003 21 Cl -0.000000 0.000000 0.000001 -0.000203 0.000249 0.000060 22 H -0.000000 0.000000 0.000000 -0.000020 -0.000045 -0.000009 23 H -0.000001 0.000000 -0.000000 -0.000103 0.016970 -0.000555 24 C 0.023220 0.008357 0.025612 -0.082191 0.023079 -0.036406 25 C 0.001865 0.003350 -0.047888 0.598340 0.067572 -0.042284 26 C 0.015361 -0.043945 0.427747 -0.194189 -0.045219 -0.002916 27 C -0.062636 0.414879 -0.079674 0.040450 0.030430 -0.003183 28 C 0.422535 -0.057233 0.020875 -0.011660 -0.022521 0.042057 29 C -0.059194 0.009649 -0.010710 0.033496 0.023757 0.013034 30 H -0.006027 -0.000357 0.000091 -0.000466 -0.001267 0.000204 31 H 0.586500 -0.005649 -0.000423 0.000111 0.000033 0.000033 32 H -0.005649 0.587630 -0.005702 -0.000453 -0.000010 -0.000003 33 H -0.000423 -0.005702 0.585052 -0.004844 0.000026 0.000012 34 H 0.000111 -0.000453 -0.004844 0.554318 -0.001766 0.000274 35 O 0.000033 -0.000010 0.000026 -0.001766 8.208802 0.207776 36 H 0.000033 -0.000003 0.000012 0.000274 0.207776 0.497831 Mulliken charges: 1 1 C 0.695412 2 C 0.946388 3 C -0.478591 4 C -0.178071 5 C -0.147456 6 C -0.246021 7 C -0.349262 8 H 0.107025 9 H 0.083723 10 H 0.083985 11 H 0.084527 12 H 0.111447 13 C 0.451567 14 C -0.332368 15 C -0.758623 16 C 1.116655 17 C -0.807439 18 C -0.320540 19 H 0.109920 20 H 0.114213 21 Cl -0.029624 22 H 0.114640 23 H 0.099843 24 C 0.638775 25 C -0.478128 26 C -0.130851 27 C -0.152453 28 C -0.306560 29 C -0.382014 30 H 0.117657 31 H 0.087814 32 H 0.087446 33 H 0.087332 34 H 0.130906 35 O -0.396753 36 H 0.225475 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.695412 2 C 0.946388 3 C -0.367144 4 C -0.093543 5 C -0.063471 6 C -0.162298 7 C -0.242237 13 C 0.451567 14 C -0.232525 15 C -0.643983 16 C 1.116655 17 C -0.693226 18 C -0.210620 21 Cl -0.029624 24 C 0.638775 25 C -0.347222 26 C -0.043519 27 C -0.065006 28 C -0.218746 29 C -0.264358 35 O -0.171278 Electronic spatial extent (au): = 6982.1027 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1165 Y= 1.1934 Z= -0.3254 Tot= 2.4515 Quadrupole moment (field-independent basis, Debye-Ang): XX= -136.0745 YY= -122.7885 ZZ= -124.7044 XY= 1.5225 XZ= -4.0286 YZ= 1.1615 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.2187 YY= 5.0673 ZZ= 3.1514 XY= 1.5225 XZ= -4.0286 YZ= 1.1615 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 47.6521 YYY= -6.0855 ZZZ= 8.2805 XYY= 23.6155 XXY= 15.5847 XXZ= 6.3410 XZZ= -17.1577 YZZ= 0.2653 YYZ= -5.6220 XYZ= 2.5210 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5662.3907 YYYY= -2972.5701 ZZZZ= -870.6288 XXXY= 101.3559 XXXZ= -17.9344 YYYX= -23.8094 YYYZ= -79.2048 ZZZX= -0.6408 ZZZY= 39.5960 XXYY= -1414.0579 XXZZ= -1045.6868 YYZZ= -670.9680 XXYZ= 26.8102 YYXZ= -36.6900 ZZXY= -22.8262 N-N= 1.668415723544D+03 E-N=-6.309489509215D+03 KE= 1.264197345258D+03 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C19H15Cl1O1\BESSELMAN\2 5-Dec-2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C19H1 5OCl UW-Bootcamp (4-chlorophenyl)-diphenylmethanol\\0,1\C,-0.026269753 7,0.0839581805,-0.1868527466\C,0.0349387689,-0.0328516646,1.3448130992 \C,1.031022409,-0.8168780568,1.9311996807\C,1.1447996363,-0.8989633177 ,3.313541806\C,0.2698614985,-0.193810875,4.1347081412\C,-0.7227696501, 0.5898697798,3.5598486726\C,-0.8402475248,0.6673967427,2.1745234497\H, -1.6319726459,1.2679763893,1.7440657656\H,-1.4153670375,1.1386549398,4 .1872485826\H,0.3596564454,-0.2584525043,5.2125630827\H,1.9205440429,- 1.5166963922,3.7507869159\H,1.7119310952,-1.3711384712,1.2995740735\C, 0.9702602856,1.1721914452,-0.637470291\C,1.9452838628,0.8970345647,-1. 5932057702\C,2.8473429933,1.8728488643,-2.0095606542\C,2.7742828579,3. 1421421243,-1.460399932\C,1.8193532281,3.4442894408,-0.4983907663\C,0. 9299716735,2.4585893632,-0.0927372821\H,0.1998856673,2.7032193156,0.66 80301884\H,1.7766748681,4.4355952806,-0.0670927013\Cl,3.9069965252,4.3 830160669,-1.9779085908\H,3.6015773083,1.6429618407,-2.7504954051\H,2. 0205026082,-0.0980626061,-2.0086277544\C,-1.4547783323,0.3282219775,-0 .7019207858\C,-1.7924253765,1.370965195,-1.5633054583\C,-3.0923266,1.4 990112555,-2.0516750831\C,-4.0707323905,0.5837992223,-1.6897978089\C,- 3.7428949158,-0.4677653078,-0.8364448242\C,-2.449894117,-0.5933189592, -0.3490140676\H,-2.2024223348,-1.4132231284,0.3137735788\H,-4.49780996 24,-1.1899992673,-0.5486201714\H,-5.0806830445,0.6842683867,-2.0691639 577\H,-3.3330416147,2.3179587221,-2.7192163586\H,-1.0441165622,2.09184 38552,-1.8629041599\O,0.3970313524,-1.1984588444,-0.6950598712\H,-0.00 46554443,-1.3211863887,-1.5625858284\\Version=ES64L-G16RevC.01\State=1 -A\HF=-1268.7272658\RMSD=5.866e-09\RMSF=6.108e-06\Dipole=-0.9277477,-0 .2618296,-0.0308284\Quadrupole=0.2119369,-3.2975413,3.0856043,-4.24646 64,1.9565739,2.7254257\PG=C01 [X(C19H15Cl1O1)]\\@ The archive entry for this job was punched. STEINBACH'S GUIDELINES FOR SYSTEMS PROGRAMMING: NEVER TEST FOR AN ERROR CONDITION YOU DON'T KNOW HOW TO HANDLE. Job cpu time: 2 days 2 hours 29 minutes 12.6 seconds. Elapsed time: 0 days 4 hours 12 minutes 42.7 seconds. File lengths (MBytes): RWF= 303 Int= 0 D2E= 0 Chk= 41 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 17:41:12 2021. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/672912/Gau-10999.chk" ------------------------------------------------------- C19H15OCl UW-Bootcamp (4-chlorophenyl)-diphenylmethanol ------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0262697537,0.0839581805,-0.1868527466 C,0,0.0349387689,-0.0328516646,1.3448130992 C,0,1.031022409,-0.8168780568,1.9311996807 C,0,1.1447996363,-0.8989633177,3.313541806 C,0,0.2698614985,-0.193810875,4.1347081412 C,0,-0.7227696501,0.5898697798,3.5598486726 C,0,-0.8402475248,0.6673967427,2.1745234497 H,0,-1.6319726459,1.2679763893,1.7440657656 H,0,-1.4153670375,1.1386549398,4.1872485826 H,0,0.3596564454,-0.2584525043,5.2125630827 H,0,1.9205440429,-1.5166963922,3.7507869159 H,0,1.7119310952,-1.3711384712,1.2995740735 C,0,0.9702602856,1.1721914452,-0.637470291 C,0,1.9452838628,0.8970345647,-1.5932057702 C,0,2.8473429933,1.8728488643,-2.0095606542 C,0,2.7742828579,3.1421421243,-1.460399932 C,0,1.8193532281,3.4442894408,-0.4983907663 C,0,0.9299716735,2.4585893632,-0.0927372821 H,0,0.1998856673,2.7032193156,0.6680301884 H,0,1.7766748681,4.4355952806,-0.0670927013 Cl,0,3.9069965252,4.3830160669,-1.9779085908 H,0,3.6015773083,1.6429618407,-2.7504954051 H,0,2.0205026082,-0.0980626061,-2.0086277544 C,0,-1.4547783323,0.3282219775,-0.7019207858 C,0,-1.7924253765,1.370965195,-1.5633054583 C,0,-3.0923266,1.4990112555,-2.0516750831 C,0,-4.0707323905,0.5837992223,-1.6897978089 C,0,-3.7428949158,-0.4677653078,-0.8364448242 C,0,-2.449894117,-0.5933189592,-0.3490140676 H,0,-2.2024223348,-1.4132231284,0.3137735788 H,0,-4.4978099624,-1.1899992673,-0.5486201714 H,0,-5.0806830445,0.6842683867,-2.0691639577 H,0,-3.3330416147,2.3179587221,-2.7192163586 H,0,-1.0441165622,2.0918438552,-1.8629041599 O,0,0.3970313524,-1.1984588444,-0.6950598712 H,0,-0.0046554443,-1.3211863887,-1.5625858284 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5373 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.5428 calculate D2E/DX2 analytically ! ! R3 R(1,24) 1.538 calculate D2E/DX2 analytically ! ! R4 R(1,35) 1.4429 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3967 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3945 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3894 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.0816 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3918 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0838 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3892 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.0835 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3925 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0837 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.083 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.3928 calculate D2E/DX2 analytically ! ! R17 R(13,18) 1.3976 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.3926 calculate D2E/DX2 analytically ! ! R19 R(14,23) 1.0809 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.3849 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.082 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.3888 calculate D2E/DX2 analytically ! ! R23 R(16,21) 1.758 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.3882 calculate D2E/DX2 analytically ! ! R25 R(17,20) 1.0819 calculate D2E/DX2 analytically ! ! R26 R(18,19) 1.0824 calculate D2E/DX2 analytically ! ! R27 R(24,25) 1.394 calculate D2E/DX2 analytically ! ! R28 R(24,29) 1.4014 calculate D2E/DX2 analytically ! ! R29 R(25,26) 1.3945 calculate D2E/DX2 analytically ! ! R30 R(25,34) 1.0814 calculate D2E/DX2 analytically ! ! R31 R(26,27) 1.3877 calculate D2E/DX2 analytically ! ! R32 R(26,33) 1.0836 calculate D2E/DX2 analytically ! ! R33 R(27,28) 1.3934 calculate D2E/DX2 analytically ! ! R34 R(27,32) 1.0835 calculate D2E/DX2 analytically ! ! R35 R(28,29) 1.3875 calculate D2E/DX2 analytically ! ! R36 R(28,31) 1.0837 calculate D2E/DX2 analytically ! ! R37 R(29,30) 1.0829 calculate D2E/DX2 analytically ! ! R38 R(35,36) 0.9639 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 108.5945 calculate D2E/DX2 analytically ! ! A2 A(2,1,24) 112.5008 calculate D2E/DX2 analytically ! ! A3 A(2,1,35) 105.7652 calculate D2E/DX2 analytically ! ! A4 A(13,1,24) 112.9591 calculate D2E/DX2 analytically ! ! A5 A(13,1,35) 109.5437 calculate D2E/DX2 analytically ! ! A6 A(24,1,35) 107.1976 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.2973 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 121.9812 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 118.6631 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.6145 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 119.4372 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 119.9456 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.3701 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 119.5823 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 120.0476 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.3962 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 120.3048 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 120.2986 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.2233 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 120.1814 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 119.5937 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 120.7319 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 120.0522 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 119.2091 calculate D2E/DX2 analytically ! ! A25 A(1,13,14) 120.8802 calculate D2E/DX2 analytically ! ! A26 A(1,13,18) 121.1163 calculate D2E/DX2 analytically ! ! A27 A(14,13,18) 118.0015 calculate D2E/DX2 analytically ! ! A28 A(13,14,15) 121.3457 calculate D2E/DX2 analytically ! ! A29 A(13,14,23) 119.6238 calculate D2E/DX2 analytically ! ! A30 A(15,14,23) 119.0186 calculate D2E/DX2 analytically ! ! A31 A(14,15,16) 119.3072 calculate D2E/DX2 analytically ! ! A32 A(14,15,22) 120.4908 calculate D2E/DX2 analytically ! ! A33 A(16,15,22) 120.2012 calculate D2E/DX2 analytically ! ! A34 A(15,16,17) 120.6875 calculate D2E/DX2 analytically ! ! A35 A(15,16,21) 119.7481 calculate D2E/DX2 analytically ! ! A36 A(17,16,21) 119.5634 calculate D2E/DX2 analytically ! ! A37 A(16,17,18) 119.2397 calculate D2E/DX2 analytically ! ! A38 A(16,17,20) 120.1734 calculate D2E/DX2 analytically ! ! A39 A(18,17,20) 120.5854 calculate D2E/DX2 analytically ! ! A40 A(13,18,17) 121.413 calculate D2E/DX2 analytically ! ! A41 A(13,18,19) 120.0939 calculate D2E/DX2 analytically ! ! A42 A(17,18,19) 118.4915 calculate D2E/DX2 analytically ! ! A43 A(1,24,25) 123.4139 calculate D2E/DX2 analytically ! ! A44 A(1,24,29) 118.082 calculate D2E/DX2 analytically ! ! A45 A(25,24,29) 118.3907 calculate D2E/DX2 analytically ! ! A46 A(24,25,26) 120.7212 calculate D2E/DX2 analytically ! ! A47 A(24,25,34) 120.1475 calculate D2E/DX2 analytically ! ! A48 A(26,25,34) 119.1311 calculate D2E/DX2 analytically ! ! A49 A(25,26,27) 120.3528 calculate D2E/DX2 analytically ! ! A50 A(25,26,33) 119.4856 calculate D2E/DX2 analytically ! ! A51 A(27,26,33) 120.1614 calculate D2E/DX2 analytically ! ! A52 A(26,27,28) 119.4416 calculate D2E/DX2 analytically ! ! A53 A(26,27,32) 120.3121 calculate D2E/DX2 analytically ! ! A54 A(28,27,32) 120.2462 calculate D2E/DX2 analytically ! ! A55 A(27,28,29) 120.1785 calculate D2E/DX2 analytically ! ! A56 A(27,28,31) 120.1148 calculate D2E/DX2 analytically ! ! A57 A(29,28,31) 119.7065 calculate D2E/DX2 analytically ! ! A58 A(24,29,28) 120.9128 calculate D2E/DX2 analytically ! ! A59 A(24,29,30) 119.321 calculate D2E/DX2 analytically ! ! A60 A(28,29,30) 119.7662 calculate D2E/DX2 analytically ! ! A61 A(1,35,36) 107.9334 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) -83.1828 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,7) 93.9991 calculate D2E/DX2 analytically ! ! D3 D(24,1,2,3) 151.0262 calculate D2E/DX2 analytically ! ! D4 D(24,1,2,7) -31.7919 calculate D2E/DX2 analytically ! ! D5 D(35,1,2,3) 34.3157 calculate D2E/DX2 analytically ! ! D6 D(35,1,2,7) -148.5024 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,14) 125.914 calculate D2E/DX2 analytically ! ! D8 D(2,1,13,18) -53.5546 calculate D2E/DX2 analytically ! ! D9 D(24,1,13,14) -108.5627 calculate D2E/DX2 analytically ! ! D10 D(24,1,13,18) 71.9687 calculate D2E/DX2 analytically ! ! D11 D(35,1,13,14) 10.8512 calculate D2E/DX2 analytically ! ! D12 D(35,1,13,18) -168.6174 calculate D2E/DX2 analytically ! ! D13 D(2,1,24,25) 127.6791 calculate D2E/DX2 analytically ! ! D14 D(2,1,24,29) -56.2603 calculate D2E/DX2 analytically ! ! D15 D(13,1,24,25) 4.2903 calculate D2E/DX2 analytically ! ! D16 D(13,1,24,29) -179.6491 calculate D2E/DX2 analytically ! ! D17 D(35,1,24,25) -116.4685 calculate D2E/DX2 analytically ! ! D18 D(35,1,24,29) 59.592 calculate D2E/DX2 analytically ! ! D19 D(2,1,35,36) 153.5809 calculate D2E/DX2 analytically ! ! D20 D(13,1,35,36) -89.5596 calculate D2E/DX2 analytically ! ! D21 D(24,1,35,36) 33.3395 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) 177.4134 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,12) -3.1806 calculate D2E/DX2 analytically ! ! D24 D(7,2,3,4) 0.1375 calculate D2E/DX2 analytically ! ! D25 D(7,2,3,12) 179.5435 calculate D2E/DX2 analytically ! ! D26 D(1,2,7,6) -177.0564 calculate D2E/DX2 analytically ! ! D27 D(1,2,7,8) 3.8979 calculate D2E/DX2 analytically ! ! D28 D(3,2,7,6) 0.1427 calculate D2E/DX2 analytically ! ! D29 D(3,2,7,8) -178.9029 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,5) -0.3329 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,11) 179.6649 calculate D2E/DX2 analytically ! ! D32 D(12,3,4,5) -179.7358 calculate D2E/DX2 analytically ! ! D33 D(12,3,4,11) 0.2619 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) 0.244 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,10) -179.9892 calculate D2E/DX2 analytically ! ! D36 D(11,4,5,6) -179.7537 calculate D2E/DX2 analytically ! ! D37 D(11,4,5,10) 0.0131 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,7) 0.0352 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,9) 179.5614 calculate D2E/DX2 analytically ! ! D40 D(10,5,6,7) -179.7316 calculate D2E/DX2 analytically ! ! D41 D(10,5,6,9) -0.2054 calculate D2E/DX2 analytically ! ! D42 D(5,6,7,2) -0.2301 calculate D2E/DX2 analytically ! ! D43 D(5,6,7,8) 178.8235 calculate D2E/DX2 analytically ! ! D44 D(9,6,7,2) -179.759 calculate D2E/DX2 analytically ! ! D45 D(9,6,7,8) -0.7054 calculate D2E/DX2 analytically ! ! D46 D(1,13,14,15) 179.8291 calculate D2E/DX2 analytically ! ! D47 D(1,13,14,23) -1.4352 calculate D2E/DX2 analytically ! ! D48 D(18,13,14,15) -0.6862 calculate D2E/DX2 analytically ! ! D49 D(18,13,14,23) 178.0495 calculate D2E/DX2 analytically ! ! D50 D(1,13,18,17) -179.6799 calculate D2E/DX2 analytically ! ! D51 D(1,13,18,19) 0.8037 calculate D2E/DX2 analytically ! ! D52 D(14,13,18,17) 0.8366 calculate D2E/DX2 analytically ! ! D53 D(14,13,18,19) -178.6797 calculate D2E/DX2 analytically ! ! D54 D(13,14,15,16) 0.0938 calculate D2E/DX2 analytically ! ! D55 D(13,14,15,22) 179.7838 calculate D2E/DX2 analytically ! ! D56 D(23,14,15,16) -178.6494 calculate D2E/DX2 analytically ! ! D57 D(23,14,15,22) 1.0407 calculate D2E/DX2 analytically ! ! D58 D(14,15,16,17) 0.3764 calculate D2E/DX2 analytically ! ! D59 D(14,15,16,21) -179.9827 calculate D2E/DX2 analytically ! ! D60 D(22,15,16,17) -179.3145 calculate D2E/DX2 analytically ! ! D61 D(22,15,16,21) 0.3263 calculate D2E/DX2 analytically ! ! D62 D(15,16,17,18) -0.2306 calculate D2E/DX2 analytically ! ! D63 D(15,16,17,20) 179.3318 calculate D2E/DX2 analytically ! ! D64 D(21,16,17,18) -179.8721 calculate D2E/DX2 analytically ! ! D65 D(21,16,17,20) -0.3097 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,13) -0.3902 calculate D2E/DX2 analytically ! ! D67 D(16,17,18,19) 179.1337 calculate D2E/DX2 analytically ! ! D68 D(20,17,18,13) -179.9507 calculate D2E/DX2 analytically ! ! D69 D(20,17,18,19) -0.4268 calculate D2E/DX2 analytically ! ! D70 D(1,24,25,26) 176.6 calculate D2E/DX2 analytically ! ! D71 D(1,24,25,34) -3.2764 calculate D2E/DX2 analytically ! ! D72 D(29,24,25,26) 0.5509 calculate D2E/DX2 analytically ! ! D73 D(29,24,25,34) -179.3255 calculate D2E/DX2 analytically ! ! D74 D(1,24,29,28) -176.7022 calculate D2E/DX2 analytically ! ! D75 D(1,24,29,30) 3.3173 calculate D2E/DX2 analytically ! ! D76 D(25,24,29,28) -0.4398 calculate D2E/DX2 analytically ! ! D77 D(25,24,29,30) 179.5796 calculate D2E/DX2 analytically ! ! D78 D(24,25,26,27) -0.248 calculate D2E/DX2 analytically ! ! D79 D(24,25,26,33) 179.9269 calculate D2E/DX2 analytically ! ! D80 D(34,25,26,27) 179.6297 calculate D2E/DX2 analytically ! ! D81 D(34,25,26,33) -0.1954 calculate D2E/DX2 analytically ! ! D82 D(25,26,27,28) -0.1791 calculate D2E/DX2 analytically ! ! D83 D(25,26,27,32) 179.9624 calculate D2E/DX2 analytically ! ! D84 D(33,26,27,28) 179.6448 calculate D2E/DX2 analytically ! ! D85 D(33,26,27,32) -0.2137 calculate D2E/DX2 analytically ! ! D86 D(26,27,28,29) 0.2901 calculate D2E/DX2 analytically ! ! D87 D(26,27,28,31) -179.8588 calculate D2E/DX2 analytically ! ! D88 D(32,27,28,29) -179.8513 calculate D2E/DX2 analytically ! ! D89 D(32,27,28,31) -0.0001 calculate D2E/DX2 analytically ! ! D90 D(27,28,29,24) 0.0228 calculate D2E/DX2 analytically ! ! D91 D(27,28,29,30) -179.9968 calculate D2E/DX2 analytically ! ! D92 D(31,28,29,24) -179.829 calculate D2E/DX2 analytically ! ! D93 D(31,28,29,30) 0.1514 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 -0.026270 0.083958 -0.186853 2 6 0 0.034939 -0.032852 1.344813 3 6 0 1.031022 -0.816878 1.931200 4 6 0 1.144800 -0.898963 3.313542 5 6 0 0.269861 -0.193811 4.134708 6 6 0 -0.722770 0.589870 3.559849 7 6 0 -0.840248 0.667397 2.174523 8 1 0 -1.631973 1.267976 1.744066 9 1 0 -1.415367 1.138655 4.187249 10 1 0 0.359656 -0.258453 5.212563 11 1 0 1.920544 -1.516696 3.750787 12 1 0 1.711931 -1.371138 1.299574 13 6 0 0.970260 1.172191 -0.637470 14 6 0 1.945284 0.897035 -1.593206 15 6 0 2.847343 1.872849 -2.009561 16 6 0 2.774283 3.142142 -1.460400 17 6 0 1.819353 3.444289 -0.498391 18 6 0 0.929972 2.458589 -0.092737 19 1 0 0.199886 2.703219 0.668030 20 1 0 1.776675 4.435595 -0.067093 21 17 0 3.906997 4.383016 -1.977909 22 1 0 3.601577 1.642962 -2.750495 23 1 0 2.020503 -0.098063 -2.008628 24 6 0 -1.454778 0.328222 -0.701921 25 6 0 -1.792425 1.370965 -1.563305 26 6 0 -3.092327 1.499011 -2.051675 27 6 0 -4.070732 0.583799 -1.689798 28 6 0 -3.742895 -0.467765 -0.836445 29 6 0 -2.449894 -0.593319 -0.349014 30 1 0 -2.202422 -1.413223 0.313774 31 1 0 -4.497810 -1.189999 -0.548620 32 1 0 -5.080683 0.684268 -2.069164 33 1 0 -3.333042 2.317959 -2.719216 34 1 0 -1.044117 2.091844 -1.862904 35 8 0 0.397031 -1.198459 -0.695060 36 1 0 -0.004655 -1.321186 -1.562586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537333 0.000000 3 C 2.532887 1.396685 0.000000 4 C 3.819725 2.420296 1.389443 0.000000 5 C 4.340592 2.804391 2.413095 1.391787 0.000000 6 C 3.844324 2.422455 2.776189 2.401064 1.389221 7 C 2.564967 1.394532 2.400818 2.773312 2.411710 8 H 2.776441 2.151778 3.387208 3.856079 3.386586 9 H 4.709006 3.399302 3.859882 3.386695 2.149005 10 H 5.424009 3.887908 3.395573 2.152437 1.083519 11 H 4.675167 3.397942 2.142870 1.083770 2.149924 12 H 2.710740 2.146011 1.081569 2.144913 3.391703 13 C 1.542848 2.501280 3.249331 4.464375 5.013004 14 C 2.554593 3.625750 4.024277 5.286072 6.066793 15 C 3.844482 4.774216 5.105217 6.238350 6.976140 16 C 4.337915 5.045177 5.496885 6.463456 6.978964 17 C 3.846454 4.321116 4.968091 5.818049 6.091166 18 C 2.561665 3.012460 3.851651 4.787698 5.034110 19 H 2.764507 2.823354 3.831119 4.568076 4.518356 20 H 4.711868 4.999414 5.669008 6.347084 6.430942 21 Cl 6.095930 6.747829 7.112753 7.970476 8.458143 22 H 4.707869 5.683380 5.880207 7.019237 7.866390 23 H 2.746138 3.897728 4.125289 5.452870 6.388622 24 C 1.538050 2.557098 3.797866 4.938393 5.161384 25 C 2.582695 3.710406 4.997007 6.128907 6.258507 26 C 3.857544 4.864414 6.182931 7.244934 7.241636 27 C 4.343543 5.142534 6.411039 7.377924 7.305498 28 C 3.813092 4.383955 5.529197 6.426343 6.394500 29 C 2.521697 3.059014 4.167269 5.140969 5.259320 30 H 2.688460 2.823872 3.664268 4.524043 4.711549 31 H 4.663530 5.046770 6.070973 6.843978 6.756970 32 H 5.426837 6.191857 7.457164 8.380739 8.239380 33 H 4.726348 5.778056 7.106239 8.172749 8.140404 34 H 2.806558 3.996016 5.211726 6.366465 6.551497 35 O 1.442932 2.377148 2.728514 4.088734 4.934790 36 H 1.966606 3.180305 3.678790 5.027538 5.814249 6 7 8 9 10 6 C 0.000000 7 C 1.392457 0.000000 8 H 2.140922 1.082967 0.000000 9 H 1.083737 2.145672 2.456173 0.000000 10 H 2.150061 3.395092 4.281010 2.480703 0.000000 11 H 3.385437 3.857051 4.939808 4.285988 2.481197 12 H 3.857741 3.381535 4.283012 4.941429 4.286980 13 C 4.563215 3.382317 3.528811 5.382402 6.053302 14 C 5.810923 4.691237 4.906296 6.690740 7.082927 15 C 6.738699 5.705962 5.875360 7.557128 7.930328 16 C 6.629206 5.692263 5.761613 7.311844 7.869110 17 C 5.574891 4.682850 4.655814 6.142848 6.961035 18 C 4.423240 3.388586 3.369713 5.055801 5.987803 19 H 3.698669 2.737877 2.563880 4.176338 5.426768 20 H 5.847352 5.106118 4.993294 6.257665 7.205331 21 Cl 8.154106 7.320167 7.364560 8.767132 9.264434 22 H 7.722009 6.703532 6.908816 8.576500 8.805437 23 H 6.245536 5.125288 5.411963 7.191909 7.411460 24 C 4.332087 2.960848 2.626288 4.956040 6.214296 25 C 5.291595 3.920844 3.312862 5.767583 7.293754 26 C 6.158777 4.860473 4.073532 6.470411 8.232498 27 C 6.226370 5.037460 4.266974 6.472905 8.245018 28 C 5.437568 4.333576 3.758700 5.765021 7.311993 29 C 4.434197 3.247862 2.917944 4.964641 6.239940 30 H 4.091303 3.105944 3.091922 4.704822 5.647644 31 H 5.856482 4.923738 4.417134 6.111672 7.593023 32 H 7.119417 5.999205 5.174460 7.265240 9.138357 33 H 7.016158 5.734725 4.890500 7.264124 9.120693 34 H 5.636084 4.286191 3.746273 6.136020 7.586614 35 O 4.749349 3.639613 4.018643 5.708224 5.982058 36 H 5.514269 4.314935 4.503984 6.411047 6.867661 11 12 13 14 15 11 H 0.000000 12 H 2.464376 0.000000 13 C 5.233542 3.281881 0.000000 14 C 5.863870 3.683373 1.392772 0.000000 15 C 6.747561 4.771057 2.428372 1.392579 0.000000 16 C 7.042025 5.395901 2.795070 2.396953 1.384926 17 C 6.532774 5.141261 2.429554 2.775425 2.410357 18 C 5.617545 4.149314 1.397561 2.391802 2.773737 19 H 5.501976 4.391528 2.154496 3.379631 3.855910 20 H 7.072954 5.965746 3.409610 3.857313 3.389274 21 Cl 8.459938 6.976425 4.553086 4.018505 2.724850 22 H 7.421320 5.390605 3.407393 2.153842 1.081990 23 H 5.932400 3.558109 2.143975 1.080949 2.137325 24 C 5.884142 4.113618 2.568511 3.560668 4.754371 25 C 7.096782 5.291099 2.920465 3.767755 4.688121 26 C 8.239656 6.522999 4.314093 5.094123 5.951571 27 C 8.361067 6.796861 5.183166 6.024940 7.044407 28 C 7.363253 5.927376 4.994285 5.898368 7.091256 29 C 6.063145 4.543527 3.859753 4.804868 6.074547 30 H 5.368670 4.036798 4.201803 5.116378 6.457266 31 H 7.732199 6.481475 5.957150 6.852761 8.091147 32 H 9.366603 7.855743 6.237125 7.045283 8.016849 33 H 9.174186 7.430469 4.915776 5.581008 6.236897 34 H 7.302349 5.439606 2.530842 3.230607 3.900375 35 O 4.710405 2.395275 2.439650 2.755875 4.143051 36 H 5.654781 3.337832 2.832531 2.953592 4.305292 16 17 18 19 20 16 C 0.000000 17 C 1.388757 0.000000 18 C 2.395669 1.388222 0.000000 19 H 3.369034 2.128943 1.082422 0.000000 20 H 2.146986 1.081909 2.150841 2.455157 0.000000 21 Cl 1.758017 2.725516 4.014968 4.854419 2.862211 22 H 2.143899 3.390144 3.855697 4.937810 4.281322 23 H 3.371597 3.856104 3.375850 4.280926 4.937921 24 C 5.135990 4.524515 3.255242 3.202388 5.264581 25 C 4.899233 4.298565 3.279778 3.274609 4.936506 26 C 6.120996 5.506487 4.575709 4.436843 6.022397 27 C 7.311086 6.655446 5.574270 5.318785 7.187606 28 C 7.476253 6.808602 5.563482 5.278646 7.422971 29 C 6.517735 5.878016 4.561065 4.350043 6.575207 30 H 6.976148 6.358437 4.996807 4.779297 7.084275 31 H 8.513643 7.834903 6.555978 6.221393 8.440873 32 H 8.253013 7.595758 6.571335 6.281146 8.068711 33 H 6.289937 5.722575 5.009137 4.909525 6.134113 34 H 3.980617 3.448255 2.676755 2.885646 4.083500 35 O 5.007783 4.859711 3.744438 4.137629 5.834409 36 H 5.258730 5.212416 4.161813 4.605793 6.208879 21 22 23 24 25 21 Cl 0.000000 22 H 2.863227 0.000000 23 H 4.862085 2.466035 0.000000 24 C 6.842377 5.611767 3.737215 0.000000 25 C 6.459702 5.529798 4.110325 1.394024 0.000000 26 C 7.570565 6.731822 5.356633 2.423664 1.394505 27 C 8.840883 7.817368 6.137567 2.807924 2.413776 28 C 9.129833 7.877819 5.893000 2.426349 2.777335 29 C 8.235731 6.883921 4.794168 1.401441 2.401079 30 H 8.727726 7.239919 4.995627 2.150172 3.382784 31 H 10.185388 8.858555 6.768482 3.404194 3.860988 32 H 9.719437 8.761561 7.144406 3.891440 3.397070 33 H 7.565193 6.967463 5.916294 3.399472 2.146258 34 H 5.456759 4.750977 3.769458 2.151020 1.081384 35 O 6.717025 4.750537 2.360507 2.400000 3.485615 36 H 6.929029 4.816868 2.407540 2.358845 3.231687 26 27 28 29 30 26 C 0.000000 27 C 1.387749 0.000000 28 C 2.401715 1.393369 0.000000 29 C 2.773016 2.410482 1.387517 0.000000 30 H 3.855955 3.390130 2.142417 1.082946 0.000000 31 H 3.386050 2.151986 1.083680 2.142389 2.462185 32 H 2.148877 1.083519 2.153243 3.392963 4.285119 33 H 1.083619 2.147370 3.387192 3.856598 4.939539 34 H 2.140619 3.385937 3.858578 3.387945 4.285451 35 O 4.614365 4.911910 4.206292 2.931028 2.796610 36 H 4.210277 4.492008 3.902569 2.825197 2.891258 31 32 33 34 35 31 H 0.000000 32 H 2.482876 0.000000 33 H 4.286484 2.479065 0.000000 34 H 4.942250 4.279916 2.454298 0.000000 35 O 4.897039 5.952997 5.511429 3.777150 0.000000 36 H 4.608012 5.481289 5.065504 3.580425 0.963855 36 36 H 0.000000 Stoichiometry C19H15ClO Framework group C1[X(C19H15ClO)] Deg. of freedom 102 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 0.708544 0.003714 0.733994 2 6 0 1.280509 -1.315399 0.189762 3 6 0 1.168535 -2.477045 0.957077 4 6 0 1.627774 -3.694290 0.469259 5 6 0 2.200792 -3.774018 -0.796586 6 6 0 2.314519 -2.623791 -1.567287 7 6 0 1.859486 -1.402973 -1.075874 8 1 0 1.973723 -0.513323 -1.682744 9 1 0 2.765066 -2.669992 -2.551847 10 1 0 2.558407 -4.723836 -1.176020 11 1 0 1.537435 -4.584277 1.081075 12 1 0 0.728279 -2.422170 1.943462 13 6 0 -0.801747 0.050822 0.422253 14 6 0 -1.733943 0.269455 1.433699 15 6 0 -3.099064 0.317334 1.162725 16 6 0 -3.538385 0.142009 -0.138920 17 6 0 -2.633840 -0.087404 -1.167421 18 6 0 -1.276769 -0.135054 -0.878893 19 1 0 -0.583500 -0.328744 -1.687286 20 1 0 -2.986937 -0.233968 -2.179531 21 17 0 -5.259135 0.200679 -0.494168 22 1 0 -3.811449 0.484586 1.959742 23 1 0 -1.397610 0.384890 2.454486 24 6 0 1.467810 1.234743 0.210852 25 6 0 0.841542 2.321993 -0.396585 26 6 0 1.576799 3.440678 -0.787207 27 6 0 2.946774 3.489801 -0.571334 28 6 0 3.582363 2.412737 0.043024 29 6 0 2.850618 1.298967 0.429378 30 1 0 3.351407 0.465634 0.906389 31 1 0 4.651301 2.440503 0.218983 32 1 0 3.517514 4.359085 -0.875660 33 1 0 1.069707 4.274161 -1.258794 34 1 0 -0.225927 2.307206 -0.568869 35 8 0 0.905279 -0.043523 2.162670 36 1 0 0.961743 0.863217 2.484618 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3633135 0.2082663 0.1554078 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 707 symmetry adapted cartesian basis functions of A symmetry. There are 665 symmetry adapted basis functions of A symmetry. 665 basis functions, 1019 primitive gaussians, 707 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1668.4157235438 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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. One-electron integrals computed using PRISM. NBasis= 665 RedAO= T EigKep= 1.05D-06 NBF= 665 NBsUse= 660 1.00D-06 EigRej= 8.51D-07 NBFU= 660 Initial guess from the checkpoint file: "/scratch/webmo-13362/672912/Gau-10999.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. SCF Done: E(RB3LYP) = -1268.72726581 A.U. after 1 cycles NFock= 1 Conv=0.44D-08 -V/T= 2.0036 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 660 NBasis= 665 NAE= 77 NBE= 77 NFC= 0 NFV= 0 NROrb= 660 NOA= 77 NOB= 77 NVA= 583 NVB= 583 **** Warning!!: The largest alpha MO coefficient is 0.15544117D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 37 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=111111111111111111111111111111111111 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 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 4.49D-14 1.00D-09 XBig12= 2.97D+02 6.37D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.49D-14 1.00D-09 XBig12= 6.68D+01 1.20D+00. 108 vectors produced by pass 2 Test12= 4.49D-14 1.00D-09 XBig12= 6.90D-01 7.00D-02. 108 vectors produced by pass 3 Test12= 4.49D-14 1.00D-09 XBig12= 3.47D-03 3.09D-03. 108 vectors produced by pass 4 Test12= 4.49D-14 1.00D-09 XBig12= 1.27D-05 2.75D-04. 107 vectors produced by pass 5 Test12= 4.49D-14 1.00D-09 XBig12= 2.56D-08 1.20D-05. 43 vectors produced by pass 6 Test12= 4.49D-14 1.00D-09 XBig12= 3.84D-11 3.49D-07. 3 vectors produced by pass 7 Test12= 4.49D-14 1.00D-09 XBig12= 5.65D-14 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 693 with 111 vectors. Isotropic polarizability for W= 0.000000 237.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -101.55433 -19.13735 -10.26082 -10.23950 -10.19552 Alpha occ. eigenvalues -- -10.19399 -10.19007 -10.18936 -10.18836 -10.18755 Alpha occ. eigenvalues -- -10.18574 -10.18516 -10.18481 -10.18451 -10.18417 Alpha occ. eigenvalues -- -10.18368 -10.17772 -10.17717 -10.17629 -10.17573 Alpha occ. eigenvalues -- -10.17362 -9.46862 -7.23306 -7.22359 -7.22325 Alpha occ. eigenvalues -- -1.04328 -0.89849 -0.87583 -0.86430 -0.84628 Alpha occ. eigenvalues -- -0.79674 -0.76610 -0.76158 -0.75818 -0.75121 Alpha occ. eigenvalues -- -0.74396 -0.68117 -0.63102 -0.62411 -0.62166 Alpha occ. eigenvalues -- -0.60666 -0.60319 -0.58066 -0.54334 -0.53438 Alpha occ. eigenvalues -- -0.52262 -0.50022 -0.48301 -0.47716 -0.46682 Alpha occ. eigenvalues -- -0.46101 -0.45590 -0.44878 -0.44507 -0.44026 Alpha occ. eigenvalues -- -0.43492 -0.43045 -0.42630 -0.40391 -0.39502 Alpha occ. eigenvalues -- -0.38220 -0.37709 -0.37296 -0.36832 -0.36054 Alpha occ. eigenvalues -- -0.35567 -0.35368 -0.34377 -0.33008 -0.31765 Alpha occ. eigenvalues -- -0.30214 -0.27461 -0.26951 -0.26563 -0.26095 Alpha occ. eigenvalues -- -0.25693 -0.24541 Alpha virt. eigenvalues -- -0.03681 -0.03432 -0.03001 -0.02494 -0.01463 Alpha virt. eigenvalues -- -0.01009 -0.00601 0.00562 0.00802 0.01198 Alpha virt. eigenvalues -- 0.01268 0.02287 0.02444 0.03157 0.03566 Alpha virt. eigenvalues -- 0.03756 0.04732 0.04854 0.05232 0.05660 Alpha virt. eigenvalues -- 0.06170 0.06273 0.06987 0.07325 0.07987 Alpha virt. eigenvalues -- 0.08586 0.08853 0.09095 0.09532 0.09766 Alpha virt. eigenvalues -- 0.09916 0.10750 0.10979 0.11076 0.11795 Alpha virt. eigenvalues -- 0.11941 0.12384 0.12525 0.12655 0.13211 Alpha virt. eigenvalues -- 0.13254 0.13695 0.13835 0.14204 0.14750 Alpha virt. eigenvalues -- 0.15082 0.15312 0.15584 0.15958 0.16087 Alpha virt. eigenvalues -- 0.16599 0.16870 0.17006 0.17348 0.17665 Alpha virt. eigenvalues -- 0.17917 0.18334 0.18774 0.18958 0.19189 Alpha virt. eigenvalues -- 0.19719 0.20033 0.20212 0.20405 0.20582 Alpha virt. eigenvalues -- 0.20699 0.20983 0.21147 0.21275 0.21750 Alpha virt. eigenvalues -- 0.21967 0.22176 0.22499 0.22802 0.22948 Alpha virt. eigenvalues -- 0.23496 0.23757 0.23948 0.24072 0.24745 Alpha virt. eigenvalues -- 0.24935 0.25079 0.25373 0.25654 0.25907 Alpha virt. eigenvalues -- 0.26111 0.26251 0.26522 0.26709 0.26965 Alpha virt. eigenvalues -- 0.27363 0.27939 0.28712 0.28980 0.29235 Alpha virt. eigenvalues -- 0.29991 0.30123 0.30455 0.30879 0.31208 Alpha virt. eigenvalues -- 0.31837 0.32039 0.32512 0.32731 0.33144 Alpha virt. eigenvalues -- 0.33884 0.34159 0.34720 0.35018 0.35793 Alpha virt. eigenvalues -- 0.36142 0.36935 0.37441 0.38163 0.38721 Alpha virt. eigenvalues -- 0.39366 0.41034 0.41554 0.42796 0.43561 Alpha virt. eigenvalues -- 0.43891 0.44204 0.45590 0.46231 0.46654 Alpha virt. eigenvalues -- 0.47140 0.47363 0.47564 0.48684 0.49048 Alpha virt. eigenvalues -- 0.49759 0.50115 0.50501 0.50649 0.50930 Alpha virt. eigenvalues -- 0.51297 0.51639 0.52178 0.52750 0.53315 Alpha virt. eigenvalues -- 0.53742 0.54143 0.54807 0.55206 0.55830 Alpha virt. eigenvalues -- 0.56265 0.56481 0.57579 0.57924 0.58338 Alpha virt. eigenvalues -- 0.58995 0.59327 0.60205 0.61026 0.61061 Alpha virt. eigenvalues -- 0.61605 0.62199 0.62693 0.63052 0.63619 Alpha virt. eigenvalues -- 0.63959 0.64283 0.64588 0.64805 0.65024 Alpha virt. eigenvalues -- 0.65306 0.66124 0.66328 0.66685 0.67182 Alpha virt. eigenvalues -- 0.67678 0.68008 0.68131 0.68779 0.69555 Alpha virt. eigenvalues -- 0.69801 0.70402 0.70535 0.70921 0.71475 Alpha virt. eigenvalues -- 0.72238 0.72380 0.72948 0.73638 0.74151 Alpha virt. eigenvalues -- 0.74296 0.75127 0.76023 0.76463 0.76762 Alpha virt. eigenvalues -- 0.77121 0.77463 0.77719 0.78121 0.78329 Alpha virt. eigenvalues -- 0.78663 0.79133 0.79772 0.80087 0.80377 Alpha virt. eigenvalues -- 0.80561 0.81033 0.81195 0.81661 0.81961 Alpha virt. eigenvalues -- 0.82445 0.82970 0.83169 0.83647 0.83939 Alpha virt. eigenvalues -- 0.84652 0.84665 0.85094 0.86012 0.86178 Alpha virt. eigenvalues -- 0.87142 0.87417 0.89222 0.89869 0.90715 Alpha virt. eigenvalues -- 0.91486 0.92915 0.93243 0.94045 0.95250 Alpha virt. eigenvalues -- 0.95452 0.96402 0.97378 0.98579 0.99285 Alpha virt. eigenvalues -- 1.00565 1.01745 1.02274 1.02950 1.04954 Alpha virt. eigenvalues -- 1.06042 1.06509 1.07029 1.08641 1.08873 Alpha virt. eigenvalues -- 1.10359 1.11127 1.12609 1.13132 1.13295 Alpha virt. eigenvalues -- 1.15690 1.16244 1.18254 1.18546 1.19317 Alpha virt. eigenvalues -- 1.19718 1.20407 1.20655 1.21477 1.22574 Alpha virt. eigenvalues -- 1.23037 1.23771 1.23951 1.25110 1.25737 Alpha virt. eigenvalues -- 1.26673 1.27108 1.27540 1.28586 1.29180 Alpha virt. eigenvalues -- 1.30636 1.31078 1.32053 1.32842 1.33584 Alpha virt. eigenvalues -- 1.34183 1.34631 1.34862 1.35380 1.35691 Alpha virt. eigenvalues -- 1.36377 1.37177 1.37268 1.38349 1.38422 Alpha virt. eigenvalues -- 1.39513 1.40051 1.40335 1.40824 1.42238 Alpha virt. eigenvalues -- 1.42791 1.44801 1.46678 1.47822 1.49023 Alpha virt. eigenvalues -- 1.49651 1.50244 1.51245 1.52531 1.52887 Alpha virt. eigenvalues -- 1.54976 1.55697 1.56185 1.56757 1.57572 Alpha virt. eigenvalues -- 1.58188 1.59394 1.60109 1.61241 1.62168 Alpha virt. eigenvalues -- 1.62506 1.63453 1.64968 1.65958 1.66508 Alpha virt. eigenvalues -- 1.67692 1.68239 1.68891 1.70290 1.71320 Alpha virt. eigenvalues -- 1.72698 1.74631 1.75932 1.77221 1.78388 Alpha virt. eigenvalues -- 1.79762 1.80492 1.81018 1.82540 1.84151 Alpha virt. eigenvalues -- 1.84441 1.85855 1.87679 1.88385 1.91889 Alpha virt. eigenvalues -- 1.93759 1.95118 1.96401 1.98665 1.99120 Alpha virt. eigenvalues -- 2.01567 2.02781 2.04011 2.05776 2.11041 Alpha virt. eigenvalues -- 2.15046 2.15427 2.18840 2.20327 2.22524 Alpha virt. eigenvalues -- 2.24095 2.24813 2.26028 2.29486 2.30707 Alpha virt. eigenvalues -- 2.34148 2.34613 2.35256 2.35919 2.36526 Alpha virt. eigenvalues -- 2.37033 2.37308 2.39232 2.41047 2.44050 Alpha virt. eigenvalues -- 2.46233 2.48944 2.49833 2.50890 2.53667 Alpha virt. eigenvalues -- 2.54616 2.56259 2.60335 2.62015 2.63546 Alpha virt. eigenvalues -- 2.64487 2.66157 2.66742 2.67092 2.68070 Alpha virt. eigenvalues -- 2.69382 2.70975 2.72754 2.73403 2.74803 Alpha virt. eigenvalues -- 2.74987 2.75752 2.76088 2.76991 2.77333 Alpha virt. eigenvalues -- 2.77696 2.79500 2.80570 2.82387 2.82999 Alpha virt. eigenvalues -- 2.83902 2.84372 2.85190 2.85596 2.85727 Alpha virt. eigenvalues -- 2.86152 2.86992 2.88000 2.88351 2.90658 Alpha virt. eigenvalues -- 2.91551 2.93794 2.94593 2.95314 2.96742 Alpha virt. eigenvalues -- 2.97447 2.98008 2.98408 3.00399 3.01925 Alpha virt. eigenvalues -- 3.03898 3.06271 3.07290 3.07443 3.09494 Alpha virt. eigenvalues -- 3.10538 3.11825 3.12979 3.13503 3.14735 Alpha virt. eigenvalues -- 3.15622 3.16614 3.17722 3.18579 3.18961 Alpha virt. eigenvalues -- 3.20352 3.21319 3.21879 3.22591 3.23673 Alpha virt. eigenvalues -- 3.25424 3.27473 3.28776 3.29611 3.30261 Alpha virt. eigenvalues -- 3.30744 3.31562 3.32080 3.33020 3.33702 Alpha virt. eigenvalues -- 3.34294 3.35342 3.35721 3.36108 3.36672 Alpha virt. eigenvalues -- 3.37580 3.38325 3.39510 3.40617 3.41033 Alpha virt. eigenvalues -- 3.42353 3.43154 3.45332 3.46392 3.47368 Alpha virt. eigenvalues -- 3.48447 3.49535 3.49807 3.52208 3.52548 Alpha virt. eigenvalues -- 3.53269 3.54668 3.55228 3.55600 3.56245 Alpha virt. eigenvalues -- 3.56730 3.57206 3.57775 3.58561 3.59275 Alpha virt. eigenvalues -- 3.59346 3.59965 3.60864 3.61107 3.61596 Alpha virt. eigenvalues -- 3.62166 3.63274 3.64473 3.65290 3.66212 Alpha virt. eigenvalues -- 3.66691 3.67209 3.68281 3.69486 3.71130 Alpha virt. eigenvalues -- 3.72125 3.72404 3.74011 3.75394 3.75801 Alpha virt. eigenvalues -- 3.76303 3.76916 3.77617 3.78870 3.79598 Alpha virt. eigenvalues -- 3.80008 3.81448 3.81913 3.82341 3.84685 Alpha virt. eigenvalues -- 3.85404 3.86641 3.87850 3.89323 3.90234 Alpha virt. eigenvalues -- 3.91033 3.91434 3.92314 3.93130 3.94220 Alpha virt. eigenvalues -- 3.94827 3.95225 3.95711 3.96066 3.96756 Alpha virt. eigenvalues -- 3.96884 3.97463 3.99874 4.01401 4.04435 Alpha virt. eigenvalues -- 4.06061 4.07361 4.08443 4.10776 4.11001 Alpha virt. eigenvalues -- 4.14002 4.17734 4.19868 4.20728 4.26686 Alpha virt. eigenvalues -- 4.34962 4.42627 4.44879 4.51916 4.53236 Alpha virt. eigenvalues -- 4.54111 4.55018 4.60219 4.63845 4.67265 Alpha virt. eigenvalues -- 4.68267 4.79781 4.82991 4.84117 4.84754 Alpha virt. eigenvalues -- 4.92011 5.00280 5.28114 5.29541 5.30106 Alpha virt. eigenvalues -- 5.31679 5.55222 5.85085 6.94595 7.08685 Alpha virt. eigenvalues -- 7.14777 7.20110 7.39923 9.89530 23.66431 Alpha virt. eigenvalues -- 23.70927 23.72667 23.89724 24.00492 24.00884 Alpha virt. eigenvalues -- 24.01835 24.01970 24.04224 24.06445 24.09424 Alpha virt. eigenvalues -- 24.10139 24.11252 24.12241 24.12987 24.14715 Alpha virt. eigenvalues -- 24.16384 24.20511 24.27581 25.88361 26.27512 Alpha virt. eigenvalues -- 27.39384 50.08800 215.89495 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.817019 -1.042952 -1.452905 -0.164376 -0.369547 0.181117 2 C -1.042952 9.298074 -0.912642 0.522044 -0.919610 0.386296 3 C -1.452905 -0.912642 10.732960 -1.563153 0.888828 -1.235275 4 C -0.164376 0.522044 -1.563153 7.056120 0.057857 0.520180 5 C -0.369547 -0.919610 0.888828 0.057857 5.885972 -0.205288 6 C 0.181117 0.386296 -1.235275 0.520180 -0.205288 7.317306 7 C 0.478200 -0.445113 -0.296926 -0.225589 0.522976 -1.111098 8 H 0.004652 -0.082120 0.020804 -0.008174 0.013990 -0.130702 9 H -0.001749 0.030741 -0.007589 0.023772 -0.072564 0.440460 10 H 0.000971 0.000908 0.008478 -0.058618 0.424979 -0.064406 11 H 0.000207 0.021196 -0.066038 0.438768 -0.073992 0.024694 12 H 0.019499 -0.078054 0.459423 -0.090638 0.026054 -0.006213 13 C 0.381985 0.753460 -0.737983 0.068552 -0.043762 -0.059260 14 C 0.502329 -0.111881 0.602466 0.014912 0.031564 -0.056582 15 C -0.002826 -0.087360 -0.335529 0.059350 -0.002209 -0.005696 16 C -0.247946 0.234011 0.125946 0.010081 -0.005004 -0.020597 17 C -0.091735 -0.587152 -0.265197 -0.051659 -0.024994 0.033216 18 C -0.711346 0.281815 0.258267 0.030819 -0.025445 -0.016272 19 H -0.002649 -0.007073 0.004217 0.004483 -0.003660 -0.005100 20 H 0.002388 0.005033 0.000599 0.000332 -0.000018 0.000362 21 Cl -0.003345 0.002492 -0.004364 0.000067 -0.000173 -0.000210 22 H 0.005049 0.000386 0.000486 0.000029 -0.000014 0.000038 23 H -0.027410 0.010610 0.020560 0.004854 0.000431 -0.000861 24 C 0.378462 -1.883110 0.522121 -0.430864 0.022294 -0.083926 25 C -2.183322 0.282439 0.134055 -0.085206 -0.029112 0.025638 26 C 0.459467 0.167038 0.007546 -0.000921 0.001325 0.006604 27 C -0.601347 -0.104161 -0.024898 -0.009344 -0.003272 0.024302 28 C -0.256723 -0.086449 0.298294 -0.041003 0.062370 0.117521 29 C 0.275120 -0.572992 -0.540715 0.069879 -0.008541 0.152083 30 H -0.013173 0.022879 -0.002304 0.003992 0.000362 -0.006141 31 H -0.000588 -0.000120 0.000333 -0.000174 -0.000021 -0.001059 32 H 0.002034 0.000173 0.000004 -0.000010 0.000010 -0.000180 33 H 0.001123 0.000372 0.000209 0.000002 -0.000008 -0.000133 34 H -0.028899 -0.011231 -0.004407 -0.000199 -0.000094 -0.000520 35 O -0.075891 -0.077884 -0.147484 0.039089 -0.004472 0.025028 36 H 0.073696 0.043549 -0.009593 -0.017183 0.000243 0.000696 7 8 9 10 11 12 1 C 0.478200 0.004652 -0.001749 0.000971 0.000207 0.019499 2 C -0.445113 -0.082120 0.030741 0.000908 0.021196 -0.078054 3 C -0.296926 0.020804 -0.007589 0.008478 -0.066038 0.459423 4 C -0.225589 -0.008174 0.023772 -0.058618 0.438768 -0.090638 5 C 0.522976 0.013990 -0.072564 0.424979 -0.073992 0.026054 6 C -1.111098 -0.130702 0.440460 -0.064406 0.024694 -0.006213 7 C 7.772691 0.479746 -0.076537 0.024857 -0.009841 0.010490 8 H 0.479746 0.564028 -0.005127 -0.000424 0.000100 -0.000360 9 H -0.076537 -0.005127 0.590402 -0.005728 -0.000434 0.000089 10 H 0.024857 -0.000424 -0.005728 0.591923 -0.005734 -0.000371 11 H -0.009841 0.000100 -0.000434 -0.005734 0.591479 -0.005665 12 H 0.010490 -0.000360 0.000089 -0.000371 -0.005665 0.550146 13 C 0.458948 -0.003212 -0.000208 -0.000144 0.001636 -0.009664 14 C -0.309242 -0.003154 -0.000123 -0.000066 0.000069 0.002255 15 C 0.326966 -0.000827 -0.000079 0.000036 -0.000095 0.000761 16 C -0.192261 0.001756 0.000011 -0.000022 0.000018 0.000208 17 C 0.228058 0.010235 -0.000929 0.000055 -0.000199 0.000192 18 C -0.682110 0.005052 -0.000032 -0.000174 -0.000548 0.000142 19 H 0.000023 -0.000603 -0.000039 0.000007 -0.000003 -0.000018 20 H -0.000672 0.000020 -0.000000 -0.000000 0.000000 -0.000002 21 Cl 0.001989 0.000006 -0.000000 0.000000 0.000000 0.000015 22 H -0.000208 -0.000000 -0.000000 0.000000 -0.000000 -0.000007 23 H -0.001030 0.000007 -0.000000 0.000000 0.000000 -0.000040 24 C -0.472413 0.019805 0.002289 -0.000270 -0.000008 0.020533 25 C -0.818699 0.013909 0.001509 0.000043 -0.000022 0.001464 26 C -0.025908 -0.000075 -0.000172 -0.000006 0.000020 -0.000210 27 C -0.041301 0.003063 0.000048 0.000003 -0.000009 0.000018 28 C 0.123275 -0.019214 -0.000541 -0.000191 0.000039 -0.001895 29 C 0.613209 0.009530 -0.001230 -0.000081 -0.000181 -0.007419 30 H 0.009473 -0.000028 -0.000003 0.000000 -0.000006 -0.000001 31 H -0.002593 0.000009 0.000001 0.000000 -0.000000 0.000000 32 H -0.000116 -0.000001 -0.000000 -0.000000 0.000000 0.000000 33 H -0.001370 -0.000018 -0.000000 0.000000 -0.000000 -0.000000 34 H 0.000589 -0.000081 0.000001 0.000000 -0.000000 0.000013 35 O -0.004066 0.000602 0.000039 -0.000008 0.000028 -0.000868 36 H 0.014863 -0.000218 -0.000002 0.000000 -0.000003 -0.001323 13 14 15 16 17 18 1 C 0.381985 0.502329 -0.002826 -0.247946 -0.091735 -0.711346 2 C 0.753460 -0.111881 -0.087360 0.234011 -0.587152 0.281815 3 C -0.737983 0.602466 -0.335529 0.125946 -0.265197 0.258267 4 C 0.068552 0.014912 0.059350 0.010081 -0.051659 0.030819 5 C -0.043762 0.031564 -0.002209 -0.005004 -0.024994 -0.025445 6 C -0.059260 -0.056582 -0.005696 -0.020597 0.033216 -0.016272 7 C 0.458948 -0.309242 0.326966 -0.192261 0.228058 -0.682110 8 H -0.003212 -0.003154 -0.000827 0.001756 0.010235 0.005052 9 H -0.000208 -0.000123 -0.000079 0.000011 -0.000929 -0.000032 10 H -0.000144 -0.000066 0.000036 -0.000022 0.000055 -0.000174 11 H 0.001636 0.000069 -0.000095 0.000018 -0.000199 -0.000548 12 H -0.009664 0.002255 0.000761 0.000208 0.000192 0.000142 13 C 7.969529 -1.261564 0.766026 -1.138085 1.056983 -1.137655 14 C -1.261564 13.350544 -3.012085 -0.494082 -3.485197 0.456392 15 C 0.766026 -3.012085 14.571881 -0.992451 -1.716852 -3.533788 16 C -1.138085 -0.494082 -0.992451 9.794191 -0.929145 -0.232187 17 C 1.056983 -3.485197 -1.716852 -0.929145 11.203496 0.211249 18 C -1.137655 0.456392 -3.533788 -0.232187 0.211249 10.435010 19 H -0.043566 0.018144 0.007301 0.021348 0.002241 0.357699 20 H 0.005915 0.007411 0.017524 -0.031077 0.343581 -0.007521 21 Cl 0.055372 -0.005910 0.403927 -0.868810 0.385135 0.075645 22 H 0.008094 -0.000342 0.358155 -0.049086 0.010132 0.005514 23 H -0.038558 0.427868 -0.070192 0.038670 -0.004043 0.034568 24 C -0.452993 -0.497653 0.473134 -0.411471 0.676948 -0.460124 25 C -1.409206 0.411793 -0.938319 0.366245 -0.312613 1.737137 26 C 0.163109 0.118278 0.144770 -0.034126 -0.010859 -0.438199 27 C -0.161166 -0.046154 -0.060592 0.013168 0.015894 0.193433 28 C 0.155105 0.029293 0.034048 -0.013375 -0.020208 -0.299269 29 C 0.162788 -0.211907 0.164980 -0.067830 0.144598 -0.262180 30 H 0.003846 -0.000216 0.000465 0.000082 0.000107 -0.001347 31 H 0.000437 0.000020 -0.000029 0.000001 0.000015 0.000225 32 H 0.000279 0.000010 0.000013 -0.000002 -0.000005 -0.000171 33 H 0.000209 0.001132 -0.000735 0.000244 0.000326 0.001133 34 H -0.027654 -0.012034 -0.008752 0.004433 -0.008867 0.036251 35 O 0.047505 -0.124851 0.181138 0.001424 -0.004397 0.033628 36 H 0.013335 -0.009066 0.016565 -0.000936 -0.000972 -0.025072 19 20 21 22 23 24 1 C -0.002649 0.002388 -0.003345 0.005049 -0.027410 0.378462 2 C -0.007073 0.005033 0.002492 0.000386 0.010610 -1.883110 3 C 0.004217 0.000599 -0.004364 0.000486 0.020560 0.522121 4 C 0.004483 0.000332 0.000067 0.000029 0.004854 -0.430864 5 C -0.003660 -0.000018 -0.000173 -0.000014 0.000431 0.022294 6 C -0.005100 0.000362 -0.000210 0.000038 -0.000861 -0.083926 7 C 0.000023 -0.000672 0.001989 -0.000208 -0.001030 -0.472413 8 H -0.000603 0.000020 0.000006 -0.000000 0.000007 0.019805 9 H -0.000039 -0.000000 -0.000000 -0.000000 -0.000000 0.002289 10 H 0.000007 -0.000000 0.000000 0.000000 0.000000 -0.000270 11 H -0.000003 0.000000 0.000000 -0.000000 0.000000 -0.000008 12 H -0.000018 -0.000002 0.000015 -0.000007 -0.000040 0.020533 13 C -0.043566 0.005915 0.055372 0.008094 -0.038558 -0.452993 14 C 0.018144 0.007411 -0.005910 -0.000342 0.427868 -0.497653 15 C 0.007301 0.017524 0.403927 0.358155 -0.070192 0.473134 16 C 0.021348 -0.031077 -0.868810 -0.049086 0.038670 -0.411471 17 C 0.002241 0.343581 0.385135 0.010132 -0.004043 0.676948 18 C 0.357699 -0.007521 0.075645 0.005514 0.034568 -0.460124 19 H 0.553071 -0.005377 -0.000452 0.000068 -0.000407 0.018472 20 H -0.005377 0.559215 -0.006751 -0.000176 0.000074 -0.002905 21 Cl -0.000452 -0.006751 17.008830 -0.006608 -0.000653 0.001654 22 H 0.000068 -0.000176 -0.006608 0.558996 -0.005054 0.000331 23 H -0.000407 0.000074 -0.000653 -0.005054 0.554641 -0.026105 24 C 0.018472 -0.002905 0.001654 0.000331 -0.026105 10.110794 25 C -0.020643 -0.000471 -0.008401 0.000104 -0.021643 -1.341073 26 C -0.001082 -0.001457 0.000451 -0.000238 -0.002507 0.974952 27 C -0.000917 -0.000074 -0.000670 -0.000013 -0.001456 -1.187846 28 C -0.000672 0.000054 0.000154 0.000026 -0.000089 -0.324565 29 C -0.004543 -0.000246 0.000128 -0.000223 -0.008427 -0.194681 30 H 0.000025 0.000000 0.000001 -0.000000 0.000037 -0.052227 31 H -0.000001 -0.000000 -0.000000 -0.000000 -0.000001 0.023220 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.008357 33 H 0.000006 0.000000 0.000001 0.000000 -0.000000 0.025612 34 H -0.000531 -0.000018 -0.000203 -0.000020 -0.000103 -0.082191 35 O 0.000285 0.000046 0.000249 -0.000045 0.016970 0.023078 36 H 0.000027 -0.000003 0.000060 -0.000009 -0.000555 -0.036406 25 26 27 28 29 30 1 C -2.183322 0.459467 -0.601347 -0.256723 0.275120 -0.013173 2 C 0.282439 0.167038 -0.104161 -0.086449 -0.572992 0.022879 3 C 0.134055 0.007546 -0.024898 0.298294 -0.540715 -0.002304 4 C -0.085206 -0.000921 -0.009344 -0.041003 0.069879 0.003992 5 C -0.029112 0.001325 -0.003272 0.062370 -0.008541 0.000362 6 C 0.025638 0.006604 0.024302 0.117521 0.152083 -0.006141 7 C -0.818699 -0.025908 -0.041301 0.123275 0.613209 0.009473 8 H 0.013909 -0.000075 0.003063 -0.019214 0.009530 -0.000028 9 H 0.001509 -0.000172 0.000048 -0.000541 -0.001230 -0.000003 10 H 0.000043 -0.000006 0.000003 -0.000191 -0.000081 0.000000 11 H -0.000022 0.000020 -0.000009 0.000039 -0.000181 -0.000006 12 H 0.001464 -0.000210 0.000018 -0.001895 -0.007419 -0.000001 13 C -1.409206 0.163109 -0.161166 0.155105 0.162788 0.003846 14 C 0.411793 0.118278 -0.046154 0.029293 -0.211907 -0.000216 15 C -0.938319 0.144770 -0.060592 0.034048 0.164980 0.000465 16 C 0.366245 -0.034126 0.013168 -0.013375 -0.067830 0.000082 17 C -0.312613 -0.010859 0.015894 -0.020208 0.144598 0.000107 18 C 1.737137 -0.438199 0.193433 -0.299269 -0.262180 -0.001347 19 H -0.020643 -0.001082 -0.000917 -0.000672 -0.004543 0.000025 20 H -0.000471 -0.001457 -0.000074 0.000054 -0.000246 0.000000 21 Cl -0.008401 0.000451 -0.000670 0.000154 0.000128 0.000001 22 H 0.000104 -0.000238 -0.000013 0.000026 -0.000223 -0.000000 23 H -0.021643 -0.002507 -0.001456 -0.000089 -0.008427 0.000037 24 C -1.341073 0.974952 -1.187846 -0.324565 -0.194681 -0.052227 25 C 13.538049 -3.942892 2.173975 -1.780272 0.098732 0.003972 26 C -3.942892 9.396004 -0.958496 0.967231 -1.020188 0.004556 27 C 2.173975 -0.958496 6.443044 -0.091401 0.227741 0.010617 28 C -1.780272 0.967231 -0.091401 9.224826 -2.081652 -0.082211 29 C 0.098732 -1.020188 0.227741 -2.081652 8.996833 0.439397 30 H 0.003972 0.004556 0.010617 -0.082211 0.439397 0.548010 31 H 0.001865 0.015361 -0.062636 0.422535 -0.059194 -0.006027 32 H 0.003350 -0.043945 0.414879 -0.057233 0.009649 -0.000357 33 H -0.047888 0.427748 -0.079674 0.020875 -0.010710 0.000091 34 H 0.598340 -0.194189 0.040450 -0.011660 0.033496 -0.000466 35 O 0.067572 -0.045219 0.030430 -0.022521 0.023757 -0.001267 36 H -0.042284 -0.002916 -0.003183 0.042057 0.013034 0.000204 31 32 33 34 35 36 1 C -0.000588 0.002034 0.001123 -0.028899 -0.075891 0.073696 2 C -0.000120 0.000173 0.000372 -0.011231 -0.077884 0.043549 3 C 0.000333 0.000004 0.000209 -0.004407 -0.147484 -0.009593 4 C -0.000174 -0.000010 0.000002 -0.000199 0.039089 -0.017183 5 C -0.000021 0.000010 -0.000008 -0.000094 -0.004472 0.000243 6 C -0.001059 -0.000180 -0.000133 -0.000520 0.025028 0.000696 7 C -0.002593 -0.000116 -0.001370 0.000589 -0.004066 0.014863 8 H 0.000009 -0.000001 -0.000018 -0.000081 0.000602 -0.000218 9 H 0.000001 -0.000000 -0.000000 0.000001 0.000039 -0.000002 10 H 0.000000 -0.000000 0.000000 0.000000 -0.000008 0.000000 11 H -0.000000 0.000000 -0.000000 -0.000000 0.000028 -0.000003 12 H 0.000000 0.000000 -0.000000 0.000013 -0.000868 -0.001323 13 C 0.000437 0.000279 0.000209 -0.027654 0.047505 0.013335 14 C 0.000020 0.000010 0.001132 -0.012034 -0.124851 -0.009066 15 C -0.000029 0.000013 -0.000735 -0.008752 0.181138 0.016565 16 C 0.000001 -0.000002 0.000244 0.004433 0.001424 -0.000936 17 C 0.000015 -0.000005 0.000326 -0.008867 -0.004397 -0.000972 18 C 0.000225 -0.000171 0.001133 0.036251 0.033628 -0.025072 19 H -0.000001 0.000000 0.000006 -0.000531 0.000285 0.000027 20 H -0.000000 0.000000 0.000000 -0.000018 0.000046 -0.000003 21 Cl -0.000000 0.000000 0.000001 -0.000203 0.000249 0.000060 22 H -0.000000 0.000000 0.000000 -0.000020 -0.000045 -0.000009 23 H -0.000001 0.000000 -0.000000 -0.000103 0.016970 -0.000555 24 C 0.023220 0.008357 0.025612 -0.082191 0.023078 -0.036406 25 C 0.001865 0.003350 -0.047888 0.598340 0.067572 -0.042284 26 C 0.015361 -0.043945 0.427748 -0.194189 -0.045219 -0.002916 27 C -0.062636 0.414879 -0.079674 0.040450 0.030430 -0.003183 28 C 0.422535 -0.057233 0.020875 -0.011660 -0.022521 0.042057 29 C -0.059194 0.009649 -0.010710 0.033496 0.023757 0.013034 30 H -0.006027 -0.000357 0.000091 -0.000466 -0.001267 0.000204 31 H 0.586500 -0.005649 -0.000423 0.000111 0.000033 0.000033 32 H -0.005649 0.587630 -0.005702 -0.000453 -0.000010 -0.000003 33 H -0.000423 -0.005702 0.585052 -0.004844 0.000026 0.000012 34 H 0.000111 -0.000453 -0.004844 0.554318 -0.001766 0.000274 35 O 0.000033 -0.000010 0.000026 -0.001766 8.208802 0.207776 36 H 0.000033 -0.000003 0.000012 0.000274 0.207776 0.497831 Mulliken charges: 1 1 C 0.695412 2 C 0.946388 3 C -0.478591 4 C -0.178071 5 C -0.147456 6 C -0.246021 7 C -0.349262 8 H 0.107025 9 H 0.083723 10 H 0.083985 11 H 0.084527 12 H 0.111447 13 C 0.451567 14 C -0.332369 15 C -0.758623 16 C 1.116655 17 C -0.807439 18 C -0.320540 19 H 0.109920 20 H 0.114213 21 Cl -0.029624 22 H 0.114640 23 H 0.099843 24 C 0.638775 25 C -0.478128 26 C -0.130851 27 C -0.152453 28 C -0.306560 29 C -0.382014 30 H 0.117657 31 H 0.087814 32 H 0.087446 33 H 0.087332 34 H 0.130906 35 O -0.396753 36 H 0.225475 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.695412 2 C 0.946388 3 C -0.367144 4 C -0.093543 5 C -0.063471 6 C -0.162298 7 C -0.242236 13 C 0.451567 14 C -0.232526 15 C -0.643983 16 C 1.116655 17 C -0.693226 18 C -0.210619 21 Cl -0.029624 24 C 0.638775 25 C -0.347222 26 C -0.043519 27 C -0.065006 28 C -0.218746 29 C -0.264358 35 O -0.171278 APT charges: 1 1 C 0.664017 2 C -0.025622 3 C -0.079658 4 C -0.006231 5 C -0.043909 6 C -0.011655 7 C -0.082511 8 H 0.044256 9 H 0.024645 10 H 0.026475 11 H 0.020959 12 H 0.069900 13 C -0.063036 14 C -0.045134 15 C -0.114871 16 C 0.442953 17 C -0.110214 18 C -0.057572 19 H 0.052640 20 H 0.052392 21 Cl -0.368444 22 H 0.050824 23 H 0.065223 24 C -0.073528 25 C -0.063433 26 C -0.024742 27 C -0.037333 28 C -0.026633 29 C -0.058514 30 H 0.056638 31 H 0.024169 32 H 0.027983 33 H 0.026832 34 H 0.055599 35 O -0.669869 36 H 0.257403 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.664017 2 C -0.025622 3 C -0.009758 4 C 0.014727 5 C -0.017434 6 C 0.012990 7 C -0.038254 13 C -0.063036 14 C 0.020090 15 C -0.064048 16 C 0.442953 17 C -0.057822 18 C -0.004932 21 Cl -0.368444 24 C -0.073528 25 C -0.007834 26 C 0.002090 27 C -0.009350 28 C -0.002464 29 C -0.001876 35 O -0.412466 Electronic spatial extent (au): = 6982.1027 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1165 Y= 1.1934 Z= -0.3254 Tot= 2.4515 Quadrupole moment (field-independent basis, Debye-Ang): XX= -136.0745 YY= -122.7885 ZZ= -124.7044 XY= 1.5225 XZ= -4.0286 YZ= 1.1615 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.2187 YY= 5.0673 ZZ= 3.1514 XY= 1.5225 XZ= -4.0286 YZ= 1.1615 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 47.6521 YYY= -6.0856 ZZZ= 8.2805 XYY= 23.6155 XXY= 15.5847 XXZ= 6.3409 XZZ= -17.1577 YZZ= 0.2653 YYZ= -5.6220 XYZ= 2.5210 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5662.3911 YYYY= -2972.5702 ZZZZ= -870.6288 XXXY= 101.3558 XXXZ= -17.9344 YYYX= -23.8096 YYYZ= -79.2048 ZZZX= -0.6408 ZZZY= 39.5960 XXYY= -1414.0579 XXZZ= -1045.6868 YYZZ= -670.9680 XXYZ= 26.8102 YYXZ= -36.6900 ZZXY= -22.8262 N-N= 1.668415723544D+03 E-N=-6.309489508427D+03 KE= 1.264197345369D+03 Exact polarizability: 279.213 -4.105 239.274 -5.950 -7.156 195.100 Approx polarizability: 404.493 -11.993 356.387 -10.492 -18.869 361.298 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 --- -2.2813 0.0013 0.0014 0.0018 2.3785 3.3362 Low frequencies --- 18.8545 34.9620 49.7251 Diagonal vibrational polarizability: 80.3182674 13.4432075 12.1036743 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 18.8036 34.9619 49.7249 Red. masses -- 4.0682 5.7230 4.1201 Frc consts -- 0.0008 0.0041 0.0060 IR Inten -- 0.0097 0.1085 0.0631 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.00 -0.01 -0.07 -0.00 -0.04 0.00 0.02 2 6 -0.02 0.02 0.02 0.03 -0.05 0.01 -0.02 0.01 0.00 3 6 0.03 0.04 0.07 0.19 -0.03 0.07 0.13 0.02 0.04 4 6 0.00 0.03 0.08 0.26 -0.01 0.08 0.20 0.05 0.03 5 6 -0.07 -0.02 0.05 0.16 -0.02 0.04 0.10 0.07 -0.01 6 6 -0.12 -0.05 0.01 0.00 -0.04 -0.02 -0.05 0.06 -0.05 7 6 -0.09 -0.03 -0.01 -0.06 -0.06 -0.04 -0.11 0.03 -0.04 8 1 -0.12 -0.05 -0.05 -0.18 -0.08 -0.08 -0.21 0.03 -0.06 9 1 -0.17 -0.08 -0.02 -0.07 -0.05 -0.05 -0.12 0.08 -0.08 10 1 -0.09 -0.03 0.07 0.22 -0.00 0.06 0.16 0.09 -0.02 11 1 0.04 0.05 0.12 0.39 0.01 0.13 0.32 0.06 0.06 12 1 0.09 0.08 0.09 0.27 -0.02 0.10 0.21 0.01 0.07 13 6 0.01 0.03 -0.01 -0.01 -0.08 -0.00 -0.04 0.01 0.01 14 6 -0.01 -0.14 0.01 -0.01 -0.02 -0.01 -0.05 -0.09 0.02 15 6 -0.01 -0.18 0.00 -0.00 0.06 -0.02 -0.05 -0.09 0.02 16 6 0.01 -0.03 -0.02 -0.00 0.06 -0.02 -0.04 0.01 0.01 17 6 0.03 0.15 -0.04 -0.01 -0.03 -0.01 -0.04 0.10 -0.01 18 6 0.03 0.18 -0.04 -0.01 -0.10 0.00 -0.04 0.09 -0.01 19 1 0.04 0.32 -0.06 -0.02 -0.15 0.01 -0.04 0.16 -0.02 20 1 0.04 0.26 -0.07 -0.01 -0.03 -0.01 -0.03 0.17 -0.02 21 17 0.01 -0.07 -0.03 0.01 0.19 -0.04 -0.04 0.02 0.01 22 1 -0.03 -0.31 0.02 0.00 0.12 -0.03 -0.05 -0.16 0.04 23 1 -0.02 -0.25 0.03 -0.00 -0.00 -0.01 -0.05 -0.17 0.03 24 6 0.02 0.02 -0.02 -0.05 -0.05 -0.01 -0.01 -0.01 0.02 25 6 0.01 0.09 0.12 -0.10 -0.01 0.11 0.05 -0.06 -0.12 26 6 0.02 0.08 0.12 -0.14 0.02 0.13 0.10 -0.10 -0.16 27 6 0.05 0.01 0.00 -0.13 0.01 0.02 0.08 -0.10 -0.04 28 6 0.06 -0.06 -0.13 -0.07 -0.02 -0.11 0.02 -0.05 0.11 29 6 0.04 -0.05 -0.13 -0.03 -0.05 -0.12 -0.03 -0.01 0.13 30 1 0.05 -0.10 -0.23 0.02 -0.08 -0.21 -0.08 0.02 0.24 31 1 0.07 -0.12 -0.22 -0.05 -0.03 -0.19 0.00 -0.05 0.20 32 1 0.06 0.00 0.00 -0.16 0.04 0.02 0.12 -0.13 -0.07 33 1 0.02 0.14 0.23 -0.19 0.04 0.22 0.15 -0.14 -0.28 34 1 -0.00 0.15 0.21 -0.12 -0.01 0.20 0.07 -0.06 -0.21 35 8 0.00 0.06 -0.00 -0.02 -0.05 0.00 -0.05 -0.01 0.01 36 1 -0.02 0.07 -0.02 0.05 -0.04 -0.02 -0.13 -0.01 0.03 4 5 6 A A A Frequencies -- 53.1533 73.1067 80.9921 Red. masses -- 4.4922 4.9582 5.0336 Frc consts -- 0.0075 0.0156 0.0195 IR Inten -- 0.8990 0.4427 0.0930 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.00 -0.06 0.00 -0.06 0.01 -0.01 -0.13 2 6 -0.02 0.02 -0.01 -0.05 0.00 -0.05 0.00 -0.04 -0.07 3 6 0.10 0.04 0.04 -0.10 -0.01 -0.07 0.02 0.01 0.01 4 6 0.09 0.04 0.02 0.04 0.02 -0.00 0.02 -0.02 0.10 5 6 -0.05 0.03 -0.04 0.23 0.05 0.08 0.01 -0.11 0.10 6 6 -0.17 0.01 -0.09 0.25 0.05 0.09 -0.01 -0.16 0.02 7 6 -0.15 0.01 -0.07 0.10 0.02 0.02 -0.01 -0.13 -0.07 8 1 -0.23 -0.00 -0.10 0.13 0.03 0.02 -0.02 -0.17 -0.13 9 1 -0.27 -0.00 -0.13 0.39 0.07 0.15 -0.01 -0.23 0.02 10 1 -0.06 0.03 -0.06 0.36 0.07 0.14 0.02 -0.13 0.17 11 1 0.19 0.06 0.05 0.00 0.02 -0.01 0.03 0.03 0.17 12 1 0.21 0.05 0.08 -0.22 -0.03 -0.12 0.03 0.08 0.01 13 6 -0.01 0.05 -0.02 -0.06 0.04 -0.05 0.01 -0.00 -0.11 14 6 -0.00 0.21 -0.05 -0.04 0.06 -0.03 0.05 -0.02 -0.07 15 6 -0.00 0.18 -0.05 -0.04 0.05 -0.00 0.04 -0.02 -0.01 16 6 -0.01 -0.01 -0.02 -0.07 0.02 0.01 -0.02 0.01 0.00 17 6 -0.02 -0.14 0.01 -0.09 0.03 -0.01 -0.06 0.03 -0.04 18 6 -0.02 -0.10 0.00 -0.08 0.04 -0.04 -0.04 0.03 -0.09 19 1 -0.03 -0.22 0.02 -0.10 0.03 -0.05 -0.07 0.04 -0.13 20 1 -0.03 -0.29 0.03 -0.12 0.01 0.00 -0.10 0.05 -0.03 21 17 -0.02 -0.12 -0.00 -0.09 -0.03 0.07 -0.04 0.01 0.10 22 1 0.00 0.30 -0.06 -0.03 0.05 0.01 0.07 -0.04 0.02 23 1 0.00 0.35 -0.07 -0.02 0.07 -0.04 0.08 -0.04 -0.08 24 6 0.03 0.01 0.02 -0.01 -0.02 -0.03 0.02 -0.01 -0.12 25 6 0.06 0.04 0.06 0.03 0.05 0.06 0.04 -0.00 -0.13 26 6 0.09 0.03 0.09 0.08 0.03 0.08 0.02 0.07 0.04 27 6 0.09 -0.02 0.08 0.10 -0.07 0.01 -0.01 0.14 0.22 28 6 0.07 -0.06 0.03 0.06 -0.14 -0.07 -0.02 0.12 0.20 29 6 0.03 -0.05 -0.00 0.00 -0.11 -0.09 -0.00 0.04 0.01 30 1 0.01 -0.09 -0.04 -0.03 -0.17 -0.15 -0.01 0.03 0.01 31 1 0.07 -0.10 0.02 0.07 -0.22 -0.12 -0.04 0.16 0.32 32 1 0.12 -0.02 0.11 0.14 -0.10 0.02 -0.03 0.20 0.38 33 1 0.11 0.07 0.12 0.11 0.08 0.15 0.03 0.08 0.05 34 1 0.05 0.08 0.07 0.02 0.12 0.10 0.05 -0.04 -0.24 35 8 -0.05 0.02 0.00 -0.07 -0.01 -0.05 0.02 0.03 -0.13 36 1 0.12 0.02 -0.02 0.01 -0.02 -0.05 0.00 0.04 -0.16 7 8 9 A A A Frequencies -- 139.5967 186.7067 213.9459 Red. masses -- 7.0728 7.2166 4.5503 Frc consts -- 0.0812 0.1482 0.1227 IR Inten -- 0.2566 3.0135 4.8333 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.03 0.02 -0.01 0.01 -0.01 -0.02 0.03 2 6 -0.04 -0.08 -0.02 0.13 0.02 0.07 0.04 -0.03 0.14 3 6 -0.01 -0.09 -0.01 0.13 0.01 0.07 0.06 -0.07 0.07 4 6 0.06 -0.07 0.00 -0.01 -0.01 0.00 0.01 -0.05 -0.07 5 6 0.08 -0.06 0.01 -0.12 -0.03 -0.04 -0.04 0.04 -0.10 6 6 0.01 -0.06 -0.00 -0.00 -0.01 0.01 0.02 0.11 0.01 7 6 -0.05 -0.08 -0.02 0.13 0.02 0.07 0.05 0.06 0.13 8 1 -0.07 -0.08 -0.03 0.18 0.03 0.09 0.05 0.11 0.21 9 1 0.02 -0.05 -0.00 -0.04 -0.01 -0.01 0.01 0.19 0.00 10 1 0.14 -0.04 0.03 -0.27 -0.06 -0.11 -0.12 0.05 -0.21 11 1 0.10 -0.07 0.02 -0.06 -0.02 -0.02 -0.00 -0.11 -0.16 12 1 -0.01 -0.10 -0.01 0.18 0.02 0.09 0.09 -0.14 0.09 13 6 0.02 0.09 0.03 0.04 -0.04 -0.19 0.00 -0.04 -0.00 14 6 0.02 0.18 0.01 0.06 -0.03 -0.19 0.01 -0.00 -0.00 15 6 0.03 0.25 -0.02 0.07 0.00 -0.14 0.01 0.04 -0.01 16 6 0.04 0.22 -0.02 0.02 0.02 -0.12 0.02 0.06 -0.02 17 6 0.06 0.32 -0.03 -0.01 0.03 -0.16 0.02 0.08 -0.02 18 6 0.04 0.24 -0.00 0.01 -0.01 -0.20 0.01 0.01 -0.01 19 1 0.06 0.27 0.00 -0.01 -0.00 -0.22 0.01 0.01 -0.01 20 1 0.07 0.37 -0.04 -0.04 0.05 -0.16 0.02 0.11 -0.03 21 17 0.03 -0.16 -0.00 -0.04 0.01 0.18 0.01 -0.02 0.02 22 1 0.01 0.23 -0.03 0.10 0.00 -0.12 0.01 0.04 -0.02 23 1 0.01 0.15 0.02 0.09 -0.05 -0.20 0.02 -0.01 -0.01 24 6 -0.00 -0.05 0.04 0.02 0.03 0.15 -0.01 -0.10 -0.13 25 6 -0.06 -0.09 0.02 -0.01 0.01 0.15 -0.01 -0.11 -0.13 26 6 -0.12 -0.07 -0.02 -0.04 -0.03 0.00 -0.03 -0.05 0.01 27 6 -0.12 -0.00 -0.04 -0.01 -0.04 -0.13 -0.05 -0.01 0.14 28 6 -0.07 0.05 -0.01 0.01 0.03 -0.03 -0.03 -0.07 0.02 29 6 -0.01 0.02 0.03 0.02 0.07 0.12 -0.01 -0.13 -0.13 30 1 0.04 0.05 0.05 0.05 0.10 0.15 -0.01 -0.16 -0.20 31 1 -0.07 0.11 -0.02 0.02 0.04 -0.10 -0.04 -0.05 0.06 32 1 -0.16 0.01 -0.07 -0.02 -0.10 -0.30 -0.07 0.07 0.31 33 1 -0.17 -0.11 -0.04 -0.06 -0.07 -0.04 -0.02 -0.03 0.05 34 1 -0.06 -0.13 0.04 -0.02 -0.00 0.21 -0.00 -0.13 -0.18 35 8 0.03 -0.15 0.02 -0.26 -0.03 0.05 -0.06 0.24 0.04 36 1 0.01 -0.17 0.08 0.03 -0.05 0.03 0.33 0.29 -0.18 10 11 12 A A A Frequencies -- 229.7990 241.5030 253.4526 Red. masses -- 2.1411 2.2376 4.4634 Frc consts -- 0.0666 0.0769 0.1689 IR Inten -- 61.5378 51.2413 1.2187 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.01 0.02 -0.00 0.01 0.04 -0.01 0.05 2 6 -0.08 0.01 -0.04 0.05 -0.02 -0.01 -0.12 -0.07 0.09 3 6 -0.10 0.02 -0.04 0.07 -0.02 -0.01 -0.12 -0.12 0.02 4 6 -0.02 0.03 0.01 0.01 -0.04 -0.02 0.01 -0.06 -0.03 5 6 0.06 0.04 0.05 -0.02 -0.07 -0.03 0.10 0.05 0.00 6 6 -0.02 0.02 -0.00 0.04 -0.06 -0.01 -0.05 0.07 0.02 7 6 -0.10 0.00 -0.05 0.07 -0.04 -0.00 -0.17 0.00 0.07 8 1 -0.13 -0.01 -0.07 0.09 -0.05 -0.01 -0.24 0.04 0.11 9 1 0.00 0.01 0.01 0.03 -0.06 -0.01 -0.05 0.16 0.02 10 1 0.15 0.06 0.10 -0.07 -0.08 -0.05 0.26 0.11 -0.00 11 1 0.00 0.04 0.03 -0.01 -0.04 -0.02 0.07 -0.10 -0.08 12 1 -0.13 0.03 -0.05 0.09 -0.02 0.00 -0.16 -0.21 0.01 13 6 0.01 0.02 -0.02 -0.02 0.02 0.03 0.02 0.07 -0.03 14 6 0.04 0.00 -0.00 -0.03 0.01 0.03 -0.01 0.02 -0.05 15 6 0.05 -0.04 0.01 -0.05 -0.01 0.04 -0.02 -0.06 -0.05 16 6 0.06 -0.04 0.00 -0.07 0.00 0.04 -0.03 -0.08 -0.04 17 6 0.04 -0.02 -0.02 -0.06 0.02 0.05 -0.01 -0.07 -0.03 18 6 0.04 0.00 -0.02 -0.05 0.02 0.04 0.00 0.02 -0.03 19 1 0.05 0.01 -0.02 -0.07 0.02 0.02 -0.00 0.04 -0.03 20 1 0.03 -0.02 -0.01 -0.05 0.04 0.05 0.01 -0.10 -0.03 21 17 0.08 0.01 0.03 -0.08 -0.00 -0.06 -0.05 0.03 0.02 22 1 0.04 -0.06 -0.00 -0.03 -0.02 0.06 -0.02 -0.08 -0.05 23 1 0.09 0.03 -0.02 -0.01 0.03 0.02 -0.04 0.03 -0.04 24 6 -0.02 -0.01 0.01 0.05 0.01 0.03 0.17 -0.06 0.02 25 6 -0.02 -0.02 0.01 0.04 0.00 0.02 0.12 -0.10 0.01 26 6 -0.02 -0.03 -0.01 0.02 0.01 -0.01 -0.01 -0.02 -0.00 27 6 -0.02 -0.02 0.00 0.02 0.05 -0.03 -0.02 0.12 -0.01 28 6 -0.02 -0.01 0.02 0.04 0.07 -0.01 0.08 0.15 -0.06 29 6 -0.02 -0.02 0.02 0.06 0.05 0.01 0.19 0.05 -0.05 30 1 -0.01 -0.03 -0.01 0.11 0.06 -0.02 0.30 0.10 -0.07 31 1 -0.02 -0.01 0.02 0.04 0.09 -0.02 0.08 0.24 -0.09 32 1 -0.02 -0.03 -0.01 -0.00 0.05 -0.06 -0.11 0.18 0.02 33 1 -0.02 -0.03 -0.03 -0.01 -0.02 -0.03 -0.12 -0.08 0.02 34 1 -0.02 -0.02 0.01 0.04 -0.01 0.04 0.12 -0.18 0.02 35 8 -0.11 0.01 0.01 -0.05 0.01 0.03 -0.02 -0.01 0.05 36 1 0.89 -0.01 -0.12 0.90 -0.00 -0.10 -0.32 -0.00 0.09 13 14 15 A A A Frequencies -- 297.3917 313.3350 336.1808 Red. masses -- 5.2216 4.8765 4.7642 Frc consts -- 0.2721 0.2821 0.3172 IR Inten -- 0.6991 2.6606 5.5617 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 -0.00 0.04 -0.00 0.05 0.04 0.03 -0.05 2 6 0.05 0.11 -0.07 -0.02 -0.02 0.01 0.01 0.00 -0.03 3 6 0.02 0.21 0.02 -0.05 -0.03 -0.01 -0.02 0.01 -0.04 4 6 -0.06 0.18 0.09 -0.00 -0.02 -0.01 -0.00 0.00 -0.02 5 6 -0.11 0.12 0.08 0.04 0.01 0.01 0.03 -0.01 -0.00 6 6 -0.00 0.07 0.01 -0.02 0.00 -0.00 0.01 -0.03 -0.03 7 6 0.07 0.12 -0.06 -0.06 -0.01 0.00 -0.00 -0.02 -0.05 8 1 0.11 0.10 -0.07 -0.08 -0.01 0.00 -0.01 -0.03 -0.06 9 1 0.01 -0.03 0.02 -0.03 0.02 -0.01 0.00 -0.04 -0.03 10 1 -0.19 0.08 0.11 0.11 0.02 0.03 0.07 -0.02 0.03 11 1 -0.09 0.21 0.12 0.01 -0.03 -0.02 -0.01 0.01 -0.01 12 1 0.03 0.32 0.02 -0.07 -0.05 -0.02 -0.05 0.02 -0.05 13 6 0.02 0.01 -0.01 0.01 -0.07 0.07 0.04 0.06 -0.08 14 6 0.00 0.00 -0.03 -0.07 -0.04 -0.02 0.08 0.05 -0.05 15 6 -0.01 -0.02 -0.03 -0.04 0.00 -0.17 0.04 -0.02 0.07 16 6 -0.04 -0.00 -0.03 -0.01 0.04 -0.19 -0.03 -0.05 0.09 17 6 -0.01 0.01 -0.02 0.07 0.02 -0.13 -0.07 -0.02 0.06 18 6 -0.01 0.00 -0.01 0.06 -0.06 0.03 -0.04 0.06 -0.06 19 1 -0.02 0.00 -0.02 0.11 -0.09 0.08 -0.10 0.10 -0.12 20 1 0.01 0.02 -0.03 0.20 0.03 -0.18 -0.13 -0.02 0.08 21 17 -0.07 0.00 -0.01 -0.11 0.00 0.08 -0.01 0.01 -0.06 22 1 0.00 -0.03 -0.02 -0.10 0.01 -0.23 0.11 -0.03 0.13 23 1 -0.01 0.01 -0.02 -0.15 -0.01 0.01 0.13 0.08 -0.07 24 6 0.10 -0.11 0.02 -0.04 0.03 0.01 0.06 -0.06 0.02 25 6 0.02 -0.20 -0.02 -0.04 0.05 0.05 -0.04 -0.08 0.16 26 6 -0.08 -0.15 0.02 0.01 0.01 0.01 -0.10 -0.10 0.08 27 6 -0.10 -0.03 0.09 0.02 -0.04 -0.04 -0.07 -0.15 -0.08 28 6 0.02 -0.03 -0.01 -0.01 -0.02 0.04 -0.02 -0.03 0.07 29 6 0.12 -0.11 -0.06 -0.05 0.02 0.07 0.04 -0.02 0.16 30 1 0.18 -0.11 -0.12 -0.09 0.02 0.11 0.02 0.03 0.27 31 1 0.02 0.06 -0.05 -0.02 -0.04 0.06 -0.02 0.06 0.08 32 1 -0.18 0.05 0.19 0.05 -0.09 -0.10 -0.09 -0.19 -0.24 33 1 -0.14 -0.18 0.02 0.04 0.03 0.01 -0.12 -0.10 0.11 34 1 0.03 -0.31 -0.01 -0.04 0.08 0.07 -0.06 -0.12 0.28 35 8 0.11 -0.15 -0.01 0.31 0.09 0.02 0.10 0.27 -0.06 36 1 0.25 -0.19 0.07 0.66 0.10 -0.09 -0.26 0.35 -0.21 16 17 18 A A A Frequencies -- 341.6931 372.6023 413.4247 Red. masses -- 5.4927 4.2812 2.8629 Frc consts -- 0.3778 0.3502 0.2883 IR Inten -- 0.1227 4.7102 0.1393 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.02 0.01 -0.04 -0.04 0.00 0.00 -0.00 2 6 0.01 0.01 0.01 -0.05 -0.06 0.11 0.00 0.00 -0.00 3 6 -0.10 0.02 -0.00 0.02 -0.07 0.13 0.11 0.03 0.05 4 6 -0.05 0.04 0.02 -0.00 -0.03 0.03 -0.12 -0.02 -0.05 5 6 0.04 0.08 0.06 -0.05 0.07 -0.01 0.01 0.00 0.00 6 6 -0.05 0.05 -0.00 -0.02 0.12 0.07 0.11 0.02 0.05 7 6 -0.08 0.04 -0.02 -0.05 0.05 0.14 -0.12 -0.02 -0.06 8 1 -0.13 0.04 -0.02 -0.08 0.11 0.23 -0.26 -0.05 -0.12 9 1 -0.07 0.03 -0.01 0.01 0.19 0.08 0.25 0.05 0.11 10 1 0.13 0.10 0.09 -0.08 0.10 -0.10 0.02 0.00 0.01 11 1 -0.05 0.03 0.00 0.04 -0.09 -0.05 -0.26 -0.05 -0.11 12 1 -0.16 0.03 -0.03 0.08 -0.11 0.16 0.25 0.06 0.11 13 6 0.01 -0.25 -0.05 0.03 0.01 -0.13 -0.00 -0.01 0.01 14 6 0.06 -0.23 -0.00 0.11 0.03 -0.09 -0.01 -0.07 0.01 15 6 0.06 0.11 0.06 0.07 -0.01 0.06 0.00 0.07 -0.01 16 6 -0.00 0.29 0.05 -0.03 -0.05 0.10 0.00 0.01 -0.01 17 6 -0.07 0.14 0.04 -0.09 -0.01 0.03 -0.00 -0.06 0.01 18 6 -0.07 -0.25 -0.02 -0.05 0.04 -0.12 0.00 0.05 -0.00 19 1 -0.15 -0.43 -0.05 -0.13 0.09 -0.20 0.01 0.13 -0.02 20 1 -0.15 0.18 0.06 -0.19 0.01 0.06 -0.00 -0.13 0.02 21 17 -0.00 -0.07 -0.05 -0.00 0.00 -0.05 0.00 -0.00 0.00 22 1 0.12 0.12 0.12 0.16 0.01 0.14 0.00 0.14 -0.03 23 1 0.13 -0.37 -0.01 0.22 0.06 -0.13 -0.02 -0.15 0.03 24 6 0.05 -0.01 0.01 -0.05 0.02 -0.04 0.00 -0.01 -0.01 25 6 0.05 0.00 0.03 -0.03 0.07 -0.01 -0.02 0.06 0.14 26 6 0.03 0.01 0.02 0.01 0.04 -0.00 0.02 -0.06 -0.12 27 6 0.04 0.03 -0.04 0.02 -0.01 -0.03 0.00 -0.00 -0.01 28 6 0.05 0.05 -0.01 -0.03 -0.01 0.02 -0.02 0.06 0.13 29 6 0.06 0.05 0.03 -0.07 0.02 0.01 0.03 -0.06 -0.13 30 1 0.09 0.08 0.04 -0.10 0.01 0.03 0.06 -0.13 -0.28 31 1 0.05 0.06 -0.02 -0.03 -0.05 0.05 -0.05 0.14 0.29 32 1 0.02 0.03 -0.09 0.06 -0.05 -0.06 0.00 -0.01 -0.03 33 1 -0.00 0.00 0.03 0.05 0.07 0.01 0.05 -0.13 -0.28 34 1 0.04 -0.02 0.04 -0.04 0.12 -0.00 -0.05 0.14 0.31 35 8 -0.03 0.04 -0.01 0.16 -0.16 -0.07 -0.00 0.01 -0.00 36 1 -0.01 0.06 -0.08 0.47 -0.20 0.00 -0.07 0.01 0.00 19 20 21 A A A Frequencies -- 418.5851 423.0426 440.4780 Red. masses -- 2.8985 2.9165 5.0490 Frc consts -- 0.2992 0.3075 0.5772 IR Inten -- 0.1848 1.0124 2.8241 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.00 -0.01 0.00 -0.01 -0.09 -0.03 -0.11 2 6 0.01 0.00 0.01 -0.01 -0.00 0.00 -0.16 -0.05 -0.05 3 6 -0.14 -0.03 -0.06 -0.00 -0.00 0.00 0.02 -0.01 0.05 4 6 0.14 0.03 0.06 0.01 -0.00 0.00 0.08 0.02 0.05 5 6 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.13 0.01 -0.05 6 6 -0.14 -0.02 -0.06 0.00 0.00 0.00 0.05 0.05 0.04 7 6 0.15 0.03 0.07 0.01 0.00 0.01 0.06 0.03 0.06 8 1 0.31 0.06 0.14 0.01 0.00 0.01 0.18 0.08 0.15 9 1 -0.32 -0.06 -0.14 -0.00 0.00 -0.00 0.15 0.08 0.08 10 1 -0.01 0.00 -0.01 -0.01 -0.00 -0.01 -0.26 -0.01 -0.12 11 1 0.30 0.06 0.13 0.02 -0.00 0.00 0.24 0.03 0.09 12 1 -0.33 -0.07 -0.14 -0.00 -0.01 0.00 0.14 0.02 0.10 13 6 0.01 -0.00 -0.01 -0.01 0.00 -0.00 -0.15 0.03 0.04 14 6 0.01 -0.06 0.00 0.00 0.20 -0.03 -0.16 -0.04 0.08 15 6 0.01 0.06 -0.00 -0.02 -0.19 0.03 -0.12 0.02 -0.02 16 6 -0.00 -0.00 0.01 0.00 -0.01 0.00 0.02 0.05 -0.06 17 6 -0.00 -0.05 0.01 0.01 0.18 -0.03 -0.04 -0.02 -0.06 18 6 0.01 0.06 -0.01 -0.02 -0.18 0.03 -0.08 -0.02 0.03 19 1 0.01 0.13 -0.03 -0.03 -0.41 0.07 -0.00 -0.06 0.10 20 1 -0.01 -0.11 0.03 0.02 0.38 -0.06 -0.04 -0.09 -0.05 21 17 -0.01 0.00 -0.00 0.01 0.00 0.00 0.14 -0.01 0.05 22 1 0.03 0.13 -0.01 -0.04 -0.41 0.06 -0.23 -0.01 -0.11 23 1 0.01 -0.12 0.01 0.01 0.42 -0.06 -0.18 -0.10 0.09 24 6 -0.01 0.00 -0.01 0.00 -0.00 -0.01 0.07 -0.09 -0.09 25 6 -0.02 0.06 0.10 -0.01 0.04 0.08 0.05 -0.03 0.07 26 6 0.02 -0.04 -0.10 0.02 -0.03 -0.07 -0.01 -0.00 0.07 27 6 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.02 -0.01 -0.11 28 6 -0.02 0.04 0.10 -0.01 0.04 0.08 0.02 0.07 0.04 29 6 0.01 -0.05 -0.11 0.01 -0.03 -0.08 0.07 0.03 0.05 30 1 0.03 -0.11 -0.24 0.03 -0.07 -0.17 0.11 0.10 0.14 31 1 -0.04 0.10 0.23 -0.03 0.08 0.17 0.01 0.15 0.12 32 1 0.01 -0.01 -0.00 0.01 -0.01 -0.02 -0.00 -0.04 -0.22 33 1 0.05 -0.10 -0.23 0.03 -0.07 -0.16 -0.08 0.01 0.16 34 1 -0.05 0.12 0.23 -0.03 0.08 0.17 0.04 -0.03 0.18 35 8 -0.00 -0.00 0.01 0.00 -0.00 -0.01 0.03 -0.00 -0.17 36 1 0.01 -0.01 0.01 -0.12 -0.01 0.01 0.16 0.00 -0.20 22 23 24 A A A Frequencies -- 496.7113 515.0068 547.7773 Red. masses -- 6.0458 3.2005 3.2638 Frc consts -- 0.8789 0.5001 0.5770 IR Inten -- 18.8813 10.7400 7.9888 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.10 -0.01 0.09 0.01 0.04 0.03 -0.03 2 6 0.05 0.06 0.02 -0.14 0.00 -0.03 0.20 0.04 0.11 3 6 0.02 0.01 -0.05 0.00 -0.01 -0.01 0.03 -0.00 0.03 4 6 -0.01 -0.02 -0.04 0.07 -0.01 -0.00 -0.09 -0.03 -0.04 5 6 0.06 -0.06 -0.00 -0.06 -0.06 -0.06 0.14 0.03 0.06 6 6 -0.02 -0.06 -0.00 0.05 -0.01 0.04 -0.10 -0.01 -0.04 7 6 0.01 -0.02 -0.01 -0.01 -0.02 0.03 0.03 0.00 0.03 8 1 -0.01 -0.06 -0.07 0.10 -0.02 0.06 -0.16 -0.03 -0.05 9 1 -0.07 -0.05 -0.03 0.17 0.05 0.09 -0.36 -0.05 -0.15 10 1 0.08 -0.06 0.01 -0.09 -0.07 -0.08 0.18 0.04 0.07 11 1 -0.08 0.00 -0.02 0.19 0.03 0.07 -0.34 -0.08 -0.16 12 1 -0.03 -0.03 -0.07 0.13 -0.03 0.04 -0.17 -0.06 -0.06 13 6 -0.13 -0.01 -0.09 0.04 0.22 -0.05 -0.01 0.16 -0.01 14 6 -0.12 -0.01 -0.09 0.05 -0.05 -0.01 -0.05 0.01 0.01 15 6 -0.12 0.02 0.01 0.04 -0.07 0.01 -0.06 -0.05 -0.00 16 6 -0.06 -0.00 0.02 0.03 0.23 -0.03 -0.01 0.14 -0.04 17 6 -0.19 0.00 -0.06 0.02 -0.06 0.02 -0.04 -0.05 -0.00 18 6 -0.18 0.00 -0.14 0.03 -0.05 -0.01 -0.04 0.01 0.02 19 1 -0.22 0.03 -0.18 -0.00 -0.36 0.04 -0.05 -0.18 0.06 20 1 -0.33 0.03 -0.02 -0.01 -0.41 0.08 -0.04 -0.30 0.04 21 17 0.18 -0.01 0.03 -0.04 -0.01 -0.01 0.04 -0.01 0.01 22 1 -0.13 0.05 -0.01 0.05 -0.40 0.09 -0.10 -0.31 0.01 23 1 -0.05 0.01 -0.11 0.06 -0.35 0.03 -0.09 -0.17 0.04 24 6 -0.03 0.09 0.21 -0.00 0.06 0.08 0.03 -0.02 -0.10 25 6 0.01 -0.02 0.01 -0.02 0.01 0.00 -0.02 0.00 -0.03 26 6 0.02 -0.06 -0.09 -0.02 -0.02 -0.05 -0.03 0.02 0.04 27 6 -0.02 0.06 0.13 -0.04 -0.01 0.07 -0.01 -0.06 -0.05 28 6 0.03 -0.03 -0.08 -0.00 -0.04 -0.02 -0.01 -0.00 0.05 29 6 0.02 -0.01 -0.01 0.00 -0.02 0.01 0.00 -0.02 -0.01 30 1 0.06 -0.08 -0.18 -0.01 -0.07 -0.06 -0.04 0.01 0.08 31 1 0.06 -0.11 -0.28 0.01 -0.06 -0.12 -0.03 0.06 0.15 32 1 -0.05 0.12 0.23 -0.04 0.00 0.11 0.00 -0.08 -0.07 33 1 0.04 -0.15 -0.28 0.01 -0.05 -0.14 -0.02 0.09 0.16 34 1 0.03 -0.09 -0.13 -0.01 -0.04 -0.05 -0.03 0.02 0.06 35 8 0.17 0.04 0.13 0.02 0.01 0.00 -0.01 -0.06 -0.04 36 1 0.11 0.05 0.13 0.01 -0.01 0.06 0.10 -0.10 0.05 25 26 27 A A A Frequencies -- 593.7693 635.4371 636.6487 Red. masses -- 4.2942 6.3014 6.3915 Frc consts -- 0.8920 1.4991 1.5263 IR Inten -- 3.1044 0.4319 0.0188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 0.14 0.01 -0.03 0.01 0.02 -0.00 -0.01 2 6 -0.07 0.03 -0.04 0.02 0.01 -0.07 -0.04 -0.07 0.10 3 6 -0.01 0.05 -0.07 0.06 -0.06 -0.12 -0.13 0.09 0.24 4 6 0.04 0.04 -0.00 0.01 -0.16 0.07 -0.01 0.29 -0.09 5 6 -0.05 -0.04 -0.02 -0.03 -0.02 0.06 0.03 0.06 -0.10 6 6 0.05 -0.03 0.01 -0.06 0.06 0.13 0.14 -0.10 -0.26 7 6 -0.01 -0.01 -0.05 -0.01 0.15 -0.06 0.01 -0.26 0.08 8 1 0.09 -0.03 -0.06 0.03 0.11 -0.11 -0.04 -0.17 0.20 9 1 0.17 -0.01 0.06 -0.03 -0.03 0.15 0.13 0.04 -0.27 10 1 -0.05 -0.06 0.01 0.03 0.08 -0.11 -0.07 -0.10 0.22 11 1 0.13 0.11 0.10 -0.00 -0.12 0.12 0.07 0.20 -0.20 12 1 0.08 0.07 -0.03 0.06 0.04 -0.13 -0.09 -0.04 0.26 13 6 0.01 0.02 -0.05 0.00 0.02 0.01 0.00 0.00 -0.00 14 6 0.00 0.00 -0.08 0.01 0.02 0.01 -0.01 0.00 -0.01 15 6 -0.01 -0.02 0.01 0.01 -0.02 -0.01 -0.01 -0.00 0.00 16 6 -0.02 0.04 0.02 0.00 0.03 -0.01 -0.01 0.01 0.00 17 6 -0.04 -0.01 0.01 -0.01 -0.02 -0.01 -0.00 -0.00 0.01 18 6 -0.01 0.00 -0.07 -0.02 0.03 0.01 0.00 0.01 -0.00 19 1 -0.07 -0.06 -0.11 -0.02 -0.01 0.02 0.00 0.00 -0.00 20 1 -0.10 -0.08 0.04 -0.01 -0.10 0.00 -0.00 -0.02 0.01 21 17 0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 22 1 0.03 -0.09 0.06 0.01 -0.10 0.00 -0.01 -0.01 0.00 23 1 0.04 -0.06 -0.09 0.00 -0.02 0.02 -0.01 -0.00 -0.01 24 6 -0.01 -0.12 -0.16 -0.12 0.03 -0.03 -0.06 0.03 -0.02 25 6 0.03 -0.03 -0.07 -0.25 -0.09 -0.00 -0.15 -0.04 0.00 26 6 0.02 0.06 0.10 0.07 -0.27 0.14 0.03 -0.15 0.07 27 6 0.06 -0.02 -0.15 0.11 -0.04 0.04 0.06 -0.02 0.03 28 6 -0.05 0.06 0.08 0.27 0.09 0.00 0.16 0.05 -0.00 29 6 -0.04 -0.01 -0.08 -0.06 0.25 -0.12 -0.03 0.14 -0.06 30 1 -0.05 0.11 0.14 -0.17 0.18 -0.12 -0.10 0.10 -0.06 31 1 -0.11 0.14 0.42 0.27 -0.06 0.07 0.16 -0.04 0.02 32 1 0.07 -0.02 -0.13 -0.19 0.12 -0.09 -0.11 0.06 -0.04 33 1 -0.06 0.18 0.42 0.18 -0.21 0.12 0.11 -0.12 0.05 34 1 -0.00 0.12 0.09 -0.24 0.07 -0.08 -0.14 0.04 -0.05 35 8 0.04 -0.01 0.29 -0.01 0.01 -0.01 -0.00 -0.01 0.01 36 1 -0.03 0.01 0.26 -0.04 0.03 -0.04 -0.01 -0.01 0.02 28 29 30 A A A Frequencies -- 647.3880 649.1481 685.1936 Red. masses -- 5.5021 6.2536 6.1516 Frc consts -- 1.3587 1.5526 1.7016 IR Inten -- 21.6731 6.3606 2.3038 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.17 -0.00 -0.03 -0.11 0.00 0.18 -0.02 -0.00 2 6 -0.06 0.13 0.06 0.04 -0.09 -0.04 0.07 -0.16 -0.06 3 6 0.02 0.04 -0.08 0.00 -0.04 0.05 -0.09 -0.13 0.08 4 6 0.04 0.02 -0.08 -0.04 -0.03 0.06 0.02 -0.09 0.14 5 6 0.04 -0.14 -0.06 -0.02 0.10 0.05 -0.14 0.15 0.04 6 6 -0.04 -0.03 0.12 0.01 0.03 -0.07 0.10 0.06 -0.11 7 6 -0.06 -0.02 0.11 0.04 0.03 -0.08 -0.01 0.02 -0.17 8 1 0.02 -0.09 0.03 -0.01 0.07 -0.03 -0.01 0.13 -0.01 9 1 -0.02 0.14 0.11 -0.01 -0.10 -0.07 0.32 -0.12 0.00 10 1 0.06 -0.12 -0.09 -0.02 0.09 0.05 -0.06 0.17 0.05 11 1 0.01 0.10 0.04 -0.04 -0.09 -0.03 0.30 -0.18 0.07 12 1 0.05 -0.10 -0.05 -0.03 0.07 0.03 -0.04 0.06 0.10 13 6 0.01 -0.04 -0.05 0.01 0.00 -0.09 0.11 -0.01 0.02 14 6 -0.12 -0.08 -0.12 -0.19 0.03 -0.21 -0.05 -0.01 -0.10 15 6 -0.15 0.08 0.06 -0.26 -0.00 0.13 -0.06 -0.02 -0.08 16 6 -0.02 -0.08 0.07 -0.01 0.08 0.08 -0.12 0.01 -0.03 17 6 0.12 0.07 0.11 0.20 -0.02 0.21 -0.06 0.01 0.08 18 6 0.14 -0.09 -0.06 0.27 0.01 -0.13 -0.05 0.03 0.09 19 1 0.11 0.03 -0.12 0.19 -0.07 -0.17 -0.15 0.02 0.01 20 1 0.07 0.32 0.09 0.09 -0.17 0.27 0.02 -0.02 0.05 21 17 -0.00 0.00 0.01 -0.01 0.00 0.02 0.06 -0.00 0.01 22 1 -0.09 0.32 0.06 -0.20 -0.17 0.21 -0.01 -0.02 -0.03 23 1 -0.05 0.04 -0.15 -0.08 -0.06 -0.23 -0.18 0.02 -0.05 24 6 0.08 0.13 -0.07 -0.06 -0.08 0.05 0.08 0.14 -0.05 25 6 -0.10 0.03 -0.08 0.06 -0.03 0.06 -0.11 0.12 -0.08 26 6 -0.10 0.02 0.01 0.07 -0.04 -0.01 -0.10 0.11 -0.06 27 6 -0.07 -0.16 0.01 0.05 0.11 0.01 -0.09 -0.15 0.05 28 6 0.13 -0.02 0.07 -0.07 0.01 -0.05 0.10 -0.05 0.05 29 6 0.12 -0.02 -0.01 -0.08 0.03 0.01 0.10 -0.03 0.03 30 1 -0.03 -0.07 0.05 0.02 0.06 -0.04 -0.05 -0.13 0.01 31 1 0.12 0.17 0.11 -0.06 -0.12 -0.10 0.11 0.10 -0.05 32 1 -0.12 -0.13 0.01 0.06 0.10 0.00 -0.05 -0.18 0.03 33 1 0.04 0.16 0.11 -0.02 -0.13 -0.09 0.10 0.21 -0.10 34 1 -0.12 -0.07 0.04 0.07 0.04 -0.02 -0.11 -0.02 -0.06 35 8 -0.01 -0.05 -0.06 0.02 0.04 -0.03 -0.04 0.01 0.09 36 1 0.08 -0.15 0.18 0.02 0.08 -0.17 -0.03 0.02 0.04 31 32 33 A A A Frequencies -- 715.0661 716.2588 741.6086 Red. masses -- 1.6561 1.5883 4.4672 Frc consts -- 0.4989 0.4801 1.4476 IR Inten -- 45.5908 42.8704 1.1183 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.08 -0.02 -0.01 2 6 -0.08 -0.03 -0.04 0.00 0.00 0.00 0.02 0.07 0.05 3 6 0.05 0.00 0.03 -0.00 0.00 -0.00 -0.03 0.05 -0.07 4 6 -0.12 -0.03 -0.04 0.01 0.00 -0.00 0.01 0.07 -0.07 5 6 0.05 0.02 0.03 -0.00 -0.00 -0.00 -0.02 -0.09 -0.06 6 6 -0.12 -0.02 -0.06 0.00 0.00 0.01 -0.05 -0.01 0.09 7 6 0.07 0.02 0.01 -0.00 0.00 -0.00 -0.07 -0.02 0.07 8 1 0.44 0.09 0.19 -0.01 -0.01 -0.01 0.11 -0.03 0.09 9 1 0.20 0.02 0.08 -0.00 0.00 0.00 0.21 0.18 0.20 10 1 0.54 0.12 0.24 -0.02 -0.01 -0.01 0.28 -0.03 0.07 11 1 0.20 0.02 0.08 -0.00 0.00 0.00 0.23 0.19 0.14 12 1 0.44 0.10 0.20 -0.01 -0.00 -0.01 0.13 0.01 0.00 13 6 -0.00 0.02 -0.00 0.01 0.00 0.00 0.14 -0.12 0.05 14 6 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.01 0.02 -0.16 15 6 0.00 0.01 0.00 0.00 -0.00 -0.01 0.01 -0.09 -0.15 16 6 0.00 -0.02 0.00 -0.01 0.00 -0.00 -0.17 0.10 -0.06 17 6 -0.00 0.01 -0.01 -0.00 0.00 0.00 -0.04 -0.03 0.17 18 6 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 -0.04 0.09 0.16 19 1 0.00 -0.03 0.00 -0.01 0.01 -0.00 -0.18 0.22 0.02 20 1 -0.01 0.03 -0.01 0.00 0.01 -0.00 0.14 -0.11 0.12 21 17 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.06 -0.00 0.01 22 1 0.00 0.03 -0.00 0.00 0.00 -0.00 0.14 -0.13 -0.03 23 1 0.00 -0.03 0.01 -0.01 0.00 -0.00 -0.18 0.22 -0.12 24 6 0.00 0.01 -0.00 0.02 -0.03 -0.08 -0.02 -0.05 -0.01 25 6 -0.01 0.01 -0.00 -0.01 0.03 0.05 0.03 -0.02 0.04 26 6 -0.01 0.00 -0.01 0.02 -0.05 -0.12 0.04 -0.03 0.02 27 6 -0.00 -0.01 0.00 -0.01 0.02 0.05 0.03 0.06 0.01 28 6 0.01 -0.00 -0.00 0.02 -0.05 -0.11 -0.07 -0.00 -0.02 29 6 0.01 -0.00 -0.00 -0.01 0.02 0.05 -0.07 0.01 0.01 30 1 -0.01 0.00 0.02 -0.09 0.20 0.44 -0.01 0.01 -0.05 31 1 0.01 0.02 0.02 -0.03 0.10 0.21 -0.06 -0.13 -0.10 32 1 -0.01 0.00 0.03 -0.09 0.25 0.54 0.06 -0.00 -0.10 33 1 0.00 0.02 0.01 -0.03 0.10 0.21 -0.01 -0.13 -0.10 34 1 -0.01 0.01 0.01 -0.08 0.20 0.44 0.05 -0.01 -0.03 35 8 -0.00 0.00 0.01 -0.01 -0.01 0.01 -0.03 -0.00 -0.08 36 1 -0.01 0.00 0.01 0.02 -0.01 0.02 0.02 -0.02 -0.07 34 35 36 A A A Frequencies -- 742.9329 776.7120 783.7538 Red. masses -- 4.0119 2.3345 2.2549 Frc consts -- 1.3047 0.8298 0.8161 IR Inten -- 5.3371 44.1800 29.2477 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.00 0.04 0.02 -0.01 -0.02 0.04 0.01 2 6 -0.01 -0.01 -0.01 0.20 0.04 0.09 -0.02 -0.02 -0.01 3 6 0.01 -0.01 0.01 -0.09 -0.02 -0.03 0.00 -0.02 0.03 4 6 0.01 -0.01 0.01 0.02 -0.00 0.01 -0.00 -0.02 0.01 5 6 0.01 0.01 0.01 -0.12 -0.02 -0.05 0.01 0.02 0.01 6 6 0.01 0.01 -0.01 0.01 0.00 0.00 0.01 -0.00 -0.02 7 6 0.01 0.01 -0.01 -0.09 -0.02 -0.04 0.02 -0.00 -0.01 8 1 -0.06 -0.00 -0.03 0.02 0.00 0.01 -0.00 0.01 0.01 9 1 -0.10 -0.04 -0.05 0.51 0.10 0.23 -0.05 -0.03 -0.05 10 1 -0.11 -0.01 -0.05 0.42 0.09 0.18 -0.05 0.01 -0.02 11 1 -0.08 -0.05 -0.04 0.48 0.08 0.20 -0.03 -0.06 -0.04 12 1 -0.05 -0.01 -0.01 -0.03 -0.01 -0.00 -0.00 -0.01 0.03 13 6 0.09 0.27 -0.03 -0.03 0.04 -0.01 0.02 -0.02 0.01 14 6 -0.00 -0.14 -0.07 -0.02 0.00 0.06 0.01 -0.01 -0.03 15 6 0.01 0.13 -0.10 -0.03 0.03 0.05 0.01 -0.02 -0.03 16 6 -0.10 -0.22 0.02 0.05 -0.04 0.01 -0.02 0.02 -0.01 17 6 -0.01 0.16 0.06 0.00 0.01 -0.06 -0.00 -0.01 0.03 18 6 -0.03 -0.11 0.10 0.01 -0.02 -0.04 -0.00 0.00 0.03 19 1 -0.13 -0.46 0.11 0.05 -0.12 0.01 -0.02 0.09 -0.00 20 1 0.09 0.28 0.01 -0.05 -0.01 -0.04 0.04 0.03 0.01 21 17 0.03 0.00 0.01 -0.01 0.00 -0.00 0.01 -0.00 0.00 22 1 0.10 0.29 -0.06 -0.09 -0.00 0.01 0.04 0.02 -0.01 23 1 -0.10 -0.46 0.00 0.02 -0.11 0.06 -0.01 0.08 -0.03 24 6 -0.03 -0.04 0.01 -0.01 0.00 0.03 -0.04 0.09 0.21 25 6 0.02 -0.03 0.03 0.02 -0.02 -0.00 0.03 -0.06 -0.07 26 6 0.04 -0.05 0.03 0.01 -0.02 0.01 0.01 -0.02 0.02 27 6 0.03 0.05 -0.01 0.01 0.01 -0.02 0.03 -0.04 -0.12 28 6 -0.07 0.00 -0.01 -0.03 -0.00 -0.00 -0.02 0.01 0.01 29 6 -0.08 0.02 -0.01 -0.02 -0.01 -0.02 0.00 -0.04 -0.09 30 1 -0.04 0.03 -0.03 -0.01 0.01 -0.00 0.00 -0.01 -0.03 31 1 -0.07 -0.11 -0.01 -0.05 -0.00 0.08 -0.11 0.21 0.49 32 1 0.04 0.03 -0.05 0.00 0.04 0.06 -0.07 0.22 0.42 33 1 -0.02 -0.11 -0.00 -0.03 -0.00 0.09 -0.11 0.20 0.53 34 1 0.03 0.02 -0.02 0.02 -0.00 0.01 0.01 -0.00 0.02 35 8 -0.01 0.00 -0.01 -0.00 -0.01 -0.04 0.00 0.02 -0.07 36 1 0.02 -0.01 0.02 0.02 -0.03 0.01 0.01 0.00 -0.04 37 38 39 A A A Frequencies -- 835.9318 840.2301 859.2176 Red. masses -- 1.5814 1.3196 1.2474 Frc consts -- 0.6511 0.5489 0.5426 IR Inten -- 34.8278 8.9946 0.1584 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.08 -0.00 0.00 0.04 0.00 0.00 0.00 -0.00 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 -0.01 -0.02 0.02 0.00 -0.01 0.01 -0.06 -0.01 -0.03 4 6 -0.00 -0.03 0.02 0.00 -0.02 0.01 -0.06 -0.01 -0.03 5 6 -0.01 0.02 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 6 6 0.01 0.00 -0.03 0.01 -0.00 -0.01 0.06 0.01 0.03 7 6 0.01 0.00 -0.02 0.00 0.00 -0.01 0.06 0.01 0.03 8 1 -0.01 0.00 -0.02 0.01 0.01 -0.00 -0.40 -0.07 -0.19 9 1 0.02 -0.03 -0.02 0.02 -0.02 -0.01 -0.42 -0.08 -0.19 10 1 0.01 0.02 0.00 0.00 0.01 -0.00 0.01 0.00 0.00 11 1 0.04 -0.05 -0.00 -0.00 -0.03 -0.01 0.43 0.09 0.19 12 1 -0.00 -0.01 0.02 -0.02 -0.01 0.00 0.40 0.09 0.17 13 6 0.00 0.07 -0.01 0.00 0.03 -0.00 -0.00 -0.00 0.00 14 6 -0.00 -0.03 0.01 -0.00 -0.08 0.01 -0.00 -0.00 0.00 15 6 -0.00 -0.03 0.01 -0.01 -0.10 0.02 -0.00 -0.00 0.00 16 6 0.01 0.08 -0.01 0.01 0.04 -0.00 0.00 -0.00 0.00 17 6 -0.01 -0.11 0.01 0.00 0.04 -0.01 0.00 0.01 -0.00 18 6 -0.01 -0.10 0.01 0.00 0.03 -0.01 0.00 0.00 -0.00 19 1 0.04 0.60 -0.11 -0.01 -0.23 0.04 -0.01 -0.03 0.00 20 1 0.04 0.67 -0.12 -0.03 -0.30 0.05 -0.00 -0.04 0.01 21 17 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 22 1 0.01 0.15 -0.02 0.04 0.67 -0.10 -0.00 0.02 -0.00 23 1 0.01 0.17 -0.02 0.02 0.58 -0.07 0.00 0.01 -0.00 24 6 0.01 -0.01 -0.03 0.00 -0.01 -0.01 0.00 -0.00 -0.00 25 6 0.01 -0.02 0.01 0.01 -0.01 0.01 0.00 -0.01 -0.02 26 6 0.01 -0.03 0.02 0.01 -0.01 0.01 0.00 -0.01 -0.02 27 6 0.01 0.02 0.01 0.00 0.01 0.00 0.00 -0.00 -0.00 28 6 -0.03 0.00 0.00 -0.02 -0.00 -0.01 -0.01 0.01 0.02 29 6 -0.03 0.01 0.00 -0.01 0.00 -0.00 -0.01 0.01 0.02 30 1 -0.02 0.01 -0.01 -0.02 0.02 0.03 0.03 -0.07 -0.16 31 1 -0.02 -0.08 -0.07 -0.02 -0.02 0.01 0.03 -0.08 -0.17 32 1 0.02 -0.02 -0.08 0.01 -0.00 -0.03 0.00 0.00 0.00 33 1 -0.01 -0.06 -0.01 -0.00 -0.04 -0.03 -0.03 0.07 0.16 34 1 0.00 0.01 0.07 0.01 -0.01 -0.01 -0.03 0.07 0.15 35 8 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 36 1 0.01 -0.05 0.12 -0.01 -0.03 0.07 -0.01 -0.00 0.01 40 41 42 A A A Frequencies -- 861.9344 911.5920 914.9905 Red. masses -- 1.2468 2.7225 2.2299 Frc consts -- 0.5458 1.3330 1.0999 IR Inten -- 0.1932 16.7962 23.5053 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.09 0.25 0.04 0.21 0.05 -0.01 2 6 0.00 0.00 0.00 -0.02 0.06 0.02 -0.01 -0.01 -0.02 3 6 -0.02 -0.01 -0.01 -0.01 -0.04 0.05 -0.07 -0.01 -0.02 4 6 -0.02 -0.01 -0.01 -0.00 -0.10 0.05 0.01 0.01 -0.00 5 6 -0.00 0.00 -0.00 -0.01 0.03 0.01 0.09 0.01 0.03 6 6 0.03 0.01 0.01 0.04 -0.01 -0.09 0.00 0.01 0.03 7 6 0.02 0.00 0.01 0.02 0.01 -0.04 -0.08 -0.02 -0.02 8 1 -0.15 -0.03 -0.07 0.02 0.00 -0.06 0.45 0.08 0.22 9 1 -0.17 -0.03 -0.07 0.07 -0.10 -0.08 -0.10 0.02 -0.02 10 1 0.00 0.00 -0.00 0.01 0.04 -0.00 -0.49 -0.09 -0.25 11 1 0.17 0.03 0.07 0.04 -0.17 -0.03 -0.07 -0.01 -0.04 12 1 0.15 0.03 0.07 -0.03 -0.06 0.05 0.40 0.09 0.18 13 6 -0.00 0.00 -0.00 -0.03 -0.12 0.02 0.05 -0.04 0.01 14 6 -0.00 0.00 0.00 0.02 0.01 -0.03 -0.02 0.01 0.04 15 6 -0.00 0.00 0.00 0.04 0.05 -0.04 -0.07 0.03 0.06 16 6 0.00 0.00 -0.00 -0.02 -0.04 0.01 0.03 -0.01 0.00 17 6 0.00 -0.01 0.00 0.01 0.05 0.02 -0.03 0.00 -0.07 18 6 0.00 -0.00 0.00 0.00 0.02 0.00 -0.00 0.00 -0.03 19 1 0.00 0.03 -0.01 -0.00 -0.01 0.01 -0.00 -0.01 -0.03 20 1 0.00 0.04 -0.01 0.00 -0.34 0.08 -0.10 -0.10 -0.04 21 17 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 22 1 -0.00 -0.01 0.00 0.05 -0.40 0.07 -0.15 -0.11 0.02 23 1 0.00 -0.01 0.00 0.02 -0.02 -0.03 -0.05 0.02 0.06 24 6 -0.00 0.00 0.01 0.01 0.02 -0.04 0.03 0.03 -0.01 25 6 -0.01 0.02 0.06 0.05 -0.05 -0.02 0.01 -0.01 0.01 26 6 -0.01 0.03 0.06 0.02 -0.06 0.04 0.02 -0.04 0.02 27 6 -0.00 0.00 0.00 -0.01 0.04 0.04 0.02 0.01 -0.00 28 6 0.01 -0.03 -0.06 -0.04 0.00 -0.00 -0.08 -0.02 -0.01 29 6 0.01 -0.03 -0.06 -0.00 -0.02 -0.03 -0.05 0.02 -0.02 30 1 -0.08 0.19 0.40 -0.07 0.10 0.24 -0.06 0.01 -0.03 31 1 -0.08 0.20 0.43 -0.03 -0.05 -0.05 -0.09 -0.09 0.03 32 1 -0.00 0.00 -0.00 0.02 -0.10 -0.32 0.05 -0.01 0.03 33 1 0.07 -0.20 -0.42 -0.04 -0.15 -0.05 -0.01 -0.06 0.03 34 1 0.07 -0.18 -0.39 -0.00 0.06 0.29 0.02 -0.03 0.00 35 8 -0.00 -0.00 0.00 0.00 -0.00 -0.04 -0.03 0.00 -0.02 36 1 0.02 -0.00 -0.00 0.07 -0.16 0.39 -0.00 -0.04 0.08 43 44 45 A A A Frequencies -- 946.6381 954.7616 977.2072 Red. masses -- 1.5694 2.1804 1.4873 Frc consts -- 0.8286 1.1711 0.8368 IR Inten -- 0.2835 5.5796 1.6188 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 -0.03 0.17 0.00 -0.02 -0.03 -0.05 -0.01 2 6 -0.03 0.01 -0.01 -0.10 -0.05 -0.06 0.03 -0.01 0.01 3 6 0.02 -0.00 0.02 0.08 0.02 0.03 -0.00 0.00 -0.02 4 6 0.00 -0.02 0.01 0.01 0.02 -0.01 -0.01 0.01 -0.01 5 6 -0.02 -0.00 -0.01 -0.07 -0.02 -0.04 0.01 0.00 0.01 6 6 0.01 -0.00 -0.02 -0.02 0.01 0.04 -0.01 0.00 0.01 7 6 0.03 0.01 0.01 0.08 0.01 0.06 -0.02 -0.01 -0.00 8 1 -0.12 -0.03 -0.07 -0.43 -0.09 -0.17 0.07 0.01 0.04 9 1 0.01 -0.01 -0.01 -0.07 0.04 0.01 0.01 0.01 0.02 10 1 0.14 0.04 0.04 0.45 0.10 0.17 -0.08 -0.02 -0.03 11 1 -0.02 -0.04 -0.02 -0.11 0.01 -0.05 0.05 0.04 0.02 12 1 -0.12 -0.03 -0.04 -0.37 -0.07 -0.17 0.04 0.02 0.00 13 6 0.00 -0.03 0.01 0.07 -0.02 0.01 -0.01 0.06 -0.01 14 6 -0.00 -0.01 0.01 -0.02 -0.01 0.03 -0.00 -0.08 0.01 15 6 -0.00 0.03 0.00 -0.06 0.03 0.05 0.01 0.06 -0.02 16 6 0.00 -0.01 0.00 0.02 -0.01 0.00 0.00 -0.02 0.01 17 6 -0.00 0.02 -0.01 -0.02 0.01 -0.06 0.01 0.09 -0.00 18 6 0.00 -0.00 -0.00 -0.00 -0.02 -0.02 -0.01 -0.11 0.02 19 1 -0.00 0.06 -0.02 -0.02 0.09 -0.06 0.04 0.58 -0.10 20 1 -0.02 -0.11 0.02 -0.07 -0.14 -0.03 -0.02 -0.48 0.09 21 17 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 22 1 -0.02 -0.16 0.03 -0.13 -0.12 0.02 -0.00 -0.34 0.05 23 1 -0.00 0.09 -0.01 -0.04 0.11 0.03 0.01 0.46 -0.06 24 6 0.03 -0.01 -0.08 0.03 0.05 0.04 -0.02 -0.02 0.02 25 6 -0.00 0.03 0.09 0.01 -0.02 -0.04 -0.01 0.00 -0.01 26 6 0.01 -0.03 0.01 0.01 -0.02 0.01 -0.01 0.02 -0.01 27 6 0.02 -0.04 -0.08 0.01 0.01 0.04 0.00 0.00 0.00 28 6 -0.03 -0.00 -0.00 -0.06 -0.01 -0.01 0.03 0.00 0.00 29 6 -0.03 0.04 0.08 -0.03 0.00 -0.05 0.01 -0.01 0.00 30 1 0.06 -0.19 -0.43 -0.08 0.10 0.15 0.02 -0.00 0.00 31 1 -0.03 -0.03 -0.01 -0.07 -0.06 0.05 0.02 0.02 0.02 32 1 -0.09 0.23 0.48 0.08 -0.11 -0.17 0.01 -0.00 -0.01 33 1 -0.01 -0.05 0.01 0.01 -0.02 0.02 0.01 0.03 -0.02 34 1 0.10 -0.23 -0.47 -0.03 0.07 0.20 -0.02 0.03 0.02 35 8 -0.00 -0.00 0.03 -0.02 0.00 0.01 0.01 -0.00 0.01 36 1 0.00 -0.05 0.15 -0.02 0.02 -0.03 -0.02 0.03 -0.08 46 47 48 A A A Frequencies -- 983.8592 987.7894 992.2834 Red. masses -- 1.3678 1.3672 1.3803 Frc consts -- 0.7801 0.7860 0.8007 IR Inten -- 0.0280 0.0668 0.1264 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 2 6 0.00 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 3 6 0.01 0.00 0.01 -0.08 -0.02 -0.04 -0.00 -0.00 -0.00 4 6 -0.01 0.00 -0.01 0.06 0.01 0.03 -0.00 -0.00 -0.00 5 6 -0.00 -0.00 -0.00 0.02 0.01 0.01 0.00 0.00 0.00 6 6 0.01 0.00 0.01 -0.09 -0.02 -0.04 -0.00 0.00 0.00 7 6 -0.01 0.00 -0.01 0.08 0.01 0.04 0.00 -0.00 0.00 8 1 0.08 0.02 0.04 -0.47 -0.09 -0.21 -0.00 -0.01 -0.00 9 1 -0.08 -0.02 -0.03 0.49 0.10 0.22 0.01 0.01 0.01 10 1 0.01 -0.00 0.01 -0.13 -0.02 -0.06 -0.01 0.00 -0.01 11 1 0.06 0.02 0.03 -0.32 -0.06 -0.14 0.00 -0.00 -0.00 12 1 -0.06 -0.01 -0.03 0.42 0.10 0.18 0.00 0.00 0.00 13 6 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 14 6 -0.01 -0.11 0.01 -0.00 -0.02 0.00 -0.00 0.01 0.00 15 6 0.01 0.08 -0.01 0.00 0.01 -0.00 -0.00 -0.01 0.00 16 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 17 6 -0.01 -0.07 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 18 6 0.01 0.08 -0.02 0.00 0.01 -0.00 0.00 -0.01 0.00 19 1 -0.02 -0.45 0.08 -0.01 -0.06 0.01 0.01 0.07 -0.01 20 1 0.01 0.39 -0.06 0.00 0.05 -0.01 -0.00 -0.05 0.01 21 17 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 22 1 -0.02 -0.46 0.07 -0.00 -0.08 0.01 0.00 0.03 -0.01 23 1 -0.00 0.59 -0.07 -0.00 0.11 -0.01 -0.00 -0.04 0.01 24 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.04 0.08 26 6 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.01 -0.04 -0.08 27 6 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.01 28 6 0.01 0.00 0.01 0.00 -0.00 -0.00 -0.01 0.04 0.07 29 6 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.01 -0.04 -0.09 30 1 -0.01 0.02 0.05 0.00 0.01 0.01 -0.09 0.21 0.46 31 1 0.01 -0.01 -0.03 -0.00 0.00 0.01 0.07 -0.18 -0.40 32 1 0.00 -0.01 -0.03 0.00 -0.01 -0.01 0.00 -0.03 -0.06 33 1 -0.01 0.03 0.05 0.00 0.00 0.00 -0.08 0.20 0.45 34 1 0.00 -0.01 -0.03 -0.00 0.00 0.00 0.08 -0.20 -0.45 35 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 36 1 -0.01 0.01 -0.02 -0.01 0.00 -0.00 0.01 0.00 -0.00 49 50 51 A A A Frequencies -- 1002.9286 1005.8557 1020.6210 Red. masses -- 1.3184 1.3220 6.3359 Frc consts -- 0.7813 0.7880 3.8885 IR Inten -- 0.6925 1.0110 3.4647 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 0.01 -0.01 0.03 0.02 0.01 -0.14 2 6 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.00 -0.02 3 6 0.06 0.01 0.02 0.01 0.00 -0.00 -0.12 0.01 0.28 4 6 -0.09 -0.02 -0.04 -0.00 0.00 -0.00 0.00 0.02 -0.01 5 6 0.08 0.02 0.04 0.00 0.00 0.00 0.10 -0.25 -0.11 6 6 -0.06 -0.01 -0.02 -0.00 -0.00 -0.00 -0.03 0.00 0.05 7 6 0.02 -0.00 0.02 0.00 -0.00 0.00 0.02 0.22 -0.15 8 1 -0.19 -0.04 -0.09 -0.02 -0.01 -0.01 0.03 0.20 -0.20 9 1 0.36 0.08 0.17 0.02 -0.00 0.01 0.00 0.06 0.04 10 1 -0.47 -0.08 -0.21 -0.03 -0.00 0.00 0.11 -0.23 -0.17 11 1 0.52 0.10 0.22 0.02 0.01 0.01 0.01 -0.00 -0.02 12 1 -0.35 -0.08 -0.16 -0.02 -0.01 -0.01 -0.13 0.02 0.28 13 6 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.00 -0.01 14 6 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 15 6 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 16 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 17 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.00 0.01 18 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 19 1 -0.01 -0.02 -0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.00 20 1 0.00 0.01 -0.01 -0.01 0.01 -0.01 0.04 -0.00 0.00 21 17 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 22 1 -0.01 0.01 -0.00 0.00 -0.00 0.01 -0.04 0.00 -0.02 23 1 -0.00 -0.03 0.01 -0.00 0.01 -0.00 0.01 -0.01 0.01 24 6 0.01 0.01 0.00 -0.00 -0.00 0.01 -0.00 0.02 0.01 25 6 0.00 -0.00 -0.00 0.00 -0.02 -0.03 -0.25 -0.02 -0.05 26 6 0.00 -0.01 0.00 -0.02 0.04 0.07 0.03 -0.03 0.03 27 6 -0.00 -0.00 0.01 0.02 -0.04 -0.08 0.13 0.21 -0.08 28 6 -0.01 -0.00 -0.01 -0.01 0.04 0.08 -0.04 -0.00 0.00 29 6 -0.00 0.00 -0.00 0.01 -0.02 -0.04 0.13 -0.20 0.11 30 1 -0.00 -0.00 -0.02 -0.06 0.13 0.29 0.13 -0.18 0.17 31 1 -0.02 0.01 0.03 0.09 -0.22 -0.47 -0.02 -0.02 -0.04 32 1 0.00 -0.02 -0.02 -0.08 0.23 0.49 0.11 0.24 -0.06 33 1 0.00 -0.00 0.02 0.07 -0.18 -0.42 0.01 -0.05 -0.01 34 1 0.00 -0.00 0.01 -0.04 0.10 0.23 -0.27 0.06 -0.01 35 8 -0.00 -0.00 0.01 -0.00 0.00 -0.02 0.01 -0.01 0.06 36 1 -0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.01 0.03 -0.03 52 53 54 A A A Frequencies -- 1021.2342 1023.8973 1035.0713 Red. masses -- 6.2725 6.5427 3.6119 Frc consts -- 3.8542 4.0413 2.2800 IR Inten -- 5.0758 59.9705 24.8597 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.10 0.05 -0.04 0.47 0.04 -0.01 0.13 2 6 0.02 -0.01 -0.01 -0.07 0.02 0.05 -0.03 -0.00 0.01 3 6 -0.11 0.01 0.23 -0.01 0.01 0.07 0.01 0.00 0.00 4 6 0.00 0.03 -0.02 -0.02 0.01 0.01 -0.01 0.00 0.01 5 6 0.08 -0.21 -0.09 0.04 -0.13 -0.01 0.00 -0.02 0.00 6 6 -0.02 0.00 0.05 0.03 -0.02 -0.09 0.01 -0.00 -0.03 7 6 0.02 0.19 -0.13 0.04 0.16 -0.09 0.01 0.03 -0.01 8 1 0.05 0.18 -0.16 -0.14 0.17 -0.13 -0.06 0.04 -0.01 9 1 -0.02 0.03 0.04 0.12 -0.11 -0.05 0.03 -0.02 -0.02 10 1 0.09 -0.20 -0.13 -0.06 -0.23 0.13 -0.02 -0.05 0.05 11 1 -0.00 0.02 -0.02 0.01 0.08 0.12 -0.01 0.03 0.04 12 1 -0.09 0.01 0.24 -0.12 -0.12 0.04 -0.03 -0.02 -0.01 13 6 -0.03 0.00 -0.02 0.08 0.03 0.06 0.01 0.01 0.01 14 6 -0.00 0.00 0.03 -0.00 -0.02 -0.14 0.02 0.04 0.24 15 6 0.01 -0.01 -0.03 -0.03 0.02 0.10 0.05 -0.03 -0.16 16 6 -0.01 -0.00 -0.01 0.07 0.00 0.04 -0.13 0.00 -0.02 17 6 0.02 0.01 0.05 -0.05 -0.02 -0.16 -0.03 0.03 0.15 18 6 0.01 -0.01 -0.01 -0.04 -0.00 0.06 0.11 -0.05 -0.24 19 1 -0.01 0.03 -0.03 0.04 0.10 0.10 -0.10 -0.04 -0.43 20 1 0.03 -0.02 0.05 -0.08 -0.05 -0.15 -0.34 0.05 0.25 21 17 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 22 1 -0.02 -0.01 -0.05 0.10 0.03 0.22 -0.15 -0.03 -0.33 23 1 -0.00 0.01 0.03 0.03 -0.02 -0.15 -0.30 0.06 0.35 24 6 0.00 0.01 0.02 -0.02 -0.11 -0.03 0.00 -0.03 -0.01 25 6 0.30 0.01 0.03 -0.03 0.01 0.05 -0.03 -0.00 0.01 26 6 -0.02 0.02 -0.00 -0.05 0.09 -0.07 -0.01 0.02 -0.02 27 6 -0.15 -0.24 0.08 0.01 -0.00 0.01 0.02 0.01 -0.00 28 6 0.03 0.01 0.01 0.07 -0.01 0.01 0.01 -0.01 0.00 29 6 -0.14 0.22 -0.14 -0.02 0.03 0.01 -0.00 -0.00 0.00 30 1 -0.19 0.23 -0.10 0.04 -0.01 -0.11 0.01 -0.01 -0.02 31 1 0.02 0.01 -0.03 0.06 -0.03 0.09 0.01 -0.04 0.03 32 1 -0.18 -0.23 0.11 0.10 -0.07 -0.02 0.06 -0.01 0.01 33 1 -0.00 -0.01 -0.04 -0.03 0.17 0.05 -0.00 0.04 -0.00 34 1 0.30 0.00 0.13 0.01 -0.15 -0.22 -0.02 -0.06 -0.04 35 8 0.01 -0.01 0.06 -0.03 0.02 -0.25 -0.01 0.01 -0.07 36 1 -0.01 0.04 -0.08 0.04 -0.11 0.07 0.01 -0.03 0.01 55 56 57 A A A Frequencies -- 1052.7275 1052.9823 1103.2761 Red. masses -- 2.2322 2.2771 3.2995 Frc consts -- 1.4576 1.4876 2.3663 IR Inten -- 9.9246 4.2707 57.3949 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.04 -0.00 0.02 0.01 -0.06 0.03 0.00 -0.00 2 6 0.01 -0.02 -0.01 -0.00 0.02 -0.01 -0.00 -0.01 -0.00 3 6 -0.01 -0.06 0.04 0.00 0.04 -0.02 0.01 -0.00 -0.01 4 6 0.04 0.09 -0.13 -0.03 -0.07 0.09 -0.00 0.01 -0.00 5 6 -0.04 0.10 0.04 0.02 -0.05 -0.03 -0.00 -0.00 0.00 6 6 -0.06 -0.05 0.15 0.03 0.04 -0.09 0.00 -0.00 -0.00 7 6 0.03 -0.01 -0.07 -0.02 -0.01 0.06 -0.00 0.01 0.00 8 1 0.14 -0.17 -0.28 -0.09 0.07 0.17 -0.01 0.03 0.04 9 1 -0.01 -0.36 0.19 -0.00 0.28 -0.12 0.00 -0.01 -0.00 10 1 -0.04 0.11 0.04 0.04 -0.04 -0.08 -0.01 -0.02 0.04 11 1 0.18 -0.09 -0.38 -0.10 0.03 0.23 -0.01 0.02 0.01 12 1 0.04 -0.33 0.08 -0.04 0.25 -0.05 -0.00 -0.03 -0.01 13 6 -0.00 -0.01 0.00 0.01 -0.00 -0.00 -0.05 -0.00 -0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.09 -0.00 -0.08 15 6 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.07 -0.02 -0.12 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.35 -0.02 0.06 17 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.02 0.14 18 6 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.10 0.02 0.05 19 1 0.00 -0.02 0.00 -0.01 -0.01 0.00 -0.28 -0.00 -0.09 20 1 -0.01 0.01 0.00 0.03 -0.00 -0.01 -0.41 0.08 0.30 21 17 0.00 -0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.01 22 1 -0.00 0.00 -0.00 -0.03 0.00 -0.00 -0.25 -0.04 -0.43 23 1 -0.00 -0.02 0.00 0.01 -0.01 0.00 -0.32 -0.02 -0.01 24 6 -0.01 -0.01 -0.00 -0.01 -0.01 0.01 0.03 0.01 0.00 25 6 0.02 -0.04 0.03 0.04 -0.06 0.03 -0.03 -0.02 0.01 26 6 -0.08 0.05 -0.04 -0.12 0.08 -0.06 -0.01 0.02 -0.01 27 6 0.03 0.06 -0.02 0.05 0.09 -0.03 0.03 -0.00 0.01 28 6 0.10 -0.04 0.03 0.15 -0.05 0.05 -0.03 -0.01 0.00 29 6 -0.05 -0.01 -0.00 -0.07 -0.00 -0.01 0.00 0.03 -0.01 30 1 -0.22 -0.12 -0.01 -0.33 -0.15 0.01 0.07 0.08 -0.02 31 1 0.09 -0.22 0.13 0.14 -0.35 0.19 -0.03 -0.10 0.04 32 1 0.02 0.08 -0.04 0.04 0.11 -0.04 0.15 -0.07 0.06 33 1 -0.28 -0.05 -0.02 -0.41 -0.07 -0.04 0.03 0.04 -0.01 34 1 0.02 -0.21 0.08 0.02 -0.30 0.15 -0.04 -0.14 0.05 35 8 -0.00 0.00 -0.00 0.00 -0.00 0.03 0.00 0.00 0.00 36 1 0.01 -0.03 0.09 -0.00 0.01 -0.00 0.02 -0.00 0.02 58 59 60 A A A Frequencies -- 1107.4416 1109.0220 1137.6922 Red. masses -- 1.6287 1.6682 1.3946 Frc consts -- 1.1769 1.2088 1.0635 IR Inten -- 0.5594 3.9832 2.6532 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.01 0.01 -0.06 0.01 0.00 0.03 2 6 0.01 0.03 -0.02 -0.01 -0.00 0.04 -0.01 0.02 0.00 3 6 -0.03 0.04 0.05 0.03 -0.06 -0.06 -0.00 0.01 0.01 4 6 0.00 -0.05 0.02 -0.00 0.05 -0.02 0.00 -0.01 0.00 5 6 0.01 0.03 -0.04 -0.02 -0.03 0.06 0.00 0.01 -0.00 6 6 -0.02 0.01 0.04 0.03 -0.02 -0.06 0.00 -0.00 -0.00 7 6 0.01 -0.07 -0.01 -0.02 0.09 0.01 0.00 -0.01 -0.00 8 1 0.13 -0.21 -0.19 -0.14 0.26 0.22 0.04 -0.05 -0.05 9 1 -0.04 0.12 0.03 0.06 -0.21 -0.04 -0.00 -0.01 -0.00 10 1 0.10 0.16 -0.30 -0.13 -0.20 0.39 0.02 0.03 -0.05 11 1 0.07 -0.14 -0.09 -0.07 0.14 0.09 0.02 -0.04 -0.03 12 1 -0.06 0.24 0.02 0.10 -0.37 -0.02 -0.01 0.02 0.01 13 6 -0.03 -0.00 -0.00 -0.03 -0.01 -0.02 0.02 -0.01 -0.04 14 6 0.01 0.00 -0.00 0.02 0.00 0.02 0.08 -0.00 0.04 15 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.08 0.01 0.01 16 6 -0.04 0.00 -0.00 -0.04 0.00 -0.02 0.02 -0.01 -0.03 17 6 0.01 -0.00 -0.01 0.02 -0.00 0.01 0.06 0.00 0.05 18 6 0.01 0.00 -0.00 -0.00 0.00 0.01 -0.08 0.01 0.01 19 1 0.06 -0.01 0.05 0.00 -0.00 0.02 -0.39 -0.02 -0.24 20 1 0.05 -0.01 -0.02 0.18 -0.02 -0.04 0.44 -0.04 -0.07 21 17 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 22 1 0.07 0.00 0.06 -0.01 -0.00 0.02 -0.45 -0.03 -0.30 23 1 0.05 -0.01 -0.01 0.16 -0.01 -0.03 0.47 -0.00 -0.08 24 6 0.02 -0.04 0.02 0.04 0.02 0.01 -0.02 -0.03 0.01 25 6 -0.08 -0.06 0.02 -0.05 -0.05 0.01 0.00 0.01 0.00 26 6 -0.02 0.07 -0.04 -0.01 0.03 -0.02 0.00 0.01 -0.00 27 6 0.06 -0.04 0.03 0.05 -0.01 0.01 -0.01 -0.00 0.00 28 6 -0.05 -0.01 -0.00 -0.05 -0.02 -0.00 0.01 0.01 0.00 29 6 0.02 0.08 -0.03 0.01 0.06 -0.03 0.00 -0.01 0.00 30 1 0.31 0.25 -0.06 0.15 0.15 -0.03 0.02 -0.00 0.00 31 1 -0.06 -0.15 0.06 -0.06 -0.18 0.07 0.02 0.05 -0.02 32 1 0.39 -0.21 0.16 0.28 -0.13 0.11 -0.03 0.01 -0.01 33 1 0.16 0.17 -0.05 0.06 0.08 -0.02 0.02 0.02 -0.00 34 1 -0.09 -0.31 0.11 -0.07 -0.28 0.12 0.01 0.06 -0.04 35 8 0.00 0.00 -0.00 0.00 -0.00 0.02 -0.00 0.00 -0.01 36 1 -0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.02 -0.01 0.04 61 62 63 A A A Frequencies -- 1171.2090 1175.7023 1184.1631 Red. masses -- 2.8706 2.5669 1.1519 Frc consts -- 2.3200 2.0905 0.9516 IR Inten -- 22.8008 7.1711 0.6843 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.10 -0.06 0.12 -0.09 -0.01 -0.01 -0.01 2 6 -0.08 0.25 0.07 0.05 -0.13 -0.05 -0.01 0.03 0.01 3 6 -0.01 -0.01 0.02 0.01 -0.01 -0.02 -0.00 0.02 -0.00 4 6 0.00 -0.08 0.03 0.00 0.04 -0.03 0.02 -0.04 -0.03 5 6 -0.01 0.05 -0.00 -0.00 -0.02 0.01 -0.02 -0.03 0.06 6 6 0.04 -0.06 -0.07 -0.02 0.02 0.03 -0.00 0.05 -0.01 7 6 -0.02 0.03 0.02 -0.00 -0.00 0.01 0.01 -0.00 -0.01 8 1 0.10 -0.09 -0.15 -0.10 0.13 0.19 0.09 -0.11 -0.15 9 1 0.08 -0.35 -0.05 -0.03 0.13 0.03 -0.06 0.45 -0.06 10 1 0.02 0.08 -0.07 -0.04 -0.09 0.13 -0.18 -0.28 0.54 11 1 0.05 -0.15 -0.06 -0.01 0.07 -0.00 0.21 -0.28 -0.35 12 1 0.07 -0.41 0.08 -0.01 0.16 -0.04 -0.02 0.14 -0.01 13 6 0.17 -0.00 0.03 0.14 -0.02 0.03 0.02 -0.00 0.00 14 6 0.00 0.00 0.01 0.01 0.01 0.01 0.00 -0.00 0.00 15 6 -0.05 0.01 0.03 -0.04 0.01 0.02 -0.01 0.00 0.00 16 6 0.03 -0.00 0.01 0.02 -0.00 0.01 0.00 -0.00 0.00 17 6 -0.04 -0.01 -0.05 -0.03 -0.00 -0.04 -0.00 -0.00 -0.01 18 6 0.02 -0.00 0.00 0.01 0.00 -0.01 0.00 -0.00 0.00 19 1 -0.08 -0.00 -0.09 -0.11 -0.04 -0.11 -0.02 -0.00 -0.02 20 1 -0.22 0.02 0.01 -0.13 0.01 -0.01 -0.02 0.00 -0.00 21 17 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 22 1 -0.11 0.01 -0.02 -0.09 0.01 -0.01 -0.01 0.00 -0.00 23 1 -0.29 0.02 0.10 -0.21 -0.01 0.08 -0.03 0.00 0.01 24 6 -0.07 -0.08 0.04 -0.14 -0.15 0.05 0.00 0.00 0.00 25 6 -0.00 -0.01 0.00 -0.01 -0.04 0.02 -0.00 0.00 -0.00 26 6 0.01 0.04 -0.02 0.02 0.08 -0.03 -0.01 -0.01 0.00 27 6 -0.02 -0.01 0.00 -0.04 -0.01 -0.00 0.01 -0.01 0.01 28 6 0.03 0.01 0.00 0.06 -0.00 0.01 0.00 0.01 -0.01 29 6 0.01 -0.00 -0.00 0.03 0.00 0.00 -0.00 -0.00 0.00 30 1 0.15 0.08 -0.00 0.35 0.18 -0.02 -0.04 -0.02 0.00 31 1 0.04 0.04 -0.01 0.06 0.02 0.00 0.01 0.11 -0.05 32 1 -0.05 0.00 -0.01 -0.14 0.04 -0.04 0.13 -0.07 0.05 33 1 0.09 0.09 -0.03 0.27 0.22 -0.05 -0.09 -0.05 0.01 34 1 -0.00 0.10 -0.02 -0.01 0.06 -0.03 0.00 0.03 -0.01 35 8 0.00 -0.03 0.03 0.00 0.03 -0.00 0.00 -0.01 0.00 36 1 -0.04 0.14 -0.43 0.06 -0.16 0.53 -0.00 0.02 -0.06 64 65 66 A A A Frequencies -- 1185.7605 1203.8117 1209.2855 Red. masses -- 1.1674 1.8387 1.3367 Frc consts -- 0.9671 1.5699 1.1517 IR Inten -- 0.2776 10.6099 6.9026 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.02 0.15 0.03 -0.03 -0.07 -0.00 0.01 2 6 0.01 -0.02 -0.01 -0.03 0.04 -0.00 0.01 -0.02 -0.00 3 6 0.00 -0.01 -0.00 0.01 -0.02 0.00 0.00 -0.04 0.00 4 6 -0.01 0.01 0.01 -0.00 -0.01 0.01 -0.02 0.03 0.02 5 6 0.00 0.00 -0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 6 6 -0.00 -0.01 0.01 0.00 0.01 -0.01 -0.01 0.04 0.00 7 6 -0.00 0.00 0.00 0.01 0.00 -0.00 0.02 -0.03 -0.04 8 1 -0.04 0.04 0.06 0.03 -0.08 -0.12 0.16 -0.19 -0.24 9 1 0.01 -0.11 0.02 -0.01 0.12 -0.03 -0.06 0.37 -0.03 10 1 0.04 0.06 -0.12 -0.02 -0.02 0.06 0.01 0.01 -0.02 11 1 -0.05 0.08 0.09 -0.04 0.03 0.06 -0.17 0.23 0.29 12 1 0.01 -0.02 0.00 0.01 -0.21 0.02 0.07 -0.33 0.04 13 6 0.03 -0.00 0.01 -0.13 -0.01 -0.04 0.07 0.00 0.03 14 6 0.00 0.00 0.00 0.01 -0.00 -0.01 0.04 -0.01 -0.01 15 6 -0.01 0.00 0.00 0.02 -0.01 -0.04 -0.04 0.00 -0.01 16 6 0.00 -0.00 0.00 -0.02 -0.00 -0.02 -0.00 0.00 0.00 17 6 -0.01 -0.00 -0.01 -0.02 0.01 0.04 -0.03 -0.00 -0.02 18 6 0.00 -0.00 -0.00 0.04 0.00 0.04 0.03 0.00 0.01 19 1 -0.03 -0.01 -0.02 0.43 0.03 0.37 0.10 0.01 0.07 20 1 -0.02 0.00 -0.00 -0.29 0.04 0.13 -0.27 0.03 0.06 21 17 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 22 1 -0.02 0.00 -0.00 -0.12 -0.02 -0.16 -0.21 -0.01 -0.16 23 1 -0.04 -0.00 0.02 0.42 -0.04 -0.14 0.17 -0.00 -0.05 24 6 -0.02 -0.03 0.01 -0.07 -0.11 0.04 0.02 0.04 -0.02 25 6 -0.00 0.01 -0.00 -0.00 0.01 -0.01 -0.00 -0.03 0.01 26 6 -0.04 -0.01 -0.00 -0.01 0.03 -0.02 0.02 -0.00 0.00 27 6 0.05 -0.03 0.02 -0.01 -0.01 0.00 0.01 0.01 -0.00 28 6 0.02 0.05 -0.02 0.04 0.00 0.01 -0.01 0.02 -0.01 29 6 -0.01 -0.01 0.00 0.00 -0.01 0.01 -0.02 -0.00 0.00 30 1 -0.12 -0.07 0.01 0.15 0.07 0.00 -0.21 -0.11 0.01 31 1 0.04 0.47 -0.21 0.05 0.04 -0.01 -0.01 0.15 -0.07 32 1 0.54 -0.28 0.22 -0.03 -0.00 -0.00 0.01 0.00 0.00 33 1 -0.38 -0.20 0.02 -0.05 0.02 -0.01 0.19 0.09 -0.01 34 1 0.00 0.16 -0.07 0.01 0.31 -0.13 -0.01 -0.30 0.13 35 8 0.00 0.01 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 36 1 0.01 -0.02 0.08 -0.01 -0.04 0.14 -0.01 0.01 -0.03 67 68 69 A A A Frequencies -- 1210.4301 1211.4897 1303.7152 Red. masses -- 1.3696 1.2188 5.3129 Frc consts -- 1.1823 1.0540 5.3205 IR Inten -- 0.5488 0.5427 8.3986 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 -0.01 0.04 0.00 -0.01 0.06 0.09 0.02 2 6 -0.01 0.02 -0.00 -0.01 0.02 0.00 0.07 0.04 -0.17 3 6 0.01 -0.04 0.01 -0.00 0.03 -0.00 0.01 -0.09 0.03 4 6 -0.01 0.01 0.02 0.01 -0.02 -0.01 -0.04 0.05 0.06 5 6 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.02 0.03 -0.06 6 6 -0.00 0.03 -0.01 0.01 -0.03 -0.00 -0.00 -0.08 0.03 7 6 0.01 -0.02 -0.02 -0.01 0.02 0.02 -0.03 0.01 0.06 8 1 0.12 -0.16 -0.21 -0.10 0.11 0.15 -0.12 0.12 0.21 9 1 -0.04 0.27 -0.04 0.04 -0.23 0.02 -0.05 0.26 0.00 10 1 -0.01 -0.00 0.02 -0.00 -0.01 0.01 -0.03 -0.05 0.10 11 1 -0.11 0.14 0.19 0.10 -0.14 -0.17 0.08 -0.09 -0.13 12 1 0.04 -0.33 0.04 -0.04 0.20 -0.03 0.01 -0.14 0.04 13 6 -0.06 -0.00 -0.03 -0.03 0.00 -0.01 -0.10 0.04 0.28 14 6 -0.06 0.01 0.02 -0.00 0.00 -0.00 0.14 -0.02 -0.10 15 6 0.05 -0.00 0.02 0.01 -0.00 -0.01 -0.09 -0.02 -0.16 16 6 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.04 0.04 0.25 17 6 0.05 -0.00 0.01 0.00 0.00 0.01 0.17 -0.02 -0.08 18 6 -0.04 0.00 -0.02 0.00 0.00 0.01 -0.12 -0.02 -0.15 19 1 -0.23 -0.02 -0.18 0.08 0.01 0.07 0.03 -0.01 -0.03 20 1 0.42 -0.05 -0.10 -0.03 0.00 0.02 -0.01 0.00 -0.03 21 17 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 22 1 0.32 0.02 0.24 0.01 -0.00 -0.01 0.10 -0.01 -0.00 23 1 -0.32 0.01 0.10 0.06 -0.01 -0.02 0.08 -0.02 -0.08 24 6 -0.03 -0.05 0.02 -0.01 -0.02 0.01 -0.09 0.01 -0.03 25 6 -0.00 -0.02 0.01 -0.01 -0.05 0.02 0.01 -0.04 0.03 26 6 0.01 0.02 -0.01 0.04 0.03 -0.01 0.05 0.03 -0.00 27 6 -0.01 -0.00 -0.00 -0.00 0.01 -0.00 -0.03 0.01 -0.01 28 6 0.02 0.02 -0.00 0.01 0.04 -0.02 0.01 -0.04 0.02 29 6 -0.02 -0.02 0.00 -0.05 -0.03 0.01 0.04 0.01 0.00 30 1 -0.08 -0.05 0.01 -0.38 -0.22 0.03 0.09 0.03 -0.01 31 1 0.03 0.16 -0.07 0.03 0.41 -0.18 0.02 0.13 -0.06 32 1 -0.03 0.01 -0.01 -0.03 0.02 -0.01 0.04 -0.02 0.02 33 1 0.14 0.10 -0.02 0.40 0.24 -0.04 -0.09 -0.05 0.01 34 1 -0.01 -0.01 0.00 -0.02 -0.35 0.15 0.01 -0.05 0.01 35 8 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.01 -0.04 0.02 36 1 0.02 -0.02 0.06 0.00 -0.01 0.03 -0.08 0.17 -0.54 70 71 72 A A A Frequencies -- 1315.4262 1323.5026 1331.5290 Red. masses -- 4.3673 5.0352 1.4702 Frc consts -- 4.4524 5.1966 1.5358 IR Inten -- 4.3389 3.2268 10.0858 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.10 -0.06 0.08 0.02 0.02 0.05 -0.01 2 6 -0.07 -0.05 0.20 0.07 0.04 -0.16 -0.01 -0.03 0.04 3 6 -0.01 0.11 -0.03 0.01 -0.10 0.02 -0.01 0.05 -0.00 4 6 0.05 -0.07 -0.09 -0.05 0.06 0.08 0.02 -0.02 -0.04 5 6 -0.03 -0.04 0.08 0.03 0.04 -0.08 -0.01 -0.02 0.04 6 6 -0.00 0.11 -0.04 0.00 -0.10 0.03 -0.01 0.05 -0.00 7 6 0.04 -0.03 -0.08 -0.04 0.03 0.07 0.02 -0.03 -0.04 8 1 0.10 -0.10 -0.18 -0.07 0.08 0.14 -0.03 0.04 0.06 9 1 0.06 -0.32 0.01 -0.04 0.25 -0.00 0.01 -0.05 0.01 10 1 0.04 0.05 -0.10 -0.03 -0.05 0.10 0.02 0.03 -0.06 11 1 -0.11 0.13 0.18 0.08 -0.10 -0.14 -0.03 0.04 0.04 12 1 0.00 0.10 -0.03 0.01 -0.06 0.02 0.01 -0.05 0.01 13 6 -0.03 0.01 0.13 0.02 -0.02 -0.00 -0.02 0.01 0.09 14 6 0.11 -0.01 -0.06 -0.02 0.00 0.01 -0.03 0.00 0.01 15 6 -0.07 -0.01 -0.09 0.00 0.00 0.02 -0.03 0.00 -0.02 16 6 -0.03 0.03 0.19 0.01 -0.01 -0.04 0.02 -0.02 -0.09 17 6 0.10 -0.02 -0.06 -0.01 0.00 0.00 0.04 -0.00 0.00 18 6 -0.08 -0.01 -0.09 0.02 0.00 0.02 0.02 0.00 0.01 19 1 0.18 0.01 0.13 -0.09 -0.02 -0.07 -0.37 -0.04 -0.31 20 1 0.10 -0.01 -0.06 -0.08 0.01 0.03 -0.40 0.05 0.15 21 17 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 22 1 -0.07 -0.01 -0.10 0.04 0.00 0.05 0.36 0.02 0.32 23 1 -0.23 0.00 0.05 0.09 -0.02 -0.03 0.45 -0.04 -0.14 24 6 0.13 -0.07 0.08 0.23 -0.17 0.11 -0.01 -0.02 0.01 25 6 -0.02 0.07 -0.04 -0.02 0.15 -0.07 0.00 0.00 -0.00 26 6 -0.09 -0.03 -0.00 -0.18 -0.07 0.00 -0.01 0.00 -0.00 27 6 0.07 -0.03 0.03 0.15 -0.07 0.06 0.00 -0.00 0.00 28 6 0.00 0.09 -0.04 0.01 0.18 -0.08 0.01 0.01 -0.00 29 6 -0.08 -0.03 -0.00 -0.17 -0.08 0.01 -0.01 -0.01 0.00 30 1 -0.09 -0.03 0.01 -0.06 -0.03 -0.01 0.03 0.01 -0.00 31 1 -0.01 -0.18 0.09 -0.01 -0.31 0.14 0.01 0.01 -0.00 32 1 -0.09 0.05 -0.03 -0.17 0.09 -0.07 -0.01 0.00 -0.00 33 1 0.18 0.12 -0.02 0.36 0.24 -0.05 0.01 0.01 -0.00 34 1 -0.02 0.15 -0.06 -0.03 0.15 -0.09 0.00 0.01 -0.00 35 8 -0.00 0.03 -0.01 0.01 -0.01 0.01 -0.00 -0.02 0.01 36 1 0.06 -0.13 0.40 -0.04 0.09 -0.25 -0.04 0.07 -0.22 73 74 75 A A A Frequencies -- 1339.5750 1363.1660 1365.4809 Red. masses -- 1.8040 1.4137 1.3774 Frc consts -- 1.9073 1.5477 1.5132 IR Inten -- 50.9212 2.8198 15.0050 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.15 -0.05 -0.02 0.03 -0.00 0.01 0.06 -0.00 2 6 -0.01 0.07 -0.02 0.00 -0.01 0.00 -0.02 -0.05 0.06 3 6 0.01 -0.06 0.00 0.00 -0.02 -0.00 0.02 -0.09 -0.01 4 6 -0.03 0.02 0.05 -0.00 0.01 0.00 0.00 0.01 -0.01 5 6 0.02 0.03 -0.06 0.00 0.01 -0.01 0.02 0.04 -0.07 6 6 0.02 -0.07 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 7 6 -0.04 0.05 0.06 -0.00 0.01 0.01 -0.03 0.06 0.05 8 1 0.12 -0.13 -0.19 0.03 -0.03 -0.04 0.23 -0.27 -0.39 9 1 0.01 -0.01 -0.02 0.00 -0.02 0.00 0.05 -0.28 0.02 10 1 -0.03 -0.05 0.09 -0.01 -0.02 0.03 -0.09 -0.13 0.25 11 1 0.03 -0.05 -0.05 -0.02 0.03 0.03 -0.13 0.19 0.22 12 1 -0.01 0.09 -0.02 -0.01 0.08 -0.01 -0.08 0.55 -0.09 13 6 -0.00 0.03 0.06 0.00 -0.01 0.00 -0.00 -0.01 0.00 14 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 15 6 -0.04 -0.00 -0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 16 6 0.01 -0.00 -0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.01 17 6 0.04 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 18 6 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 19 1 -0.18 -0.00 -0.15 -0.02 -0.01 -0.01 -0.01 -0.01 -0.00 20 1 -0.24 0.03 0.08 -0.02 0.00 0.01 -0.01 0.00 0.01 21 17 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 22 1 0.20 0.01 0.18 0.01 0.00 0.01 0.02 0.00 0.02 23 1 0.18 -0.00 -0.06 0.00 -0.00 0.00 0.02 -0.01 -0.00 24 6 0.02 0.04 0.00 0.06 -0.03 0.02 -0.02 -0.01 -0.00 25 6 -0.00 0.00 -0.00 -0.03 -0.09 0.04 0.00 0.01 -0.00 26 6 0.01 -0.01 0.00 0.01 0.02 -0.01 0.00 0.00 -0.00 27 6 -0.01 0.00 -0.00 -0.08 0.04 -0.03 0.01 -0.00 0.00 28 6 -0.01 -0.01 0.00 -0.02 -0.01 0.00 0.01 -0.00 0.00 29 6 0.01 0.01 -0.00 0.07 0.07 -0.02 -0.01 -0.01 0.00 30 1 -0.05 -0.02 0.01 -0.51 -0.26 0.02 0.09 0.05 -0.01 31 1 -0.01 -0.03 0.01 -0.03 -0.26 0.12 0.01 0.06 -0.03 32 1 0.01 -0.00 0.01 0.25 -0.13 0.11 -0.04 0.02 -0.02 33 1 -0.03 -0.02 0.01 0.23 0.15 -0.03 -0.03 -0.01 0.00 34 1 -0.00 0.00 0.02 0.01 0.55 -0.25 -0.00 -0.07 0.03 35 8 -0.01 0.06 -0.02 0.00 -0.01 0.00 0.00 -0.02 0.01 36 1 0.07 -0.23 0.74 -0.00 0.03 -0.08 -0.03 0.08 -0.27 76 77 78 A A A Frequencies -- 1425.8360 1479.2815 1483.6209 Red. masses -- 2.7692 2.1446 2.1782 Frc consts -- 3.3170 2.7650 2.8248 IR Inten -- 7.9716 13.0699 11.4252 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.04 0.02 -0.03 0.02 -0.03 -0.02 0.02 2 6 0.00 0.01 0.00 0.02 0.04 -0.07 0.04 0.06 -0.11 3 6 -0.00 0.00 0.00 -0.02 0.03 0.04 -0.04 0.04 0.07 4 6 0.00 -0.01 -0.00 0.02 -0.06 -0.03 0.04 -0.11 -0.04 5 6 0.00 0.00 -0.00 0.02 0.03 -0.05 0.03 0.05 -0.09 6 6 -0.00 0.01 -0.00 -0.02 0.07 0.02 -0.04 0.11 0.05 7 6 -0.00 0.00 0.01 0.01 -0.05 0.01 0.01 -0.09 0.01 8 1 0.02 -0.02 -0.02 -0.04 -0.00 0.09 -0.08 0.01 0.17 9 1 0.01 -0.05 0.00 0.02 -0.23 0.06 0.02 -0.36 0.11 10 1 -0.01 -0.02 0.03 -0.09 -0.15 0.27 -0.16 -0.25 0.47 11 1 -0.01 0.01 0.02 -0.10 0.08 0.18 -0.16 0.13 0.30 12 1 0.00 -0.00 0.00 -0.01 -0.08 0.06 -0.01 -0.15 0.11 13 6 -0.02 0.03 0.15 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 14 6 -0.17 0.00 -0.06 0.01 -0.00 0.00 0.01 -0.00 -0.00 15 6 0.17 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 16 6 -0.02 0.02 0.12 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 17 6 -0.16 0.00 -0.06 0.00 0.00 0.01 0.00 -0.00 -0.00 18 6 0.16 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 19 1 -0.25 -0.05 -0.37 0.02 0.01 0.02 -0.00 -0.00 0.00 20 1 0.38 -0.07 -0.25 -0.00 0.00 0.01 -0.02 0.00 0.01 21 17 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.23 -0.04 -0.37 0.00 0.00 0.01 -0.01 0.00 -0.00 23 1 0.40 -0.05 -0.26 -0.01 0.01 0.01 -0.02 0.00 0.01 24 6 -0.00 -0.00 0.01 -0.11 0.05 -0.04 0.07 -0.03 0.02 25 6 0.00 -0.00 -0.00 0.08 0.05 -0.01 -0.05 -0.03 0.00 26 6 -0.00 -0.00 -0.00 -0.07 -0.10 0.04 0.04 0.06 -0.02 27 6 -0.00 0.00 -0.00 -0.08 0.04 -0.03 0.05 -0.03 0.02 28 6 0.00 0.01 -0.00 0.06 0.10 -0.04 -0.04 -0.06 0.02 29 6 0.00 -0.00 0.00 0.02 -0.07 0.04 -0.00 0.05 -0.02 30 1 -0.01 -0.00 0.00 0.13 -0.03 0.04 -0.10 -0.00 -0.02 31 1 0.00 -0.02 0.01 0.05 -0.36 0.18 -0.03 0.19 -0.10 32 1 0.02 -0.01 0.01 0.46 -0.23 0.19 -0.28 0.14 -0.11 33 1 0.02 0.01 -0.00 0.36 0.12 0.01 -0.22 -0.08 -0.00 34 1 0.00 0.02 0.00 0.08 -0.17 0.09 -0.05 0.09 -0.05 35 8 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 36 1 -0.01 -0.02 0.06 -0.00 -0.01 0.05 0.01 -0.02 0.07 79 80 81 A A A Frequencies -- 1524.1385 1528.9906 1530.3147 Red. masses -- 2.1858 2.0871 2.1227 Frc consts -- 2.9916 2.8747 2.9289 IR Inten -- 67.7659 12.2169 9.7669 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.01 0.02 -0.01 -0.00 0.02 0.01 2 6 0.01 -0.02 -0.01 -0.00 -0.00 0.00 0.04 -0.11 -0.04 3 6 -0.00 0.03 -0.01 0.00 0.00 -0.00 0.00 0.11 -0.06 4 6 -0.01 0.01 0.03 -0.00 0.00 0.00 -0.06 0.05 0.13 5 6 0.01 -0.02 -0.01 0.00 -0.00 0.00 0.03 -0.08 -0.04 6 6 -0.00 0.03 -0.01 0.00 -0.00 -0.00 -0.00 0.13 -0.05 7 6 -0.01 0.00 0.02 -0.00 0.00 0.00 -0.05 0.02 0.10 8 1 0.04 -0.06 -0.06 0.00 -0.01 -0.01 0.19 -0.29 -0.29 9 1 0.02 -0.10 0.00 0.00 0.00 -0.00 0.08 -0.45 0.01 10 1 0.00 -0.03 0.00 0.00 0.00 -0.01 0.04 -0.11 -0.03 11 1 0.04 -0.07 -0.06 0.00 -0.01 -0.01 0.20 -0.29 -0.31 12 1 0.02 -0.11 0.00 0.00 -0.00 -0.00 0.10 -0.45 0.00 13 6 0.11 -0.00 0.02 0.00 0.00 0.00 -0.03 0.00 -0.01 14 6 -0.07 0.02 0.08 -0.00 0.00 0.00 0.01 -0.00 -0.02 15 6 -0.09 -0.01 -0.12 -0.00 0.00 -0.00 0.02 0.00 0.03 16 6 0.12 -0.01 0.02 0.00 -0.00 -0.00 -0.03 0.00 -0.01 17 6 -0.13 0.02 0.09 -0.00 0.00 0.00 0.03 -0.00 -0.02 18 6 -0.05 -0.01 -0.11 0.00 0.00 -0.00 0.01 0.00 0.02 19 1 0.41 0.02 0.27 0.01 -0.00 0.00 -0.08 -0.01 -0.05 20 1 0.46 -0.05 -0.09 0.01 -0.00 -0.00 -0.10 0.01 0.02 21 17 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 22 1 0.37 0.02 0.27 0.00 0.00 0.00 -0.08 -0.00 -0.06 23 1 0.40 -0.02 -0.07 0.00 -0.00 -0.00 -0.09 0.01 0.02 24 6 0.00 -0.00 0.00 -0.07 -0.10 0.04 0.00 0.00 -0.00 25 6 -0.00 -0.00 0.00 -0.04 0.09 -0.05 0.00 0.00 0.00 26 6 0.00 0.00 -0.00 0.13 0.04 0.00 -0.00 -0.00 0.00 27 6 -0.00 0.00 -0.00 -0.03 -0.09 0.04 -0.00 0.00 -0.00 28 6 0.00 -0.00 0.00 -0.04 0.13 -0.07 0.00 -0.00 0.00 29 6 -0.00 0.00 -0.00 0.13 0.02 0.01 -0.00 0.00 -0.00 30 1 0.00 0.00 -0.00 -0.40 -0.28 0.06 0.00 0.00 -0.00 31 1 0.00 0.01 -0.00 -0.08 -0.42 0.18 0.00 0.01 -0.00 32 1 -0.00 0.00 -0.00 -0.11 -0.07 0.01 0.00 0.00 -0.00 33 1 0.00 0.00 -0.00 -0.39 -0.26 0.05 0.00 0.00 -0.00 34 1 -0.00 0.02 -0.01 -0.08 -0.40 0.17 0.00 0.00 -0.00 35 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 36 1 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.02 82 83 84 A A A Frequencies -- 1607.3372 1618.2579 1621.7184 Red. masses -- 6.6510 5.2070 5.3961 Frc consts -- 10.1240 8.0341 8.3615 IR Inten -- 1.4900 0.9926 1.0874 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.03 0.02 -0.02 0.02 -0.02 -0.01 0.02 2 6 -0.01 -0.01 0.02 0.03 0.05 -0.11 0.08 0.10 -0.22 3 6 0.00 0.02 -0.01 -0.01 -0.08 0.05 -0.02 -0.14 0.10 4 6 -0.01 -0.00 0.02 0.03 0.02 -0.09 0.07 0.03 -0.17 5 6 0.01 0.02 -0.04 -0.05 -0.08 0.15 -0.09 -0.14 0.27 6 6 -0.00 -0.02 0.02 0.02 0.08 -0.07 0.03 0.13 -0.13 7 6 0.01 -0.00 -0.02 -0.04 0.00 0.09 -0.08 0.01 0.17 8 1 -0.01 0.03 0.02 0.06 -0.13 -0.08 0.12 -0.24 -0.14 9 1 -0.01 0.02 0.02 0.05 -0.11 -0.06 0.08 -0.18 -0.12 10 1 -0.02 -0.03 0.05 0.07 0.11 -0.22 0.13 0.20 -0.38 11 1 0.00 -0.02 -0.00 -0.02 0.10 0.00 -0.06 0.20 0.04 12 1 0.01 -0.03 -0.01 -0.05 0.14 0.03 -0.08 0.23 0.06 13 6 0.08 -0.06 -0.33 -0.00 0.00 -0.05 0.02 -0.00 -0.01 14 6 -0.16 0.04 0.19 -0.00 0.00 0.02 -0.03 0.00 0.01 15 6 -0.06 -0.03 -0.25 -0.02 -0.00 -0.04 0.02 -0.00 0.00 16 6 -0.06 0.06 0.36 0.00 0.01 0.04 -0.01 0.00 0.01 17 6 0.14 -0.04 -0.20 -0.00 -0.00 -0.02 0.03 -0.00 -0.01 18 6 0.06 0.03 0.22 0.02 0.00 0.03 -0.02 0.00 -0.01 19 1 -0.33 0.00 -0.10 -0.05 -0.00 -0.02 0.02 0.00 0.03 20 1 -0.29 0.01 -0.08 -0.01 -0.00 -0.02 -0.04 0.01 0.02 21 17 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 22 1 0.33 -0.01 0.06 0.05 0.00 0.03 -0.01 -0.00 -0.02 23 1 0.38 -0.00 0.03 0.03 0.01 0.02 0.04 -0.00 -0.02 24 6 0.02 -0.01 0.01 -0.18 0.11 -0.09 0.11 -0.06 0.04 25 6 -0.01 0.02 -0.01 0.09 -0.15 0.08 -0.05 0.08 -0.04 26 6 0.02 -0.01 0.01 -0.19 0.03 -0.05 0.11 -0.01 0.02 27 6 -0.04 0.02 -0.01 0.27 -0.13 0.11 -0.15 0.07 -0.06 28 6 0.01 -0.01 0.01 -0.12 0.11 -0.07 0.07 -0.05 0.04 29 6 -0.02 -0.00 -0.00 0.16 0.00 0.03 -0.09 -0.00 -0.01 30 1 0.02 0.02 -0.01 -0.16 -0.18 0.05 0.09 0.10 -0.03 31 1 0.02 0.01 -0.00 -0.14 -0.11 0.03 0.08 0.05 -0.01 32 1 0.05 -0.03 0.02 -0.38 0.21 -0.16 0.20 -0.12 0.09 33 1 -0.01 -0.03 0.01 0.10 0.21 -0.08 -0.07 -0.12 0.04 34 1 -0.01 -0.06 0.02 0.12 0.28 -0.11 -0.07 -0.15 0.05 35 8 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 36 1 -0.01 0.01 -0.01 -0.00 -0.00 0.02 0.00 -0.01 0.04 85 86 87 A A A Frequencies -- 1628.5764 1637.7306 1641.3046 Red. masses -- 5.4401 5.2610 5.3230 Frc consts -- 8.5011 8.3138 8.4485 IR Inten -- 6.8611 4.4945 5.2159 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 -0.00 -0.02 0.00 -0.00 0.01 0.01 2 6 -0.00 0.03 -0.00 -0.03 0.08 0.04 0.06 -0.15 -0.06 3 6 0.01 -0.05 -0.00 0.04 -0.14 -0.02 -0.06 0.25 0.03 4 6 -0.02 0.04 0.02 -0.06 0.10 0.08 0.09 -0.18 -0.13 5 6 0.00 -0.03 0.01 0.02 -0.06 -0.03 -0.04 0.11 0.04 6 6 -0.01 0.05 -0.00 -0.03 0.13 0.02 0.06 -0.23 -0.03 7 6 0.01 -0.03 -0.01 0.06 -0.11 -0.09 -0.10 0.18 0.14 8 1 -0.02 0.00 0.04 -0.09 0.08 0.17 0.15 -0.13 -0.28 9 1 0.01 -0.07 0.01 0.01 -0.16 0.06 -0.01 0.28 -0.09 10 1 0.02 -0.01 -0.03 0.02 -0.07 -0.02 -0.05 0.11 0.06 11 1 0.03 -0.01 -0.05 0.08 -0.06 -0.15 -0.13 0.10 0.25 12 1 -0.01 0.07 -0.02 -0.01 0.19 -0.06 0.03 -0.34 0.11 13 6 -0.21 0.01 -0.03 0.00 0.00 -0.00 -0.05 0.00 -0.01 14 6 0.29 -0.02 -0.03 -0.00 -0.00 0.00 0.06 -0.00 -0.01 15 6 -0.23 -0.00 -0.11 0.00 -0.00 -0.00 -0.04 -0.00 -0.02 16 6 0.13 -0.00 0.03 -0.00 0.00 0.00 0.02 -0.00 0.01 17 6 -0.27 0.02 0.00 0.00 -0.00 -0.00 -0.04 0.00 -0.00 18 6 0.28 0.00 0.14 -0.00 -0.00 0.00 0.05 0.00 0.03 19 1 -0.30 -0.04 -0.35 0.00 0.00 0.00 -0.06 -0.01 -0.07 20 1 0.26 -0.05 -0.18 -0.00 0.00 -0.00 0.04 -0.01 -0.03 21 17 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 22 1 0.17 0.03 0.24 0.00 0.00 0.00 0.03 0.00 0.04 23 1 -0.35 0.04 0.18 0.00 0.00 -0.00 -0.07 0.01 0.04 24 6 0.02 -0.02 0.01 0.07 0.14 -0.05 0.04 0.08 -0.03 25 6 -0.00 0.04 -0.02 -0.07 -0.22 0.09 -0.04 -0.13 0.05 26 6 0.00 -0.02 0.01 0.18 0.15 -0.04 0.09 0.09 -0.02 27 6 -0.02 0.02 -0.02 -0.08 -0.10 0.03 -0.04 -0.05 0.02 28 6 0.00 -0.04 0.02 0.08 0.22 -0.09 0.04 0.12 -0.05 29 6 -0.00 0.02 -0.01 -0.18 -0.18 0.05 -0.10 -0.10 0.03 30 1 -0.02 0.01 -0.01 0.35 0.12 0.01 0.20 0.06 0.00 31 1 0.01 0.04 -0.02 0.06 -0.28 0.14 0.03 -0.16 0.08 32 1 0.05 -0.01 0.01 -0.05 -0.12 0.05 -0.03 -0.07 0.02 33 1 0.02 -0.01 0.01 -0.28 -0.10 -0.00 -0.15 -0.05 -0.00 34 1 -0.01 -0.07 0.03 -0.04 0.30 -0.14 -0.02 0.17 -0.08 35 8 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 36 1 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.02 88 89 90 A A A Frequencies -- 3159.3502 3161.3108 3167.8955 Red. masses -- 1.0853 1.0856 1.0885 Frc consts -- 6.3826 6.3922 6.4361 IR Inten -- 0.7916 0.2328 8.3010 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 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.01 4 6 -0.00 -0.03 0.02 0.00 0.00 -0.00 -0.00 -0.05 0.03 5 6 -0.02 0.04 0.02 0.00 -0.00 -0.00 -0.00 0.01 0.00 6 6 0.02 -0.00 -0.05 -0.00 0.00 0.00 -0.02 0.00 0.04 7 6 -0.00 -0.02 0.01 0.00 0.00 -0.00 0.00 0.03 -0.02 8 1 0.03 0.23 -0.16 -0.00 -0.00 0.00 -0.04 -0.34 0.23 9 1 -0.24 0.03 0.53 0.00 -0.00 -0.01 0.23 -0.02 -0.50 10 1 0.19 -0.51 -0.20 -0.01 0.01 0.01 0.05 -0.15 -0.06 11 1 0.04 0.39 -0.27 -0.00 -0.01 0.01 0.06 0.56 -0.38 12 1 -0.04 0.00 0.09 0.00 -0.00 -0.00 -0.06 0.01 0.14 13 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 14 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 15 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 16 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 17 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 19 1 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.02 20 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 21 17 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 22 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 24 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 25 6 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 26 6 0.00 -0.00 0.00 0.02 -0.03 0.02 0.00 -0.00 0.00 27 6 0.00 0.00 -0.00 0.03 0.04 -0.01 0.00 0.00 -0.00 28 6 -0.00 -0.00 -0.00 -0.05 -0.00 -0.01 0.00 -0.00 0.00 29 6 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 30 1 -0.00 0.01 -0.00 -0.10 0.17 -0.09 0.01 -0.01 0.00 31 1 0.02 0.00 0.00 0.56 0.02 0.09 -0.01 -0.00 -0.00 32 1 -0.01 -0.01 0.00 -0.32 -0.49 0.17 -0.00 -0.01 0.00 33 1 -0.00 0.01 -0.00 -0.23 0.38 -0.21 -0.01 0.01 -0.01 34 1 0.00 0.00 0.00 0.11 0.00 0.02 0.01 0.00 0.00 35 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 36 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 91 92 93 A A A Frequencies -- 3170.3571 3178.2063 3181.4720 Red. masses -- 1.0888 1.0918 1.0924 Frc consts -- 6.4480 6.4974 6.5145 IR Inten -- 7.5194 23.1635 18.2872 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 -0.01 -0.00 0.00 0.00 4 6 -0.00 -0.00 0.00 -0.00 -0.03 0.02 0.00 -0.00 -0.00 5 6 0.00 -0.00 -0.00 0.02 -0.04 -0.02 0.00 -0.00 -0.00 6 6 -0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 -0.00 7 6 0.00 0.00 -0.00 -0.01 -0.05 0.03 0.00 0.00 -0.00 8 1 -0.00 -0.00 0.00 0.07 0.57 -0.39 -0.00 -0.01 0.01 9 1 0.01 -0.00 -0.02 0.06 -0.01 -0.13 -0.00 0.00 0.00 10 1 -0.00 0.00 0.00 -0.18 0.48 0.19 -0.00 0.00 0.00 11 1 0.00 0.01 -0.01 0.04 0.33 -0.23 0.00 0.00 -0.00 12 1 -0.00 0.00 0.00 -0.06 0.00 0.13 0.00 0.00 -0.00 13 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 15 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 16 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 18 6 0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 0.00 0.01 19 1 -0.00 0.00 0.01 -0.06 0.02 0.07 0.05 -0.02 -0.06 20 1 -0.00 -0.00 -0.00 -0.01 -0.01 -0.04 0.01 0.01 0.04 21 17 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 22 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 23 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 24 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 25 6 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.00 -0.00 26 6 -0.03 0.05 -0.03 0.00 -0.00 0.00 0.02 -0.03 0.02 27 6 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.03 -0.05 0.02 28 6 -0.05 -0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.00 29 6 0.01 -0.02 0.01 0.00 -0.00 0.00 0.02 -0.04 0.02 30 1 -0.16 0.26 -0.15 -0.00 0.01 -0.00 -0.27 0.44 -0.25 31 1 0.61 0.01 0.10 -0.01 -0.00 -0.00 0.08 -0.00 0.01 32 1 0.06 0.10 -0.04 0.01 0.01 -0.00 0.35 0.52 -0.18 33 1 0.32 -0.52 0.29 -0.01 0.01 -0.01 -0.20 0.32 -0.18 34 1 -0.17 -0.00 -0.03 0.00 -0.00 0.00 0.20 0.00 0.03 35 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 36 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 94 95 96 A A A Frequencies -- 3182.8879 3186.2442 3188.8062 Red. masses -- 1.0879 1.0959 1.0952 Frc consts -- 6.4933 6.5551 6.5617 IR Inten -- 2.2013 13.5683 11.4066 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 0.01 -0.00 -0.01 0.00 0.00 -0.00 4 6 0.00 0.00 -0.00 -0.00 -0.02 0.01 -0.00 -0.00 0.00 5 6 -0.00 0.01 0.00 0.02 -0.04 -0.02 0.00 -0.00 -0.00 6 6 -0.00 -0.00 0.00 0.02 -0.00 -0.05 0.00 0.00 -0.00 7 6 0.00 0.00 -0.00 0.00 0.04 -0.02 0.00 0.00 -0.00 8 1 -0.00 -0.03 0.02 -0.05 -0.42 0.29 -0.00 -0.01 0.01 9 1 0.02 -0.00 -0.05 -0.23 0.02 0.51 -0.01 0.00 0.01 10 1 0.04 -0.10 -0.04 -0.18 0.49 0.19 -0.00 0.01 0.00 11 1 -0.01 -0.05 0.03 0.02 0.20 -0.14 0.00 0.01 -0.00 12 1 0.01 -0.00 -0.03 -0.07 0.01 0.15 -0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 15 6 0.00 -0.00 -0.01 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 0.01 0.01 0.04 0.00 0.00 0.01 -0.00 -0.00 -0.00 18 6 0.05 -0.01 -0.06 0.00 -0.00 -0.01 -0.00 0.00 0.00 19 1 -0.54 0.15 0.63 -0.05 0.01 0.06 0.01 -0.00 -0.01 20 1 -0.15 -0.07 -0.46 -0.02 -0.01 -0.06 0.00 0.00 0.01 21 17 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 22 1 -0.05 0.01 0.06 -0.01 0.00 0.02 0.00 -0.00 -0.00 23 1 -0.01 -0.01 -0.05 -0.00 -0.00 -0.01 0.00 0.00 0.01 24 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 25 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 26 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.03 -0.01 28 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.05 0.00 0.01 29 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.03 -0.05 0.03 30 1 -0.03 0.05 -0.03 0.01 -0.01 0.01 -0.33 0.54 -0.31 31 1 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.52 -0.01 -0.09 32 1 0.03 0.05 -0.02 0.01 0.01 -0.00 -0.21 -0.32 0.11 33 1 -0.02 0.04 -0.02 -0.00 0.00 -0.00 0.08 -0.12 0.07 34 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.17 -0.00 -0.03 35 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 36 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 97 98 99 A A A Frequencies -- 3190.6420 3198.8780 3199.7226 Red. masses -- 1.0889 1.0938 1.0923 Frc consts -- 6.5313 6.5945 6.5892 IR Inten -- 0.7348 1.9480 4.2723 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 3 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 4 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 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 1 0.00 0.01 -0.01 -0.00 -0.01 0.01 -0.00 -0.00 0.00 9 1 0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 10 1 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 1 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.01 12 1 -0.00 0.00 0.00 0.01 -0.00 -0.02 -0.02 0.00 0.04 13 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 14 6 0.01 0.00 0.04 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 15 6 0.05 -0.01 -0.06 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 -0.01 -0.02 -0.01 -0.07 -0.01 -0.00 -0.02 18 6 -0.00 0.00 0.00 0.03 -0.01 -0.03 0.01 -0.00 -0.01 19 1 0.04 -0.01 -0.05 -0.30 0.08 0.34 -0.12 0.03 0.14 20 1 0.02 0.01 0.06 0.26 0.11 0.76 0.09 0.04 0.25 21 17 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 22 1 -0.58 0.14 0.65 -0.01 0.00 0.01 -0.00 0.00 0.00 23 1 -0.14 -0.05 -0.42 0.02 0.01 0.07 0.01 0.00 0.03 24 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 25 6 -0.00 -0.00 -0.00 0.03 0.00 0.00 -0.08 -0.00 -0.01 26 6 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.02 -0.01 27 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 28 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 29 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 30 1 -0.00 0.01 -0.00 0.01 -0.01 0.01 -0.02 0.03 -0.02 31 1 -0.00 -0.00 -0.00 0.02 0.00 0.00 -0.07 -0.00 -0.01 32 1 -0.00 -0.00 0.00 0.02 0.03 -0.01 -0.06 -0.09 0.03 33 1 0.00 -0.00 0.00 -0.05 0.08 -0.04 0.13 -0.21 0.12 34 1 0.00 0.00 0.00 -0.30 -0.01 -0.05 0.88 0.02 0.14 35 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 36 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 100 101 102 A A A Frequencies -- 3201.6010 3207.3179 3821.3751 Red. masses -- 1.0925 1.0924 1.0667 Frc consts -- 6.5977 6.6208 9.1779 IR Inten -- 3.1260 2.6789 34.5327 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 0.03 -0.00 -0.08 0.00 -0.00 -0.00 -0.00 0.00 0.00 4 6 0.00 0.02 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 5 6 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 6 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 7 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 8 1 0.00 0.02 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 9 1 0.02 -0.00 -0.05 0.00 -0.00 -0.00 0.00 0.00 0.00 10 1 0.03 -0.08 -0.03 0.00 -0.00 -0.00 0.00 0.00 0.00 11 1 -0.02 -0.22 0.15 -0.00 -0.00 0.00 0.00 0.00 0.00 12 1 -0.39 0.05 0.87 -0.01 0.00 0.01 0.00 0.00 -0.00 13 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 14 6 0.00 0.00 0.00 -0.02 -0.01 -0.07 0.00 -0.00 -0.00 15 6 -0.00 0.00 0.00 0.03 -0.01 -0.03 -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 0.01 0.00 0.00 0.00 18 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 19 1 -0.00 0.00 0.00 0.02 -0.01 -0.03 -0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.02 -0.01 -0.07 0.00 0.00 0.00 21 17 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 22 1 0.01 -0.00 -0.01 -0.30 0.07 0.33 0.00 -0.00 -0.00 23 1 -0.00 -0.00 -0.01 0.28 0.10 0.84 -0.00 0.00 0.00 24 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 26 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 28 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 29 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 30 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 33 1 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 34 1 -0.04 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 35 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.06 -0.02 36 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.06 0.93 0.34 ------------------- - 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 17 and mass 34.96885 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 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 8 and mass 15.99491 Atom 36 has atomic number 1 and mass 1.00783 Molecular mass: 294.08114 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 4967.448393 8665.543983 11612.936871 X 0.999966 0.003209 -0.007532 Y -0.003216 0.999994 -0.000973 Z 0.007528 0.000997 0.999971 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01744 0.01000 0.00746 Rotational constants (GHZ): 0.36331 0.20827 0.15541 Zero-point vibrational energy 745109.0 (Joules/Mol) 178.08533 (Kcal/Mol) Warning -- explicit consideration of 25 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 27.05 50.30 71.54 76.48 105.18 (Kelvin) 116.53 200.85 268.63 307.82 330.63 347.47 364.66 427.88 450.82 483.69 491.62 536.09 594.83 602.25 608.66 633.75 714.66 740.98 788.13 854.30 914.25 916.00 931.45 933.98 985.84 1028.82 1030.54 1067.01 1068.91 1117.52 1127.65 1202.72 1208.90 1236.22 1240.13 1311.58 1316.47 1362.00 1373.69 1405.98 1415.55 1421.21 1427.67 1442.99 1447.20 1468.45 1469.33 1473.16 1489.24 1514.64 1515.01 1587.37 1593.36 1595.64 1636.89 1685.11 1691.57 1703.75 1706.04 1732.02 1739.89 1741.54 1743.06 1875.76 1892.60 1904.23 1915.77 1927.35 1961.29 1964.62 2051.46 2128.36 2134.60 2192.90 2199.88 2201.78 2312.60 2328.31 2333.29 2343.16 2356.33 2361.47 4545.60 4548.42 4557.90 4561.44 4572.73 4577.43 4579.47 4584.29 4587.98 4590.62 4602.47 4603.69 4606.39 4614.62 5498.11 Zero-point correction= 0.283797 (Hartree/Particle) Thermal correction to Energy= 0.301224 Thermal correction to Enthalpy= 0.302168 Thermal correction to Gibbs Free Energy= 0.236458 Sum of electronic and zero-point Energies= -1268.443469 Sum of electronic and thermal Energies= -1268.426042 Sum of electronic and thermal Enthalpies= -1268.425098 Sum of electronic and thermal Free Energies= -1268.490808 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 189.021 69.135 138.298 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.933 Rotational 0.889 2.981 34.568 Vibrational 187.243 63.173 60.796 Vibration 1 0.593 1.986 6.757 Vibration 2 0.594 1.982 5.526 Vibration 3 0.595 1.978 4.828 Vibration 4 0.596 1.976 4.696 Vibration 5 0.599 1.967 4.068 Vibration 6 0.600 1.962 3.867 Vibration 7 0.615 1.914 2.809 Vibration 8 0.632 1.858 2.260 Vibration 9 0.644 1.820 2.010 Vibration 10 0.652 1.795 1.881 Vibration 11 0.658 1.777 1.792 Vibration 12 0.665 1.757 1.706 Vibration 13 0.691 1.679 1.432 Vibration 14 0.701 1.648 1.345 Vibration 15 0.717 1.603 1.230 Vibration 16 0.721 1.592 1.204 Vibration 17 0.744 1.528 1.069 Vibration 18 0.777 1.441 0.915 Vibration 19 0.781 1.430 0.897 Vibration 20 0.785 1.420 0.882 Vibration 21 0.800 1.382 0.825 Vibration 22 0.852 1.257 0.666 Vibration 23 0.870 1.217 0.622 Vibration 24 0.903 1.145 0.549 Vibration 25 0.951 1.045 0.460 Q Log10(Q) Ln(Q) Total Bot 0.172565-108 -108.763048 -250.436173 Total V=0 0.594853D+22 21.774410 50.137431 Vib (Bot) 0.108772-123 -123.963484 -285.436470 Vib (Bot) 1 0.110167D+02 1.042052 2.399412 Vib (Bot) 2 0.592013D+01 0.772331 1.778358 Vib (Bot) 3 0.415744D+01 0.618826 1.424899 Vib (Bot) 4 0.388795D+01 0.589721 1.357883 Vib (Bot) 5 0.281991D+01 0.450235 1.036703 Vib (Bot) 6 0.254236D+01 0.405238 0.933094 Vib (Bot) 7 0.145675D+01 0.163385 0.376208 Vib (Bot) 8 0.107322D+01 0.030690 0.070666 Vib (Bot) 9 0.926867D+00 -0.032983 -0.075945 Vib (Bot) 10 0.857164D+00 -0.066936 -0.154126 Vib (Bot) 11 0.811360D+00 -0.090786 -0.209043 Vib (Bot) 12 0.768784D+00 -0.114196 -0.262945 Vib (Bot) 13 0.640417D+00 -0.193537 -0.445636 Vib (Bot) 14 0.602312D+00 -0.220179 -0.506981 Vib (Bot) 15 0.553664D+00 -0.256754 -0.591197 Vib (Bot) 16 0.542843D+00 -0.265326 -0.610935 Vib (Bot) 17 0.487744D+00 -0.311808 -0.717964 Vib (Bot) 18 0.426843D+00 -0.369732 -0.851338 Vib (Bot) 19 0.419936D+00 -0.376817 -0.867654 Vib (Bot) 20 0.414095D+00 -0.382900 -0.881659 Vib (Bot) 21 0.392313D+00 -0.406368 -0.935696 Vib (Bot) 22 0.331847D+00 -0.479063 -1.103083 Vib (Bot) 23 0.314853D+00 -0.501892 -1.155650 Vib (Bot) 24 0.287100D+00 -0.541967 -1.247925 Vib (Bot) 25 0.253087D+00 -0.596729 -1.374020 Vib (V=0) 0.374950D+07 6.573974 15.137134 Vib (V=0) 1 0.115280D+02 1.061756 2.444783 Vib (V=0) 2 0.644121D+01 0.808967 1.862716 Vib (V=0) 3 0.468740D+01 0.670932 1.544878 Vib (V=0) 4 0.441997D+01 0.645419 1.486133 Vib (V=0) 5 0.336389D+01 0.526842 1.213098 Vib (V=0) 6 0.309106D+01 0.490108 1.128515 Vib (V=0) 7 0.204017D+01 0.309666 0.713033 Vib (V=0) 8 0.168398D+01 0.226337 0.521160 Vib (V=0) 9 0.155313D+01 0.191208 0.440272 Vib (V=0) 10 0.149234D+01 0.173867 0.400343 Vib (V=0) 11 0.145305D+01 0.162281 0.373665 Vib (V=0) 12 0.141708D+01 0.151393 0.348596 Vib (V=0) 13 0.131249D+01 0.118095 0.271923 Vib (V=0) 14 0.128280D+01 0.108160 0.249047 Vib (V=0) 15 0.124602D+01 0.095525 0.219953 Vib (V=0) 16 0.123802D+01 0.092729 0.213516 Vib (V=0) 17 0.119849D+01 0.078636 0.181066 Vib (V=0) 18 0.115742D+01 0.063489 0.146190 Vib (V=0) 19 0.115295D+01 0.061811 0.142325 Vib (V=0) 20 0.114921D+01 0.060400 0.139076 Vib (V=0) 21 0.113554D+01 0.055202 0.127107 Vib (V=0) 22 0.110010D+01 0.041433 0.095403 Vib (V=0) 23 0.109087D+01 0.037775 0.086979 Vib (V=0) 24 0.107656D+01 0.032040 0.073775 Vib (V=0) 25 0.106040D+01 0.025472 0.058650 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.198223D+09 8.297155 19.104905 Rotational 0.800352D+07 6.903281 15.895392 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011935 0.000001609 -0.000005285 2 6 0.000013748 -0.000006601 0.000009436 3 6 -0.000011104 0.000005808 -0.000017351 4 6 -0.000007204 0.000004437 0.000018283 5 6 0.000018866 -0.000012386 -0.000004449 6 6 -0.000009280 0.000005863 -0.000016811 7 6 -0.000003483 -0.000001701 0.000013653 8 1 -0.000000449 0.000000232 -0.000001114 9 1 0.000000987 -0.000001163 0.000001695 10 1 -0.000002775 -0.000000343 0.000000309 11 1 0.000002056 -0.000000137 -0.000002063 12 1 0.000002799 -0.000000325 0.000000020 13 6 0.000005665 -0.000002759 -0.000001129 14 6 0.000003702 0.000005424 0.000003245 15 6 -0.000003906 -0.000002165 -0.000000190 16 6 -0.000005822 -0.000001246 0.000003330 17 6 0.000002405 -0.000001029 -0.000001766 18 6 -0.000000936 0.000000377 0.000001087 19 1 0.000000679 0.000001289 -0.000001578 20 1 -0.000001967 0.000001118 -0.000000076 21 17 0.000001462 0.000003082 0.000000122 22 1 0.000000794 0.000001651 0.000000932 23 1 -0.000003335 -0.000002275 -0.000003103 24 6 0.000009071 0.000013995 -0.000003911 25 6 0.000001679 -0.000005141 0.000007325 26 6 -0.000012062 -0.000005518 -0.000001061 27 6 0.000005540 0.000007927 -0.000008195 28 6 0.000009379 -0.000004928 0.000008655 29 6 -0.000014434 -0.000004004 -0.000001043 30 1 0.000000655 -0.000000707 -0.000000539 31 1 -0.000000136 -0.000002001 -0.000002578 32 1 -0.000001553 0.000000004 0.000002936 33 1 0.000000546 0.000000278 0.000000514 34 1 -0.000000277 -0.000001249 -0.000001229 35 8 0.000010905 0.000002459 0.000001133 36 1 -0.000000281 0.000000125 0.000000795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018866 RMS 0.000006107 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012151 RMS 0.000002962 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 --- 0.00065 0.00150 0.00481 0.00628 0.01591 Eigenvalues --- 0.01629 0.01649 0.01702 0.01716 0.01727 Eigenvalues --- 0.01747 0.01791 0.01813 0.02107 0.02126 Eigenvalues --- 0.02226 0.02242 0.02360 0.02377 0.02461 Eigenvalues --- 0.02480 0.02595 0.02648 0.02661 0.02673 Eigenvalues --- 0.02834 0.02840 0.02849 0.02892 0.02904 Eigenvalues --- 0.03064 0.06565 0.08704 0.09268 0.10917 Eigenvalues --- 0.10933 0.11146 0.11466 0.11551 0.11583 Eigenvalues --- 0.11841 0.11976 0.12013 0.12363 0.12379 Eigenvalues --- 0.12712 0.12823 0.12856 0.15843 0.15998 Eigenvalues --- 0.17596 0.18206 0.18279 0.18647 0.18708 Eigenvalues --- 0.19262 0.19478 0.19606 0.19628 0.19859 Eigenvalues --- 0.19992 0.22821 0.24228 0.24655 0.25384 Eigenvalues --- 0.27256 0.28000 0.28190 0.28952 0.30181 Eigenvalues --- 0.30805 0.34595 0.35342 0.35378 0.35450 Eigenvalues --- 0.35513 0.35694 0.35717 0.35833 0.35890 Eigenvalues --- 0.35968 0.36114 0.36232 0.36404 0.36873 Eigenvalues --- 0.36901 0.40607 0.40818 0.40961 0.41312 Eigenvalues --- 0.41741 0.42165 0.45800 0.45870 0.45964 Eigenvalues --- 0.46088 0.46144 0.46244 0.50294 0.50387 Eigenvalues --- 0.50489 0.52529 Angle between quadratic step and forces= 72.80 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014884 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90514 0.00000 0.00000 0.00003 0.00003 2.90517 R2 2.91556 -0.00000 0.00000 -0.00000 -0.00000 2.91556 R3 2.90649 0.00000 0.00000 -0.00002 -0.00002 2.90647 R4 2.72675 0.00000 0.00000 0.00002 0.00002 2.72676 R5 2.63935 -0.00001 0.00000 -0.00004 -0.00004 2.63931 R6 2.63528 0.00000 0.00000 0.00002 0.00002 2.63530 R7 2.62567 0.00001 0.00000 0.00004 0.00004 2.62571 R8 2.04387 0.00000 0.00000 0.00000 0.00000 2.04387 R9 2.63010 -0.00001 0.00000 -0.00004 -0.00004 2.63005 R10 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R11 2.62525 0.00001 0.00000 0.00004 0.00004 2.62529 R12 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 R13 2.63136 -0.00001 0.00000 -0.00004 -0.00004 2.63132 R14 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R15 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R16 2.63196 -0.00000 0.00000 -0.00000 -0.00000 2.63196 R17 2.64101 -0.00000 0.00000 -0.00000 -0.00000 2.64100 R18 2.63159 -0.00000 0.00000 -0.00001 -0.00001 2.63158 R19 2.04270 0.00000 0.00000 0.00001 0.00001 2.04271 R20 2.61713 -0.00000 0.00000 0.00000 0.00000 2.61713 R21 2.04466 0.00000 0.00000 0.00000 0.00000 2.04466 R22 2.62437 -0.00000 0.00000 -0.00001 -0.00001 2.62436 R23 3.32217 0.00000 0.00000 0.00002 0.00002 3.32219 R24 2.62336 -0.00000 0.00000 0.00000 0.00000 2.62336 R25 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R26 2.04548 -0.00000 0.00000 -0.00000 -0.00000 2.04548 R27 2.63432 -0.00001 0.00000 -0.00003 -0.00003 2.63430 R28 2.64834 0.00001 0.00000 0.00004 0.00004 2.64838 R29 2.63523 0.00001 0.00000 0.00002 0.00002 2.63526 R30 2.04352 -0.00000 0.00000 0.00000 0.00000 2.04352 R31 2.62246 -0.00001 0.00000 -0.00003 -0.00003 2.62244 R32 2.04774 0.00000 0.00000 -0.00000 -0.00000 2.04774 R33 2.63309 0.00001 0.00000 0.00002 0.00002 2.63311 R34 2.04755 0.00000 0.00000 0.00000 0.00000 2.04756 R35 2.62203 -0.00001 0.00000 -0.00003 -0.00003 2.62200 R36 2.04786 0.00000 0.00000 0.00000 0.00000 2.04786 R37 2.04647 0.00000 0.00000 0.00000 0.00000 2.04647 R38 1.82142 -0.00000 0.00000 -0.00000 -0.00000 1.82142 A1 1.89533 0.00000 0.00000 0.00001 0.00001 1.89534 A2 1.96351 -0.00000 0.00000 -0.00001 -0.00001 1.96350 A3 1.84595 -0.00000 0.00000 -0.00002 -0.00002 1.84593 A4 1.97151 0.00000 0.00000 0.00003 0.00003 1.97154 A5 1.91190 -0.00001 0.00000 -0.00007 -0.00007 1.91183 A6 1.87095 0.00001 0.00000 0.00005 0.00005 1.87100 A7 2.08213 -0.00000 0.00000 -0.00001 -0.00001 2.08212 A8 2.12897 0.00000 0.00000 0.00001 0.00001 2.12898 A9 2.07106 0.00000 0.00000 0.00001 0.00001 2.07107 A10 2.10512 -0.00000 0.00000 -0.00000 -0.00000 2.10512 A11 2.08457 0.00000 0.00000 0.00002 0.00002 2.08460 A12 2.09345 -0.00000 0.00000 -0.00002 -0.00002 2.09342 A13 2.10085 -0.00000 0.00000 -0.00001 -0.00001 2.10085 A14 2.08710 -0.00000 0.00000 -0.00002 -0.00002 2.08708 A15 2.09523 0.00000 0.00000 0.00003 0.00003 2.09525 A16 2.08386 0.00000 0.00000 0.00000 0.00000 2.08386 A17 2.09972 0.00000 0.00000 0.00003 0.00003 2.09975 A18 2.09961 -0.00000 0.00000 -0.00004 -0.00004 2.09957 A19 2.09829 0.00000 0.00000 0.00000 0.00000 2.09829 A20 2.09756 -0.00000 0.00000 -0.00003 -0.00003 2.09753 A21 2.08730 0.00000 0.00000 0.00002 0.00002 2.08733 A22 2.10717 -0.00000 0.00000 -0.00001 -0.00001 2.10716 A23 2.09531 -0.00000 0.00000 -0.00001 -0.00001 2.09530 A24 2.08059 0.00000 0.00000 0.00002 0.00002 2.08061 A25 2.10976 -0.00001 0.00000 -0.00002 -0.00002 2.10974 A26 2.11388 0.00001 0.00000 0.00001 0.00001 2.11389 A27 2.05952 0.00000 0.00000 0.00001 0.00001 2.05952 A28 2.11788 0.00000 0.00000 -0.00000 -0.00000 2.11788 A29 2.08783 -0.00000 0.00000 -0.00002 -0.00002 2.08781 A30 2.07727 0.00000 0.00000 0.00002 0.00002 2.07729 A31 2.08230 -0.00000 0.00000 -0.00000 -0.00000 2.08230 A32 2.10296 0.00000 0.00000 0.00001 0.00001 2.10297 A33 2.09791 -0.00000 0.00000 -0.00001 -0.00001 2.09790 A34 2.10639 0.00000 0.00000 0.00001 0.00001 2.10640 A35 2.09000 -0.00000 0.00000 -0.00000 -0.00000 2.08999 A36 2.08678 -0.00000 0.00000 -0.00000 -0.00000 2.08677 A37 2.08113 0.00000 0.00000 -0.00000 -0.00000 2.08112 A38 2.09742 0.00000 0.00000 0.00001 0.00001 2.09743 A39 2.10461 -0.00000 0.00000 -0.00000 -0.00000 2.10461 A40 2.11906 -0.00000 0.00000 -0.00001 -0.00001 2.11905 A41 2.09603 0.00000 0.00000 0.00001 0.00001 2.09605 A42 2.06807 -0.00000 0.00000 -0.00001 -0.00001 2.06806 A43 2.15398 0.00001 0.00000 0.00003 0.00003 2.15401 A44 2.06092 -0.00000 0.00000 -0.00001 -0.00001 2.06091 A45 2.06631 -0.00000 0.00000 -0.00001 -0.00001 2.06629 A46 2.10698 0.00000 0.00000 0.00001 0.00001 2.10699 A47 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A48 2.07923 -0.00000 0.00000 -0.00001 -0.00001 2.07922 A49 2.10055 -0.00000 0.00000 -0.00000 -0.00000 2.10055 A50 2.08542 -0.00000 0.00000 -0.00002 -0.00002 2.08540 A51 2.09721 0.00000 0.00000 0.00002 0.00002 2.09723 A52 2.08465 -0.00000 0.00000 -0.00000 -0.00000 2.08465 A53 2.09984 0.00000 0.00000 0.00002 0.00002 2.09986 A54 2.09869 -0.00000 0.00000 -0.00002 -0.00002 2.09868 A55 2.09751 0.00000 0.00000 0.00000 0.00000 2.09751 A56 2.09640 -0.00000 0.00000 -0.00002 -0.00002 2.09638 A57 2.08927 0.00000 0.00000 0.00001 0.00001 2.08929 A58 2.11033 0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.08255 -0.00000 0.00000 -0.00001 -0.00001 2.08254 A60 2.09031 -0.00000 0.00000 0.00000 0.00000 2.09032 A61 1.88379 -0.00000 0.00000 0.00000 0.00000 1.88380 D1 -1.45181 0.00000 0.00000 0.00010 0.00010 -1.45172 D2 1.64059 0.00001 0.00000 0.00018 0.00018 1.64077 D3 2.63591 -0.00000 0.00000 0.00006 0.00006 2.63596 D4 -0.55487 0.00000 0.00000 0.00014 0.00014 -0.55474 D5 0.59892 -0.00000 0.00000 0.00002 0.00002 0.59894 D6 -2.59186 -0.00000 0.00000 0.00010 0.00010 -2.59176 D7 2.19761 -0.00000 0.00000 0.00002 0.00002 2.19763 D8 -0.93470 -0.00000 0.00000 0.00002 0.00002 -0.93468 D9 -1.89478 -0.00000 0.00000 0.00004 0.00004 -1.89474 D10 1.25609 -0.00000 0.00000 0.00004 0.00004 1.25613 D11 0.18939 0.00000 0.00000 0.00007 0.00007 0.18946 D12 -2.94293 0.00000 0.00000 0.00007 0.00007 -2.94285 D13 2.22842 0.00000 0.00000 -0.00011 -0.00011 2.22832 D14 -0.98193 0.00000 0.00000 -0.00007 -0.00007 -0.98200 D15 0.07488 -0.00000 0.00000 -0.00014 -0.00014 0.07474 D16 -3.13547 -0.00000 0.00000 -0.00010 -0.00010 -3.13557 D17 -2.03276 0.00000 0.00000 -0.00011 -0.00011 -2.03286 D18 1.04008 0.00000 0.00000 -0.00007 -0.00007 1.04000 D19 2.68049 -0.00000 0.00000 -0.00042 -0.00042 2.68007 D20 -1.56311 -0.00000 0.00000 -0.00045 -0.00045 -1.56356 D21 0.58188 0.00000 0.00000 -0.00042 -0.00042 0.58146 D22 3.09645 0.00000 0.00000 0.00008 0.00008 3.09653 D23 -0.05551 0.00000 0.00000 0.00009 0.00009 -0.05542 D24 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D25 3.13363 -0.00000 0.00000 0.00002 0.00002 3.13364 D26 -3.09022 -0.00000 0.00000 -0.00008 -0.00008 -3.09030 D27 0.06803 -0.00000 0.00000 -0.00010 -0.00010 0.06793 D28 0.00249 0.00000 0.00000 -0.00001 -0.00001 0.00249 D29 -3.12245 0.00000 0.00000 -0.00002 -0.00002 -3.12246 D30 -0.00581 0.00000 0.00000 0.00001 0.00001 -0.00580 D31 3.13574 0.00000 0.00000 0.00002 0.00002 3.13576 D32 -3.13698 -0.00000 0.00000 -0.00001 -0.00001 -3.13699 D33 0.00457 0.00000 0.00000 0.00000 0.00000 0.00457 D34 0.00426 -0.00000 0.00000 -0.00001 -0.00001 0.00425 D35 -3.14140 -0.00000 0.00000 -0.00004 -0.00004 -3.14145 D36 -3.13729 -0.00000 0.00000 -0.00002 -0.00002 -3.13732 D37 0.00023 -0.00000 0.00000 -0.00005 -0.00005 0.00017 D38 0.00062 -0.00000 0.00000 0.00001 0.00001 0.00063 D39 3.13394 -0.00000 0.00000 0.00001 0.00001 3.13395 D40 -3.13691 0.00000 0.00000 0.00004 0.00004 -3.13687 D41 -0.00359 0.00000 0.00000 0.00004 0.00004 -0.00354 D42 -0.00402 -0.00000 0.00000 -0.00000 -0.00000 -0.00402 D43 3.12106 -0.00000 0.00000 0.00001 0.00001 3.12107 D44 -3.13739 -0.00000 0.00000 -0.00000 -0.00000 -3.13739 D45 -0.01231 -0.00000 0.00000 0.00001 0.00001 -0.01230 D46 3.13861 0.00000 0.00000 0.00005 0.00005 3.13866 D47 -0.02505 0.00000 0.00000 0.00010 0.00010 -0.02495 D48 -0.01198 0.00000 0.00000 0.00005 0.00005 -0.01193 D49 3.10755 0.00000 0.00000 0.00010 0.00010 3.10765 D50 -3.13601 -0.00000 0.00000 -0.00003 -0.00003 -3.13604 D51 0.01403 -0.00000 0.00000 -0.00005 -0.00005 0.01398 D52 0.01460 -0.00000 0.00000 -0.00003 -0.00003 0.01457 D53 -3.11855 -0.00000 0.00000 -0.00004 -0.00004 -3.11859 D54 0.00164 -0.00000 0.00000 -0.00002 -0.00002 0.00162 D55 3.13782 -0.00000 0.00000 -0.00004 -0.00004 3.13778 D56 -3.11802 -0.00000 0.00000 -0.00007 -0.00007 -3.11809 D57 0.01816 -0.00000 0.00000 -0.00009 -0.00009 0.01807 D58 0.00657 -0.00000 0.00000 -0.00003 -0.00003 0.00654 D59 -3.14129 -0.00000 0.00000 -0.00003 -0.00003 -3.14132 D60 -3.12963 -0.00000 0.00000 -0.00000 -0.00000 -3.12963 D61 0.00570 -0.00000 0.00000 -0.00001 -0.00001 0.00569 D62 -0.00402 0.00000 0.00000 0.00004 0.00004 -0.00398 D63 3.12993 0.00000 0.00000 0.00005 0.00005 3.12999 D64 -3.13936 0.00000 0.00000 0.00004 0.00004 -3.13932 D65 -0.00541 0.00000 0.00000 0.00006 0.00006 -0.00535 D66 -0.00681 -0.00000 0.00000 -0.00001 -0.00001 -0.00682 D67 3.12647 0.00000 0.00000 0.00000 0.00000 3.12648 D68 -3.14073 -0.00000 0.00000 -0.00003 -0.00003 -3.14076 D69 -0.00745 -0.00000 0.00000 -0.00001 -0.00001 -0.00746 D70 3.08225 0.00000 0.00000 0.00006 0.00006 3.08231 D71 -0.05718 0.00000 0.00000 0.00009 0.00009 -0.05709 D72 0.00962 0.00000 0.00000 0.00003 0.00003 0.00964 D73 -3.12982 0.00000 0.00000 0.00006 0.00006 -3.12976 D74 -3.08404 -0.00000 0.00000 -0.00005 -0.00005 -3.08408 D75 0.05790 -0.00000 0.00000 -0.00004 -0.00004 0.05785 D76 -0.00768 -0.00000 0.00000 -0.00001 -0.00001 -0.00769 D77 3.13426 -0.00000 0.00000 -0.00001 -0.00001 3.13424 D78 -0.00433 -0.00000 0.00000 -0.00002 -0.00002 -0.00434 D79 3.14032 -0.00000 0.00000 -0.00002 -0.00002 3.14029 D80 3.13513 -0.00000 0.00000 -0.00004 -0.00004 3.13509 D81 -0.00341 -0.00000 0.00000 -0.00005 -0.00005 -0.00346 D82 -0.00313 -0.00000 0.00000 -0.00002 -0.00002 -0.00314 D83 3.14094 -0.00000 0.00000 -0.00006 -0.00006 3.14087 D84 3.13539 -0.00000 0.00000 -0.00001 -0.00001 3.13539 D85 -0.00373 -0.00000 0.00000 -0.00005 -0.00005 -0.00378 D86 0.00506 0.00000 0.00000 0.00003 0.00003 0.00509 D87 -3.13913 0.00000 0.00000 0.00006 0.00006 -3.13907 D88 -3.13900 0.00000 0.00000 0.00008 0.00008 -3.13892 D89 -0.00000 0.00000 0.00000 0.00011 0.00011 0.00010 D90 0.00040 -0.00000 0.00000 -0.00002 -0.00002 0.00038 D91 -3.14154 -0.00000 0.00000 -0.00002 -0.00002 -3.14155 D92 -3.13861 -0.00000 0.00000 -0.00005 -0.00005 -3.13865 D93 0.00264 -0.00000 0.00000 -0.00005 -0.00005 0.00260 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000558 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-5.771497D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5373 -DE/DX = 0.0 ! ! R2 R(1,13) 1.5428 -DE/DX = 0.0 ! ! R3 R(1,24) 1.538 -DE/DX = 0.0 ! ! R4 R(1,35) 1.4429 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3967 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3945 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3894 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0816 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3918 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0838 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3892 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0835 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3925 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0837 -DE/DX = 0.0 ! ! R15 R(7,8) 1.083 -DE/DX = 0.0 ! ! R16 R(13,14) 1.3928 -DE/DX = 0.0 ! ! R17 R(13,18) 1.3976 -DE/DX = 0.0 ! ! R18 R(14,15) 1.3926 -DE/DX = 0.0 ! ! R19 R(14,23) 1.0809 -DE/DX = 0.0 ! ! R20 R(15,16) 1.3849 -DE/DX = 0.0 ! ! R21 R(15,22) 1.082 -DE/DX = 0.0 ! ! R22 R(16,17) 1.3888 -DE/DX = 0.0 ! ! R23 R(16,21) 1.758 -DE/DX = 0.0 ! ! R24 R(17,18) 1.3882 -DE/DX = 0.0 ! ! R25 R(17,20) 1.0819 -DE/DX = 0.0 ! ! R26 R(18,19) 1.0824 -DE/DX = 0.0 ! ! R27 R(24,25) 1.394 -DE/DX = 0.0 ! ! R28 R(24,29) 1.4014 -DE/DX = 0.0 ! ! R29 R(25,26) 1.3945 -DE/DX = 0.0 ! ! R30 R(25,34) 1.0814 -DE/DX = 0.0 ! ! R31 R(26,27) 1.3877 -DE/DX = 0.0 ! ! R32 R(26,33) 1.0836 -DE/DX = 0.0 ! ! R33 R(27,28) 1.3934 -DE/DX = 0.0 ! ! R34 R(27,32) 1.0835 -DE/DX = 0.0 ! ! R35 R(28,29) 1.3875 -DE/DX = 0.0 ! ! R36 R(28,31) 1.0837 -DE/DX = 0.0 ! ! R37 R(29,30) 1.0829 -DE/DX = 0.0 ! ! R38 R(35,36) 0.9639 -DE/DX = 0.0 ! ! A1 A(2,1,13) 108.5945 -DE/DX = 0.0 ! ! A2 A(2,1,24) 112.5008 -DE/DX = 0.0 ! ! A3 A(2,1,35) 105.7652 -DE/DX = 0.0 ! ! A4 A(13,1,24) 112.9591 -DE/DX = 0.0 ! ! A5 A(13,1,35) 109.5437 -DE/DX = 0.0 ! ! A6 A(24,1,35) 107.1976 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.2973 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.9812 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.6631 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.6145 -DE/DX = 0.0 ! ! A11 A(2,3,12) 119.4372 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.9456 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.3701 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.5823 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.0476 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.3962 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.3048 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.2986 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.2233 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1814 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.5937 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.7319 -DE/DX = 0.0 ! ! A23 A(2,7,8) 120.0522 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.2091 -DE/DX = 0.0 ! ! A25 A(1,13,14) 120.8802 -DE/DX = 0.0 ! ! A26 A(1,13,18) 121.1163 -DE/DX = 0.0 ! ! A27 A(14,13,18) 118.0015 -DE/DX = 0.0 ! ! A28 A(13,14,15) 121.3457 -DE/DX = 0.0 ! ! A29 A(13,14,23) 119.6238 -DE/DX = 0.0 ! ! A30 A(15,14,23) 119.0186 -DE/DX = 0.0 ! ! A31 A(14,15,16) 119.3072 -DE/DX = 0.0 ! ! A32 A(14,15,22) 120.4908 -DE/DX = 0.0 ! ! A33 A(16,15,22) 120.2012 -DE/DX = 0.0 ! ! A34 A(15,16,17) 120.6875 -DE/DX = 0.0 ! ! A35 A(15,16,21) 119.7481 -DE/DX = 0.0 ! ! A36 A(17,16,21) 119.5634 -DE/DX = 0.0 ! ! A37 A(16,17,18) 119.2397 -DE/DX = 0.0 ! ! A38 A(16,17,20) 120.1734 -DE/DX = 0.0 ! ! A39 A(18,17,20) 120.5854 -DE/DX = 0.0 ! ! A40 A(13,18,17) 121.413 -DE/DX = 0.0 ! ! A41 A(13,18,19) 120.0939 -DE/DX = 0.0 ! ! A42 A(17,18,19) 118.4915 -DE/DX = 0.0 ! ! A43 A(1,24,25) 123.4139 -DE/DX = 0.0 ! ! A44 A(1,24,29) 118.082 -DE/DX = 0.0 ! ! A45 A(25,24,29) 118.3907 -DE/DX = 0.0 ! ! A46 A(24,25,26) 120.7212 -DE/DX = 0.0 ! ! A47 A(24,25,34) 120.1475 -DE/DX = 0.0 ! ! A48 A(26,25,34) 119.1311 -DE/DX = 0.0 ! ! A49 A(25,26,27) 120.3528 -DE/DX = 0.0 ! ! A50 A(25,26,33) 119.4856 -DE/DX = 0.0 ! ! A51 A(27,26,33) 120.1614 -DE/DX = 0.0 ! ! A52 A(26,27,28) 119.4416 -DE/DX = 0.0 ! ! A53 A(26,27,32) 120.3121 -DE/DX = 0.0 ! ! A54 A(28,27,32) 120.2462 -DE/DX = 0.0 ! ! A55 A(27,28,29) 120.1785 -DE/DX = 0.0 ! ! A56 A(27,28,31) 120.1148 -DE/DX = 0.0 ! ! A57 A(29,28,31) 119.7065 -DE/DX = 0.0 ! ! A58 A(24,29,28) 120.9128 -DE/DX = 0.0 ! ! A59 A(24,29,30) 119.321 -DE/DX = 0.0 ! ! A60 A(28,29,30) 119.7662 -DE/DX = 0.0 ! ! A61 A(1,35,36) 107.9334 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -83.1828 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) 93.9991 -DE/DX = 0.0 ! ! D3 D(24,1,2,3) 151.0262 -DE/DX = 0.0 ! ! D4 D(24,1,2,7) -31.7919 -DE/DX = 0.0 ! ! D5 D(35,1,2,3) 34.3157 -DE/DX = 0.0 ! ! D6 D(35,1,2,7) -148.5024 -DE/DX = 0.0 ! ! D7 D(2,1,13,14) 125.914 -DE/DX = 0.0 ! ! D8 D(2,1,13,18) -53.5546 -DE/DX = 0.0 ! ! D9 D(24,1,13,14) -108.5627 -DE/DX = 0.0 ! ! D10 D(24,1,13,18) 71.9687 -DE/DX = 0.0 ! ! D11 D(35,1,13,14) 10.8512 -DE/DX = 0.0 ! ! D12 D(35,1,13,18) -168.6174 -DE/DX = 0.0 ! ! D13 D(2,1,24,25) 127.6791 -DE/DX = 0.0 ! ! D14 D(2,1,24,29) -56.2603 -DE/DX = 0.0 ! ! D15 D(13,1,24,25) 4.2903 -DE/DX = 0.0 ! ! D16 D(13,1,24,29) -179.6491 -DE/DX = 0.0 ! ! D17 D(35,1,24,25) -116.4685 -DE/DX = 0.0 ! ! D18 D(35,1,24,29) 59.592 -DE/DX = 0.0 ! ! D19 D(2,1,35,36) 153.5809 -DE/DX = 0.0 ! ! D20 D(13,1,35,36) -89.5596 -DE/DX = 0.0 ! ! D21 D(24,1,35,36) 33.3395 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) 177.4134 -DE/DX = 0.0 ! ! D23 D(1,2,3,12) -3.1806 -DE/DX = 0.0 ! ! D24 D(7,2,3,4) 0.1375 -DE/DX = 0.0 ! ! D25 D(7,2,3,12) 179.5435 -DE/DX = 0.0 ! ! D26 D(1,2,7,6) -177.0564 -DE/DX = 0.0 ! ! D27 D(1,2,7,8) 3.8979 -DE/DX = 0.0 ! ! D28 D(3,2,7,6) 0.1427 -DE/DX = 0.0 ! ! D29 D(3,2,7,8) -178.9029 -DE/DX = 0.0 ! ! D30 D(2,3,4,5) -0.3329 -DE/DX = 0.0 ! ! D31 D(2,3,4,11) 179.6649 -DE/DX = 0.0 ! ! D32 D(12,3,4,5) -179.7358 -DE/DX = 0.0 ! ! D33 D(12,3,4,11) 0.2619 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 0.244 -DE/DX = 0.0 ! ! D35 D(3,4,5,10) -179.9892 -DE/DX = 0.0 ! ! D36 D(11,4,5,6) -179.7537 -DE/DX = 0.0 ! ! D37 D(11,4,5,10) 0.0131 -DE/DX = 0.0 ! ! D38 D(4,5,6,7) 0.0352 -DE/DX = 0.0 ! ! D39 D(4,5,6,9) 179.5614 -DE/DX = 0.0 ! ! D40 D(10,5,6,7) -179.7316 -DE/DX = 0.0 ! ! D41 D(10,5,6,9) -0.2054 -DE/DX = 0.0 ! ! D42 D(5,6,7,2) -0.2301 -DE/DX = 0.0 ! ! D43 D(5,6,7,8) 178.8235 -DE/DX = 0.0 ! ! D44 D(9,6,7,2) -179.759 -DE/DX = 0.0 ! ! D45 D(9,6,7,8) -0.7054 -DE/DX = 0.0 ! ! D46 D(1,13,14,15) 179.8291 -DE/DX = 0.0 ! ! D47 D(1,13,14,23) -1.4352 -DE/DX = 0.0 ! ! D48 D(18,13,14,15) -0.6862 -DE/DX = 0.0 ! ! D49 D(18,13,14,23) 178.0495 -DE/DX = 0.0 ! ! D50 D(1,13,18,17) -179.6799 -DE/DX = 0.0 ! ! D51 D(1,13,18,19) 0.8037 -DE/DX = 0.0 ! ! D52 D(14,13,18,17) 0.8366 -DE/DX = 0.0 ! ! D53 D(14,13,18,19) -178.6797 -DE/DX = 0.0 ! ! D54 D(13,14,15,16) 0.0938 -DE/DX = 0.0 ! ! D55 D(13,14,15,22) 179.7838 -DE/DX = 0.0 ! ! D56 D(23,14,15,16) -178.6494 -DE/DX = 0.0 ! ! D57 D(23,14,15,22) 1.0407 -DE/DX = 0.0 ! ! D58 D(14,15,16,17) 0.3764 -DE/DX = 0.0 ! ! D59 D(14,15,16,21) -179.9827 -DE/DX = 0.0 ! ! D60 D(22,15,16,17) -179.3145 -DE/DX = 0.0 ! ! D61 D(22,15,16,21) 0.3263 -DE/DX = 0.0 ! ! D62 D(15,16,17,18) -0.2306 -DE/DX = 0.0 ! ! D63 D(15,16,17,20) 179.3318 -DE/DX = 0.0 ! ! D64 D(21,16,17,18) -179.8721 -DE/DX = 0.0 ! ! D65 D(21,16,17,20) -0.3097 -DE/DX = 0.0 ! ! D66 D(16,17,18,13) -0.3902 -DE/DX = 0.0 ! ! D67 D(16,17,18,19) 179.1337 -DE/DX = 0.0 ! ! D68 D(20,17,18,13) -179.9507 -DE/DX = 0.0 ! ! D69 D(20,17,18,19) -0.4268 -DE/DX = 0.0 ! ! D70 D(1,24,25,26) 176.6 -DE/DX = 0.0 ! ! D71 D(1,24,25,34) -3.2764 -DE/DX = 0.0 ! ! D72 D(29,24,25,26) 0.5509 -DE/DX = 0.0 ! ! D73 D(29,24,25,34) -179.3255 -DE/DX = 0.0 ! ! D74 D(1,24,29,28) -176.7022 -DE/DX = 0.0 ! ! D75 D(1,24,29,30) 3.3173 -DE/DX = 0.0 ! ! D76 D(25,24,29,28) -0.4398 -DE/DX = 0.0 ! ! D77 D(25,24,29,30) 179.5796 -DE/DX = 0.0 ! ! D78 D(24,25,26,27) -0.248 -DE/DX = 0.0 ! ! D79 D(24,25,26,33) 179.9269 -DE/DX = 0.0 ! ! D80 D(34,25,26,27) 179.6297 -DE/DX = 0.0 ! ! D81 D(34,25,26,33) -0.1954 -DE/DX = 0.0 ! ! D82 D(25,26,27,28) -0.1791 -DE/DX = 0.0 ! ! D83 D(25,26,27,32) 179.9624 -DE/DX = 0.0 ! ! D84 D(33,26,27,28) 179.6448 -DE/DX = 0.0 ! ! D85 D(33,26,27,32) -0.2137 -DE/DX = 0.0 ! ! D86 D(26,27,28,29) 0.2901 -DE/DX = 0.0 ! ! D87 D(26,27,28,31) -179.8588 -DE/DX = 0.0 ! ! D88 D(32,27,28,29) -179.8513 -DE/DX = 0.0 ! ! D89 D(32,27,28,31) -0.0001 -DE/DX = 0.0 ! ! D90 D(27,28,29,24) 0.0228 -DE/DX = 0.0 ! ! D91 D(27,28,29,30) -179.9968 -DE/DX = 0.0 ! ! D92 D(31,28,29,24) -179.829 -DE/DX = 0.0 ! ! D93 D(31,28,29,30) 0.1514 -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 0.964480D+00 0.245146D+01 0.817721D+01 x -0.927749D+00 -0.235810D+01 -0.786579D+01 y -0.261828D+00 -0.665500D+00 -0.221987D+01 z -0.308262D-01 -0.783525D-01 -0.261356D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.237862D+03 0.352476D+02 0.392182D+02 aniso 0.749744D+02 0.111101D+02 0.123616D+02 xx 0.258650D+03 0.383280D+02 0.426456D+02 yx 0.236226D+02 0.350050D+01 0.389484D+01 yy 0.219504D+03 0.325271D+02 0.361913D+02 zx -0.752832D+01 -0.111558D+01 -0.124125D+01 zy -0.295210D+02 -0.437456D+01 -0.486735D+01 zz 0.235433D+03 0.348876D+02 0.388177D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.38464414 0.06411446 0.01596677 6 2.46420714 0.61472996 -0.12788186 6 4.01291905 -0.96101694 -1.57172868 6 6.57702242 -0.45317820 -1.81992942 6 7.63721900 1.64519115 -0.64084719 6 6.10992500 3.22448796 0.79620499 6 3.54241384 2.70904715 1.05365121 1 2.38771343 3.94033968 2.21071482 1 6.91282994 4.85750854 1.73575618 1 9.63694468 2.03950606 -0.83601204 1 7.75147102 -1.70278996 -2.93955414 1 3.20414828 -2.59980594 -2.48696859 6 -1.67531983 1.22486076 -2.32653517 6 -3.19097130 -0.24284944 -3.90001027 6 -4.36994412 0.78736313 -6.01518498 6 -4.02483542 3.32233977 -6.56670066 6 -2.50986141 4.83014691 -5.04397662 6 -1.34424363 3.77072275 -2.94612887 1 -0.14699169 4.96025841 -1.79045474 1 -2.23475588 6.80384424 -5.50099155 17 -5.50354646 4.64583939 -9.23101664 1 -5.53664480 -0.37856897 -7.22351594 1 -3.43256931 -2.23160919 -3.50115979 6 -1.56465932 0.95452951 2.51845038 6 -3.69017819 2.50524084 2.64930557 6 -4.75168480 3.14089323 4.97601980 6 -3.70900393 2.22745510 7.20217539 6 -1.59440673 0.66222320 7.09416210 6 -0.53645324 0.03395813 4.77876926 1 1.10694350 -1.18362023 4.70950844 1 -0.76605440 -0.06621760 8.81953974 1 -4.53411032 2.72307615 9.00939313 1 -6.40267084 4.35091836 5.03377636 1 -4.53979340 3.22864293 0.93734287 8 -0.61938631 -2.65130382 -0.06491180 1 -2.16730361 -3.10585003 0.78061453 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.964480D+00 0.245146D+01 0.817721D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.964480D+00 0.245146D+01 0.817721D+01 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 0.237862D+03 0.352476D+02 0.392182D+02 aniso 0.749744D+02 0.111101D+02 0.123616D+02 xx 0.248437D+03 0.368146D+02 0.409618D+02 yx -0.158337D+02 -0.234631D+01 -0.261062D+01 yy 0.198047D+03 0.293475D+02 0.326535D+02 zx 0.181242D+02 0.268573D+01 0.298828D+01 zy -0.429550D+01 -0.636528D+00 -0.708233D+00 zz 0.267103D+03 0.395806D+02 0.440394D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C19H15Cl1O1\BESSELMAN\2 5-Dec-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -311+G(2d,p) Freq\\C19H15OCl UW-Bootcamp (4-chlorophenyl)-diphenylmeth anol\\0,1\C,-0.0262697537,0.0839581805,-0.1868527466\C,0.0349387689,-0 .0328516646,1.3448130992\C,1.031022409,-0.8168780568,1.9311996807\C,1. 1447996363,-0.8989633177,3.313541806\C,0.2698614985,-0.193810875,4.134 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TO ERR IS HUMAN - AND TO BLAME IT ON A COMPUTER IS EVEN MORE SO. Job cpu time: 1 days 3 hours 34 minutes 49.6 seconds. Elapsed time: 0 days 2 hours 18 minutes 1.3 seconds. File lengths (MBytes): RWF= 1360 Int= 0 D2E= 0 Chk= 41 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 19:59:14 2021.