Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610412/Gau-6466.inp" -scrdir="/scratch/webmo-5066/610412/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 6467. Copyright (c) 1988-2017, 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 B.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, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 6-Apr-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) 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=1,6=6,7=1,11=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=1,6=6,7=1,11=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; ------- C43H30O ------- 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 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 C 7 B7 6 A6 1 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 C 7 B11 6 A10 1 D9 0 H 12 B12 7 A11 6 D10 0 H 11 B13 12 A12 7 D11 0 H 10 B14 11 A13 12 D12 0 H 9 B15 8 A14 7 D13 0 H 8 B16 7 A15 6 D14 0 C 5 B17 4 A16 3 D15 0 C 18 B18 5 A17 4 D16 0 C 19 B19 18 A18 5 D17 0 C 20 B20 19 A19 18 D18 0 C 21 B21 20 A20 19 D19 0 C 18 B22 5 A21 4 D20 0 H 23 B23 18 A22 5 D21 0 H 22 B24 23 A23 18 D22 0 H 21 B25 20 A24 19 D23 0 H 20 B26 19 A25 18 D24 0 H 19 B27 18 A26 5 D25 0 C 1 B28 2 A27 3 D26 0 O 29 B29 1 A28 2 D27 0 C 4 B30 3 A29 2 D28 0 C 31 B31 4 A30 3 D29 0 C 32 B32 31 A31 4 D30 0 C 33 B33 32 A32 31 D31 0 C 34 B34 33 A33 32 D32 0 C 31 B35 4 A34 3 D33 0 H 36 B36 31 A35 4 D34 0 H 35 B37 36 A36 31 D35 0 H 34 B38 35 A37 36 D36 0 H 33 B39 32 A38 31 D37 0 H 32 B40 31 A39 4 D38 0 C 3 B41 2 A40 1 D39 0 C 42 B42 3 A41 2 D40 0 C 43 B43 42 A42 3 D41 0 C 44 B44 43 A43 42 D42 0 C 45 B45 44 A44 43 D43 0 C 46 B46 45 A45 44 D44 0 H 47 B47 46 A46 45 D45 0 H 46 B48 45 A47 44 D46 0 H 45 B49 44 A48 43 D47 0 H 44 B50 43 A49 42 D48 0 H 43 B51 42 A50 3 D49 0 C 2 B52 3 A51 4 D50 0 C 53 B53 2 A52 3 D51 0 C 54 B54 53 A53 2 D52 0 C 55 B55 54 A54 53 D53 0 C 56 B56 55 A55 54 D54 0 C 57 B57 56 A56 55 D55 0 H 58 B58 57 A57 56 D56 0 H 57 B59 56 A58 55 D57 0 H 56 B60 55 A59 54 D58 0 H 55 B61 54 A60 53 D59 0 H 54 B62 53 A61 2 D60 0 C 1 B63 2 A62 3 D61 0 C 64 B64 1 A63 2 D62 0 C 65 B65 64 A64 1 D63 0 C 66 B66 65 A65 64 D64 0 C 67 B67 66 A66 65 D65 0 C 68 B68 67 A67 66 D66 0 H 69 B69 68 A68 67 D67 0 H 68 B70 67 A69 66 D68 0 H 67 B71 66 A70 65 D69 0 H 66 B72 65 A71 64 D70 0 H 65 B73 64 A72 1 D71 0 Variables: B1 1.53537 B2 1.35434 B3 1.53696 B4 1.55266 B5 1.52519 B6 1.35311 B7 1.3465 B8 1.34249 B9 1.34023 B10 1.34026 B11 1.34838 B12 1.10248 B13 1.10407 B14 1.10399 B15 1.1044 B16 1.09918 B17 1.34955 B18 1.34703 B19 1.34219 B20 1.3405 B21 1.34049 B22 1.34592 B23 1.10279 B24 1.10329 B25 1.10343 B26 1.10348 B27 1.10321 B28 1.52869 B29 1.20776 B30 1.51442 B31 1.3467 B32 1.34242 B33 1.34041 B34 1.34038 B35 1.34872 B36 1.10347 B37 1.1038 B38 1.10424 B39 1.10414 B40 1.1004 B41 1.35388 B42 1.35064 B43 1.34244 B44 1.33967 B45 1.33925 B46 1.34229 B47 1.09786 B48 1.1042 B49 1.10303 B50 1.10458 B51 1.1029 B52 1.35292 B53 1.3493 B54 1.34291 B55 1.33967 B56 1.3396 B57 1.34217 B58 1.09923 B59 1.10407 B60 1.10358 B61 1.10334 B62 1.10267 B63 1.52166 B64 1.34714 B65 1.34239 B66 1.34025 B67 1.34085 B68 1.34162 B69 1.10336 B70 1.10355 B71 1.10403 B72 1.10351 B73 1.10119 A1 108.38843 A2 107.22107 A3 103.40844 A4 106.64526 A5 124.605 A6 122.913 A7 122.06559 A8 120.1378 A9 119.01017 A10 120.46954 A11 121.09302 A12 120.06917 A13 120.43949 A14 120.1198 A15 120.92158 A16 123.43533 A17 122.14906 A18 121.29719 A19 120.18742 A20 119.38445 A21 120.21173 A22 120.43639 A23 120.1082 A24 120.25562 A25 119.98931 A26 121.00494 A27 98.47595 A28 130.11622 A29 118.83724 A30 122.41434 A31 121.66585 A32 120.21456 A33 119.19924 A34 120.49481 A35 120.08321 A36 120.11641 A37 120.36246 A38 120.10122 A39 120.84705 A40 127.23557 A41 121.10682 A42 122.53608 A43 120.11804 A44 118.90228 A45 120.00078 A46 115.64948 A47 119.67498 A48 120.56268 A49 120.19841 A50 121.3246 A51 128.3764 A52 122.1199 A53 122.20456 A54 120.22848 A55 118.9493 A56 119.98213 A57 116.46392 A58 119.80965 A59 120.5364 A60 120.13691 A61 121.3554 A62 113.41242 A63 124.02526 A64 121.77529 A65 120.17877 A66 119.15561 A67 120.00625 A68 117.94128 A69 119.98747 A70 120.54023 A71 120.1155 A72 120.85133 D1 0.03966 D2 -64.86105 D3 66.21187 D4 152.30142 D5 -145.85454 D6 -179.73995 D7 -0.54508 D8 -0.09176 D9 33.63113 D10 2.32 D11 -179.72323 D12 179.77808 D13 -178.87937 D14 4.53004 D15 -139.31499 D16 -40.29518 D17 178.86557 D18 -0.6815 D19 -0.5522 D20 136.76582 D21 -2.79766 D22 178.93258 D23 -179.67899 D24 178.93675 D25 -3.66999 D26 -31.68024 D27 -134.27252 D28 163.83692 D29 -98.52071 D30 179.4795 D31 -0.69878 D32 -1.12195 D33 78.15503 D34 -0.36923 D35 -179.3921 D36 179.52816 D37 179.83508 D38 0.20652 D39 -169.15167 D40 29.51243 D41 178.65365 D42 0.15569 D43 -0.19495 D44 -0.02631 D45 175.79405 D46 178.67561 D47 179.66504 D48 -178.79151 D49 2.5587 D50 -176.09196 D51 28.72881 D52 177.97602 D53 0.52385 D54 -0.15913 D55 -0.34772 D56 176.53962 D57 178.70646 D58 179.97281 D59 -178.35655 D60 2.12531 D61 -150.71632 D62 -111.51349 D63 178.00337 D64 -0.95585 D65 -0.96242 D66 0.99932 D67 -178.19204 D68 -178.16574 D69 -179.36177 D70 -179.86828 D71 -0.45411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5354 estimate D2E/DX2 ! ! R2 R(1,6) 1.5252 estimate D2E/DX2 ! ! R3 R(1,29) 1.5287 estimate D2E/DX2 ! ! R4 R(1,64) 1.5217 estimate D2E/DX2 ! ! R5 R(2,3) 1.3543 estimate D2E/DX2 ! ! R6 R(2,53) 1.3529 estimate D2E/DX2 ! ! R7 R(3,4) 1.537 estimate D2E/DX2 ! ! R8 R(3,42) 1.3539 estimate D2E/DX2 ! ! R9 R(4,5) 1.5527 estimate D2E/DX2 ! ! R10 R(4,29) 1.5191 estimate D2E/DX2 ! ! R11 R(4,31) 1.5144 estimate D2E/DX2 ! ! R12 R(5,6) 1.3674 estimate D2E/DX2 ! ! R13 R(5,18) 1.3495 estimate D2E/DX2 ! ! R14 R(6,7) 1.3531 estimate D2E/DX2 ! ! R15 R(7,8) 1.3465 estimate D2E/DX2 ! ! R16 R(7,12) 1.3484 estimate D2E/DX2 ! ! R17 R(8,9) 1.3425 estimate D2E/DX2 ! ! R18 R(8,17) 1.0992 estimate D2E/DX2 ! ! R19 R(9,10) 1.3402 estimate D2E/DX2 ! ! R20 R(9,16) 1.1044 estimate D2E/DX2 ! ! R21 R(10,11) 1.3403 estimate D2E/DX2 ! ! R22 R(10,15) 1.104 estimate D2E/DX2 ! ! R23 R(11,12) 1.3423 estimate D2E/DX2 ! ! R24 R(11,14) 1.1041 estimate D2E/DX2 ! ! R25 R(12,13) 1.1025 estimate D2E/DX2 ! ! R26 R(18,19) 1.347 estimate D2E/DX2 ! ! R27 R(18,23) 1.3459 estimate D2E/DX2 ! ! R28 R(19,20) 1.3422 estimate D2E/DX2 ! ! R29 R(19,28) 1.1032 estimate D2E/DX2 ! ! R30 R(20,21) 1.3405 estimate D2E/DX2 ! ! R31 R(20,27) 1.1035 estimate D2E/DX2 ! ! R32 R(21,22) 1.3405 estimate D2E/DX2 ! ! R33 R(21,26) 1.1034 estimate D2E/DX2 ! ! R34 R(22,23) 1.3419 estimate D2E/DX2 ! ! R35 R(22,25) 1.1033 estimate D2E/DX2 ! ! R36 R(23,24) 1.1028 estimate D2E/DX2 ! ! R37 R(29,30) 1.2078 estimate D2E/DX2 ! ! R38 R(31,32) 1.3467 estimate D2E/DX2 ! ! R39 R(31,36) 1.3487 estimate D2E/DX2 ! ! R40 R(32,33) 1.3424 estimate D2E/DX2 ! ! R41 R(32,41) 1.1004 estimate D2E/DX2 ! ! R42 R(33,34) 1.3404 estimate D2E/DX2 ! ! R43 R(33,40) 1.1041 estimate D2E/DX2 ! ! R44 R(34,35) 1.3404 estimate D2E/DX2 ! ! R45 R(34,39) 1.1042 estimate D2E/DX2 ! ! R46 R(35,36) 1.3422 estimate D2E/DX2 ! ! R47 R(35,38) 1.1038 estimate D2E/DX2 ! ! R48 R(36,37) 1.1035 estimate D2E/DX2 ! ! R49 R(42,43) 1.3506 estimate D2E/DX2 ! ! R50 R(42,47) 1.3474 estimate D2E/DX2 ! ! R51 R(43,44) 1.3424 estimate D2E/DX2 ! ! R52 R(43,52) 1.1029 estimate D2E/DX2 ! ! R53 R(44,45) 1.3397 estimate D2E/DX2 ! ! R54 R(44,51) 1.1046 estimate D2E/DX2 ! ! R55 R(45,46) 1.3393 estimate D2E/DX2 ! ! R56 R(45,50) 1.103 estimate D2E/DX2 ! ! R57 R(46,47) 1.3423 estimate D2E/DX2 ! ! R58 R(46,49) 1.1042 estimate D2E/DX2 ! ! R59 R(47,48) 1.0979 estimate D2E/DX2 ! ! R60 R(53,54) 1.3493 estimate D2E/DX2 ! ! R61 R(53,58) 1.3476 estimate D2E/DX2 ! ! R62 R(54,55) 1.3429 estimate D2E/DX2 ! ! R63 R(54,63) 1.1027 estimate D2E/DX2 ! ! R64 R(55,56) 1.3397 estimate D2E/DX2 ! ! R65 R(55,62) 1.1033 estimate D2E/DX2 ! ! R66 R(56,57) 1.3396 estimate D2E/DX2 ! ! R67 R(56,61) 1.1036 estimate D2E/DX2 ! ! R68 R(57,58) 1.3422 estimate D2E/DX2 ! ! R69 R(57,60) 1.1041 estimate D2E/DX2 ! ! R70 R(58,59) 1.0992 estimate D2E/DX2 ! ! R71 R(64,65) 1.3471 estimate D2E/DX2 ! ! R72 R(64,69) 1.3483 estimate D2E/DX2 ! ! R73 R(65,66) 1.3424 estimate D2E/DX2 ! ! R74 R(65,74) 1.1012 estimate D2E/DX2 ! ! R75 R(66,67) 1.3403 estimate D2E/DX2 ! ! R76 R(66,73) 1.1035 estimate D2E/DX2 ! ! R77 R(67,68) 1.3408 estimate D2E/DX2 ! ! R78 R(67,72) 1.104 estimate D2E/DX2 ! ! R79 R(68,69) 1.3416 estimate D2E/DX2 ! ! R80 R(68,71) 1.1036 estimate D2E/DX2 ! ! R81 R(69,70) 1.1034 estimate D2E/DX2 ! ! A1 A(2,1,6) 106.6453 estimate D2E/DX2 ! ! A2 A(2,1,29) 98.4759 estimate D2E/DX2 ! ! A3 A(2,1,64) 113.4124 estimate D2E/DX2 ! ! A4 A(6,1,29) 95.0426 estimate D2E/DX2 ! ! A5 A(6,1,64) 126.0873 estimate D2E/DX2 ! ! A6 A(29,1,64) 112.4557 estimate D2E/DX2 ! ! A7 A(1,2,3) 108.3884 estimate D2E/DX2 ! ! A8 A(1,2,53) 123.1191 estimate D2E/DX2 ! ! A9 A(3,2,53) 128.3764 estimate D2E/DX2 ! ! A10 A(2,3,4) 107.2211 estimate D2E/DX2 ! ! A11 A(2,3,42) 127.2356 estimate D2E/DX2 ! ! A12 A(4,3,42) 124.5989 estimate D2E/DX2 ! ! A13 A(3,4,5) 103.4084 estimate D2E/DX2 ! ! A14 A(3,4,29) 99.2138 estimate D2E/DX2 ! ! A15 A(3,4,31) 118.8372 estimate D2E/DX2 ! ! A16 A(5,4,29) 94.3641 estimate D2E/DX2 ! ! A17 A(5,4,31) 116.7805 estimate D2E/DX2 ! ! A18 A(29,4,31) 120.0352 estimate D2E/DX2 ! ! A19 A(4,5,6) 108.7214 estimate D2E/DX2 ! ! A20 A(4,5,18) 123.4353 estimate D2E/DX2 ! ! A21 A(6,5,18) 121.3157 estimate D2E/DX2 ! ! A22 A(1,6,5) 106.188 estimate D2E/DX2 ! ! A23 A(1,6,7) 124.605 estimate D2E/DX2 ! ! A24 A(5,6,7) 119.6804 estimate D2E/DX2 ! ! A25 A(6,7,8) 122.913 estimate D2E/DX2 ! ! A26 A(6,7,12) 120.4695 estimate D2E/DX2 ! ! A27 A(8,7,12) 116.6156 estimate D2E/DX2 ! ! A28 A(7,8,9) 122.0656 estimate D2E/DX2 ! ! A29 A(7,8,17) 120.9216 estimate D2E/DX2 ! ! A30 A(9,8,17) 116.8831 estimate D2E/DX2 ! ! A31 A(8,9,10) 120.1378 estimate D2E/DX2 ! ! A32 A(8,9,16) 120.1198 estimate D2E/DX2 ! ! A33 A(10,9,16) 119.7215 estimate D2E/DX2 ! ! A34 A(9,10,11) 119.0102 estimate D2E/DX2 ! ! A35 A(9,10,15) 120.5466 estimate D2E/DX2 ! ! A36 A(11,10,15) 120.4395 estimate D2E/DX2 ! ! A37 A(10,11,12) 120.1384 estimate D2E/DX2 ! ! A38 A(10,11,14) 119.7904 estimate D2E/DX2 ! ! A39 A(12,11,14) 120.0692 estimate D2E/DX2 ! ! A40 A(7,12,11) 122.0277 estimate D2E/DX2 ! ! A41 A(7,12,13) 121.093 estimate D2E/DX2 ! ! A42 A(11,12,13) 116.845 estimate D2E/DX2 ! ! A43 A(5,18,19) 122.1491 estimate D2E/DX2 ! ! A44 A(5,18,23) 120.2117 estimate D2E/DX2 ! ! A45 A(19,18,23) 117.577 estimate D2E/DX2 ! ! A46 A(18,19,20) 121.2972 estimate D2E/DX2 ! ! A47 A(18,19,28) 121.0049 estimate D2E/DX2 ! ! A48 A(20,19,28) 117.6515 estimate D2E/DX2 ! ! A49 A(19,20,21) 120.1874 estimate D2E/DX2 ! ! A50 A(19,20,27) 119.9893 estimate D2E/DX2 ! ! A51 A(21,20,27) 119.8222 estimate D2E/DX2 ! ! A52 A(20,21,22) 119.3844 estimate D2E/DX2 ! ! A53 A(20,21,26) 120.2556 estimate D2E/DX2 ! ! A54 A(22,21,26) 120.3541 estimate D2E/DX2 ! ! A55 A(21,22,23) 119.9387 estimate D2E/DX2 ! ! A56 A(21,22,25) 119.9363 estimate D2E/DX2 ! ! A57 A(23,22,25) 120.1082 estimate D2E/DX2 ! ! A58 A(18,23,22) 121.5908 estimate D2E/DX2 ! ! A59 A(18,23,24) 120.4364 estimate D2E/DX2 ! ! A60 A(22,23,24) 117.857 estimate D2E/DX2 ! ! A61 A(1,29,4) 97.6307 estimate D2E/DX2 ! ! A62 A(1,29,30) 130.1162 estimate D2E/DX2 ! ! A63 A(4,29,30) 132.1293 estimate D2E/DX2 ! ! A64 A(4,31,32) 122.4143 estimate D2E/DX2 ! ! A65 A(4,31,36) 120.4948 estimate D2E/DX2 ! ! A66 A(32,31,36) 117.0121 estimate D2E/DX2 ! ! A67 A(31,32,33) 121.6658 estimate D2E/DX2 ! ! A68 A(31,32,41) 120.847 estimate D2E/DX2 ! ! A69 A(33,32,41) 117.4833 estimate D2E/DX2 ! ! A70 A(32,33,34) 120.2146 estimate D2E/DX2 ! ! A71 A(32,33,40) 120.1012 estimate D2E/DX2 ! ! A72 A(34,33,40) 119.6821 estimate D2E/DX2 ! ! A73 A(33,34,35) 119.1992 estimate D2E/DX2 ! ! A74 A(33,34,39) 120.4252 estimate D2E/DX2 ! ! A75 A(35,34,39) 120.3625 estimate D2E/DX2 ! ! A76 A(34,35,36) 119.9879 estimate D2E/DX2 ! ! A77 A(34,35,38) 119.8923 estimate D2E/DX2 ! ! A78 A(36,35,38) 120.1164 estimate D2E/DX2 ! ! A79 A(31,36,35) 121.8495 estimate D2E/DX2 ! ! A80 A(31,36,37) 120.0832 estimate D2E/DX2 ! ! A81 A(35,36,37) 118.0652 estimate D2E/DX2 ! ! A82 A(3,42,43) 121.1068 estimate D2E/DX2 ! ! A83 A(3,42,47) 123.1924 estimate D2E/DX2 ! ! A84 A(43,42,47) 115.6838 estimate D2E/DX2 ! ! A85 A(42,43,44) 122.5361 estimate D2E/DX2 ! ! A86 A(42,43,52) 121.3246 estimate D2E/DX2 ! ! A87 A(44,43,52) 116.0327 estimate D2E/DX2 ! ! A88 A(43,44,45) 120.118 estimate D2E/DX2 ! ! A89 A(43,44,51) 120.1984 estimate D2E/DX2 ! ! A90 A(45,44,51) 119.6752 estimate D2E/DX2 ! ! A91 A(44,45,46) 118.9023 estimate D2E/DX2 ! ! A92 A(44,45,50) 120.5627 estimate D2E/DX2 ! ! A93 A(46,45,50) 120.5349 estimate D2E/DX2 ! ! A94 A(45,46,47) 120.0008 estimate D2E/DX2 ! ! A95 A(45,46,49) 119.675 estimate D2E/DX2 ! ! A96 A(47,46,49) 120.3114 estimate D2E/DX2 ! ! A97 A(42,47,46) 122.758 estimate D2E/DX2 ! ! A98 A(42,47,48) 121.4347 estimate D2E/DX2 ! ! A99 A(46,47,48) 115.6495 estimate D2E/DX2 ! ! A100 A(2,53,54) 122.1199 estimate D2E/DX2 ! ! A101 A(2,53,58) 121.7628 estimate D2E/DX2 ! ! A102 A(54,53,58) 116.0955 estimate D2E/DX2 ! ! A103 A(53,54,55) 122.2046 estimate D2E/DX2 ! ! A104 A(53,54,63) 121.3554 estimate D2E/DX2 ! ! A105 A(55,54,63) 116.3189 estimate D2E/DX2 ! ! A106 A(54,55,56) 120.2285 estimate D2E/DX2 ! ! A107 A(54,55,62) 120.1369 estimate D2E/DX2 ! ! A108 A(56,55,62) 119.6252 estimate D2E/DX2 ! ! A109 A(55,56,57) 118.9493 estimate D2E/DX2 ! ! A110 A(55,56,61) 120.5364 estimate D2E/DX2 ! ! A111 A(57,56,61) 120.5142 estimate D2E/DX2 ! ! A112 A(56,57,58) 119.9821 estimate D2E/DX2 ! ! A113 A(56,57,60) 119.8097 estimate D2E/DX2 ! ! A114 A(58,57,60) 120.2014 estimate D2E/DX2 ! ! A115 A(53,58,57) 122.5369 estimate D2E/DX2 ! ! A116 A(53,58,59) 120.8772 estimate D2E/DX2 ! ! A117 A(57,58,59) 116.4639 estimate D2E/DX2 ! ! A118 A(1,64,65) 124.0253 estimate D2E/DX2 ! ! A119 A(1,64,69) 118.9344 estimate D2E/DX2 ! ! A120 A(65,64,69) 116.8763 estimate D2E/DX2 ! ! A121 A(64,65,66) 121.7753 estimate D2E/DX2 ! ! A122 A(64,65,74) 120.8513 estimate D2E/DX2 ! ! A123 A(66,65,74) 117.3563 estimate D2E/DX2 ! ! A124 A(65,66,67) 120.1788 estimate D2E/DX2 ! ! A125 A(65,66,73) 120.1155 estimate D2E/DX2 ! ! A126 A(67,66,73) 119.6968 estimate D2E/DX2 ! ! A127 A(66,67,68) 119.1556 estimate D2E/DX2 ! ! A128 A(66,67,72) 120.5402 estimate D2E/DX2 ! ! A129 A(68,67,72) 120.2847 estimate D2E/DX2 ! ! A130 A(67,68,69) 120.0062 estimate D2E/DX2 ! ! A131 A(67,68,71) 119.9875 estimate D2E/DX2 ! ! A132 A(69,68,71) 120.001 estimate D2E/DX2 ! ! A133 A(64,69,68) 121.9438 estimate D2E/DX2 ! ! A134 A(64,69,70) 120.1084 estimate D2E/DX2 ! ! A135 A(68,69,70) 117.9413 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 66.2119 estimate D2E/DX2 ! ! D2 D(6,1,2,53) -117.4087 estimate D2E/DX2 ! ! D3 D(29,1,2,3) -31.6802 estimate D2E/DX2 ! ! D4 D(29,1,2,53) 144.6992 estimate D2E/DX2 ! ! D5 D(64,1,2,3) -150.7163 estimate D2E/DX2 ! ! D6 D(64,1,2,53) 25.6631 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -61.9343 estimate D2E/DX2 ! ! D8 D(2,1,6,7) 152.3014 estimate D2E/DX2 ! ! D9 D(29,1,6,5) 38.4832 estimate D2E/DX2 ! ! D10 D(29,1,6,7) -107.2811 estimate D2E/DX2 ! ! D11 D(64,1,6,5) 161.0861 estimate D2E/DX2 ! ! D12 D(64,1,6,7) 15.3219 estimate D2E/DX2 ! ! D13 D(2,1,29,4) 49.452 estimate D2E/DX2 ! ! D14 D(2,1,29,30) -134.2725 estimate D2E/DX2 ! ! D15 D(6,1,29,4) -58.239 estimate D2E/DX2 ! ! D16 D(6,1,29,30) 118.0365 estimate D2E/DX2 ! ! D17 D(64,1,29,4) 169.2066 estimate D2E/DX2 ! ! D18 D(64,1,29,30) -14.5179 estimate D2E/DX2 ! ! D19 D(2,1,64,65) -111.5135 estimate D2E/DX2 ! ! D20 D(2,1,64,69) 63.6794 estimate D2E/DX2 ! ! D21 D(6,1,64,65) 23.0628 estimate D2E/DX2 ! ! D22 D(6,1,64,69) -161.7443 estimate D2E/DX2 ! ! D23 D(29,1,64,65) 137.8305 estimate D2E/DX2 ! ! D24 D(29,1,64,69) -46.9767 estimate D2E/DX2 ! ! D25 D(1,2,3,4) 0.0397 estimate D2E/DX2 ! ! D26 D(1,2,3,42) -169.1517 estimate D2E/DX2 ! ! D27 D(53,2,3,4) -176.092 estimate D2E/DX2 ! ! D28 D(53,2,3,42) 14.7167 estimate D2E/DX2 ! ! D29 D(1,2,53,54) -146.8873 estimate D2E/DX2 ! ! D30 D(1,2,53,58) 31.3458 estimate D2E/DX2 ! ! D31 D(3,2,53,54) 28.7288 estimate D2E/DX2 ! ! D32 D(3,2,53,58) -153.0381 estimate D2E/DX2 ! ! D33 D(2,3,4,5) -64.8611 estimate D2E/DX2 ! ! D34 D(2,3,4,29) 31.911 estimate D2E/DX2 ! ! D35 D(2,3,4,31) 163.8369 estimate D2E/DX2 ! ! D36 D(42,3,4,5) 104.6888 estimate D2E/DX2 ! ! D37 D(42,3,4,29) -158.5392 estimate D2E/DX2 ! ! D38 D(42,3,4,31) -26.6132 estimate D2E/DX2 ! ! D39 D(2,3,42,43) 29.5124 estimate D2E/DX2 ! ! D40 D(2,3,42,47) -152.0507 estimate D2E/DX2 ! ! D41 D(4,3,42,43) -137.919 estimate D2E/DX2 ! ! D42 D(4,3,42,47) 40.5178 estimate D2E/DX2 ! ! D43 D(3,4,5,6) 68.8756 estimate D2E/DX2 ! ! D44 D(3,4,5,18) -139.315 estimate D2E/DX2 ! ! D45 D(29,4,5,6) -31.6851 estimate D2E/DX2 ! ! D46 D(29,4,5,18) 120.1243 estimate D2E/DX2 ! ! D47 D(31,4,5,6) -158.6135 estimate D2E/DX2 ! ! D48 D(31,4,5,18) -6.8041 estimate D2E/DX2 ! ! D49 D(3,4,29,1) -49.7974 estimate D2E/DX2 ! ! D50 D(3,4,29,30) 134.0434 estimate D2E/DX2 ! ! D51 D(5,4,29,1) 54.5609 estimate D2E/DX2 ! ! D52 D(5,4,29,30) -121.5983 estimate D2E/DX2 ! ! D53 D(31,4,29,1) 179.0396 estimate D2E/DX2 ! ! D54 D(31,4,29,30) 2.8803 estimate D2E/DX2 ! ! D55 D(3,4,31,32) -98.5207 estimate D2E/DX2 ! ! D56 D(3,4,31,36) 78.155 estimate D2E/DX2 ! ! D57 D(5,4,31,32) 136.4205 estimate D2E/DX2 ! ! D58 D(5,4,31,36) -46.9038 estimate D2E/DX2 ! ! D59 D(29,4,31,32) 23.4494 estimate D2E/DX2 ! ! D60 D(29,4,31,36) -159.8748 estimate D2E/DX2 ! ! D61 D(4,5,6,1) -4.4418 estimate D2E/DX2 ! ! D62 D(4,5,6,7) 143.35 estimate D2E/DX2 ! ! D63 D(18,5,6,1) -156.9609 estimate D2E/DX2 ! ! D64 D(18,5,6,7) -9.1691 estimate D2E/DX2 ! ! D65 D(4,5,18,19) -40.2952 estimate D2E/DX2 ! ! D66 D(4,5,18,23) 136.7658 estimate D2E/DX2 ! ! D67 D(6,5,18,19) 108.1236 estimate D2E/DX2 ! ! D68 D(6,5,18,23) -74.8154 estimate D2E/DX2 ! ! D69 D(1,6,7,8) -145.8545 estimate D2E/DX2 ! ! D70 D(1,6,7,12) 33.6311 estimate D2E/DX2 ! ! D71 D(5,6,7,8) 72.5993 estimate D2E/DX2 ! ! D72 D(5,6,7,12) -107.915 estimate D2E/DX2 ! ! D73 D(6,7,8,9) -179.74 estimate D2E/DX2 ! ! D74 D(6,7,8,17) 4.53 estimate D2E/DX2 ! ! D75 D(12,7,8,9) 0.7559 estimate D2E/DX2 ! ! D76 D(12,7,8,17) -174.9741 estimate D2E/DX2 ! ! D77 D(6,7,12,11) -179.8783 estimate D2E/DX2 ! ! D78 D(6,7,12,13) 2.32 estimate D2E/DX2 ! ! D79 D(8,7,12,11) -0.3613 estimate D2E/DX2 ! ! D80 D(8,7,12,13) -178.163 estimate D2E/DX2 ! ! D81 D(7,8,9,10) -0.5451 estimate D2E/DX2 ! ! D82 D(7,8,9,16) -178.8794 estimate D2E/DX2 ! ! D83 D(17,8,9,10) 175.3483 estimate D2E/DX2 ! ! D84 D(17,8,9,16) -2.986 estimate D2E/DX2 ! ! D85 D(8,9,10,11) -0.0918 estimate D2E/DX2 ! ! D86 D(8,9,10,15) -179.3936 estimate D2E/DX2 ! ! D87 D(16,9,10,11) 178.2492 estimate D2E/DX2 ! ! D88 D(16,9,10,15) -1.0526 estimate D2E/DX2 ! ! D89 D(9,10,11,12) 0.4755 estimate D2E/DX2 ! ! D90 D(9,10,11,14) 179.9543 estimate D2E/DX2 ! ! D91 D(15,10,11,12) 179.7781 estimate D2E/DX2 ! ! D92 D(15,10,11,14) -0.7431 estimate D2E/DX2 ! ! D93 D(10,11,12,7) -0.2459 estimate D2E/DX2 ! ! D94 D(10,11,12,13) 177.6443 estimate D2E/DX2 ! ! D95 D(14,11,12,7) -179.7232 estimate D2E/DX2 ! ! D96 D(14,11,12,13) -1.8331 estimate D2E/DX2 ! ! D97 D(5,18,19,20) 178.8656 estimate D2E/DX2 ! ! D98 D(5,18,19,28) -3.67 estimate D2E/DX2 ! ! D99 D(23,18,19,20) 1.7308 estimate D2E/DX2 ! ! D100 D(23,18,19,28) 179.1953 estimate D2E/DX2 ! ! D101 D(5,18,23,22) -178.8001 estimate D2E/DX2 ! ! D102 D(5,18,23,24) -2.7977 estimate D2E/DX2 ! ! D103 D(19,18,23,22) -1.6072 estimate D2E/DX2 ! ! D104 D(19,18,23,24) 174.3952 estimate D2E/DX2 ! ! D105 D(18,19,20,21) -0.6815 estimate D2E/DX2 ! ! D106 D(18,19,20,27) 178.9368 estimate D2E/DX2 ! ! D107 D(28,19,20,21) -178.228 estimate D2E/DX2 ! ! D108 D(28,19,20,27) 1.3902 estimate D2E/DX2 ! ! D109 D(19,20,21,22) -0.5522 estimate D2E/DX2 ! ! D110 D(19,20,21,26) -179.679 estimate D2E/DX2 ! ! D111 D(27,20,21,22) 179.8289 estimate D2E/DX2 ! ! D112 D(27,20,21,26) 0.7021 estimate D2E/DX2 ! ! D113 D(20,21,22,23) 0.677 estimate D2E/DX2 ! ! D114 D(20,21,22,25) -177.8304 estimate D2E/DX2 ! ! D115 D(26,21,22,23) 179.8029 estimate D2E/DX2 ! ! D116 D(26,21,22,25) 1.2955 estimate D2E/DX2 ! ! D117 D(21,22,23,18) 0.4278 estimate D2E/DX2 ! ! D118 D(21,22,23,24) -175.6739 estimate D2E/DX2 ! ! D119 D(25,22,23,18) 178.9326 estimate D2E/DX2 ! ! D120 D(25,22,23,24) 2.8309 estimate D2E/DX2 ! ! D121 D(4,31,32,33) 179.4795 estimate D2E/DX2 ! ! D122 D(4,31,32,41) 0.2065 estimate D2E/DX2 ! ! D123 D(36,31,32,33) 2.6946 estimate D2E/DX2 ! ! D124 D(36,31,32,41) -176.5784 estimate D2E/DX2 ! ! D125 D(4,31,36,35) -179.8379 estimate D2E/DX2 ! ! D126 D(4,31,36,37) -0.3692 estimate D2E/DX2 ! ! D127 D(32,31,36,35) -2.9876 estimate D2E/DX2 ! ! D128 D(32,31,36,37) 176.481 estimate D2E/DX2 ! ! D129 D(31,32,33,34) -0.6988 estimate D2E/DX2 ! ! D130 D(31,32,33,40) 179.8351 estimate D2E/DX2 ! ! D131 D(41,32,33,34) 178.5976 estimate D2E/DX2 ! ! D132 D(41,32,33,40) -0.8685 estimate D2E/DX2 ! ! D133 D(32,33,34,35) -1.1219 estimate D2E/DX2 ! ! D134 D(32,33,34,39) -179.8104 estimate D2E/DX2 ! ! D135 D(40,33,34,35) 178.3464 estimate D2E/DX2 ! ! D136 D(40,33,34,39) -0.342 estimate D2E/DX2 ! ! D137 D(33,34,35,36) 0.8389 estimate D2E/DX2 ! ! D138 D(33,34,35,38) -178.494 estimate D2E/DX2 ! ! D139 D(39,34,35,36) 179.5282 estimate D2E/DX2 ! ! D140 D(39,34,35,38) 0.1952 estimate D2E/DX2 ! ! D141 D(34,35,36,31) 1.2765 estimate D2E/DX2 ! ! D142 D(34,35,36,37) -178.2025 estimate D2E/DX2 ! ! D143 D(38,35,36,31) -179.3921 estimate D2E/DX2 ! ! D144 D(38,35,36,37) 1.129 estimate D2E/DX2 ! ! D145 D(3,42,43,44) 178.6536 estimate D2E/DX2 ! ! D146 D(3,42,43,52) 2.5587 estimate D2E/DX2 ! ! D147 D(47,42,43,44) 0.1051 estimate D2E/DX2 ! ! D148 D(47,42,43,52) -175.9898 estimate D2E/DX2 ! ! D149 D(3,42,47,46) -178.8502 estimate D2E/DX2 ! ! D150 D(3,42,47,48) 5.9158 estimate D2E/DX2 ! ! D151 D(43,42,47,46) -0.3353 estimate D2E/DX2 ! ! D152 D(43,42,47,48) -175.5693 estimate D2E/DX2 ! ! D153 D(42,43,44,45) 0.1557 estimate D2E/DX2 ! ! D154 D(42,43,44,51) -178.7915 estimate D2E/DX2 ! ! D155 D(52,43,44,45) 176.4435 estimate D2E/DX2 ! ! D156 D(52,43,44,51) -2.5037 estimate D2E/DX2 ! ! D157 D(43,44,45,46) -0.195 estimate D2E/DX2 ! ! D158 D(43,44,45,50) 179.665 estimate D2E/DX2 ! ! D159 D(51,44,45,46) 178.7578 estimate D2E/DX2 ! ! D160 D(51,44,45,50) -1.3822 estimate D2E/DX2 ! ! D161 D(44,45,46,47) -0.0263 estimate D2E/DX2 ! ! D162 D(44,45,46,49) 178.6756 estimate D2E/DX2 ! ! D163 D(50,45,46,47) -179.8863 estimate D2E/DX2 ! ! D164 D(50,45,46,49) -1.1844 estimate D2E/DX2 ! ! D165 D(45,46,47,42) 0.3045 estimate D2E/DX2 ! ! D166 D(45,46,47,48) 175.794 estimate D2E/DX2 ! ! D167 D(49,46,47,42) -178.389 estimate D2E/DX2 ! ! D168 D(49,46,47,48) -2.8995 estimate D2E/DX2 ! ! D169 D(2,53,54,55) 177.976 estimate D2E/DX2 ! ! D170 D(2,53,54,63) 2.1253 estimate D2E/DX2 ! ! D171 D(58,53,54,55) -0.3512 estimate D2E/DX2 ! ! D172 D(58,53,54,63) -176.2019 estimate D2E/DX2 ! ! D173 D(2,53,58,57) -178.506 estimate D2E/DX2 ! ! D174 D(2,53,58,59) 5.6516 estimate D2E/DX2 ! ! D175 D(54,53,58,57) -0.1724 estimate D2E/DX2 ! ! D176 D(54,53,58,59) -176.0147 estimate D2E/DX2 ! ! D177 D(53,54,55,56) 0.5239 estimate D2E/DX2 ! ! D178 D(53,54,55,62) -178.3566 estimate D2E/DX2 ! ! D179 D(63,54,55,56) 176.5711 estimate D2E/DX2 ! ! D180 D(63,54,55,62) -2.3093 estimate D2E/DX2 ! ! D181 D(54,55,56,57) -0.1591 estimate D2E/DX2 ! ! D182 D(54,55,56,61) 179.9728 estimate D2E/DX2 ! ! D183 D(62,55,56,57) 178.727 estimate D2E/DX2 ! ! D184 D(62,55,56,61) -1.141 estimate D2E/DX2 ! ! D185 D(55,56,57,58) -0.3477 estimate D2E/DX2 ! ! D186 D(55,56,57,60) 178.7065 estimate D2E/DX2 ! ! D187 D(61,56,57,58) 179.5204 estimate D2E/DX2 ! ! D188 D(61,56,57,60) -1.4254 estimate D2E/DX2 ! ! D189 D(56,57,58,53) 0.5254 estimate D2E/DX2 ! ! D190 D(56,57,58,59) 176.5396 estimate D2E/DX2 ! ! D191 D(60,57,58,53) -178.5251 estimate D2E/DX2 ! ! D192 D(60,57,58,59) -2.5108 estimate D2E/DX2 ! ! D193 D(1,64,65,66) 178.0034 estimate D2E/DX2 ! ! D194 D(1,64,65,74) -0.4541 estimate D2E/DX2 ! ! D195 D(69,64,65,66) 2.7197 estimate D2E/DX2 ! ! D196 D(69,64,65,74) -175.7378 estimate D2E/DX2 ! ! D197 D(1,64,69,68) -178.2191 estimate D2E/DX2 ! ! D198 D(1,64,69,70) 0.8322 estimate D2E/DX2 ! ! D199 D(65,64,69,68) -2.685 estimate D2E/DX2 ! ! D200 D(65,64,69,70) 176.3664 estimate D2E/DX2 ! ! D201 D(64,65,66,67) -0.9559 estimate D2E/DX2 ! ! D202 D(64,65,66,73) -179.8683 estimate D2E/DX2 ! ! D203 D(74,65,66,67) 177.5532 estimate D2E/DX2 ! ! D204 D(74,65,66,73) -1.3593 estimate D2E/DX2 ! ! D205 D(65,66,67,68) -0.9624 estimate D2E/DX2 ! ! D206 D(65,66,67,72) -179.3618 estimate D2E/DX2 ! ! D207 D(73,66,67,68) 177.9546 estimate D2E/DX2 ! ! D208 D(73,66,67,72) -0.4448 estimate D2E/DX2 ! ! D209 D(66,67,68,69) 0.9993 estimate D2E/DX2 ! ! D210 D(66,67,68,71) -178.1657 estimate D2E/DX2 ! ! D211 D(72,67,68,69) 179.4029 estimate D2E/DX2 ! ! D212 D(72,67,68,71) 0.2378 estimate D2E/DX2 ! ! D213 D(67,68,69,64) 0.879 estimate D2E/DX2 ! ! D214 D(67,68,69,70) -178.192 estimate D2E/DX2 ! ! D215 D(71,68,69,64) -179.956 estimate D2E/DX2 ! ! D216 D(71,68,69,70) 0.9729 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= 442 maximum allowed number of steps= 444. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C43H30O Framework group C1[X(C43H30O)] Deg. of freedom 216 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 -1.190314 0.296810 0.436428 2 6 0 -1.034545 -1.129369 -0.110468 3 6 0 0.262575 -1.496994 0.018235 4 6 0 1.008639 -0.316324 0.659837 5 6 0 0.903299 0.801641 -0.412449 6 6 0 -0.399006 1.210322 -0.493905 7 6 0 -0.679116 2.516460 -0.709435 8 6 0 -0.487589 3.119342 -1.898094 9 6 0 -0.766687 4.418150 -2.091666 10 6 0 -1.262338 5.156604 -1.089051 11 6 0 -1.474352 4.578004 0.101141 12 6 0 -1.182974 3.280166 0.281018 13 1 0 -1.341106 2.869892 1.292026 14 1 0 -1.881553 5.174447 0.936254 15 1 0 -1.503610 6.222770 -1.243556 16 1 0 -0.614606 4.875576 -3.085316 17 1 0 -0.158177 2.545572 -2.775864 18 6 0 1.920096 1.633243 -0.722023 19 6 0 2.733454 2.151955 0.218125 20 6 0 3.753603 2.959659 -0.111092 21 6 0 3.990853 3.256081 -1.396702 22 6 0 3.207308 2.729698 -2.348485 23 6 0 2.188527 1.925338 -2.008156 24 1 0 1.611191 1.453198 -2.820505 25 1 0 3.416179 2.938711 -3.411470 26 1 0 4.832434 3.915735 -1.669009 27 1 0 4.395854 3.386704 0.678098 28 1 0 2.557899 1.959868 1.290207 29 6 0 -0.112698 0.241829 1.519305 30 8 0 -0.146512 0.606868 2.670084 31 6 0 2.377088 -0.557441 1.262055 32 6 0 2.561547 -0.746290 2.582631 33 6 0 3.780406 -0.969084 3.099182 34 6 0 4.853299 -1.022673 2.297477 35 6 0 4.689806 -0.873941 0.975447 36 6 0 3.464975 -0.657367 0.471128 37 1 0 3.362529 -0.569659 -0.624069 38 1 0 5.562032 -0.940882 0.302314 39 1 0 5.857092 -1.208836 2.718303 40 1 0 3.902323 -1.117883 4.186435 41 1 0 1.709360 -0.734711 3.278714 42 6 0 0.862855 -2.585103 -0.519036 43 6 0 0.432446 -3.115423 -1.684260 44 6 0 1.022525 -4.177099 -2.255929 45 6 0 2.079050 -4.755604 -1.669584 46 6 0 2.532569 -4.254436 -0.513404 47 6 0 1.930307 -3.189399 0.038613 48 1 0 2.314207 -2.882136 1.020199 49 1 0 3.388814 -4.734611 -0.007905 50 1 0 2.566097 -5.631639 -2.130043 51 1 0 0.650612 -4.567174 -3.220098 52 1 0 -0.392236 -2.655065 -2.253780 53 6 0 -2.076715 -1.868182 -0.555924 54 6 0 -2.115368 -3.209963 -0.418983 55 6 0 -3.166439 -3.940790 -0.824616 56 6 0 -4.221283 -3.345398 -1.396913 57 6 0 -4.209170 -2.014977 -1.552973 58 6 0 -3.154206 -1.299866 -1.132141 59 1 0 -3.178741 -0.221050 -1.341540 60 1 0 -5.061593 -1.511958 -2.042184 61 1 0 -5.087533 -3.941091 -1.732545 62 1 0 -3.173602 -5.033418 -0.671409 63 1 0 -1.308660 -3.757634 0.095959 64 6 0 -2.572955 0.578252 1.006125 65 6 0 -3.461135 1.422687 0.446784 66 6 0 -4.684841 1.607699 0.966718 67 6 0 -5.061545 0.930874 2.060466 68 6 0 -4.208903 0.056059 2.613245 69 6 0 -2.988781 -0.118028 2.083200 70 1 0 -2.325919 -0.868362 2.546898 71 1 0 -4.515895 -0.530765 3.495982 72 1 0 -6.070234 1.070597 2.486961 73 1 0 -5.391643 2.304720 0.484703 74 1 0 -3.215015 1.971410 -0.475680 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1024495 0.0911927 0.0637628 Standard basis: 6-31G(d) (6D, 7F) There are 720 symmetry adapted cartesian basis functions of A symmetry. There are 720 symmetry adapted basis functions of A symmetry. 720 basis functions, 1352 primitive gaussians, 720 cartesian basis functions 148 alpha electrons 148 beta electrons nuclear repulsion energy 5288.9531101089 Hartrees. NAtoms= 74 NActive= 74 NUniq= 74 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T 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= 720 RedAO= T EigKep= 2.55D-04 NBF= 720 NBsUse= 720 1.00D-06 EigRej= -1.00D+00 NBFU= 720 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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= 2001 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1731.60578015 A.U. after 16 cycles NFock= 16 Conv=0.83D-08 -V/T= 2.0058 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15411 -10.28236 -10.21878 -10.21355 -10.19802 Alpha occ. eigenvalues -- -10.19730 -10.19122 -10.18779 -10.18522 -10.18180 Alpha occ. eigenvalues -- -10.17706 -10.17696 -10.17635 -10.17607 -10.17555 Alpha occ. eigenvalues -- -10.17551 -10.17526 -10.17525 -10.17489 -10.17488 Alpha occ. eigenvalues -- -10.17481 -10.17452 -10.17432 -10.17411 -10.17407 Alpha occ. eigenvalues -- -10.17349 -10.17348 -10.17338 -10.17334 -10.17309 Alpha occ. eigenvalues -- -10.17281 -10.17237 -10.17231 -10.17214 -10.17199 Alpha occ. eigenvalues -- -10.17177 -10.17163 -10.17119 -10.17104 -10.17097 Alpha occ. eigenvalues -- -10.17088 -10.17037 -10.17023 -10.17005 -1.05610 Alpha occ. eigenvalues -- -0.93449 -0.89530 -0.88685 -0.87994 -0.87901 Alpha occ. eigenvalues -- -0.87494 -0.87121 -0.82477 -0.80505 -0.78724 Alpha occ. eigenvalues -- -0.77814 -0.76411 -0.76131 -0.75510 -0.75288 Alpha occ. eigenvalues -- -0.75135 -0.74996 -0.74890 -0.74650 -0.71789 Alpha occ. eigenvalues -- -0.70384 -0.68137 -0.64605 -0.62696 -0.62426 Alpha occ. eigenvalues -- -0.61674 -0.60995 -0.60697 -0.60412 -0.60296 Alpha occ. eigenvalues -- -0.59851 -0.59678 -0.58685 -0.58343 -0.55836 Alpha occ. eigenvalues -- -0.54776 -0.54507 -0.53848 -0.53266 -0.51529 Alpha occ. eigenvalues -- -0.50185 -0.49424 -0.48899 -0.48706 -0.47697 Alpha occ. eigenvalues -- -0.46644 -0.46346 -0.46242 -0.46190 -0.45863 Alpha occ. eigenvalues -- -0.45707 -0.44379 -0.44087 -0.43892 -0.43601 Alpha occ. eigenvalues -- -0.43270 -0.43129 -0.43003 -0.42662 -0.42164 Alpha occ. eigenvalues -- -0.41914 -0.41776 -0.41631 -0.41241 -0.41022 Alpha occ. eigenvalues -- -0.40886 -0.40616 -0.39904 -0.39511 -0.38958 Alpha occ. eigenvalues -- -0.38040 -0.37894 -0.37363 -0.37141 -0.36699 Alpha occ. eigenvalues -- -0.36449 -0.35166 -0.34683 -0.34591 -0.34067 Alpha occ. eigenvalues -- -0.33820 -0.33687 -0.33568 -0.33294 -0.33176 Alpha occ. eigenvalues -- -0.33100 -0.32732 -0.32583 -0.30354 -0.28464 Alpha occ. eigenvalues -- -0.27217 -0.26885 -0.26102 -0.26092 -0.25796 Alpha occ. eigenvalues -- -0.25246 -0.24824 -0.24479 -0.24087 -0.24013 Alpha occ. eigenvalues -- -0.23156 -0.21896 -0.19447 Alpha virt. eigenvalues -- -0.04896 -0.03144 -0.00669 -0.00190 0.00194 Alpha virt. eigenvalues -- 0.00511 0.00964 0.01169 0.01773 0.02289 Alpha virt. eigenvalues -- 0.02794 0.02908 0.03600 0.04251 0.07670 Alpha virt. eigenvalues -- 0.08253 0.08635 0.09152 0.09299 0.09667 Alpha virt. eigenvalues -- 0.10022 0.12562 0.13228 0.13692 0.14155 Alpha virt. eigenvalues -- 0.14241 0.14730 0.14970 0.15253 0.15583 Alpha virt. eigenvalues -- 0.16105 0.16305 0.16838 0.17178 0.17639 Alpha virt. eigenvalues -- 0.18131 0.18205 0.18714 0.18878 0.19191 Alpha virt. eigenvalues -- 0.19228 0.19501 0.19690 0.19790 0.19942 Alpha virt. eigenvalues -- 0.20130 0.20324 0.20762 0.21176 0.21896 Alpha virt. eigenvalues -- 0.22802 0.23000 0.24508 0.25214 0.25373 Alpha virt. eigenvalues -- 0.26568 0.28613 0.29171 0.29556 0.30928 Alpha virt. eigenvalues -- 0.31157 0.31553 0.31781 0.32420 0.32669 Alpha virt. eigenvalues -- 0.32967 0.33197 0.33380 0.33520 0.33574 Alpha virt. eigenvalues -- 0.33812 0.34267 0.34533 0.34952 0.35266 Alpha virt. eigenvalues -- 0.35911 0.36937 0.37694 0.37973 0.38280 Alpha virt. eigenvalues -- 0.38542 0.39627 0.40409 0.40563 0.41777 Alpha virt. eigenvalues -- 0.43196 0.43421 0.43925 0.46142 0.46848 Alpha virt. eigenvalues -- 0.47015 0.47989 0.48652 0.48989 0.49731 Alpha virt. eigenvalues -- 0.50313 0.51256 0.51604 0.52650 0.52882 Alpha virt. eigenvalues -- 0.53246 0.53922 0.54161 0.54396 0.54658 Alpha virt. eigenvalues -- 0.54827 0.54942 0.55392 0.55855 0.56466 Alpha virt. eigenvalues -- 0.56708 0.56929 0.57384 0.57534 0.57650 Alpha virt. eigenvalues -- 0.58178 0.58680 0.58790 0.59504 0.59561 Alpha virt. eigenvalues -- 0.59883 0.59999 0.60282 0.60577 0.60726 Alpha virt. eigenvalues -- 0.61147 0.61386 0.61419 0.61707 0.61934 Alpha virt. eigenvalues -- 0.62050 0.62103 0.62202 0.62345 0.62547 Alpha virt. eigenvalues -- 0.62631 0.62870 0.62949 0.63016 0.63035 Alpha virt. eigenvalues -- 0.63288 0.63475 0.63628 0.63907 0.64209 Alpha virt. eigenvalues -- 0.64600 0.64648 0.64814 0.65618 0.65845 Alpha virt. eigenvalues -- 0.65922 0.66214 0.66691 0.66785 0.67222 Alpha virt. eigenvalues -- 0.68242 0.68530 0.68640 0.69436 0.69775 Alpha virt. eigenvalues -- 0.70111 0.70339 0.70736 0.70917 0.71256 Alpha virt. eigenvalues -- 0.71712 0.72327 0.72851 0.73299 0.73825 Alpha virt. eigenvalues -- 0.75350 0.76729 0.77725 0.78110 0.79041 Alpha virt. eigenvalues -- 0.79867 0.80177 0.81043 0.81249 0.81690 Alpha virt. eigenvalues -- 0.82463 0.82655 0.82698 0.82949 0.83042 Alpha virt. eigenvalues -- 0.83217 0.83409 0.83613 0.83735 0.84132 Alpha virt. eigenvalues -- 0.84191 0.84325 0.84782 0.84882 0.85694 Alpha virt. eigenvalues -- 0.85902 0.86151 0.86507 0.87000 0.87099 Alpha virt. eigenvalues -- 0.87297 0.87930 0.88606 0.89067 0.89436 Alpha virt. eigenvalues -- 0.89558 0.90171 0.90300 0.90614 0.90898 Alpha virt. eigenvalues -- 0.91290 0.91789 0.92474 0.92907 0.93767 Alpha virt. eigenvalues -- 0.94517 0.95001 0.95396 0.96154 0.97773 Alpha virt. eigenvalues -- 0.97918 0.98227 0.98509 0.99129 0.99409 Alpha virt. eigenvalues -- 0.99811 1.00082 1.01156 1.01248 1.01992 Alpha virt. eigenvalues -- 1.02430 1.02667 1.03314 1.04471 1.04672 Alpha virt. eigenvalues -- 1.05308 1.06439 1.06751 1.07523 1.08190 Alpha virt. eigenvalues -- 1.08441 1.08900 1.09357 1.10332 1.10629 Alpha virt. eigenvalues -- 1.11613 1.12498 1.13239 1.14172 1.14480 Alpha virt. eigenvalues -- 1.15141 1.15664 1.16267 1.16845 1.18245 Alpha virt. eigenvalues -- 1.18480 1.19124 1.19243 1.19560 1.20453 Alpha virt. eigenvalues -- 1.20580 1.20845 1.21919 1.22192 1.22856 Alpha virt. eigenvalues -- 1.23026 1.24049 1.24904 1.25390 1.26357 Alpha virt. eigenvalues -- 1.27040 1.27456 1.28091 1.28648 1.29622 Alpha virt. eigenvalues -- 1.29922 1.30511 1.31494 1.32902 1.34118 Alpha virt. eigenvalues -- 1.35314 1.36232 1.36821 1.37497 1.38825 Alpha virt. eigenvalues -- 1.39274 1.40665 1.41172 1.41849 1.42582 Alpha virt. eigenvalues -- 1.42788 1.42907 1.43454 1.43984 1.44780 Alpha virt. eigenvalues -- 1.45156 1.45381 1.45989 1.46997 1.47620 Alpha virt. eigenvalues -- 1.48477 1.49236 1.49350 1.50141 1.50231 Alpha virt. eigenvalues -- 1.50540 1.51144 1.51353 1.51827 1.51899 Alpha virt. eigenvalues -- 1.52463 1.52684 1.52942 1.53182 1.53453 Alpha virt. eigenvalues -- 1.53648 1.54103 1.54445 1.54689 1.54932 Alpha virt. eigenvalues -- 1.55578 1.56307 1.56467 1.56898 1.57117 Alpha virt. eigenvalues -- 1.57856 1.59016 1.59919 1.61369 1.62260 Alpha virt. eigenvalues -- 1.64171 1.66078 1.68001 1.68405 1.69729 Alpha virt. eigenvalues -- 1.71993 1.73506 1.76057 1.77547 1.79355 Alpha virt. eigenvalues -- 1.80593 1.81438 1.81835 1.82898 1.83699 Alpha virt. eigenvalues -- 1.84943 1.85205 1.86132 1.87024 1.88025 Alpha virt. eigenvalues -- 1.88588 1.88706 1.89082 1.89150 1.89914 Alpha virt. eigenvalues -- 1.90543 1.91413 1.92043 1.92141 1.92477 Alpha virt. eigenvalues -- 1.92839 1.93500 1.93852 1.94300 1.94728 Alpha virt. eigenvalues -- 1.95698 1.96623 1.96997 1.97369 1.98557 Alpha virt. eigenvalues -- 1.99211 1.99705 1.99852 2.00485 2.01261 Alpha virt. eigenvalues -- 2.01387 2.02210 2.02360 2.03136 2.03344 Alpha virt. eigenvalues -- 2.03936 2.06201 2.06997 2.07536 2.10200 Alpha virt. eigenvalues -- 2.10452 2.11524 2.12433 2.13045 2.13727 Alpha virt. eigenvalues -- 2.14188 2.14417 2.15959 2.16811 2.17215 Alpha virt. eigenvalues -- 2.17849 2.18421 2.19342 2.19816 2.20254 Alpha virt. eigenvalues -- 2.20534 2.20738 2.20950 2.21233 2.21996 Alpha virt. eigenvalues -- 2.22674 2.23531 2.23867 2.24437 2.24711 Alpha virt. eigenvalues -- 2.24793 2.25188 2.25614 2.26300 2.26745 Alpha virt. eigenvalues -- 2.26827 2.27208 2.27971 2.28668 2.29047 Alpha virt. eigenvalues -- 2.29405 2.29695 2.30334 2.31853 2.32663 Alpha virt. eigenvalues -- 2.33388 2.34366 2.34984 2.35850 2.36231 Alpha virt. eigenvalues -- 2.36386 2.36678 2.37177 2.37354 2.37857 Alpha virt. eigenvalues -- 2.38139 2.38474 2.38738 2.39407 2.39817 Alpha virt. eigenvalues -- 2.40362 2.42739 2.43397 2.44534 2.45076 Alpha virt. eigenvalues -- 2.45959 2.46085 2.48869 2.49867 2.51131 Alpha virt. eigenvalues -- 2.52232 2.55430 2.56743 2.58538 2.60039 Alpha virt. eigenvalues -- 2.60916 2.62000 2.62420 2.62721 2.63399 Alpha virt. eigenvalues -- 2.63793 2.64358 2.64743 2.65187 2.66409 Alpha virt. eigenvalues -- 2.66904 2.68438 2.69775 2.70806 2.73941 Alpha virt. eigenvalues -- 2.74130 2.74859 2.75654 2.76334 2.76698 Alpha virt. eigenvalues -- 2.77140 2.77509 2.78241 2.78693 2.79771 Alpha virt. eigenvalues -- 2.80316 2.81260 2.81796 2.81963 2.83071 Alpha virt. eigenvalues -- 2.83239 2.84013 2.84339 2.84972 2.85677 Alpha virt. eigenvalues -- 2.86062 2.86177 2.86371 2.86789 2.87251 Alpha virt. eigenvalues -- 2.87559 2.87858 2.88650 2.89266 2.89985 Alpha virt. eigenvalues -- 2.91141 2.93678 2.94162 2.96309 2.99305 Alpha virt. eigenvalues -- 3.00211 3.01098 3.01798 3.03240 3.03548 Alpha virt. eigenvalues -- 3.05631 3.11162 3.12031 3.15346 3.18152 Alpha virt. eigenvalues -- 3.21155 3.23774 3.25112 3.26479 3.36393 Alpha virt. eigenvalues -- 3.44076 3.48468 3.57834 3.57978 3.59064 Alpha virt. eigenvalues -- 3.59978 3.61659 3.63522 4.12072 4.13105 Alpha virt. eigenvalues -- 4.13473 4.13592 4.13727 4.14075 4.14215 Alpha virt. eigenvalues -- 4.14409 4.14666 4.16076 4.17168 4.19168 Alpha virt. eigenvalues -- 4.20478 4.22327 4.23955 4.27290 4.29083 Alpha virt. eigenvalues -- 4.31378 4.32764 4.34925 4.35622 4.36986 Alpha virt. eigenvalues -- 4.38517 4.39350 4.39995 4.42334 4.43636 Alpha virt. eigenvalues -- 4.44690 4.47921 4.50165 4.52464 4.55548 Alpha virt. eigenvalues -- 4.57675 4.62689 4.67232 4.73658 4.77324 Alpha virt. eigenvalues -- 4.79333 4.80299 4.84217 4.91033 4.96120 Alpha virt. eigenvalues -- 4.98669 5.20978 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.230930 2 C 0.049243 3 C 0.050723 4 C -0.158651 5 C -0.016070 6 C 0.014073 7 C 0.177873 8 C -0.169590 9 C -0.130448 10 C -0.122515 11 C -0.127307 12 C -0.208942 13 H 0.157119 14 H 0.126264 15 H 0.119007 16 H 0.120323 17 H 0.115551 18 C 0.143628 19 C -0.173701 20 C -0.128081 21 C -0.121287 22 C -0.125536 23 C -0.181871 24 H 0.130086 25 H 0.120907 26 H 0.120733 27 H 0.126506 28 H 0.150993 29 C 0.471033 30 O -0.474476 31 C 0.076474 32 C -0.176937 33 C -0.131735 34 C -0.121921 35 C -0.127694 36 C -0.150742 37 H 0.139260 38 H 0.125532 39 H 0.121874 40 H 0.126045 41 H 0.153630 42 C 0.143851 43 C -0.186995 44 C -0.129966 45 C -0.119965 46 C -0.138084 47 C -0.192285 48 H 0.151689 49 H 0.124626 50 H 0.120271 51 H 0.123390 52 H 0.143085 53 C 0.144937 54 C -0.187360 55 C -0.129634 56 C -0.120981 57 C -0.133585 58 C -0.181868 59 H 0.131713 60 H 0.123046 61 H 0.120673 62 H 0.122969 63 H 0.143359 64 C 0.172078 65 C -0.198262 66 C -0.131209 67 C -0.120215 68 C -0.133458 69 C -0.155944 70 H 0.128952 71 H 0.123655 72 H 0.119708 73 H 0.121214 74 H 0.142151 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.230930 2 C 0.049243 3 C 0.050723 4 C -0.158651 5 C -0.016070 6 C 0.014073 7 C 0.177873 8 C -0.054039 9 C -0.010126 10 C -0.003508 11 C -0.001042 12 C -0.051823 18 C 0.143628 19 C -0.022709 20 C -0.001575 21 C -0.000555 22 C -0.004629 23 C -0.051785 29 C 0.471033 30 O -0.474476 31 C 0.076474 32 C -0.023307 33 C -0.005690 34 C -0.000046 35 C -0.002162 36 C -0.011482 42 C 0.143851 43 C -0.043910 44 C -0.006576 45 C 0.000306 46 C -0.013458 47 C -0.040597 53 C 0.144937 54 C -0.044001 55 C -0.006665 56 C -0.000308 57 C -0.010540 58 C -0.050155 64 C 0.172078 65 C -0.056110 66 C -0.009995 67 C -0.000507 68 C -0.009803 69 C -0.026992 Electronic spatial extent (au): = 18396.4732 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5508 Y= -0.6718 Z= -1.9005 Tot= 2.0896 Quadrupole moment (field-independent basis, Debye-Ang): XX= -231.3500 YY= -237.7714 ZZ= -243.3622 XY= -1.5049 XZ= 2.1198 YZ= -4.1120 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.1445 YY= -0.2769 ZZ= -5.8676 XY= -1.5049 XZ= 2.1198 YZ= -4.1120 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.0607 YYY= -2.4352 ZZZ= -9.6575 XYY= -2.8235 XXY= 1.6133 XXZ= 18.3838 XZZ= 12.0822 YZZ= -5.4700 YYZ= -22.8789 XYZ= -10.3324 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11052.0484 YYYY= -9652.0917 ZZZZ= -3578.4410 XXXY= 4.7049 XXXZ= 56.9272 YYYX= -60.5104 YYYZ= 68.1295 ZZZX= -2.5174 ZZZY= -99.0494 XXYY= -3431.2013 XXZZ= -2419.4889 YYZZ= -2199.0804 XXYZ= -3.8437 YYXZ= -19.0943 ZZXY= 20.9301 N-N= 5.288953110109D+03 E-N=-1.459610348990D+04 KE= 1.721573100185D+03 Calling FoFJK, ICntrl= 2127 FMM=T 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 -0.026066668 0.012547290 0.007633485 2 6 0.071232982 0.005469219 -0.052156075 3 6 -0.024697317 0.012684230 -0.084481961 4 6 0.014948648 -0.012270245 0.015391155 5 6 -0.057609821 0.066010582 0.022058034 6 6 0.029738051 0.057555659 0.067705784 7 6 -0.027550775 -0.028228371 -0.029085161 8 6 0.002669722 -0.053441487 0.049790085 9 6 -0.003088522 -0.067352317 -0.005589212 10 6 -0.015956203 -0.033905044 -0.062718547 11 6 -0.009776330 0.038685949 -0.053325982 12 6 0.004244673 0.073396742 -0.015924462 13 1 0.000092234 -0.010899915 0.003475717 14 1 0.002358067 -0.004297011 0.009028759 15 1 0.002167162 0.004183424 0.008624609 16 1 0.001442660 0.010071043 0.001825499 17 1 -0.001148580 0.009118560 -0.006009308 18 6 0.032779845 -0.028104120 -0.000696595 19 6 0.013648420 0.066835965 -0.026930266 20 6 0.047098045 0.028501197 -0.038890133 21 6 0.050508129 -0.044486738 -0.027562173 22 6 -0.000870223 -0.067486363 0.011700354 23 6 -0.039715227 -0.042156042 0.040968519 24 1 0.006218711 0.007384057 -0.005637135 25 1 -0.000913552 0.009310338 -0.001852125 26 1 -0.006668487 0.005516981 0.003798136 27 1 -0.007728822 -0.002765510 0.005530798 28 1 -0.003050354 -0.010875786 0.003672920 29 6 0.005539781 0.019338237 -0.008837606 30 8 -0.000086192 -0.006819146 0.003073200 31 6 -0.051851174 -0.013743117 -0.004675610 32 6 -0.046990967 0.055354564 -0.025579804 33 6 0.024333451 0.062207010 -0.013683685 34 6 0.069772616 0.017382490 0.007373148 35 6 0.041367885 -0.047828175 0.024869363 36 6 -0.017634661 -0.067671399 0.018436073 37 1 0.002451398 0.010077427 -0.003873892 38 1 -0.007358315 0.006026492 -0.003334913 39 1 -0.009457567 -0.002401745 -0.001605962 40 1 -0.004664218 -0.008978938 0.001685233 41 1 0.003737006 -0.009711281 0.001188693 42 6 0.015728839 -0.004810663 0.033779262 43 6 -0.057698869 -0.049766701 -0.005242337 44 6 -0.038629214 -0.040069363 0.036606830 45 6 0.026159626 -0.011032807 0.068517832 46 6 0.055320493 0.027403662 0.023637062 47 6 0.049084722 0.054557412 -0.028174017 48 1 -0.008957347 -0.007415760 0.003412249 49 1 -0.008222338 -0.003920415 -0.005270752 50 1 -0.002847059 0.001319954 -0.008498490 51 1 0.004060303 0.006099624 -0.007563180 52 1 0.010475286 0.007431792 -0.000740659 53 6 -0.030738457 0.001430631 0.017754282 54 6 0.045425744 0.046187416 0.038633886 55 6 0.005899049 0.033271720 0.057311108 56 6 -0.063791105 0.003851212 0.037079427 57 6 -0.056540106 -0.028832930 -0.022231158 58 6 -0.016118003 -0.046235246 -0.057199704 59 1 0.003629599 0.006729915 0.008694687 60 1 0.009165770 0.004320324 0.001885243 61 1 0.008007899 -0.000632845 -0.005065287 62 1 0.001816341 -0.004657777 -0.008367821 63 1 -0.007364691 -0.006514050 -0.007737861 64 6 0.039405237 -0.032422492 0.015268346 65 6 0.001583081 -0.069617357 -0.013143639 66 6 -0.048221137 -0.033586962 -0.033907863 67 6 -0.056799428 0.035486238 -0.025373409 68 6 -0.007656756 0.065762606 0.011766087 69 6 0.050296212 0.038157347 0.037132735 70 1 -0.005251757 -0.006313948 -0.006362414 71 1 0.002076253 -0.009624446 -0.001381189 72 1 0.008061755 -0.004833791 0.002858209 73 1 0.007631340 0.003632398 0.004798798 74 1 0.001543207 0.010410591 0.001744780 ------------------------------------------------------------------- Cartesian Forces: Max 0.084481961 RMS 0.030270068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.124482374 RMS 0.022149019 Search for a local minimum. Step number 1 out of a maximum of 442 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00459 0.00479 0.00575 0.01202 0.01405 Eigenvalues --- 0.01551 0.01793 0.01831 0.01867 0.02079 Eigenvalues --- 0.02550 0.02699 0.02709 0.02712 0.02747 Eigenvalues --- 0.02756 0.02756 0.02763 0.02777 0.02784 Eigenvalues --- 0.02790 0.02791 0.02792 0.02795 0.02802 Eigenvalues --- 0.02807 0.02808 0.02811 0.02814 0.02815 Eigenvalues --- 0.02822 0.02822 0.02823 0.02825 0.02825 Eigenvalues --- 0.02830 0.02838 0.02843 0.02843 0.02845 Eigenvalues --- 0.02845 0.02846 0.02850 0.02863 0.02864 Eigenvalues --- 0.02864 0.02864 0.02864 0.02865 0.02866 Eigenvalues --- 0.02866 0.02867 0.02867 0.02871 0.02871 Eigenvalues --- 0.02871 0.02871 0.02872 0.02872 0.02876 Eigenvalues --- 0.02876 0.02878 0.02878 0.02879 0.02880 Eigenvalues --- 0.02887 0.02890 0.03941 0.04247 0.05668 Eigenvalues --- 0.06397 0.08482 0.10195 0.14731 0.15398 Eigenvalues --- 0.15956 0.15963 0.15963 0.15967 0.15969 Eigenvalues --- 0.15971 0.15987 0.15990 0.15993 0.15994 Eigenvalues --- 0.15995 0.15995 0.15996 0.15997 0.15997 Eigenvalues --- 0.15998 0.15998 0.15998 0.15998 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17834 0.19905 0.21329 0.21993 0.21995 Eigenvalues --- 0.21999 0.21999 0.21999 0.22000 0.22000 Eigenvalues --- 0.22000 0.22001 0.22002 0.22003 0.22003 Eigenvalues --- 0.23437 0.23450 0.23459 0.23461 0.23464 Eigenvalues --- 0.23467 0.24024 0.24806 0.24885 0.24911 Eigenvalues --- 0.24957 0.24967 0.24988 0.24990 0.24999 Eigenvalues --- 0.25663 0.26071 0.26537 0.27389 0.28362 Eigenvalues --- 0.29057 0.30207 0.30911 0.33181 0.33200 Eigenvalues --- 0.33217 0.33222 0.33228 0.33235 0.33236 Eigenvalues --- 0.33241 0.33245 0.33266 0.33289 0.33292 Eigenvalues --- 0.33296 0.33300 0.33301 0.33306 0.33313 Eigenvalues --- 0.33315 0.33321 0.33329 0.33349 0.33364 Eigenvalues --- 0.33375 0.33388 0.33409 0.33551 0.33638 Eigenvalues --- 0.33768 0.33773 0.33920 0.44996 0.49635 Eigenvalues --- 0.49682 0.49758 0.49771 0.49805 0.49805 Eigenvalues --- 0.49908 0.50139 0.50157 0.50162 0.50184 Eigenvalues --- 0.50228 0.50231 0.54205 0.54365 0.54405 Eigenvalues --- 0.55118 0.55534 0.55631 0.55738 0.55767 Eigenvalues --- 0.55792 0.55968 0.56373 0.56413 0.56441 Eigenvalues --- 0.56443 0.56453 0.56496 0.56639 0.56677 Eigenvalues --- 0.56678 0.56693 0.56747 0.56755 0.57028 Eigenvalues --- 0.57030 0.57037 0.57064 0.57173 0.57209 Eigenvalues --- 1.01018 RFO step: Lambda=-2.65990474D-01 EMin= 4.59222308D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.530 Iteration 1 RMS(Cart)= 0.05585335 RMS(Int)= 0.00020054 Iteration 2 RMS(Cart)= 0.00041448 RMS(Int)= 0.00000743 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90142 0.01754 0.00000 0.01689 0.01689 2.91831 R2 2.88218 0.01778 0.00000 0.01726 0.01726 2.89944 R3 2.88881 0.01779 0.00000 0.01528 0.01527 2.90408 R4 2.87553 0.00717 0.00000 0.00669 0.00669 2.88221 R5 2.55933 0.02797 0.00000 0.01894 0.01894 2.57827 R6 2.55665 0.11776 0.00000 0.07705 0.07705 2.63370 R7 2.90443 0.01777 0.00000 0.01736 0.01736 2.92179 R8 2.55845 0.12064 0.00000 0.07913 0.07913 2.63758 R9 2.93409 0.02138 0.00000 0.02121 0.02122 2.95531 R10 2.87065 0.01549 0.00000 0.01265 0.01263 2.88328 R11 2.86183 0.00383 0.00000 0.00353 0.00353 2.86536 R12 2.58392 0.03528 0.00000 0.02493 0.02495 2.60887 R13 2.55027 0.12435 0.00000 0.08065 0.08065 2.63092 R14 2.55701 0.12448 0.00000 0.08148 0.08148 2.63849 R15 2.54451 0.06975 0.00000 0.04503 0.04504 2.58955 R16 2.54806 0.07022 0.00000 0.04554 0.04555 2.59361 R17 2.53693 0.05966 0.00000 0.03800 0.03800 2.57493 R18 2.07716 -0.01032 0.00000 -0.00906 -0.00906 2.06810 R19 2.53267 0.06018 0.00000 0.03794 0.03793 2.57060 R20 2.08702 -0.01021 0.00000 -0.00905 -0.00905 2.07797 R21 2.53272 0.06278 0.00000 0.03958 0.03957 2.57228 R22 2.08624 -0.00983 0.00000 -0.00870 -0.00870 2.07754 R23 2.53649 0.05743 0.00000 0.03652 0.03652 2.57301 R24 2.08639 -0.01013 0.00000 -0.00898 -0.00898 2.07741 R25 2.08339 -0.01086 0.00000 -0.00960 -0.00960 2.07380 R26 2.54552 0.07014 0.00000 0.04533 0.04534 2.59086 R27 2.54343 0.07109 0.00000 0.04585 0.04586 2.58929 R28 2.53637 0.05792 0.00000 0.03681 0.03681 2.57318 R29 2.08477 -0.01154 0.00000 -0.01020 -0.01020 2.07456 R30 2.53318 0.06245 0.00000 0.03937 0.03936 2.57254 R31 2.08528 -0.00982 0.00000 -0.00869 -0.00869 2.07659 R32 2.53316 0.06005 0.00000 0.03788 0.03787 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0.01182 -0.00011 0.00000 -0.00022 -0.00022 0.01159 D114 -3.10373 -0.00064 0.00000 -0.00121 -0.00121 -3.10493 D115 3.13815 0.00031 0.00000 0.00057 0.00057 3.13872 D116 0.02261 -0.00022 0.00000 -0.00042 -0.00042 0.02219 D117 0.00747 -0.00051 0.00000 -0.00094 -0.00094 0.00653 D118 -3.06609 -0.00020 0.00000 -0.00046 -0.00046 -3.06655 D119 3.12296 0.00005 0.00000 0.00008 0.00008 3.12305 D120 0.04941 0.00036 0.00000 0.00056 0.00056 0.04997 D121 3.13251 -0.00068 0.00000 -0.00131 -0.00131 3.13120 D122 0.00360 -0.00118 0.00000 -0.00220 -0.00220 0.00140 D123 0.04703 -0.00094 0.00000 -0.00174 -0.00174 0.04529 D124 -3.08187 -0.00145 0.00000 -0.00263 -0.00263 -3.08450 D125 -3.13876 0.00131 0.00000 0.00218 0.00218 -3.13658 D126 -0.00644 0.00067 0.00000 0.00106 0.00106 -0.00538 D127 -0.05214 0.00116 0.00000 0.00219 0.00219 -0.04996 D128 3.08017 0.00053 0.00000 0.00107 0.00108 3.08125 D129 -0.01220 0.00027 0.00000 0.00042 0.00042 -0.01178 D130 3.13871 0.00000 0.00000 -0.00002 -0.00002 3.13870 D131 3.11712 0.00071 0.00000 0.00122 0.00122 3.11834 D132 -0.01516 0.00045 0.00000 0.00079 0.00079 -0.01437 D133 -0.01958 0.00039 0.00000 0.00069 0.00069 -0.01890 D134 -3.13828 -0.00024 0.00000 -0.00041 -0.00041 -3.13869 D135 3.11273 0.00063 0.00000 0.00110 0.00110 3.11383 D136 -0.00597 0.00001 0.00000 0.00000 0.00000 -0.00596 D137 0.01464 -0.00016 0.00000 -0.00025 -0.00025 0.01440 D138 -3.11531 -0.00039 0.00000 -0.00069 -0.00069 -3.11600 D139 3.13336 0.00046 0.00000 0.00085 0.00085 3.13420 D140 0.00341 0.00023 0.00000 0.00040 0.00040 0.00381 D141 0.02228 -0.00075 0.00000 -0.00134 -0.00134 0.02094 D142 -3.11022 -0.00012 0.00000 -0.00024 -0.00023 -3.11045 D143 -3.13098 -0.00050 0.00000 -0.00087 -0.00087 -3.13186 D144 0.01970 0.00014 0.00000 0.00023 0.00023 0.01994 D145 3.11809 -0.00030 0.00000 -0.00056 -0.00056 3.11754 D146 0.04466 -0.00032 0.00000 -0.00051 -0.00051 0.04414 D147 0.00183 0.00021 0.00000 0.00039 0.00039 0.00222 D148 -3.07160 0.00018 0.00000 0.00044 0.00043 -3.07117 D149 -3.12152 0.00002 0.00000 0.00004 0.00004 -3.12149 D150 0.10325 0.00033 0.00000 0.00067 0.00067 0.10392 D151 -0.00585 -0.00056 0.00000 -0.00100 -0.00100 -0.00685 D152 -3.06426 -0.00025 0.00000 -0.00037 -0.00037 -3.06463 D153 0.00272 0.00015 0.00000 0.00024 0.00024 0.00295 D154 -3.12050 -0.00001 0.00000 -0.00003 -0.00003 -3.12053 D155 3.07952 -0.00017 0.00000 -0.00022 -0.00022 3.07930 D156 -0.04370 -0.00032 0.00000 -0.00049 -0.00049 -0.04419 D157 -0.00340 -0.00017 0.00000 -0.00029 -0.00029 -0.00369 D158 3.13575 0.00002 0.00000 0.00006 0.00006 3.13581 D159 3.11991 -0.00006 0.00000 -0.00008 -0.00008 3.11984 D160 -0.02412 0.00013 0.00000 0.00027 0.00027 -0.02385 D161 -0.00046 -0.00019 0.00000 -0.00031 -0.00031 -0.00077 D162 3.11848 0.00029 0.00000 0.00057 0.00057 3.11904 D163 -3.13961 -0.00038 0.00000 -0.00066 -0.00066 -3.14027 D164 -0.02067 0.00010 0.00000 0.00022 0.00022 -0.02045 D165 0.00532 0.00057 0.00000 0.00100 0.00100 0.00631 D166 3.06818 -0.00007 0.00000 -0.00003 -0.00003 3.06816 D167 -3.11348 0.00003 0.00000 0.00004 0.00004 -3.11343 D168 -0.05061 -0.00060 0.00000 -0.00098 -0.00098 -0.05159 D169 3.10627 0.00015 0.00000 0.00025 0.00025 3.10652 D170 0.03709 -0.00016 0.00000 -0.00021 -0.00021 0.03688 D171 -0.00613 0.00045 0.00000 0.00083 0.00083 -0.00530 D172 -3.07530 0.00015 0.00000 0.00037 0.00037 -3.07494 D173 -3.11552 -0.00031 0.00000 -0.00052 -0.00052 -3.11604 D174 0.09864 -0.00029 0.00000 -0.00043 -0.00043 0.09821 D175 -0.00301 -0.00062 0.00000 -0.00111 -0.00111 -0.00412 D176 -3.07204 -0.00060 0.00000 -0.00102 -0.00101 -3.07305 D177 0.00914 -0.00007 0.00000 -0.00014 -0.00014 0.00900 D178 -3.11291 -0.00023 0.00000 -0.00042 -0.00042 -3.11333 D179 3.08175 -0.00011 0.00000 -0.00011 -0.00011 3.08163 D180 -0.04031 -0.00027 0.00000 -0.00039 -0.00039 -0.04070 D181 -0.00278 -0.00018 0.00000 -0.00030 -0.00030 -0.00308 D182 3.14112 0.00004 0.00000 0.00009 0.00009 3.14121 D183 3.11937 -0.00006 0.00000 -0.00008 -0.00008 3.11930 D184 -0.01992 0.00016 0.00000 0.00031 0.00031 -0.01960 D185 -0.00607 -0.00000 0.00000 0.00002 0.00002 -0.00605 D186 3.11902 0.00046 0.00000 0.00087 0.00087 3.11988 D187 3.13322 -0.00022 0.00000 -0.00038 -0.00038 3.13284 D188 -0.02488 0.00024 0.00000 0.00047 0.00047 -0.02440 D189 0.00917 0.00040 0.00000 0.00071 0.00071 0.00988 D190 3.08120 0.00012 0.00000 0.00029 0.00030 3.08149 D191 -3.11585 -0.00010 0.00000 -0.00018 -0.00018 -3.11603 D192 -0.04382 -0.00038 0.00000 -0.00060 -0.00060 -0.04442 D193 3.10674 -0.00021 0.00000 -0.00014 -0.00014 3.10661 D194 -0.00793 -0.00022 0.00000 -0.00019 -0.00018 -0.00811 D195 0.04747 -0.00077 0.00000 -0.00147 -0.00147 0.04599 D196 -3.06720 -0.00078 0.00000 -0.00152 -0.00152 -3.06872 D197 -3.11051 -0.00029 0.00000 -0.00039 -0.00039 -3.11090 D198 0.01453 0.00010 0.00000 0.00027 0.00027 0.01480 D199 -0.04686 0.00074 0.00000 0.00139 0.00139 -0.04547 D200 3.07817 0.00114 0.00000 0.00205 0.00205 3.08022 D201 -0.01668 0.00040 0.00000 0.00074 0.00074 -0.01594 D202 -3.13929 0.00005 0.00000 0.00009 0.00009 -3.13921 D203 3.09889 0.00036 0.00000 0.00072 0.00072 3.09960 D204 -0.02372 0.00001 0.00000 0.00006 0.00006 -0.02366 D205 -0.01680 0.00016 0.00000 0.00026 0.00026 -0.01654 D206 -3.13045 -0.00043 0.00000 -0.00079 -0.00079 -3.13125 D207 3.10589 0.00047 0.00000 0.00087 0.00087 3.10676 D208 -0.00776 -0.00011 0.00000 -0.00018 -0.00018 -0.00794 D209 0.01744 -0.00018 0.00000 -0.00034 -0.00034 0.01710 D210 -3.10958 -0.00055 0.00000 -0.00098 -0.00098 -3.11056 D211 3.13117 0.00040 0.00000 0.00070 0.00070 3.13187 D212 0.00415 0.00002 0.00000 0.00006 0.00006 0.00421 D213 0.01534 -0.00034 0.00000 -0.00056 -0.00056 0.01478 D214 -3.11004 -0.00069 0.00000 -0.00117 -0.00117 -3.11121 D215 -3.14083 0.00006 0.00000 0.00011 0.00011 -3.14072 D216 0.01698 -0.00029 0.00000 -0.00050 -0.00050 0.01648 Item Value Threshold Converged? Maximum Force 0.124482 0.000450 NO RMS Force 0.022149 0.000300 NO Maximum Displacement 0.176139 0.001800 NO RMS Displacement 0.055979 0.001200 NO Predicted change in Energy=-1.165716D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C43H30O Framework group C1[X(C43H30O)] Deg. of freedom 216 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 -1.198864 0.285095 0.442074 2 6 0 -1.031200 -1.147703 -0.109150 3 6 0 0.278391 -1.507927 0.020066 4 6 0 1.017748 -0.313742 0.666474 5 6 0 0.907376 0.819060 -0.406052 6 6 0 -0.411601 1.218709 -0.486751 7 6 0 -0.726639 2.560809 -0.708055 8 6 0 -0.558586 3.179425 -1.919203 9 6 0 -0.865408 4.493179 -2.110446 10 6 0 -1.365588 5.235334 -1.086016 11 6 0 -1.554687 4.644133 0.125417 12 6 0 -1.238066 3.332172 0.305425 13 1 0 -1.373866 2.918801 1.312888 14 1 0 -1.957029 5.230555 0.963710 15 1 0 -1.623816 6.293320 -1.236455 16 1 0 -0.733619 4.949403 -3.102234 17 1 0 -0.233295 2.610180 -2.795467 18 6 0 1.953386 1.680346 -0.725942 19 6 0 2.770721 2.225445 0.230376 20 6 0 3.800914 3.051175 -0.102807 21 6 0 4.052211 3.343426 -1.408430 22 6 0 3.269738 2.794250 -2.376512 23 6 0 2.238953 1.972280 -2.033862 24 1 0 1.673568 1.489937 -2.841848 25 1 0 3.484110 2.995083 -3.435379 26 1 0 4.887206 4.005309 -1.677699 27 1 0 4.428682 3.488089 0.686219 28 1 0 2.586500 2.041515 1.296877 29 6 0 -0.114149 0.235679 1.529557 30 8 0 -0.149994 0.596684 2.679908 31 6 0 2.387866 -0.549715 1.271622 32 6 0 2.562205 -0.742558 2.613900 33 6 0 3.796865 -0.965782 3.146140 34 6 0 4.892426 -1.015153 2.339889 35 6 0 4.736376 -0.861265 0.996148 36 6 0 3.497740 -0.643984 0.474599 37 1 0 3.401746 -0.553751 -0.615791 38 1 0 5.609477 -0.923033 0.331368 39 1 0 5.889449 -1.197800 2.766187 40 1 0 3.909049 -1.115040 4.229555 41 1 0 1.704913 -0.732812 3.296496 42 6 0 0.916803 -2.619363 -0.532429 43 6 0 0.509526 -3.147545 -1.735167 44 6 0 1.126926 -4.212854 -2.314865 45 6 0 2.190201 -4.803872 -1.704493 46 6 0 2.621936 -4.308302 -0.514347 47 6 0 1.995068 -3.237730 0.049033 48 1 0 2.351812 -2.940588 1.038023 49 1 0 3.465967 -4.787305 0.002145 50 1 0 2.689810 -5.667686 -2.164452 51 1 0 0.777887 -4.588296 -3.287801 52 1 0 -0.301299 -2.682856 -2.310138 53 6 0 -2.104428 -1.910747 -0.565571 54 6 0 -2.153622 -3.274458 -0.406302 55 6 0 -3.219251 -4.015996 -0.815817 56 6 0 -4.283436 -3.416126 -1.416220 57 6 0 -4.263777 -2.068127 -1.595133 58 6 0 -3.194904 -1.338822 -1.170286 59 1 0 -3.210411 -0.267918 -1.393730 60 1 0 -5.105621 -1.569811 -2.096598 61 1 0 -5.145771 -4.011014 -1.748758 62 1 0 -3.230372 -5.101537 -0.645616 63 1 0 -1.355792 -3.811123 0.122087 64 6 0 -2.588927 0.555662 1.008428 65 6 0 -3.499270 1.405434 0.442492 66 6 0 -4.742645 1.577295 0.972006 67 6 0 -5.116389 0.882809 2.081007 68 6 0 -4.240047 0.003317 2.639234 69 6 0 -3.000225 -0.158663 2.100679 70 1 0 -2.329168 -0.897892 2.559068 71 1 0 -4.537033 -0.586642 3.517520 72 1 0 -6.121855 1.010128 2.507123 73 1 0 -5.453305 2.265578 0.493395 74 1 0 -3.257961 1.956134 -0.474232 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0994982 0.0887543 0.0619301 Standard basis: 6-31G(d) (6D, 7F) There are 720 symmetry adapted cartesian basis functions of A symmetry. There are 720 symmetry adapted basis functions of A symmetry. 720 basis functions, 1352 primitive gaussians, 720 cartesian basis functions 148 alpha electrons 148 beta electrons nuclear repulsion energy 5216.2470846690 Hartrees. NAtoms= 74 NActive= 74 NUniq= 74 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T 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= 720 RedAO= T EigKep= 3.01D-04 NBF= 720 NBsUse= 720 1.00D-06 EigRej= -1.00D+00 NBFU= 720 Initial guess from the checkpoint file: "/scratch/webmo-5066/610412/Gau-6467.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999989 -0.001383 0.000812 -0.004359 Ang= -0.53 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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= 2001 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1731.71700075 A.U. after 13 cycles NFock= 13 Conv=0.88D-08 -V/T= 2.0075 Calling FoFJK, ICntrl= 2127 FMM=T 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 -0.023898572 0.009399708 0.008418976 2 6 0.047550365 0.005890133 -0.028730449 3 6 -0.019708648 0.006138076 -0.051829926 4 6 0.012122925 -0.016388095 0.015394442 5 6 -0.040493788 0.044350380 0.001466308 6 6 0.031930200 0.039420026 0.037155508 7 6 -0.021826303 -0.021823745 -0.019495123 8 6 -0.000161571 -0.032095729 0.032502143 9 6 -0.002966628 -0.040475328 -0.003973486 10 6 -0.010330976 -0.020508972 -0.038351684 11 6 -0.004978442 0.022567928 -0.032462017 12 6 0.005733307 0.046428835 -0.009718681 13 1 -0.000285830 -0.007789442 0.003187028 14 1 0.001782781 -0.003159221 0.006905032 15 1 0.001744354 0.003194953 0.006588152 16 1 0.001398205 0.007607212 0.001519764 17 1 0.000682802 0.006574137 -0.003275689 18 6 0.023417201 -0.021753059 0.002647222 19 6 0.006393913 0.041768479 -0.018511855 20 6 0.027868164 0.016551185 -0.024173440 21 6 0.031303395 -0.027250256 -0.016617729 22 6 0.000060073 -0.040563746 0.007476666 23 6 -0.024499608 -0.024763458 0.026846350 24 1 0.003333902 0.005437069 -0.004663576 25 1 -0.000962495 0.007086438 -0.001511412 26 1 -0.005110104 0.004253103 0.002873453 27 1 -0.005869471 -0.001943731 0.004273536 28 1 -0.002308743 -0.007519910 0.003409530 29 6 0.004453866 0.014955025 -0.006267616 30 8 -0.000329626 -0.005776726 0.002586423 31 6 -0.031237023 -0.008144921 -0.002062571 32 6 -0.029329493 0.035583411 -0.016439762 33 6 0.015437070 0.037396263 -0.007729710 34 6 0.042378324 0.011079605 0.004783206 35 6 0.025718164 -0.028028817 0.015416421 36 6 -0.010623769 -0.042991857 0.011494617 37 1 0.001596913 0.007605902 -0.003318948 38 1 -0.005629018 0.004499936 -0.002539693 39 1 -0.007189237 -0.001899857 -0.001303247 40 1 -0.003524562 -0.006790678 0.001229710 41 1 0.002902256 -0.007656614 0.000555075 42 6 0.010609174 -0.003281745 0.024751778 43 6 -0.035548095 -0.033133923 -0.005905172 44 6 -0.021701142 -0.024660327 0.022689341 45 6 0.016110280 -0.006943961 0.041799507 46 6 0.031979006 0.016703303 0.015071595 47 6 0.028303608 0.037532219 -0.017273292 48 1 -0.006092877 -0.005547667 0.001165843 49 1 -0.006077495 -0.003018081 -0.004250683 50 1 -0.002238837 0.000994202 -0.006564086 51 1 0.002823288 0.004802894 -0.005744203 52 1 0.006350650 0.006520321 -0.001503332 53 6 -0.021959037 0.000879240 0.013677841 54 6 0.029368223 0.031025703 0.021965894 55 6 0.001842768 0.020463600 0.034111037 56 6 -0.038981028 0.002682405 0.022588011 57 6 -0.033623574 -0.017999626 -0.012343928 58 6 -0.008153159 -0.032181532 -0.034255501 59 1 0.002957838 0.005371893 0.005388244 60 1 0.006968718 0.003407791 0.001206653 61 1 0.006193482 -0.000478862 -0.003826858 62 1 0.001573320 -0.003745808 -0.006239458 63 1 -0.003802228 -0.005718166 -0.005736975 64 6 0.022499243 -0.022044056 0.008600561 65 6 0.000473928 -0.043912508 -0.008245430 66 6 -0.029917968 -0.019334152 -0.020305027 67 6 -0.034795642 0.021806760 -0.015317318 68 6 -0.004956223 0.039736321 0.007060506 69 6 0.031875058 0.024898707 0.022860526 70 1 -0.003884794 -0.004855415 -0.005071690 71 1 0.001588626 -0.007259134 -0.001054881 72 1 0.006172616 -0.003707733 0.002101445 73 1 0.005894019 0.002665410 0.003626914 74 1 0.001603983 0.007868286 0.001219192 ------------------------------------------------------------------- Cartesian Forces: Max 0.051829926 RMS 0.019146189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073394538 RMS 0.013002850 Search for a local minimum. Step number 2 out of a maximum of 442 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.11D-01 DEPred=-1.17D-01 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.0454D-01 9.3651D-01 Trust test= 9.54D-01 RLast= 3.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.528 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.75924. Iteration 1 RMS(Cart)= 0.09840835 RMS(Int)= 0.00060818 Iteration 2 RMS(Cart)= 0.00129723 RMS(Int)= 0.00003571 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00003571 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91831 0.01083 0.02971 0.00000 0.02969 2.94800 R2 2.89944 0.01114 0.03036 0.00000 0.03037 2.92981 R3 2.90408 0.01208 0.02686 0.00000 0.02678 2.93086 R4 2.88221 0.00271 0.01176 0.00000 0.01176 2.89398 R5 2.57827 0.00936 0.03333 0.00000 0.03333 2.61160 R6 2.63370 0.06832 0.13554 0.00000 0.13554 2.76924 R7 2.92179 0.00998 0.03054 0.00000 0.03056 2.95236 R8 2.63758 0.06947 0.13920 0.00000 0.13920 2.77678 R9 2.95531 0.01229 0.03733 0.00000 0.03738 2.99270 R10 2.88328 0.01081 0.02222 0.00000 0.02213 2.90541 R11 2.86536 0.00065 0.00620 0.00000 0.00620 2.87156 R12 2.60887 0.01391 0.04389 0.00000 0.04400 2.65287 R13 2.63092 0.07339 0.14188 0.00000 0.14188 2.77279 R14 2.63849 0.07333 0.14335 0.00000 0.14335 2.78184 R15 2.58955 0.03886 0.07923 0.00000 0.07927 2.66883 R16 2.59361 0.03976 0.08013 0.00000 0.08017 2.67378 R17 2.57493 0.03490 0.06685 0.00000 0.06685 2.64178 R18 2.06810 -0.00644 -0.01593 0.00000 -0.01593 2.05217 R19 2.57060 0.03588 0.06673 0.00000 0.06669 2.63730 R20 2.07797 -0.00775 -0.01592 0.00000 -0.01592 2.06205 R21 2.57228 0.03743 0.06961 0.00000 0.06956 2.64185 R22 2.07754 -0.00753 -0.01531 0.00000 -0.01531 2.06223 R23 2.57301 0.03358 0.06425 0.00000 0.06424 2.63725 R24 2.07741 -0.00767 -0.01579 0.00000 -0.01579 2.06162 R25 2.07380 -0.00777 -0.01688 0.00000 -0.01688 2.05692 R26 2.59086 0.03976 0.07977 0.00000 0.07982 2.67069 R27 2.58929 0.03997 0.08068 0.00000 0.08073 2.67002 R28 2.57318 0.03376 0.06476 0.00000 0.06475 2.63793 R29 2.07456 -0.00817 -0.01795 0.00000 -0.01795 2.05661 R30 2.57254 0.03716 0.06924 0.00000 0.06918 2.64172 R31 2.07659 -0.00744 -0.01529 0.00000 -0.01529 2.06130 R32 2.57103 0.03580 0.06662 0.00000 0.06657 2.63760 R33 2.07682 -0.00724 -0.01471 0.00000 -0.01471 2.06211 R34 2.57417 0.03517 0.06741 0.00000 0.06741 2.64158 R35 2.07654 -0.00723 -0.01474 0.00000 -0.01474 2.06181 R36 2.07453 -0.00732 -0.01660 0.00000 -0.01660 2.05793 R37 2.27939 -0.00606 -0.00519 0.00000 -0.00519 2.27419 R38 2.58367 0.03598 0.06821 0.00000 0.06821 2.65188 R39 2.58827 0.03599 0.06959 0.00000 0.06958 2.65785 R40 2.57550 0.03596 0.06809 0.00000 0.06810 2.64361 R41 2.07094 -0.00745 -0.01499 0.00000 -0.01499 2.05594 R42 2.57220 0.03619 0.06895 0.00000 0.06896 2.64116 R43 2.07754 -0.00765 -0.01580 0.00000 -0.01580 2.06174 R44 2.57286 0.03711 0.07020 0.00000 0.07020 2.64306 R45 2.07796 -0.00754 -0.01539 0.00000 -0.01539 2.06257 R46 2.57270 0.03382 0.06393 0.00000 0.06392 2.63662 R47 2.07703 -0.00757 -0.01556 0.00000 -0.01556 2.06146 R48 2.07553 -0.00833 -0.01712 0.00000 -0.01712 2.05841 R49 2.59893 0.03985 0.08195 0.00000 0.08199 2.68091 R50 2.59322 0.04076 0.08255 0.00000 0.08260 2.67582 R51 2.57177 0.03237 0.06144 0.00000 0.06142 2.63320 R52 2.07351 -0.00800 -0.01876 0.00000 -0.01876 2.05474 R53 2.57198 0.03815 0.07102 0.00000 0.07097 2.64295 R54 2.07818 -0.00784 -0.01615 0.00000 -0.01615 2.06202 R55 2.56921 0.03660 0.06754 0.00000 0.06750 2.63672 R56 2.07642 -0.00700 -0.01408 0.00000 -0.01408 2.06233 R57 2.57481 0.03503 0.06728 0.00000 0.06729 2.64210 R58 2.07749 -0.00779 -0.01607 0.00000 -0.01607 2.06142 R59 2.06462 -0.00748 -0.01766 0.00000 -0.01766 2.04695 R60 2.59622 0.03988 0.08164 0.00000 0.08168 2.67790 R61 2.59238 0.03984 0.08059 0.00000 0.08063 2.67302 R62 2.57249 0.03219 0.06116 0.00000 0.06115 2.63364 R63 2.07331 -0.00785 -0.01836 0.00000 -0.01836 2.05495 R64 2.57226 0.03820 0.07153 0.00000 0.07148 2.64374 R65 2.07654 -0.00729 -0.01490 0.00000 -0.01490 2.06164 R66 2.56996 0.03664 0.06770 0.00000 0.06766 2.63762 R67 2.07706 -0.00730 -0.01478 0.00000 -0.01478 2.06228 R68 2.57369 0.03423 0.06570 0.00000 0.06570 2.63939 R69 2.07740 -0.00770 -0.01583 0.00000 -0.01583 2.06157 R70 2.06751 -0.00753 -0.01712 0.00000 -0.01712 2.05039 R71 2.58493 0.03565 0.06896 0.00000 0.06896 2.65390 R72 2.58585 0.03522 0.06685 0.00000 0.06685 2.65269 R73 2.57440 0.03504 0.06623 0.00000 0.06624 2.64064 R74 2.07172 -0.00788 -0.01623 0.00000 -0.01623 2.05549 R75 2.57161 0.03610 0.06843 0.00000 0.06843 2.64004 R76 2.07684 -0.00731 -0.01495 0.00000 -0.01495 2.06189 R77 2.57246 0.03589 0.06795 0.00000 0.06795 2.64041 R78 2.07762 -0.00748 -0.01528 0.00000 -0.01528 2.06234 R79 2.57269 0.03463 0.06578 0.00000 0.06578 2.63847 R80 2.07667 -0.00745 -0.01539 0.00000 -0.01539 2.06128 R81 2.07603 -0.00782 -0.01586 0.00000 -0.01586 2.06017 A1 1.86791 0.00277 0.01162 0.00000 0.01159 1.87950 A2 1.71744 -0.00180 -0.00227 0.00000 -0.00221 1.71523 A3 1.97804 0.00041 -0.00243 0.00000 -0.00241 1.97563 A4 1.65668 -0.00217 -0.00374 0.00000 -0.00374 1.65294 A5 2.19504 -0.00314 -0.00984 0.00000 -0.00978 2.18526 A6 1.96734 0.00386 0.00813 0.00000 0.00809 1.97543 A7 1.89164 0.00098 -0.00017 0.00000 -0.00020 1.89144 A8 2.14273 0.00114 -0.01074 0.00000 -0.01073 2.13200 A9 2.24671 -0.00211 0.01077 0.00000 0.01078 2.25749 A10 1.86991 0.00033 -0.00256 0.00000 -0.00254 1.86736 A11 2.22912 -0.00006 0.01484 0.00000 0.01481 2.24393 A12 2.16736 -0.00045 -0.01285 0.00000 -0.01284 2.15452 A13 1.81212 0.00407 0.01285 0.00000 0.01285 1.82497 A14 1.73135 -0.00119 -0.00045 0.00000 -0.00044 1.73091 A15 2.07003 -0.00192 -0.00716 0.00000 -0.00719 2.06284 A16 1.64562 -0.00123 -0.00237 0.00000 -0.00236 1.64325 A17 2.03779 -0.00008 -0.00072 0.00000 -0.00069 2.03710 A18 2.09511 0.00077 0.00019 0.00000 0.00014 2.09525 A19 1.89358 -0.00146 -0.00698 0.00000 -0.00696 1.88662 A20 2.15636 0.00266 0.00353 0.00000 0.00341 2.15977 A21 2.12386 0.00133 0.01143 0.00000 0.01131 2.13517 A22 1.85322 0.00092 -0.00020 0.00000 -0.00018 1.85304 A23 2.17132 0.00022 -0.00606 0.00000 -0.00629 2.16503 A24 2.09797 0.00223 0.01611 0.00000 0.01611 2.11409 A25 2.14880 -0.00103 0.00627 0.00000 0.00622 2.15501 A26 2.10281 0.00028 0.00039 0.00000 0.00034 2.10315 A27 2.03156 0.00076 -0.00662 0.00000 -0.00654 2.02502 A28 2.13139 -0.00103 0.00166 0.00000 0.00170 2.13309 A29 2.10518 -0.00313 -0.00932 0.00000 -0.00934 2.09584 A30 2.04435 0.00420 0.00767 0.00000 0.00764 2.05200 A31 2.09801 0.00061 0.00212 0.00000 0.00208 2.10008 A32 2.09396 -0.00167 -0.00444 0.00000 -0.00442 2.08954 A33 2.09088 0.00108 0.00236 0.00000 0.00238 2.09326 A34 2.07642 0.00006 -0.00123 0.00000 -0.00132 2.07510 A35 2.10406 -0.00014 0.00023 0.00000 0.00027 2.10433 A36 2.10264 0.00009 0.00101 0.00000 0.00106 2.10370 A37 2.09885 0.00127 0.00359 0.00000 0.00354 2.10239 A38 2.09187 0.00084 0.00200 0.00000 0.00202 2.09390 A39 2.09243 -0.00210 -0.00558 0.00000 -0.00556 2.08687 A40 2.13007 -0.00166 0.00050 0.00000 0.00054 2.13060 A41 2.10868 -0.00249 -0.00843 0.00000 -0.00846 2.10022 A42 2.04378 0.00413 0.00784 0.00000 0.00781 2.05160 A43 2.13364 0.00018 0.00306 0.00000 0.00299 2.13663 A44 2.10333 0.00161 0.00922 0.00000 0.00916 2.11249 A45 2.04526 -0.00171 -0.01204 0.00000 -0.01193 2.03333 A46 2.11935 -0.00001 0.00407 0.00000 0.00412 2.12347 A47 2.10712 -0.00266 -0.00848 0.00000 -0.00850 2.09861 A48 2.05586 0.00266 0.00432 0.00000 0.00429 2.06015 A49 2.09962 0.00125 0.00344 0.00000 0.00338 2.10300 A50 2.09166 -0.00174 -0.00449 0.00000 -0.00446 2.08720 A51 2.09189 0.00050 0.00106 0.00000 0.00109 2.09298 A52 2.08244 -0.00037 -0.00213 0.00000 -0.00225 2.08019 A53 2.09964 0.00027 0.00137 0.00000 0.00143 2.10106 A54 2.10102 0.00012 0.00078 0.00000 0.00084 2.10186 A55 2.09415 0.00049 0.00145 0.00000 0.00140 2.09555 A56 2.09403 0.00065 0.00131 0.00000 0.00133 2.09536 A57 2.09474 -0.00113 -0.00272 0.00000 -0.00270 2.09204 A58 2.12514 0.00037 0.00524 0.00000 0.00531 2.13044 A59 2.09625 -0.00317 -0.01013 0.00000 -0.01016 2.08609 A60 2.05976 0.00282 0.00486 0.00000 0.00483 2.06459 A61 1.70613 0.00111 0.00378 0.00000 0.00372 1.70984 A62 2.27087 0.00002 -0.00015 0.00000 -0.00011 2.27076 A63 2.30406 -0.00110 -0.00357 0.00000 -0.00354 2.30052 A64 2.12821 -0.00569 -0.01465 0.00000 -0.01464 2.11356 A65 2.10678 0.00209 0.00660 0.00000 0.00660 2.11338 A66 2.04684 0.00360 0.00808 0.00000 0.00807 2.05491 A67 2.12001 -0.00262 -0.00609 0.00000 -0.00609 2.11392 A68 2.10656 -0.00155 -0.00461 0.00000 -0.00461 2.10195 A69 2.05656 0.00417 0.01072 0.00000 0.01071 2.06727 A70 2.09875 0.00034 0.00108 0.00000 0.00109 2.09984 A71 2.09385 -0.00146 -0.00407 0.00000 -0.00408 2.08977 A72 2.09055 0.00112 0.00300 0.00000 0.00299 2.09355 A73 2.08088 0.00025 0.00082 0.00000 0.00082 2.08170 A74 2.10154 -0.00016 -0.00048 0.00000 -0.00048 2.10106 A75 2.10055 -0.00008 -0.00030 0.00000 -0.00030 2.10025 A76 2.09488 0.00060 0.00122 0.00000 0.00121 2.09609 A77 2.09387 0.00078 0.00238 0.00000 0.00239 2.09626 A78 2.09438 -0.00138 -0.00359 0.00000 -0.00359 2.09080 A79 2.12388 -0.00212 -0.00493 0.00000 -0.00494 2.11893 A80 2.09582 -0.00012 -0.00004 0.00000 -0.00004 2.09579 A81 2.06344 0.00224 0.00495 0.00000 0.00496 2.06840 A82 2.11361 -0.00405 -0.00019 0.00000 -0.00024 2.11337 A83 2.15376 0.00259 0.00642 0.00000 0.00636 2.16012 A84 2.01550 0.00146 -0.00627 0.00000 -0.00617 2.00933 A85 2.13980 -0.00106 0.00202 0.00000 0.00204 2.14185 A86 2.11116 -0.00413 -0.01117 0.00000 -0.01118 2.09998 A87 2.03034 0.00521 0.00913 0.00000 0.00912 2.03946 A88 2.09821 0.00094 0.00309 0.00000 0.00303 2.10124 A89 2.09451 -0.00211 -0.00588 0.00000 -0.00585 2.08867 A90 2.09031 0.00118 0.00279 0.00000 0.00283 2.09314 A91 2.07416 -0.00012 -0.00189 0.00000 -0.00199 2.07217 A92 2.10466 -0.00002 0.00079 0.00000 0.00083 2.10550 A93 2.10436 0.00015 0.00111 0.00000 0.00116 2.10552 A94 2.09700 0.00170 0.00456 0.00000 0.00453 2.10154 A95 2.09007 0.00102 0.00236 0.00000 0.00238 2.09244 A96 2.09591 -0.00271 -0.00689 0.00000 -0.00688 2.08903 A97 2.14167 -0.00292 -0.00152 0.00000 -0.00145 2.14021 A98 2.11481 -0.00227 -0.00814 0.00000 -0.00818 2.10663 A99 2.02390 0.00519 0.00956 0.00000 0.00953 2.03342 A100 2.13301 -0.00305 0.00285 0.00000 0.00280 2.13581 A101 2.12731 0.00211 0.00378 0.00000 0.00374 2.13105 A102 2.02246 0.00096 -0.00666 0.00000 -0.00657 2.01589 A103 2.13395 -0.00090 0.00190 0.00000 0.00193 2.13589 A104 2.11218 -0.00389 -0.01033 0.00000 -0.01034 2.10184 A105 2.03495 0.00483 0.00845 0.00000 0.00844 2.04339 A106 2.09975 0.00067 0.00241 0.00000 0.00236 2.10211 A107 2.09376 -0.00188 -0.00531 0.00000 -0.00529 2.08848 A108 2.08951 0.00121 0.00291 0.00000 0.00294 2.09245 A109 2.07550 0.00009 -0.00098 0.00000 -0.00107 2.07443 A110 2.10401 -0.00010 0.00045 0.00000 0.00049 2.10450 A111 2.10367 0.00001 0.00053 0.00000 0.00058 2.10425 A112 2.09565 0.00107 0.00276 0.00000 0.00272 2.09837 A113 2.09238 0.00092 0.00229 0.00000 0.00231 2.09469 A114 2.09505 -0.00199 -0.00503 0.00000 -0.00501 2.09004 A115 2.13900 -0.00189 0.00057 0.00000 0.00062 2.13961 A116 2.10525 -0.00214 -0.00784 0.00000 -0.00787 2.09738 A117 2.03680 0.00404 0.00725 0.00000 0.00722 2.04402 A118 2.16895 0.00227 0.00757 0.00000 0.00757 2.17652 A119 2.06887 -0.00467 -0.01218 0.00000 -0.01218 2.05669 A120 2.04261 0.00245 0.00482 0.00000 0.00481 2.04743 A121 2.12347 -0.00167 -0.00336 0.00000 -0.00335 2.12012 A122 2.10776 -0.00099 -0.00263 0.00000 -0.00263 2.10513 A123 2.05166 0.00265 0.00598 0.00000 0.00598 2.05764 A124 2.09791 0.00035 0.00069 0.00000 0.00070 2.09861 A125 2.09430 -0.00146 -0.00372 0.00000 -0.00373 2.09057 A126 2.09084 0.00112 0.00305 0.00000 0.00304 2.09388 A127 2.07956 -0.00012 -0.00017 0.00000 -0.00017 2.07939 A128 2.10357 -0.00014 -0.00045 0.00000 -0.00045 2.10312 A129 2.09974 0.00027 0.00067 0.00000 0.00066 2.10041 A130 2.09545 0.00062 0.00167 0.00000 0.00166 2.09712 A131 2.09510 0.00058 0.00162 0.00000 0.00162 2.09672 A132 2.09255 -0.00120 -0.00328 0.00000 -0.00327 2.08928 A133 2.12631 -0.00160 -0.00353 0.00000 -0.00354 2.12277 A134 2.09523 -0.00058 -0.00186 0.00000 -0.00186 2.09337 A135 2.06154 0.00219 0.00541 0.00000 0.00542 2.06696 D1 1.15460 -0.00151 -0.00179 0.00000 -0.00184 1.15276 D2 -2.05118 -0.00149 -0.00355 0.00000 -0.00355 -2.05474 D3 -0.55253 0.00086 0.00070 0.00000 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0.00003 0.00000 0.00003 -0.00602 D186 3.11988 0.00032 0.00153 0.00000 0.00153 3.12142 D187 3.13284 -0.00012 -0.00066 0.00000 -0.00066 3.13218 D188 -0.02440 0.00029 0.00083 0.00000 0.00084 -0.02357 D189 0.00988 0.00012 0.00126 0.00000 0.00126 0.01114 D190 3.08149 0.00026 0.00052 0.00000 0.00052 3.08201 D191 -3.11603 -0.00031 -0.00031 0.00000 -0.00030 -3.11633 D192 -0.04442 -0.00017 -0.00105 0.00000 -0.00104 -0.04546 D193 3.10661 -0.00015 -0.00024 0.00000 -0.00021 3.10639 D194 -0.00811 -0.00025 -0.00032 0.00000 -0.00030 -0.00841 D195 0.04599 -0.00073 -0.00259 0.00000 -0.00260 0.04339 D196 -3.06872 -0.00082 -0.00267 0.00000 -0.00268 -3.07140 D197 -3.11090 -0.00018 -0.00068 0.00000 -0.00066 -3.11156 D198 0.01480 0.00020 0.00048 0.00000 0.00049 0.01529 D199 -0.04547 0.00067 0.00245 0.00000 0.00245 -0.04302 D200 3.08022 0.00105 0.00361 0.00000 0.00360 3.08382 D201 -0.01594 0.00039 0.00131 0.00000 0.00131 -0.01463 D202 -3.13921 0.00002 0.00015 0.00000 0.00015 -3.13905 D203 3.09960 0.00043 0.00126 0.00000 0.00127 3.10087 D204 -0.02366 0.00006 0.00011 0.00000 0.00011 -0.02355 D205 -0.01654 0.00013 0.00046 0.00000 0.00045 -0.01609 D206 -3.13125 -0.00041 -0.00140 0.00000 -0.00140 -3.13265 D207 3.10676 0.00047 0.00153 0.00000 0.00153 3.10830 D208 -0.00794 -0.00008 -0.00032 0.00000 -0.00032 -0.00826 D209 0.01710 -0.00018 -0.00059 0.00000 -0.00060 0.01651 D210 -3.11056 -0.00052 -0.00173 0.00000 -0.00173 -3.11229 D211 3.13187 0.00036 0.00123 0.00000 0.00123 3.13311 D212 0.00421 0.00002 0.00010 0.00000 0.00010 0.00431 D213 0.01478 -0.00028 -0.00099 0.00000 -0.00098 0.01380 D214 -3.11121 -0.00063 -0.00206 0.00000 -0.00205 -3.11326 D215 -3.14072 0.00007 0.00019 0.00000 0.00019 -3.14053 D216 0.01648 -0.00028 -0.00088 0.00000 -0.00088 0.01559 Item Value Threshold Converged? Maximum Force 0.073395 0.000450 NO RMS Force 0.013003 0.000300 NO Maximum Displacement 0.311877 0.001800 NO RMS Displacement 0.098829 0.001200 NO Predicted change in Energy=-5.591964D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C43H30O Framework group C1[X(C43H30O)] Deg. of freedom 216 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 -1.214118 0.260995 0.451519 2 6 0 -1.021584 -1.182648 -0.107468 3 6 0 0.310687 -1.526136 0.022905 4 6 0 1.034626 -0.306514 0.678098 5 6 0 0.912302 0.852324 -0.394344 6 6 0 -0.436857 1.232048 -0.474021 7 6 0 -0.820357 2.634337 -0.705426 8 6 0 -0.697306 3.279370 -1.955758 9 6 0 -1.057378 4.617148 -2.142885 10 6 0 -1.567007 5.364954 -1.080457 11 6 0 -1.712493 4.752824 0.167963 12 6 0 -1.346962 3.418100 0.348310 13 1 0 -1.442962 3.000660 1.348960 14 1 0 -2.107432 5.321485 1.011082 15 1 0 -1.856954 6.407168 -1.224064 16 1 0 -0.961701 5.070024 -3.131036 17 1 0 -0.377509 2.718094 -2.828691 18 6 0 2.006945 1.769183 -0.732117 19 6 0 2.828227 2.363883 0.252336 20 6 0 3.873497 3.224428 -0.087520 21 6 0 4.150058 3.509886 -1.427763 22 6 0 3.372478 2.917844 -2.424253 23 6 0 2.323192 2.061713 -2.077756 24 1 0 1.780286 1.560552 -2.877779 25 1 0 3.596240 3.105202 -3.475557 26 1 0 4.971696 4.177756 -1.691623 27 1 0 4.474284 3.679710 0.700900 28 1 0 2.628998 2.193169 1.308552 29 6 0 -0.117165 0.224211 1.547316 30 8 0 -0.157584 0.577901 2.696909 31 6 0 2.408054 -0.530134 1.288648 32 6 0 2.563857 -0.730232 2.668860 33 6 0 3.826400 -0.951141 3.229402 34 6 0 4.962359 -0.989735 2.416069 35 6 0 4.820011 -0.826450 1.034301 36 6 0 3.557151 -0.610902 0.481662 37 1 0 3.472300 -0.516186 -0.600153 38 1 0 5.694674 -0.876919 0.384351 39 1 0 5.947711 -1.164038 2.851956 40 1 0 3.921807 -1.101334 4.305820 41 1 0 1.697952 -0.725998 3.327528 42 6 0 1.021541 -2.674497 -0.555985 43 6 0 0.659411 -3.196540 -1.824441 44 6 0 1.328543 -4.264916 -2.418141 45 6 0 2.403966 -4.876627 -1.765974 46 6 0 2.793518 -4.392946 -0.516520 47 6 0 2.119311 -3.316098 0.067120 48 1 0 2.427763 -3.037438 1.067384 49 1 0 3.616848 -4.868741 0.018001 50 1 0 2.927497 -5.717044 -2.224928 51 1 0 1.020435 -4.614003 -3.404991 52 1 0 -0.128497 -2.725577 -2.407251 53 6 0 -2.147265 -1.991366 -0.583139 54 6 0 -2.212653 -3.392762 -0.383299 55 6 0 -3.301797 -4.155997 -0.799874 56 6 0 -4.382840 -3.552234 -1.451060 57 6 0 -4.352349 -2.174283 -1.671274 58 6 0 -3.261015 -1.417157 -1.239380 59 1 0 -3.263160 -0.360717 -1.486762 60 1 0 -5.176513 -1.686783 -2.193992 61 1 0 -5.236742 -4.147768 -1.778395 62 1 0 -3.317422 -5.228451 -0.600310 63 1 0 -1.429372 -3.907567 0.168029 64 6 0 -2.617747 0.508721 1.011627 65 6 0 -3.569519 1.364792 0.434077 66 6 0 -4.847596 1.509180 0.980249 67 6 0 -5.213713 0.782423 2.115824 68 6 0 -4.293093 -0.102099 2.683601 69 6 0 -3.018454 -0.238555 2.130337 70 1 0 -2.331813 -0.956355 2.579572 71 1 0 -4.571206 -0.697886 3.553947 72 1 0 -6.213515 0.885671 2.540993 73 1 0 -5.566329 2.180309 0.507468 74 1 0 -3.337900 1.919429 -0.472488 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0946525 0.0846405 0.0588857 Standard basis: 6-31G(d) (6D, 7F) There are 720 symmetry adapted cartesian basis functions of A symmetry. There are 720 symmetry adapted basis functions of A symmetry. 720 basis functions, 1352 primitive gaussians, 720 cartesian basis functions 148 alpha electrons 148 beta electrons nuclear repulsion energy 5093.9335218964 Hartrees. NAtoms= 74 NActive= 74 NUniq= 74 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T 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= 720 RedAO= T EigKep= 3.90D-04 NBF= 720 NBsUse= 720 1.00D-06 EigRej= -1.00D+00 NBFU= 720 Initial guess from the checkpoint file: "/scratch/webmo-5066/610412/Gau-6467.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999956 -0.002421 0.001488 -0.008934 Ang= -1.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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= 2001 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1731.78586322 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=T 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 -0.020157108 0.004621266 0.009633395 2 6 0.019769004 0.006415852 0.000725258 3 6 -0.015166968 -0.002679093 -0.012762006 4 6 0.007412211 -0.022505374 0.015324256 5 6 -0.022212037 0.017781113 -0.024452195 6 6 0.036424187 0.017222429 0.000666478 7 6 -0.015030730 -0.016173366 -0.012983132 8 6 -0.003884144 -0.000184577 0.005071796 9 6 -0.000926693 0.001280886 -0.001579654 10 6 -0.000588231 -0.000403269 -0.000469533 11 6 0.001453525 -0.002182334 0.000220087 12 6 0.005993561 0.004796926 -0.001569780 13 1 -0.000568053 -0.002143687 0.002626634 14 1 0.000817341 -0.000883749 0.002919213 15 1 0.000826191 0.001341178 0.002721144 16 1 0.001078177 0.002933372 0.001018236 17 1 0.002586282 0.002207208 0.001029369 18 6 0.015941846 -0.017070690 0.003696143 19 6 -0.003144216 0.003127659 -0.005318254 20 6 -0.001531170 -0.001314851 -0.000465841 21 6 0.001129797 -0.000682075 0.000046673 22 6 0.000985589 0.001026783 -0.000267944 23 6 -0.000768529 0.000508678 0.004653437 24 1 -0.000933643 0.002106317 -0.002169033 25 1 -0.001007462 0.002890659 -0.000696886 26 1 -0.002135384 0.001830007 0.001164223 27 1 -0.002436740 -0.000354002 0.001789357 28 1 -0.001186384 -0.001528079 0.002441230 29 6 0.002545524 0.007541599 -0.001778834 30 8 -0.000648639 -0.003833269 0.001601570 31 6 -0.001053568 0.000991541 0.001720072 32 6 -0.001165378 0.005261950 -0.001750223 33 6 0.002134758 -0.001143630 0.001526100 34 6 0.000264873 0.000682695 0.000407956 35 6 0.000467927 0.001747958 0.000486533 36 6 0.000342377 -0.004127805 0.000734253 37 1 0.000052772 0.002879232 -0.002170690 38 1 -0.002355358 0.001638375 -0.000986878 39 1 -0.002904331 -0.000856089 -0.000718560 40 1 -0.001502182 -0.002593915 0.000341937 41 1 0.001052709 -0.003915910 -0.000713341 42 6 0.005831569 -0.002669324 0.018714917 43 6 -0.001587824 -0.007413449 -0.004611273 44 6 0.002483725 0.000921449 0.000707085 45 6 0.000357199 -0.000146229 0.000682490 46 6 -0.003209746 -0.001393912 0.001585891 47 6 -0.001545005 0.009394144 0.000076879 48 1 -0.001427602 -0.001726548 -0.002561990 49 1 -0.002083932 -0.001100630 -0.002354140 50 1 -0.001004828 0.000350778 -0.002895030 51 1 0.000604079 0.002061961 -0.002435159 52 1 -0.000095628 0.003835781 -0.002633728 53 6 -0.015521290 0.000737230 0.011327124 54 6 0.003387899 0.007263854 -0.001844734 55 6 -0.002316200 -0.001089556 -0.001052753 56 6 -0.000550946 0.000290509 0.000511781 57 6 0.001294869 0.000371407 0.002510513 58 6 0.002008125 -0.008712572 0.000368074 59 1 0.001963138 0.002414119 -0.000238700 60 1 0.002893621 0.001482321 -0.000104105 61 1 0.002680647 -0.000153465 -0.001553096 62 1 0.001087432 -0.001735683 -0.002345992 63 1 0.001680913 -0.003285396 -0.002377115 64 6 -0.002108805 -0.005957535 -0.001088953 65 6 -0.001149881 -0.003661780 -0.000652128 66 6 -0.001095395 0.002243776 0.000765876 67 6 -0.000756133 0.000308125 0.000105011 68 6 -0.000981591 -0.000647501 -0.000209554 69 6 0.002661502 0.004419007 0.000588277 70 1 -0.001154639 -0.002184453 -0.002606051 71 1 0.000759460 -0.002777697 -0.000411523 72 1 0.002608885 -0.001533869 0.000662521 73 1 0.002610144 0.000812642 0.001415585 74 1 0.001704535 0.003024579 0.000241433 ------------------------------------------------------------------- Cartesian Forces: Max 0.036424187 RMS 0.006109915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017997002 RMS 0.002847725 Search for a local minimum. Step number 3 out of a maximum of 442 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00459 0.00479 0.00575 0.01202 0.01432 Eigenvalues --- 0.01556 0.01764 0.01835 0.01876 0.02094 Eigenvalues --- 0.02518 0.02703 0.02710 0.02734 0.02747 Eigenvalues --- 0.02756 0.02763 0.02776 0.02779 0.02785 Eigenvalues --- 0.02789 0.02791 0.02792 0.02795 0.02804 Eigenvalues --- 0.02807 0.02809 0.02811 0.02815 0.02815 Eigenvalues --- 0.02822 0.02823 0.02825 0.02825 0.02826 Eigenvalues --- 0.02830 0.02838 0.02843 0.02843 0.02845 Eigenvalues --- 0.02845 0.02846 0.02850 0.02863 0.02864 Eigenvalues --- 0.02864 0.02864 0.02864 0.02865 0.02866 Eigenvalues --- 0.02866 0.02867 0.02867 0.02871 0.02871 Eigenvalues --- 0.02871 0.02871 0.02872 0.02872 0.02876 Eigenvalues --- 0.02876 0.02878 0.02878 0.02879 0.02880 Eigenvalues --- 0.02887 0.02890 0.03990 0.04295 0.05669 Eigenvalues --- 0.06427 0.08482 0.10098 0.14668 0.15325 Eigenvalues --- 0.15936 0.15957 0.15964 0.15966 0.15969 Eigenvalues --- 0.15970 0.15984 0.15987 0.15994 0.15995 Eigenvalues --- 0.15996 0.15996 0.15997 0.15997 0.15998 Eigenvalues --- 0.15998 0.15998 0.15998 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.18172 0.20035 0.21546 0.21995 0.21995 Eigenvalues --- 0.21997 0.21999 0.21999 0.22000 0.22000 Eigenvalues --- 0.22000 0.22001 0.22002 0.22003 0.22003 Eigenvalues --- 0.23384 0.23446 0.23452 0.23455 0.23458 Eigenvalues --- 0.23484 0.23988 0.24816 0.24867 0.24928 Eigenvalues --- 0.24965 0.24976 0.24981 0.24988 0.25002 Eigenvalues --- 0.25710 0.26165 0.26595 0.27426 0.28420 Eigenvalues --- 0.29187 0.30214 0.30909 0.33158 0.33189 Eigenvalues --- 0.33206 0.33220 0.33225 0.33231 0.33236 Eigenvalues --- 0.33239 0.33243 0.33262 0.33279 0.33291 Eigenvalues --- 0.33294 0.33298 0.33301 0.33305 0.33311 Eigenvalues --- 0.33315 0.33320 0.33331 0.33347 0.33368 Eigenvalues --- 0.33378 0.33396 0.33411 0.33549 0.33633 Eigenvalues --- 0.33769 0.33782 0.33929 0.45246 0.48334 Eigenvalues --- 0.50065 0.50118 0.50188 0.50243 0.50261 Eigenvalues --- 0.50305 0.50501 0.50511 0.50578 0.50597 Eigenvalues --- 0.50643 0.50692 0.51938 0.54254 0.54392 Eigenvalues --- 0.54902 0.55547 0.55640 0.55743 0.55768 Eigenvalues --- 0.55799 0.55975 0.56388 0.56424 0.56451 Eigenvalues --- 0.56456 0.56487 0.56599 0.56653 0.56677 Eigenvalues --- 0.56687 0.56732 0.56751 0.57026 0.57030 Eigenvalues --- 0.57037 0.57063 0.57173 0.57210 0.58801 Eigenvalues --- 1.01010 RFO step: Lambda=-2.16152060D-02 EMin= 4.58563271D-03 Quartic linear search produced a step of -0.01468. Iteration 1 RMS(Cart)= 0.11746609 RMS(Int)= 0.00258997 Iteration 2 RMS(Cart)= 0.00694421 RMS(Int)= 0.00037145 Iteration 3 RMS(Cart)= 0.00001329 RMS(Int)= 0.00037141 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94800 0.00009 -0.00044 -0.00244 -0.00293 2.94507 R2 2.92981 0.00032 -0.00045 0.00106 0.00113 2.93094 R3 2.93086 0.00268 -0.00039 0.02270 0.02196 2.95282 R4 2.89398 -0.00465 -0.00017 -0.01385 -0.01402 2.87996 R5 2.61160 -0.01800 -0.00049 -0.03429 -0.03516 2.57644 R6 2.76924 0.00378 -0.00199 0.00928 0.00729 2.77653 R7 2.95236 -0.00226 -0.00045 -0.00668 -0.00733 2.94503 R8 2.77678 0.00306 -0.00204 0.00812 0.00608 2.78285 R9 2.99270 -0.00175 -0.00055 -0.01296 -0.01343 2.97927 R10 2.90541 0.00272 -0.00032 0.02534 0.02449 2.92990 R11 2.87156 -0.00447 -0.00009 -0.01316 -0.01325 2.85831 R12 2.65287 -0.01740 -0.00065 -0.03942 -0.03909 2.61379 R13 2.77279 0.00708 -0.00208 0.01500 0.01292 2.78571 R14 2.78184 0.00715 -0.00210 0.01532 0.01322 2.79505 R15 2.66883 -0.00676 -0.00116 -0.01012 -0.01123 2.65759 R16 2.67378 -0.00514 -0.00118 -0.00735 -0.00848 2.66530 R17 2.64178 -0.00274 -0.00098 -0.00325 -0.00422 2.63755 R18 2.05217 -0.00025 0.00023 -0.00109 -0.00085 2.05132 R19 2.63730 -0.00124 -0.00098 -0.00044 -0.00146 2.63583 R20 2.06205 -0.00307 0.00023 -0.00896 -0.00873 2.05332 R21 2.64185 -0.00097 -0.00102 0.00014 -0.00094 2.64091 R22 2.06223 -0.00314 0.00022 -0.00915 -0.00892 2.05331 R23 2.63725 -0.00301 -0.00094 -0.00361 -0.00457 2.63268 R24 2.06162 -0.00299 0.00023 -0.00872 -0.00849 2.05313 R25 2.05692 -0.00216 0.00025 -0.00643 -0.00618 2.05073 R26 2.67069 -0.00513 -0.00117 -0.00734 -0.00848 2.66221 R27 2.67002 -0.00599 -0.00119 -0.00877 -0.00991 2.66011 R28 2.63793 -0.00322 -0.00095 -0.00399 -0.00495 2.63298 R29 2.05661 -0.00209 0.00026 -0.00625 -0.00599 2.05062 R30 2.64172 -0.00111 -0.00102 -0.00010 -0.00116 2.64056 R31 2.06130 -0.00292 0.00022 -0.00851 -0.00828 2.05302 R32 2.63760 -0.00117 -0.00098 -0.00028 -0.00129 2.63631 R33 2.06211 -0.00304 0.00022 -0.00884 -0.00862 2.05349 R34 2.64158 -0.00294 -0.00099 -0.00352 -0.00451 2.63707 R35 2.06181 -0.00296 0.00022 -0.00862 -0.00840 2.05341 R36 2.05793 -0.00156 0.00024 -0.00476 -0.00452 2.05342 R37 2.27419 -0.00403 0.00008 -0.00395 -0.00387 2.27032 R38 2.65188 -0.00090 -0.00100 0.00008 -0.00093 2.65096 R39 2.65785 -0.00219 -0.00102 -0.00215 -0.00318 2.65467 R40 2.64361 -0.00170 -0.00100 -0.00138 -0.00237 2.64123 R41 2.05594 -0.00317 0.00022 -0.00912 -0.00890 2.04704 R42 2.64116 -0.00265 -0.00101 -0.00309 -0.00409 2.63707 R43 2.06174 -0.00293 0.00023 -0.00858 -0.00835 2.05339 R44 2.64306 -0.00196 -0.00103 -0.00196 -0.00298 2.64007 R45 2.06257 -0.00309 0.00023 -0.00901 -0.00878 2.05379 R46 2.63662 -0.00206 -0.00094 -0.00214 -0.00308 2.63354 R47 2.06146 -0.00298 0.00023 -0.00869 -0.00846 2.05300 R48 2.05841 -0.00324 0.00025 -0.00945 -0.00920 2.04921 R49 2.68091 -0.00639 -0.00120 -0.00959 -0.01076 2.67016 R50 2.67582 -0.00595 -0.00121 -0.00869 -0.00986 2.66596 R51 2.63320 -0.00259 -0.00090 -0.00304 -0.00394 2.62926 R52 2.05474 -0.00110 0.00028 -0.00353 -0.00326 2.05149 R53 2.64295 -0.00111 -0.00104 -0.00010 -0.00118 2.64176 R54 2.06202 -0.00305 0.00024 -0.00893 -0.00869 2.05333 R55 2.63672 -0.00076 -0.00099 0.00043 -0.00060 2.63611 R56 2.06233 -0.00308 0.00021 -0.00890 -0.00870 2.05364 R57 2.64210 -0.00289 -0.00099 -0.00341 -0.00440 2.63770 R58 2.06142 -0.00299 0.00024 -0.00874 -0.00850 2.05292 R59 2.04695 -0.00052 0.00026 -0.00187 -0.00161 2.04535 R60 2.67790 -0.00632 -0.00120 -0.00944 -0.01060 2.66730 R61 2.67302 -0.00586 -0.00118 -0.00857 -0.00972 2.66330 R62 2.63364 -0.00253 -0.00090 -0.00296 -0.00385 2.62979 R63 2.05495 -0.00114 0.00027 -0.00363 -0.00336 2.05160 R64 2.64374 -0.00150 -0.00105 -0.00074 -0.00183 2.64192 R65 2.06164 -0.00293 0.00022 -0.00853 -0.00831 2.05333 R66 2.63762 -0.00077 -0.00099 0.00042 -0.00062 2.63700 R67 2.06228 -0.00310 0.00022 -0.00900 -0.00878 2.05350 R68 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-0.00845 -0.00844 -0.00262 D90 3.13967 -0.00032 0.00001 -0.00583 -0.00586 3.13381 D91 3.13640 0.00004 0.00001 0.00085 0.00088 3.13728 D92 -0.01293 0.00016 -0.00000 0.00346 0.00346 -0.00947 D93 0.00036 0.00023 -0.00004 0.00459 0.00447 0.00483 D94 3.10006 0.00018 0.00000 0.00462 0.00455 3.10461 D95 -3.13352 0.00010 -0.00003 0.00193 0.00187 -3.13165 D96 -0.03383 0.00005 0.00002 0.00196 0.00195 -0.03187 D97 3.13100 0.00124 -0.00009 0.02559 0.02558 -3.12661 D98 -0.05853 0.00159 -0.00005 0.03168 0.03169 -0.02684 D99 0.03001 -0.00043 0.00000 -0.00948 -0.00961 0.02040 D100 3.12367 -0.00008 0.00004 -0.00339 -0.00350 3.12017 D101 -3.12650 -0.00110 0.00005 -0.02276 -0.02278 3.13390 D102 -0.05511 -0.00004 0.00006 -0.00249 -0.00262 -0.05772 D103 -0.02492 0.00055 -0.00003 0.01182 0.01189 -0.01302 D104 3.04648 0.00162 -0.00003 0.03209 0.03206 3.07854 D105 -0.01526 0.00000 0.00003 -0.00031 -0.00028 -0.01554 D106 3.12132 0.00017 0.00002 0.00323 0.00325 3.12457 D107 -3.10994 -0.00023 -0.00001 -0.00568 -0.00573 -3.11567 D108 0.02664 -0.00006 -0.00002 -0.00214 -0.00220 0.02443 D109 -0.00613 0.00046 -0.00003 0.00872 0.00868 0.00255 D110 -3.13465 -0.00003 -0.00001 -0.00073 -0.00075 -3.13539 D111 3.14050 0.00029 -0.00002 0.00518 0.00515 -3.13754 D112 0.01198 -0.00019 0.00000 -0.00426 -0.00428 0.00770 D113 0.01120 -0.00032 0.00001 -0.00638 -0.00637 0.00483 D114 -3.10707 -0.00090 0.00003 -0.01803 -0.01804 -3.12511 D115 3.13972 0.00016 -0.00001 0.00307 0.00306 -3.14041 D116 0.02145 -0.00041 0.00001 -0.00859 -0.00861 0.01283 D117 0.00487 -0.00025 0.00002 -0.00433 -0.00426 0.00061 D118 -3.06735 -0.00114 0.00001 -0.02348 -0.02355 -3.09090 D119 3.12319 0.00035 -0.00000 0.00743 0.00745 3.13064 D120 0.05096 -0.00054 -0.00001 -0.01172 -0.01184 0.03912 D121 3.12888 -0.00072 0.00003 -0.01447 -0.01445 3.11443 D122 -0.00247 -0.00117 0.00006 -0.02335 -0.02327 -0.02573 D123 0.04222 -0.00078 0.00005 -0.01644 -0.01642 0.02580 D124 -3.08912 -0.00124 0.00007 -0.02532 -0.02524 -3.11436 D125 -3.13276 0.00092 -0.00006 0.01772 0.01767 -3.11509 D126 -0.00351 0.00074 -0.00003 0.01403 0.01402 0.01052 D127 -0.04610 0.00094 -0.00006 0.01950 0.01946 -0.02663 D128 3.08316 0.00076 -0.00003 0.01581 0.01582 3.09898 D129 -0.01106 0.00022 -0.00001 0.00407 0.00401 -0.00704 D130 3.13866 -0.00003 0.00000 -0.00072 -0.00074 3.13792 D131 3.12049 0.00064 -0.00003 0.01266 0.01264 3.13313 D132 -0.01298 0.00039 -0.00002 0.00788 0.00789 -0.00509 D133 -0.01769 0.00031 -0.00002 0.00616 0.00613 -0.01156 D134 -3.13941 -0.00021 0.00001 -0.00412 -0.00410 3.13968 D135 3.11576 0.00055 -0.00003 0.01092 0.01088 3.12665 D136 -0.00596 0.00003 -0.00000 0.00064 0.00065 -0.00530 D137 0.01397 -0.00017 0.00001 -0.00322 -0.00319 0.01079 D138 -3.11720 -0.00039 0.00002 -0.00779 -0.00775 -3.12495 D139 3.13570 0.00035 -0.00002 0.00705 0.00704 -3.14045 D140 0.00452 0.00013 -0.00001 0.00248 0.00248 0.00700 D141 0.01859 -0.00050 0.00003 -0.01006 -0.00999 0.00860 D142 -3.11085 -0.00031 0.00001 -0.00633 -0.00629 -3.11714 D143 -3.13339 -0.00027 0.00002 -0.00546 -0.00542 -3.13881 D144 0.02036 -0.00008 -0.00001 -0.00173 -0.00172 0.01864 D145 3.11656 0.00051 0.00001 0.00986 0.00979 3.12635 D146 0.04325 -0.00058 0.00001 -0.00991 -0.00977 0.03348 D147 0.00291 -0.00040 -0.00001 -0.00828 -0.00837 -0.00546 D148 -3.07041 -0.00148 -0.00001 -0.02805 -0.02793 -3.09834 D149 -3.12141 -0.00042 -0.00000 -0.00972 -0.00991 -3.13132 D150 0.10508 -0.00129 -0.00002 -0.02541 -0.02550 0.07958 D151 -0.00859 0.00038 0.00003 0.00848 0.00863 0.00004 D152 -3.06529 -0.00049 0.00001 -0.00722 -0.00696 -3.07225 D153 0.00337 0.00013 -0.00001 0.00195 0.00184 0.00521 D154 -3.12058 -0.00021 0.00000 -0.00472 -0.00478 -3.12536 D155 3.07890 0.00089 0.00001 0.01947 0.01959 3.09849 D156 -0.04505 0.00055 0.00001 0.01280 0.01296 -0.03208 D157 -0.00420 0.00022 0.00001 0.00480 0.00484 0.00063 D158 3.13591 0.00008 -0.00000 0.00203 0.00207 3.13798 D159 3.11970 0.00054 0.00000 0.01137 0.01140 3.13110 D160 -0.02337 0.00040 -0.00001 0.00859 0.00863 -0.01473 D161 -0.00133 -0.00026 0.00001 -0.00471 -0.00467 -0.00600 D162 3.12005 0.00013 -0.00001 0.00327 0.00332 3.12337 D163 -3.14144 -0.00012 0.00002 -0.00194 -0.00190 3.13984 D164 -0.02007 0.00027 -0.00001 0.00604 0.00609 -0.01398 D165 0.00807 -0.00008 -0.00003 -0.00232 -0.00238 0.00569 D166 3.06810 0.00049 0.00000 0.01131 0.01139 3.07949 D167 -3.11334 -0.00051 -0.00000 -0.01047 -0.01046 -3.12380 D168 -0.05332 0.00007 0.00003 0.00316 0.00330 -0.05001 D169 3.10696 0.00098 -0.00001 0.01894 0.01878 3.12573 D170 0.03651 -0.00027 0.00001 -0.00387 -0.00376 0.03276 D171 -0.00385 -0.00023 -0.00002 -0.00475 -0.00486 -0.00871 D172 -3.07429 -0.00147 -0.00001 -0.02756 -0.02739 -3.10168 D173 -3.11696 -0.00071 0.00001 -0.01577 -0.01602 -3.13298 D174 0.09745 -0.00157 0.00001 -0.03185 -0.03199 0.06546 D175 -0.00606 0.00032 0.00003 0.00723 0.00740 0.00134 D176 -3.07483 -0.00054 0.00003 -0.00885 -0.00857 -3.08340 D177 0.00874 -0.00003 0.00000 -0.00101 -0.00109 0.00765 D178 -3.11407 -0.00037 0.00001 -0.00771 -0.00775 -3.12182 D179 3.08143 0.00089 0.00000 0.01948 0.01961 3.10104 D180 -0.04138 0.00055 0.00001 0.01277 0.01295 -0.02843 D181 -0.00361 0.00020 0.00001 0.00458 0.00465 0.00104 D182 3.14137 0.00007 -0.00000 0.00182 0.00186 -3.13995 D183 3.11916 0.00052 0.00000 0.01118 0.01125 3.13041 D184 -0.01904 0.00039 -0.00001 0.00842 0.00846 -0.01058 D185 -0.00602 -0.00014 -0.00000 -0.00233 -0.00229 -0.00831 D186 3.12142 0.00023 -0.00002 0.00474 0.00474 3.12616 D187 3.13218 -0.00001 0.00001 0.00044 0.00050 3.13268 D188 -0.02357 0.00035 -0.00001 0.00750 0.00753 -0.01603 D189 0.01114 -0.00016 -0.00002 -0.00392 -0.00400 0.00714 D190 3.08201 0.00050 -0.00001 0.01071 0.01072 3.09274 D191 -3.11633 -0.00054 0.00000 -0.01106 -0.01106 -3.12740 D192 -0.04546 0.00012 0.00002 0.00357 0.00366 -0.04180 D193 3.10639 -0.00005 0.00000 0.00138 0.00141 3.10780 D194 -0.00841 -0.00028 0.00000 -0.00284 -0.00280 -0.01121 D195 0.04339 -0.00066 0.00004 -0.01520 -0.01519 0.02821 D196 -3.07140 -0.00089 0.00004 -0.01942 -0.01939 -3.09080 D197 -3.11156 -0.00001 0.00001 -0.00195 -0.00194 -3.11350 D198 0.01529 0.00033 -0.00001 0.00456 0.00454 0.01983 D199 -0.04302 0.00057 -0.00004 0.01354 0.01354 -0.02948 D200 3.08382 0.00091 -0.00005 0.02006 0.02002 3.10385 D201 -0.01463 0.00036 -0.00002 0.00769 0.00765 -0.00699 D202 -3.13905 -0.00002 -0.00000 -0.00006 -0.00006 -3.13911 D203 3.10087 0.00054 -0.00002 0.01155 0.01154 3.11241 D204 -0.02355 0.00016 -0.00000 0.00381 0.00383 -0.01972 D205 -0.01609 0.00010 -0.00001 0.00228 0.00226 -0.01383 D206 -3.13265 -0.00039 0.00002 -0.00778 -0.00776 -3.14041 D207 3.10830 0.00047 -0.00002 0.00995 0.00993 3.11823 D208 -0.00826 -0.00002 0.00000 -0.00011 -0.00009 -0.00835 D209 0.01651 -0.00018 0.00001 -0.00391 -0.00389 0.01262 D210 -3.11229 -0.00046 0.00003 -0.00956 -0.00953 -3.12183 D211 3.13311 0.00030 -0.00002 0.00611 0.00610 3.13921 D212 0.00431 0.00002 -0.00000 0.00046 0.00046 0.00476 D213 0.01380 -0.00020 0.00001 -0.00440 -0.00436 0.00944 D214 -3.11326 -0.00052 0.00003 -0.01073 -0.01069 -3.12395 D215 -3.14053 0.00008 -0.00000 0.00128 0.00128 -3.13924 D216 0.01559 -0.00024 0.00001 -0.00506 -0.00505 0.01054 Item Value Threshold Converged? Maximum Force 0.017997 0.000450 NO RMS Force 0.002848 0.000300 NO Maximum Displacement 0.501613 0.001800 NO RMS Displacement 0.119072 0.001200 NO Predicted change in Energy=-1.432813D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C43H30O Framework group C1[X(C43H30O)] Deg. of freedom 216 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 -1.217094 0.256949 0.542537 2 6 0 -0.992535 -1.162677 -0.059995 3 6 0 0.325349 -1.491312 0.058442 4 6 0 1.061084 -0.287314 0.720123 5 6 0 0.901888 0.923251 -0.277237 6 6 0 -0.435239 1.273121 -0.330192 7 6 0 -0.855386 2.657563 -0.637545 8 6 0 -0.771490 3.195214 -1.934341 9 6 0 -1.131909 4.517616 -2.197826 10 6 0 -1.589626 5.341267 -1.169419 11 6 0 -1.680720 4.824933 0.126009 12 6 0 -1.322742 3.504470 0.388909 13 1 0 -1.371329 3.142799 1.410914 14 1 0 -2.027998 5.452383 0.942172 15 1 0 -1.873164 6.370267 -1.372854 16 1 0 -1.063462 4.896517 -3.213888 17 1 0 -0.464499 2.560128 -2.759420 18 6 0 1.981368 1.836473 -0.694157 19 6 0 2.809537 2.487086 0.241522 20 6 0 3.812651 3.360120 -0.174289 21 6 0 4.031127 3.595371 -1.534230 22 6 0 3.231158 2.948492 -2.476476 23 6 0 2.220766 2.080912 -2.059613 24 1 0 1.636624 1.547461 -2.804565 25 1 0 3.397002 3.107831 -3.538475 26 1 0 4.818383 4.272653 -1.854142 27 1 0 4.425030 3.859429 0.571345 28 1 0 2.645047 2.340958 1.304126 29 6 0 -0.097326 0.195312 1.630619 30 8 0 -0.125926 0.515361 2.788253 31 6 0 2.432788 -0.532776 1.308341 32 6 0 2.591861 -0.766638 2.682360 33 6 0 3.854686 -1.025602 3.222474 34 6 0 4.980457 -1.063997 2.398751 35 6 0 4.831056 -0.854662 1.025560 36 6 0 3.571311 -0.597423 0.487959 37 1 0 3.473682 -0.460510 -0.583320 38 1 0 5.695347 -0.896673 0.368670 39 1 0 5.962339 -1.263668 2.819721 40 1 0 3.953780 -1.200391 4.290344 41 1 0 1.730137 -0.749197 3.338526 42 6 0 1.000244 -2.644922 -0.559879 43 6 0 0.641619 -3.039343 -1.868446 44 6 0 1.259903 -4.110367 -2.505995 45 6 0 2.261567 -4.837094 -1.855738 46 6 0 2.629014 -4.471864 -0.560543 47 6 0 2.012904 -3.393343 0.076237 48 1 0 2.287336 -3.181799 1.101624 49 1 0 3.393031 -5.033058 -0.029968 50 1 0 2.743447 -5.676075 -2.350613 51 1 0 0.963807 -4.370246 -3.518634 52 1 0 -0.103953 -2.468853 -2.413599 53 6 0 -2.071609 -2.008828 -0.587630 54 6 0 -2.084332 -3.398363 -0.340066 55 6 0 -3.107409 -4.213172 -0.815476 56 6 0 -4.154201 -3.669534 -1.565946 57 6 0 -4.157774 -2.299744 -1.832259 58 6 0 -3.136188 -1.483959 -1.347545 59 1 0 -3.145855 -0.433569 -1.611782 60 1 0 -4.954100 -1.859242 -2.425599 61 1 0 -4.954081 -4.305167 -1.936081 62 1 0 -3.091553 -5.275626 -0.588346 63 1 0 -1.305016 -3.841847 0.272015 64 6 0 -2.623513 0.493267 1.079877 65 6 0 -3.570450 1.340552 0.486685 66 6 0 -4.854136 1.473028 1.019223 67 6 0 -5.224405 0.753026 2.155597 68 6 0 -4.301157 -0.113275 2.742858 69 6 0 -3.020755 -0.243169 2.206358 70 1 0 -2.325764 -0.935472 2.670597 71 1 0 -4.576839 -0.696271 3.617244 72 1 0 -6.223711 0.854469 2.570431 73 1 0 -5.567142 2.135630 0.536086 74 1 0 -3.323168 1.892367 -0.412159 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0928698 0.0857329 0.0595863 Standard basis: 6-31G(d) (6D, 7F) There are 720 symmetry adapted cartesian basis functions of A symmetry. There are 720 symmetry adapted basis functions of A symmetry. 720 basis functions, 1352 primitive gaussians, 720 cartesian basis functions 148 alpha electrons 148 beta electrons nuclear repulsion energy 5094.7917444954 Hartrees. NAtoms= 74 NActive= 74 NUniq= 74 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T 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= 720 RedAO= T EigKep= 3.72D-04 NBF= 720 NBsUse= 720 1.00D-06 EigRej= -1.00D+00 NBFU= 720 Initial guess from the checkpoint file: "/scratch/webmo-5066/610412/Gau-6467.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999987 -0.002186 -0.002208 -0.004067 Ang= -0.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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= 2001 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1731.80086728 A.U. after 13 cycles NFock= 13 Conv=0.91D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=T 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 -0.010952228 -0.000180692 0.008357808 2 6 0.006286580 0.005731023 -0.003307537 3 6 -0.002315981 -0.005529078 -0.007552526 4 6 0.000356015 -0.015620687 0.009103860 5 6 -0.012399118 0.012703429 -0.013736046 6 6 0.021134693 0.009838291 -0.001822266 7 6 -0.009863021 -0.008176348 -0.003952792 8 6 -0.004197334 0.001160095 0.002763245 9 6 -0.000590844 0.000942032 -0.001083160 10 6 0.000340332 0.000529164 0.001139117 11 6 0.000307521 -0.001196455 0.000351677 12 6 0.004358841 0.000137071 0.000340722 13 1 -0.000907441 0.000654662 0.001614377 14 1 0.000032910 -0.000010924 -0.000265977 15 1 0.000035004 0.000009471 -0.000031200 16 1 0.000185076 -0.000215106 -0.000114887 17 1 0.000970016 0.000912612 -0.000282550 18 6 0.008711305 -0.007978255 0.004622513 19 6 -0.003318619 0.000392416 -0.002084287 20 6 -0.000494475 -0.001013277 0.000126499 21 6 -0.000592568 0.000627498 0.000276517 22 6 0.000816758 0.001029125 -0.000308011 23 6 0.001222942 0.001463030 0.003294209 24 1 -0.000271583 0.000567141 -0.000806862 25 1 -0.000149402 -0.000199608 -0.000204293 26 1 0.000021776 0.000019225 0.000011040 27 1 0.000197326 -0.000021301 -0.000131859 28 1 -0.000189394 0.000727130 0.001449922 29 6 0.001370412 0.005574617 -0.001786104 30 8 -0.000932816 -0.001223434 0.000567137 31 6 -0.000759292 0.001036234 0.000543115 32 6 0.001172062 0.001787662 0.000037076 33 6 0.000159006 -0.001309455 0.000779421 34 6 -0.000945430 -0.000227217 -0.000013700 35 6 0.000022685 0.001449843 -0.000072586 36 6 -0.000577295 -0.000203545 0.000523819 37 1 -0.000370593 -0.000333145 -0.000804593 38 1 0.000073623 -0.000152872 0.000097149 39 1 0.000069620 -0.000040256 -0.000047756 40 1 -0.000038044 0.000188693 -0.000135011 41 1 0.000037831 -0.000861691 -0.001067855 42 6 0.004075283 -0.001590933 0.009644268 43 6 0.002909652 -0.004793090 -0.002999576 44 6 0.001665310 0.000765780 0.000386042 45 6 -0.000651150 0.000358821 -0.001285610 46 6 -0.001555967 -0.000666816 0.000653701 47 6 -0.004012264 0.003680590 -0.000085887 48 1 0.000896483 -0.000793423 -0.002777469 49 1 0.000376593 -0.000044414 0.000076456 50 1 0.000123902 -0.000070927 -0.000081537 51 1 -0.000141528 -0.000006038 0.000266455 52 1 -0.000081813 0.001635123 -0.000501785 53 6 -0.008776410 0.000815031 0.004650168 54 6 -0.000569999 0.005085404 -0.002864681 55 6 -0.001168391 -0.000841579 -0.000819787 56 6 0.001160914 -0.000182984 -0.000615885 57 6 0.000559768 0.000385594 0.001678186 58 6 0.003333843 -0.003299060 0.001181708 59 1 0.000617386 0.001174786 -0.002299918 60 1 -0.000352790 0.000119610 -0.000142788 61 1 -0.000031462 0.000019310 -0.000053762 62 1 -0.000023490 -0.000075440 0.000257001 63 1 0.000351057 -0.001306196 -0.000720386 64 6 0.001469762 -0.003312666 -0.000289905 65 6 -0.000092917 -0.001573571 0.001263145 66 6 -0.000125523 0.001618739 0.000730671 67 6 0.000511556 -0.000791115 0.000194243 68 6 -0.000089539 -0.000974830 0.000048939 69 6 0.000130278 0.001952284 -0.000497681 70 1 0.000507946 -0.000266179 -0.000714584 71 1 0.000041307 0.000180918 -0.000023696 72 1 0.000017486 -0.000019657 -0.000172064 73 1 0.000044747 -0.000208794 -0.000100578 74 1 0.000863110 0.000038601 -0.000370769 ------------------------------------------------------------------- Cartesian Forces: Max 0.021134693 RMS 0.003448604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006780062 RMS 0.001570481 Search for a local minimum. Step number 4 out of a maximum of 442 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.50D-02 DEPred=-1.43D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 5.56D-01 DXNew= 8.4853D-01 1.6680D+00 Trust test= 1.05D+00 RLast= 5.56D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00463 0.00478 0.00574 0.01162 0.01368 Eigenvalues --- 0.01434 0.01598 0.01842 0.01883 0.02019 Eigenvalues --- 0.02168 0.02331 0.02704 0.02712 0.02749 Eigenvalues --- 0.02750 0.02759 0.02771 0.02779 0.02784 Eigenvalues --- 0.02789 0.02791 0.02793 0.02802 0.02804 Eigenvalues --- 0.02806 0.02811 0.02815 0.02815 0.02819 Eigenvalues --- 0.02822 0.02822 0.02823 0.02824 0.02826 Eigenvalues --- 0.02834 0.02842 0.02843 0.02844 0.02845 Eigenvalues --- 0.02845 0.02849 0.02862 0.02863 0.02864 Eigenvalues --- 0.02864 0.02864 0.02865 0.02866 0.02866 Eigenvalues --- 0.02866 0.02867 0.02870 0.02870 0.02871 Eigenvalues --- 0.02871 0.02872 0.02872 0.02875 0.02876 Eigenvalues --- 0.02877 0.02877 0.02879 0.02880 0.02887 Eigenvalues --- 0.02890 0.02966 0.04026 0.04353 0.05518 Eigenvalues --- 0.06400 0.08317 0.09364 0.15012 0.15321 Eigenvalues --- 0.15709 0.15972 0.15980 0.15982 0.15983 Eigenvalues --- 0.15984 0.15988 0.15989 0.15996 0.15998 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16042 Eigenvalues --- 0.19278 0.21071 0.21628 0.21998 0.21998 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.22001 0.22001 0.22002 0.22003 0.22074 Eigenvalues --- 0.23157 0.23460 0.23465 0.23466 0.23467 Eigenvalues --- 0.23478 0.24399 0.24737 0.24922 0.24956 Eigenvalues --- 0.24970 0.24986 0.24993 0.25000 0.25436 Eigenvalues --- 0.26334 0.26463 0.27367 0.28294 0.29133 Eigenvalues --- 0.30078 0.30691 0.31489 0.33184 0.33203 Eigenvalues --- 0.33218 0.33224 0.33230 0.33236 0.33238 Eigenvalues --- 0.33243 0.33258 0.33273 0.33290 0.33294 Eigenvalues --- 0.33298 0.33301 0.33304 0.33310 0.33314 Eigenvalues --- 0.33319 0.33328 0.33346 0.33366 0.33375 Eigenvalues --- 0.33388 0.33405 0.33539 0.33626 0.33729 Eigenvalues --- 0.33781 0.33901 0.36490 0.45049 0.47631 Eigenvalues --- 0.50128 0.50188 0.50257 0.50258 0.50276 Eigenvalues --- 0.50357 0.50393 0.50479 0.50500 0.50504 Eigenvalues --- 0.50541 0.50605 0.53346 0.54287 0.54445 Eigenvalues --- 0.54899 0.55543 0.55639 0.55732 0.55766 Eigenvalues --- 0.55792 0.55971 0.56295 0.56397 0.56441 Eigenvalues --- 0.56457 0.56463 0.56493 0.56651 0.56677 Eigenvalues --- 0.56689 0.56727 0.56752 0.57025 0.57029 Eigenvalues --- 0.57034 0.57064 0.57172 0.57210 0.57987 Eigenvalues --- 1.00959 RFO step: Lambda=-1.46756886D-02 EMin= 4.62629410D-03 Quartic linear search produced a step of 0.70927. Iteration 1 RMS(Cart)= 0.15447769 RMS(Int)= 0.00493734 Iteration 2 RMS(Cart)= 0.01534896 RMS(Int)= 0.00094831 Iteration 3 RMS(Cart)= 0.00011451 RMS(Int)= 0.00094626 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00094626 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94507 -0.00367 -0.00208 -0.02023 -0.02232 2.92275 R2 2.93094 -0.00053 0.00080 -0.00194 -0.00023 2.93071 R3 2.95282 0.00100 0.01557 0.00509 0.01911 2.97192 R4 2.87996 -0.00413 -0.00994 -0.01664 -0.02658 2.85337 R5 2.57644 -0.00127 -0.02494 0.00352 -0.02141 2.55503 R6 2.77653 0.00424 0.00517 0.00661 0.01178 2.78831 R7 2.94503 -0.00434 -0.00520 -0.01764 -0.02282 2.92220 R8 2.78285 0.00446 0.00431 0.00738 0.01169 2.79455 R9 2.97927 -0.00370 -0.00953 -0.02585 -0.03486 2.94441 R10 2.92990 0.00237 0.01737 0.01425 0.02981 2.95971 R11 2.85831 -0.00080 -0.00940 -0.00103 -0.01043 2.84789 R12 2.61379 -0.00557 -0.02772 -0.01479 -0.04028 2.57351 R13 2.78571 0.00452 0.00916 0.00590 0.01506 2.80077 R14 2.79505 0.00475 0.00937 0.00656 0.01594 2.81099 R15 2.65759 -0.00237 -0.00797 -0.00582 -0.01370 2.64389 R16 2.66530 -0.00257 -0.00601 -0.00703 -0.01298 2.65232 R17 2.63755 0.00012 -0.00300 -0.00037 -0.00335 2.63421 R18 2.05132 -0.00064 -0.00060 -0.00206 -0.00267 2.04865 R19 2.63583 -0.00062 -0.00104 -0.00265 -0.00375 2.63208 R20 2.05332 0.00019 -0.00619 0.00307 -0.00312 2.05020 R21 2.64091 -0.00055 -0.00067 -0.00269 -0.00344 2.63747 R22 2.05331 0.00001 -0.00633 0.00235 -0.00398 2.04933 R23 2.63268 -0.00022 -0.00324 -0.00117 -0.00444 2.62825 R24 2.05313 0.00022 -0.00602 0.00313 -0.00289 2.05024 R25 2.05073 0.00045 -0.00438 0.00365 -0.00073 2.05000 R26 2.66221 -0.00240 -0.00601 -0.00654 -0.01250 2.64971 R27 2.66011 -0.00232 -0.00703 -0.00600 -0.01297 2.64714 R28 2.63298 -0.00015 -0.00351 -0.00090 -0.00443 2.62855 R29 2.05062 0.00032 -0.00425 0.00312 -0.00113 2.04950 R30 2.64056 -0.00065 -0.00082 -0.00287 -0.00375 2.63681 R31 2.05302 0.00021 -0.00588 0.00307 -0.00281 2.05021 R32 2.63631 -0.00041 -0.00091 -0.00216 -0.00312 2.63319 R33 2.05349 -0.00000 -0.00611 0.00220 -0.00391 2.04958 R34 2.63707 -0.00019 -0.00320 -0.00113 -0.00431 2.63276 R35 2.05341 0.00015 -0.00596 0.00282 -0.00314 2.05027 R36 2.05342 -0.00051 -0.00320 -0.00075 -0.00396 2.04946 R37 2.27032 -0.00148 -0.00275 -0.00124 -0.00398 2.26634 R38 2.65096 0.00064 -0.00066 0.00037 -0.00030 2.65066 R39 2.65467 -0.00081 -0.00226 -0.00299 -0.00527 2.64940 R40 2.64123 -0.00050 -0.00168 -0.00237 -0.00404 2.63719 R41 2.04704 -0.00025 -0.00631 0.00121 -0.00510 2.04194 R42 2.63707 -0.00076 -0.00290 -0.00283 -0.00571 2.63136 R43 2.05339 0.00019 -0.00592 0.00300 -0.00292 2.05047 R44 2.64007 -0.00084 -0.00212 -0.00330 -0.00540 2.63467 R45 2.05379 0.00005 -0.00623 0.00247 -0.00375 2.05004 R46 2.63354 -0.00006 -0.00218 -0.00105 -0.00325 2.63029 R47 2.05300 0.00019 -0.00600 0.00299 -0.00301 2.04999 R48 2.04921 0.00023 -0.00652 0.00339 -0.00314 2.04608 R49 2.67016 -0.00208 -0.00763 -0.00528 -0.01283 2.65732 R50 2.66596 -0.00334 -0.00699 -0.00881 -0.01571 2.65024 R51 2.62926 0.00018 -0.00280 -0.00007 -0.00287 2.62639 R52 2.05149 -0.00061 -0.00231 -0.00139 -0.00370 2.04778 R53 2.64176 -0.00065 -0.00084 -0.00284 -0.00376 2.63800 R54 2.05333 0.00021 -0.00616 0.00317 -0.00299 2.05034 R55 2.63611 -0.00061 -0.00043 -0.00290 -0.00341 2.63270 R56 2.05364 -0.00003 -0.00617 0.00210 -0.00407 2.04956 R57 2.63770 -0.00029 -0.00312 -0.00154 -0.00465 2.63305 R58 2.05292 0.00030 -0.00603 0.00348 -0.00255 2.05037 R59 2.04535 0.00120 -0.00114 0.00582 0.00469 2.05003 R60 2.66730 -0.00196 -0.00752 -0.00498 -0.01243 2.65487 R61 2.66330 -0.00285 -0.00689 -0.00745 -0.01427 2.64903 R62 2.62979 -0.00003 -0.00273 -0.00068 -0.00342 2.62637 R63 2.05160 -0.00061 -0.00238 -0.00139 -0.00377 2.04783 R64 2.64192 -0.00062 -0.00130 -0.00270 -0.00407 2.63785 R65 2.05333 0.00017 -0.00590 0.00287 -0.00302 2.05031 R66 2.63700 -0.00063 -0.00044 -0.00293 -0.00343 2.63357 R67 2.05350 -0.00000 -0.00623 0.00223 -0.00400 2.04950 R68 2.63486 0.00005 -0.00321 -0.00055 -0.00376 2.63110 R69 2.05297 0.00026 -0.00610 0.00336 -0.00274 2.05023 R70 2.04688 0.00115 -0.00249 0.00604 0.00354 2.05042 R71 2.64997 -0.00098 -0.00279 -0.00329 -0.00609 2.64388 R72 2.65175 0.00055 -0.00067 0.00015 -0.00052 2.65123 R73 2.63818 -0.00004 -0.00174 -0.00122 -0.00297 2.63521 R74 2.04717 0.00007 -0.00590 0.00249 -0.00342 2.04375 R75 2.63673 -0.00078 -0.00235 -0.00303 -0.00537 2.63135 R76 2.05350 0.00013 -0.00595 0.00270 -0.00325 2.05025 R77 2.63733 -0.00020 -0.00218 -0.00153 -0.00370 2.63363 R78 2.05363 0.00004 -0.00618 0.00240 -0.00378 2.04985 R79 2.63489 -0.00061 -0.00254 -0.00231 -0.00485 2.63004 R80 2.05315 0.00017 -0.00577 0.00285 -0.00292 2.05022 R81 2.05086 -0.00016 -0.00660 0.00171 -0.00489 2.04597 A1 1.88244 0.00080 0.00209 0.01360 0.01541 1.89785 A2 1.70120 0.00031 -0.00995 -0.00252 -0.01256 1.68864 A3 1.99384 -0.00011 0.01291 -0.00278 0.01022 2.00406 A4 1.62725 -0.00073 -0.01822 0.00204 -0.01493 1.61232 A5 2.16761 -0.00124 -0.01252 -0.02268 -0.03504 2.13257 A6 2.00637 0.00129 0.02194 0.01866 0.03941 2.04578 A7 1.90209 0.00034 0.00755 -0.00318 0.00360 1.90568 A8 2.16230 -0.00611 0.02149 -0.03824 -0.01654 2.14576 A9 2.21716 0.00584 -0.02860 0.04244 0.01405 2.23121 A10 1.88284 0.00006 0.01098 0.00109 0.01119 1.89403 A11 2.20849 0.00634 -0.02513 0.04654 0.02162 2.23011 A12 2.17380 -0.00641 0.01367 -0.03996 -0.02632 2.14748 A13 1.85141 0.00137 0.01875 0.00558 0.02393 1.87534 A14 1.70832 0.00059 -0.01602 0.00799 -0.00761 1.70072 A15 2.05768 -0.00172 -0.00366 -0.01659 -0.02050 2.03718 A16 1.62787 -0.00044 -0.01091 0.00161 -0.00845 1.61941 A17 2.05127 0.00044 0.01005 0.00080 0.01066 2.06193 A18 2.09407 0.00015 -0.00084 0.00559 0.00374 2.09781 A19 1.89237 0.00126 0.00408 0.00029 0.00320 1.89557 A20 2.19033 -0.00678 0.02168 -0.02847 -0.01561 2.17472 A21 2.14169 0.00640 0.00463 0.05762 0.05474 2.19643 A22 1.87555 0.00026 0.01597 0.00351 0.01815 1.89369 A23 2.19813 -0.00510 0.02348 -0.02366 -0.00964 2.18849 A24 2.11686 0.00604 0.00197 0.05417 0.04812 2.16498 A25 2.13236 0.00080 -0.01607 0.00959 -0.00671 2.12565 A26 2.10011 -0.00324 -0.00215 -0.01708 -0.01947 2.08064 A27 2.05024 0.00244 0.01788 0.00785 0.02578 2.07602 A28 2.11869 -0.00129 -0.01022 -0.00501 -0.01523 2.10346 A29 2.08757 -0.00020 -0.00587 -0.00063 -0.00675 2.08082 A30 2.07586 0.00151 0.01692 0.00616 0.02285 2.09870 A31 2.10022 -0.00025 0.00010 -0.00086 -0.00079 2.09943 A32 2.08364 0.00020 -0.00419 0.00252 -0.00174 2.08190 A33 2.09927 0.00006 0.00426 -0.00161 0.00259 2.10186 A34 2.07906 0.00046 0.00281 0.00321 0.00593 2.08499 A35 2.10228 -0.00021 -0.00146 -0.00137 -0.00280 2.09948 A36 2.10184 -0.00025 -0.00131 -0.00185 -0.00313 2.09872 A37 2.10408 -0.00037 0.00120 -0.00228 -0.00114 2.10294 A38 2.09878 0.00005 0.00347 -0.00140 0.00209 2.10087 A39 2.08031 0.00032 -0.00465 0.00369 -0.00094 2.07937 A40 2.11407 -0.00099 -0.01173 -0.00295 -0.01461 2.09947 A41 2.09451 -0.00092 -0.00405 -0.00688 -0.01101 2.08350 A42 2.07385 0.00192 0.01578 0.01034 0.02605 2.09989 A43 2.12791 -0.00358 -0.00619 -0.01781 -0.02424 2.10367 A44 2.10186 0.00153 -0.00754 0.01096 0.00317 2.10504 A45 2.05340 0.00205 0.01423 0.00680 0.02104 2.07444 A46 2.11110 -0.00067 -0.00877 -0.00193 -0.01065 2.10044 A47 2.09333 -0.00077 -0.00374 -0.00545 -0.00929 2.08404 A48 2.07801 0.00146 0.01267 0.00787 0.02044 2.09845 A49 2.10425 -0.00043 0.00088 -0.00246 -0.00161 2.10263 A50 2.08170 0.00032 -0.00390 0.00331 -0.00058 2.08113 A51 2.09723 0.00011 0.00302 -0.00084 0.00218 2.09942 A52 2.08245 0.00021 0.00160 0.00204 0.00357 2.08602 A53 2.09987 -0.00012 -0.00085 -0.00117 -0.00200 2.09787 A54 2.10087 -0.00009 -0.00070 -0.00088 -0.00156 2.09930 A55 2.09636 0.00000 0.00058 0.00052 0.00108 2.09744 A56 2.09971 -0.00003 0.00309 -0.00159 0.00145 2.10116 A57 2.08705 0.00003 -0.00354 0.00111 -0.00247 2.08459 A58 2.11866 -0.00116 -0.00836 -0.00509 -0.01344 2.10522 A59 2.08098 0.00002 -0.00362 0.00076 -0.00305 2.07792 A60 2.08248 0.00116 0.01269 0.00476 0.01727 2.09976 A61 1.71002 -0.00271 0.00013 -0.01606 -0.01632 1.69370 A62 2.26974 0.00068 -0.00072 0.00391 0.00330 2.27304 A63 2.30039 0.00203 -0.00009 0.01206 0.01209 2.31249 A64 2.10690 0.00175 -0.00472 0.01120 0.00651 2.11341 A65 2.11221 -0.00207 -0.00083 -0.01194 -0.01274 2.09947 A66 2.06283 0.00031 0.00562 0.00043 0.00598 2.06881 A67 2.10812 -0.00050 -0.00411 -0.00115 -0.00534 2.10279 A68 2.09487 -0.00030 -0.00502 -0.00156 -0.00660 2.08827 A69 2.08019 0.00080 0.00916 0.00271 0.01186 2.09205 A70 2.10120 0.00017 0.00096 0.00062 0.00158 2.10278 A71 2.08515 -0.00021 -0.00327 -0.00034 -0.00362 2.08153 A72 2.09683 0.00004 0.00233 -0.00028 0.00204 2.09887 A73 2.08266 0.00021 0.00068 0.00052 0.00117 2.08382 A74 2.10047 -0.00007 -0.00042 0.00011 -0.00034 2.10013 A75 2.10002 -0.00014 -0.00016 -0.00059 -0.00079 2.09923 A76 2.09843 0.00014 0.00166 0.00000 0.00162 2.10006 A77 2.09838 -0.00002 0.00150 -0.00037 0.00115 2.09952 A78 2.08636 -0.00013 -0.00315 0.00038 -0.00276 2.08360 A79 2.11276 -0.00033 -0.00438 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-0.00013 -0.00122 -0.00388 -0.00507 0.01357 D145 3.12635 -0.00013 0.00694 -0.00611 0.00067 3.12702 D146 0.03348 -0.00082 -0.00693 -0.02392 -0.03052 0.00296 D147 -0.00546 0.00047 -0.00594 0.01907 0.01322 0.00776 D148 -3.09834 -0.00022 -0.01981 0.00127 -0.01796 -3.11630 D149 -3.13132 0.00010 -0.00703 0.00715 -0.00004 -3.13136 D150 0.07958 -0.00083 -0.01808 -0.01916 -0.03693 0.04265 D151 0.00004 -0.00047 0.00612 -0.01891 -0.01275 -0.01271 D152 -3.07225 -0.00141 -0.00493 -0.04521 -0.04963 -3.12188 D153 0.00521 -0.00018 0.00131 -0.00696 -0.00572 -0.00051 D154 -3.12536 -0.00032 -0.00339 -0.01010 -0.01359 -3.13895 D155 3.09849 0.00044 0.01389 0.01042 0.02478 3.12327 D156 -0.03208 0.00029 0.00919 0.00727 0.01690 -0.01518 D157 0.00063 -0.00014 0.00343 -0.00607 -0.00254 -0.00190 D158 3.13798 0.00013 0.00147 0.00389 0.00544 -3.13977 D159 3.13110 0.00001 0.00809 -0.00287 0.00540 3.13651 D160 -0.01473 0.00027 0.00612 0.00710 0.01338 -0.00136 D161 -0.00600 0.00013 -0.00331 0.00617 0.00290 -0.00310 D162 3.12337 0.00053 0.00236 0.01753 0.02000 -3.13981 D163 3.13984 -0.00013 -0.00135 -0.00381 -0.00508 3.13476 D164 -0.01398 0.00026 0.00432 0.00755 0.01203 -0.00195 D165 0.00569 0.00018 -0.00169 0.00673 0.00484 0.01054 D166 3.07949 0.00096 0.00808 0.03162 0.04009 3.11957 D167 -3.12380 -0.00021 -0.00742 -0.00448 -0.01206 -3.13586 D168 -0.05001 0.00057 0.00234 0.02041 0.02319 -0.02683 D169 3.12573 0.00017 0.01332 0.00068 0.01384 3.13958 D170 0.03276 -0.00056 -0.00266 -0.01720 -0.01944 0.01331 D171 -0.00871 0.00061 -0.00345 0.02263 0.01921 0.01050 D172 -3.10168 -0.00012 -0.01943 0.00474 -0.01408 -3.11576 D173 -3.13298 -0.00013 -0.01136 0.00103 -0.01046 3.13975 D174 0.06546 -0.00089 -0.02269 -0.01976 -0.04229 0.02317 D175 0.00134 -0.00055 0.00525 -0.02110 -0.01578 -0.01444 D176 -3.08340 -0.00131 -0.00608 -0.04189 -0.04762 -3.13102 D177 0.00765 -0.00028 -0.00077 -0.00938 -0.01013 -0.00248 D178 -3.12182 -0.00040 -0.00550 -0.01155 -0.01708 -3.13890 D179 3.10104 0.00038 0.01391 0.00807 0.02252 3.12356 D180 -0.02843 0.00026 0.00919 0.00591 0.01557 -0.01286 D181 0.00104 -0.00015 0.00330 -0.00632 -0.00285 -0.00181 D182 -3.13995 0.00010 0.00132 0.00314 0.00452 -3.13543 D183 3.13041 -0.00003 0.00798 -0.00411 0.00415 3.13456 D184 -0.01058 0.00022 0.00600 0.00536 0.01152 0.00094 D185 -0.00831 0.00020 -0.00162 0.00780 0.00618 -0.00214 D186 3.12616 0.00054 0.00336 0.01713 0.02050 -3.13652 D187 3.13268 -0.00005 0.00036 -0.00167 -0.00120 3.13148 D188 -0.01603 0.00028 0.00534 0.00767 0.01312 -0.00291 D189 0.00714 0.00016 -0.00284 0.00633 0.00327 0.01041 D190 3.09274 0.00083 0.00761 0.02630 0.03414 3.12687 D191 -3.12740 -0.00017 -0.00785 -0.00289 -0.01091 -3.13830 D192 -0.04180 0.00050 0.00260 0.01708 0.01996 -0.02184 D193 3.10780 -0.00015 0.00100 -0.00707 -0.00610 3.10171 D194 -0.01121 -0.00035 -0.00199 -0.01205 -0.01401 -0.02522 D195 0.02821 -0.00028 -0.01077 -0.00512 -0.01594 0.01227 D196 -3.09080 -0.00047 -0.01376 -0.01011 -0.02386 -3.11466 D197 -3.11350 0.00024 -0.00138 0.00689 0.00547 -3.10802 D198 0.01983 0.00049 0.00322 0.01354 0.01667 0.03650 D199 -0.02948 0.00023 0.00961 0.00432 0.01401 -0.01547 D200 3.10385 0.00047 0.01420 0.01097 0.02521 3.12905 D201 -0.00699 0.00016 0.00542 0.00271 0.00808 0.00109 D202 -3.13911 -0.00003 -0.00004 -0.00109 -0.00114 -3.14026 D203 3.11241 0.00034 0.00818 0.00754 0.01571 3.12812 D204 -0.01972 0.00015 0.00271 0.00374 0.00649 -0.01323 D205 -0.01383 0.00003 0.00160 0.00074 0.00233 -0.01150 D206 -3.14041 -0.00018 -0.00551 -0.00332 -0.00883 3.13395 D207 3.11823 0.00022 0.00704 0.00456 0.01161 3.12984 D208 -0.00835 0.00001 -0.00006 0.00050 0.00046 -0.00789 D209 0.01262 -0.00009 -0.00276 -0.00155 -0.00429 0.00833 D210 -3.12183 -0.00022 -0.00676 -0.00471 -0.01147 -3.13330 D211 3.13921 0.00012 0.00433 0.00250 0.00685 -3.13713 D212 0.00476 -0.00001 0.00032 -0.00066 -0.00033 0.00443 D213 0.00944 -0.00006 -0.00309 -0.00111 -0.00415 0.00529 D214 -3.12395 -0.00030 -0.00758 -0.00767 -0.01527 -3.13922 D215 -3.13924 0.00007 0.00091 0.00203 0.00297 -3.13627 D216 0.01054 -0.00017 -0.00358 -0.00453 -0.00814 0.00240 Item Value Threshold Converged? Maximum Force 0.006780 0.000450 NO RMS Force 0.001570 0.000300 NO Maximum Displacement 0.778345 0.001800 NO RMS Displacement 0.156295 0.001200 NO Predicted change in Energy=-1.148761D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C43H30O Framework group C1[X(C43H30O)] Deg. of freedom 216 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 -1.236172 0.055888 0.631119 2 6 0 -0.791697 -1.271549 -0.026522 3 6 0 0.555365 -1.369341 0.036215 4 6 0 1.105458 -0.118493 0.760105 5 6 0 0.742301 1.122180 -0.109701 6 6 0 -0.613849 1.236288 -0.159166 7 6 0 -1.331100 2.474693 -0.564867 8 6 0 -1.427205 2.865379 -1.904856 9 6 0 -2.051399 4.063034 -2.250017 10 6 0 -2.587769 4.885747 -1.262369 11 6 0 -2.496680 4.500569 0.076021 12 6 0 -1.881032 3.303400 0.425469 13 1 0 -1.798671 3.013838 1.467674 14 1 0 -2.905739 5.132104 0.857641 15 1 0 -3.071162 5.818703 -1.530641 16 1 0 -2.112004 4.347916 -3.295107 17 1 0 -1.027851 2.215824 -2.675480 18 6 0 1.716301 2.137234 -0.576190 19 6 0 2.419992 2.925605 0.345415 20 6 0 3.305841 3.902363 -0.097318 21 6 0 3.520904 4.096295 -1.462276 22 6 0 2.836612 3.306653 -2.384142 23 6 0 1.941301 2.333843 -1.944758 24 1 0 1.426290 1.701233 -2.659438 25 1 0 2.995025 3.443711 -3.448682 26 1 0 4.216314 4.855901 -1.802478 27 1 0 3.831680 4.510395 0.631277 28 1 0 2.251104 2.782349 1.407111 29 6 0 -0.107402 0.107352 1.724980 30 8 0 -0.175686 0.348149 2.897864 31 6 0 2.504753 -0.215105 1.311288 32 6 0 2.731508 -0.493422 2.667239 33 6 0 4.031922 -0.640157 3.151933 34 6 0 5.123017 -0.516163 2.295736 35 6 0 4.905852 -0.247488 0.945008 36 6 0 3.610711 -0.097596 0.457671 37 1 0 3.454476 0.097274 -0.595864 38 1 0 5.744949 -0.154381 0.263790 39 1 0 6.133049 -0.625790 2.676103 40 1 0 4.184764 -0.850004 4.205482 41 1 0 1.892441 -0.582331 3.342259 42 6 0 1.424191 -2.358368 -0.637469 43 6 0 1.255887 -2.600973 -2.012316 44 6 0 2.068580 -3.511851 -2.676726 45 6 0 3.066926 -4.200030 -1.985024 46 6 0 3.242407 -3.963556 -0.623334 47 6 0 2.435263 -3.047417 0.047955 48 1 0 2.566945 -2.885979 1.112593 49 1 0 4.014257 -4.487875 -0.069639 50 1 0 3.702191 -4.909585 -2.503955 51 1 0 1.920237 -3.679462 -3.738380 52 1 0 0.491307 -2.052840 -2.550130 53 6 0 -1.745913 -2.253705 -0.576043 54 6 0 -1.622130 -3.617212 -0.260987 55 6 0 -2.519601 -4.546195 -0.773940 56 6 0 -3.560171 -4.135161 -1.608672 57 6 0 -3.693585 -2.783869 -1.922363 58 6 0 -2.799744 -1.848935 -1.407103 59 1 0 -2.902315 -0.800531 -1.667157 60 1 0 -4.499492 -2.446960 -2.565857 61 1 0 -4.263076 -4.860597 -2.003530 62 1 0 -2.405688 -5.593587 -0.514774 63 1 0 -0.823831 -3.932575 0.400522 64 6 0 -2.666791 0.076421 1.113640 65 6 0 -3.700186 0.750948 0.454443 66 6 0 -5.009054 0.688210 0.931451 67 6 0 -5.309971 -0.047239 2.074905 68 6 0 -4.290574 -0.733372 2.732421 69 6 0 -2.984493 -0.674643 2.255258 70 1 0 -2.203552 -1.214771 2.775446 71 1 0 -4.507739 -1.317754 3.620346 72 1 0 -6.327832 -0.088405 2.447616 73 1 0 -5.791524 1.219832 0.400204 74 1 0 -3.490490 1.317600 -0.442547 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0961086 0.0841642 0.0603595 Standard basis: 6-31G(d) (6D, 7F) There are 720 symmetry adapted cartesian basis functions of A symmetry. There are 720 symmetry adapted basis functions of A symmetry. 720 basis functions, 1352 primitive gaussians, 720 cartesian basis functions 148 alpha electrons 148 beta electrons nuclear repulsion energy 5107.4889278575 Hartrees. NAtoms= 74 NActive= 74 NUniq= 74 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T 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= 720 RedAO= T EigKep= 3.21D-04 NBF= 720 NBsUse= 720 1.00D-06 EigRej= -1.00D+00 NBFU= 720 Initial guess from the checkpoint file: "/scratch/webmo-5066/610412/Gau-6467.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.997010 -0.008384 0.001186 -0.076810 Ang= -8.86 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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= 2001 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1731.81022514 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=T 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 -0.000939598 -0.002545788 0.004171327 2 6 -0.003473027 0.001105655 -0.000971336 3 6 0.003780475 -0.004111474 0.000112750 4 6 -0.001546310 -0.003969889 0.000767360 5 6 -0.001021709 0.002465321 -0.002146642 6 6 0.002783548 0.001365218 -0.004687274 7 6 0.001963515 0.000929659 0.004493950 8 6 -0.001384357 0.001218499 0.001063240 9 6 -0.000677557 -0.001587063 0.000196165 10 6 0.000134749 -0.000025482 0.000238964 11 6 -0.000599559 0.001628471 -0.001329023 12 6 0.003165963 -0.001926780 -0.000621397 13 1 -0.000474230 0.000750716 -0.000471103 14 1 -0.000342346 -0.000065545 -0.001581593 15 1 -0.000384077 -0.000809636 -0.001192534 16 1 -0.000633177 -0.001404395 -0.000473491 17 1 0.000607619 -0.001205806 0.000523664 18 6 -0.002758181 0.001405953 0.001723897 19 6 -0.001735606 -0.000508049 -0.001449118 20 6 0.001717145 0.000677053 -0.000574802 21 6 -0.000249783 0.000130535 -0.000160001 22 6 0.000151825 -0.001248788 0.000467840 23 6 0.000113626 0.000840034 0.000858028 24 1 -0.000886403 -0.001014152 0.000132075 25 1 0.000433374 -0.001428913 0.000247988 26 1 0.000928429 -0.000979883 -0.000492312 27 1 0.001216346 -0.000173921 -0.000883193 28 1 0.000637548 0.000750708 -0.000193649 29 6 -0.000038177 0.002499983 -0.000997785 30 8 0.000266952 0.000964251 0.000875931 31 6 0.000249669 0.001355964 -0.001992507 32 6 0.000787257 -0.001745214 0.000076699 33 6 -0.000762125 0.001112795 -0.000611261 34 6 0.000401549 -0.000321054 0.000038392 35 6 0.000500637 -0.001035162 0.000042167 36 6 -0.000134688 0.001112810 0.000659291 37 1 0.000242252 -0.001123758 0.000415565 38 1 0.001083648 -0.000793741 0.000547499 39 1 0.001325368 0.000397047 0.000524980 40 1 0.000713505 0.001257720 -0.000102022 41 1 -0.000791477 0.001469295 -0.000872575 42 6 -0.002058317 0.001263585 -0.001942748 43 6 0.001504971 0.001541869 -0.002140662 44 6 -0.000080407 -0.001161373 0.001541354 45 6 -0.000683722 -0.000790477 -0.000589642 46 6 0.001641238 0.002047435 -0.000255868 47 6 -0.002288170 0.001667117 0.002045647 48 1 0.000734548 -0.000705282 0.000744906 49 1 0.000798919 0.000392328 0.001466158 50 1 0.000425717 -0.000286380 0.001390766 51 1 -0.000082436 -0.001035747 0.001286109 52 1 -0.001523064 -0.000714083 0.000251581 53 6 0.002955016 0.000239842 -0.000606739 54 6 0.000311512 -0.000936970 -0.002065349 55 6 -0.000645894 0.000686744 0.001542817 56 6 0.000653204 0.000671811 0.000083207 57 6 -0.001028292 -0.001252146 -0.001253510 58 6 0.000411283 -0.001855112 0.001461114 59 1 -0.000799819 0.000145113 0.000465173 60 1 -0.001465545 -0.000710077 0.000348740 61 1 -0.001208143 -0.000053030 0.000858323 62 1 -0.000750568 0.000711831 0.001206441 63 1 0.000804109 0.000583931 0.001047346 64 6 0.003409830 0.002086165 -0.002116529 65 6 -0.001191683 0.000509457 0.001290459 66 6 -0.000314811 -0.000905318 -0.000406084 67 6 -0.000211747 -0.000071875 -0.000369555 68 6 0.000184841 0.000896694 0.000290325 69 6 -0.000624162 -0.000439726 -0.000952901 70 1 0.000893656 0.000845750 0.000295992 71 1 -0.000463529 0.001336522 0.000043705 72 1 -0.001272212 0.000655463 -0.000381443 73 1 -0.001279099 -0.000478214 -0.000648307 74 1 -0.001129837 -0.000299040 -0.000304978 ------------------------------------------------------------------- Cartesian Forces: Max 0.004687274 RMS 0.001335108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006366851 RMS 0.001255252 Search for a local minimum. Step number 5 out of a maximum of 442 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -9.36D-03 DEPred=-1.15D-02 R= 8.15D-01 TightC=F SS= 1.41D+00 RLast= 8.53D-01 DXNew= 1.4270D+00 2.5600D+00 Trust test= 8.15D-01 RLast= 8.53D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00452 0.00471 0.00568 0.01244 0.01338 Eigenvalues --- 0.01406 0.01540 0.01854 0.01890 0.01935 Eigenvalues --- 0.02002 0.02227 0.02704 0.02718 0.02749 Eigenvalues --- 0.02752 0.02767 0.02774 0.02779 0.02787 Eigenvalues --- 0.02790 0.02791 0.02798 0.02803 0.02803 Eigenvalues --- 0.02804 0.02812 0.02815 0.02816 0.02819 Eigenvalues --- 0.02821 0.02822 0.02822 0.02824 0.02831 Eigenvalues --- 0.02839 0.02842 0.02843 0.02844 0.02845 Eigenvalues --- 0.02845 0.02849 0.02863 0.02863 0.02864 Eigenvalues --- 0.02864 0.02864 0.02865 0.02866 0.02866 Eigenvalues --- 0.02867 0.02867 0.02870 0.02870 0.02871 Eigenvalues --- 0.02871 0.02872 0.02875 0.02876 0.02876 Eigenvalues --- 0.02877 0.02879 0.02879 0.02885 0.02888 Eigenvalues --- 0.02890 0.02968 0.04185 0.04469 0.05488 Eigenvalues --- 0.06383 0.08278 0.09397 0.15064 0.15530 Eigenvalues --- 0.15907 0.15993 0.15995 0.15995 0.15996 Eigenvalues --- 0.15997 0.15998 0.15998 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16016 0.16150 Eigenvalues --- 0.19942 0.21942 0.21999 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22001 0.22033 0.22298 0.23137 Eigenvalues --- 0.23465 0.23474 0.23476 0.23480 0.23522 Eigenvalues --- 0.24201 0.24624 0.24675 0.24932 0.24960 Eigenvalues --- 0.24975 0.24992 0.24997 0.25016 0.25348 Eigenvalues --- 0.26269 0.26577 0.27338 0.28312 0.29162 Eigenvalues --- 0.30114 0.30982 0.33183 0.33202 0.33218 Eigenvalues --- 0.33223 0.33230 0.33235 0.33236 0.33243 Eigenvalues --- 0.33250 0.33261 0.33274 0.33290 0.33294 Eigenvalues --- 0.33298 0.33302 0.33309 0.33310 0.33315 Eigenvalues --- 0.33319 0.33330 0.33348 0.33372 0.33381 Eigenvalues --- 0.33404 0.33523 0.33559 0.33685 0.33743 Eigenvalues --- 0.33831 0.33904 0.39966 0.44921 0.47511 Eigenvalues --- 0.50158 0.50242 0.50261 0.50293 0.50315 Eigenvalues --- 0.50400 0.50406 0.50421 0.50444 0.50471 Eigenvalues --- 0.50503 0.50652 0.53330 0.54283 0.54426 Eigenvalues --- 0.54905 0.55545 0.55647 0.55753 0.55774 Eigenvalues --- 0.55841 0.55979 0.56388 0.56431 0.56458 Eigenvalues --- 0.56462 0.56490 0.56556 0.56652 0.56678 Eigenvalues --- 0.56688 0.56729 0.56753 0.57029 0.57030 Eigenvalues --- 0.57036 0.57065 0.57187 0.57222 0.58985 Eigenvalues --- 1.00962 RFO step: Lambda=-5.26063007D-03 EMin= 4.52461588D-03 Quartic linear search produced a step of 0.11156. Iteration 1 RMS(Cart)= 0.10002944 RMS(Int)= 0.00203694 Iteration 2 RMS(Cart)= 0.00402853 RMS(Int)= 0.00019130 Iteration 3 RMS(Cart)= 0.00000740 RMS(Int)= 0.00019128 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92275 0.00238 -0.00249 0.00609 0.00362 2.92637 R2 2.93071 0.00371 -0.00003 0.00955 0.00981 2.94052 R3 2.97192 0.00216 0.00213 0.00753 0.00936 2.98128 R4 2.85337 0.00458 -0.00297 0.01106 0.00809 2.86147 R5 2.55503 0.00234 -0.00239 0.00547 0.00301 2.55804 R6 2.78831 0.00230 0.00131 0.00563 0.00695 2.79526 R7 2.92220 0.00309 -0.00255 0.00580 0.00318 2.92539 R8 2.79455 0.00254 0.00130 0.00621 0.00752 2.80206 R9 2.94441 0.00086 -0.00389 -0.00110 -0.00503 2.93937 R10 2.95971 0.00207 0.00333 0.00660 0.00978 2.96949 R11 2.84789 0.00364 -0.00116 0.01107 0.00991 2.85780 R12 2.57351 -0.00073 -0.00449 -0.00609 -0.01022 2.56328 R13 2.80077 0.00081 0.00168 0.00291 0.00459 2.80536 R14 2.81099 0.00020 0.00178 0.00191 0.00369 2.81468 R15 2.64389 0.00270 -0.00153 0.00301 0.00149 2.64538 R16 2.65232 0.00266 -0.00145 0.00279 0.00135 2.65367 R17 2.63421 0.00285 -0.00037 0.00461 0.00423 2.63844 R18 2.04865 0.00104 -0.00030 0.00286 0.00256 2.05121 R19 2.63208 0.00143 -0.00042 0.00158 0.00115 2.63323 R20 2.05020 0.00145 -0.00035 0.00498 0.00463 2.05483 R21 2.63747 0.00156 -0.00038 0.00177 0.00139 2.63886 R22 2.04933 0.00149 -0.00044 0.00494 0.00450 2.05382 R23 2.62825 0.00239 -0.00049 0.00353 0.00304 2.63129 R24 2.05024 0.00140 -0.00032 0.00488 0.00455 2.05479 R25 2.05000 0.00066 -0.00008 0.00281 0.00273 2.05273 R26 2.64971 0.00263 -0.00139 0.00284 0.00145 2.65116 R27 2.64714 0.00248 -0.00145 0.00260 0.00115 2.64829 R28 2.62855 0.00265 -0.00049 0.00407 0.00358 2.63213 R29 2.04950 0.00080 -0.00013 0.00316 0.00303 2.05253 R30 2.63681 0.00135 -0.00042 0.00137 0.00095 2.63776 R31 2.05021 0.00137 -0.00031 0.00475 0.00444 2.05465 R32 2.63319 0.00148 -0.00035 0.00175 0.00139 2.63458 R33 2.04958 0.00144 -0.00044 0.00474 0.00430 2.05388 R34 2.63276 0.00264 -0.00048 0.00402 0.00354 2.63630 R35 2.05027 0.00141 -0.00035 0.00480 0.00445 2.05472 R36 2.04946 0.00101 -0.00044 0.00299 0.00254 2.05200 R37 2.26634 0.00034 -0.00044 -0.00008 -0.00052 2.26581 R38 2.65066 0.00131 -0.00003 0.00205 0.00202 2.65268 R39 2.64940 0.00226 -0.00059 0.00306 0.00247 2.65187 R40 2.63719 0.00144 -0.00045 0.00163 0.00118 2.63837 R41 2.04194 0.00183 -0.00057 0.00567 0.00510 2.04705 R42 2.63136 0.00193 -0.00064 0.00239 0.00175 2.63311 R43 2.05047 0.00142 -0.00033 0.00489 0.00457 2.05504 R44 2.63467 0.00141 -0.00060 0.00145 0.00085 2.63552 R45 2.05004 0.00146 -0.00042 0.00489 0.00448 2.05451 R46 2.63029 0.00189 -0.00036 0.00280 0.00244 2.63273 R47 2.04999 0.00142 -0.00034 0.00489 0.00455 2.05455 R48 2.04608 0.00104 -0.00035 0.00380 0.00346 2.04953 R49 2.65732 0.00130 -0.00143 0.00057 -0.00084 2.65648 R50 2.65024 0.00333 -0.00175 0.00357 0.00183 2.65208 R51 2.62639 0.00329 -0.00032 0.00543 0.00511 2.63150 R52 2.04778 0.00134 -0.00041 0.00391 0.00350 2.05128 R53 2.63800 0.00055 -0.00042 -0.00004 -0.00048 2.63752 R54 2.05034 0.00146 -0.00033 0.00505 0.00472 2.05506 R55 2.63270 0.00164 -0.00038 0.00193 0.00153 2.63423 R56 2.04956 0.00148 -0.00045 0.00483 0.00438 2.05394 R57 2.63305 0.00198 -0.00052 0.00278 0.00226 2.63531 R58 2.05037 0.00141 -0.00028 0.00498 0.00470 2.05506 R59 2.05003 -0.00065 0.00052 -0.00048 0.00004 2.05007 R60 2.65487 0.00162 -0.00139 0.00124 -0.00013 2.65474 R61 2.64903 0.00322 -0.00159 0.00369 0.00211 2.65114 R62 2.62637 0.00307 -0.00038 0.00491 0.00453 2.63090 R63 2.04783 0.00121 -0.00042 0.00351 0.00309 2.05092 R64 2.63785 0.00075 -0.00045 0.00029 -0.00017 2.63768 R65 2.05031 0.00142 -0.00034 0.00484 0.00450 2.05481 R66 2.63357 0.00156 -0.00038 0.00176 0.00136 2.63493 R67 2.04950 0.00148 -0.00045 0.00487 0.00443 2.05393 R68 2.63110 0.00217 -0.00042 0.00333 0.00291 2.63401 R69 2.05023 0.00146 -0.00031 0.00509 0.00478 2.05501 R70 2.05042 -0.00049 0.00040 -0.00007 0.00033 2.05075 R71 2.64388 0.00317 -0.00068 0.00473 0.00405 2.64794 R72 2.65123 0.00212 -0.00006 0.00365 0.00360 2.65482 R73 2.63521 0.00191 -0.00033 0.00279 0.00246 2.63767 R74 2.04375 0.00021 -0.00038 0.00111 0.00073 2.04448 R75 2.63135 0.00114 -0.00060 0.00089 0.00028 2.63164 R76 2.05025 0.00145 -0.00036 0.00491 0.00455 2.05479 R77 2.63363 0.00137 -0.00041 0.00161 0.00119 2.63482 R78 2.04985 0.00147 -0.00042 0.00491 0.00449 2.05434 R79 2.63004 0.00201 -0.00054 0.00265 0.00211 2.63215 R80 2.05022 0.00138 -0.00033 0.00473 0.00440 2.05462 R81 2.04597 0.00123 -0.00055 0.00399 0.00344 2.04941 A1 1.89785 -0.00099 0.00172 -0.00466 -0.00302 1.89483 A2 1.68864 0.00026 -0.00140 -0.00141 -0.00281 1.68583 A3 2.00406 0.00032 0.00114 0.00772 0.00880 2.01286 A4 1.61232 -0.00020 -0.00167 -0.00185 -0.00321 1.60911 A5 2.13257 0.00166 -0.00391 0.01325 0.00914 2.14170 A6 2.04578 -0.00155 0.00440 -0.01960 -0.01526 2.03051 A7 1.90568 -0.00000 0.00040 0.00200 0.00235 1.90803 A8 2.14576 0.00541 -0.00185 0.01347 0.01164 2.15739 A9 2.23121 -0.00542 0.00157 -0.01548 -0.01391 2.21731 A10 1.89403 -0.00024 0.00125 -0.00031 0.00065 1.89468 A11 2.23011 -0.00603 0.00241 -0.01502 -0.01275 2.21736 A12 2.14748 0.00637 -0.00294 0.01914 0.01614 2.16362 A13 1.87534 -0.00067 0.00267 0.00349 0.00614 1.88148 A14 1.70072 -0.00005 -0.00085 -0.00693 -0.00765 1.69307 A15 2.03718 0.00108 -0.00229 0.01035 0.00789 2.04507 A16 1.61941 0.00018 -0.00094 0.00133 0.00050 1.61992 A17 2.06193 0.00037 0.00119 0.00347 0.00454 2.06647 A18 2.09781 -0.00121 0.00042 -0.01515 -0.01489 2.08292 A19 1.89557 0.00121 0.00036 0.00649 0.00686 1.90243 A20 2.17472 0.00118 -0.00174 -0.00271 -0.00586 2.16886 A21 2.19643 -0.00236 0.00611 0.00144 0.00639 2.20282 A22 1.89369 -0.00025 0.00202 -0.00061 0.00098 1.89467 A23 2.18849 0.00415 -0.00108 0.01675 0.01358 2.20207 A24 2.16498 -0.00366 0.00537 0.00029 0.00352 2.16850 A25 2.12565 -0.00050 -0.00075 -0.00089 -0.00166 2.12399 A26 2.08064 0.00214 -0.00217 0.00472 0.00254 2.08318 A27 2.07602 -0.00165 0.00288 -0.00376 -0.00086 2.07515 A28 2.10346 0.00076 -0.00170 0.00202 0.00031 2.10377 A29 2.08082 0.00029 -0.00075 0.00228 0.00150 2.08232 A30 2.09870 -0.00105 0.00255 -0.00419 -0.00167 2.09703 A31 2.09943 -0.00023 -0.00009 -0.00146 -0.00156 2.09787 A32 2.08190 0.00083 -0.00019 0.00552 0.00532 2.08722 A33 2.10186 -0.00060 0.00029 -0.00406 -0.00378 2.09808 A34 2.08499 0.00041 0.00066 0.00224 0.00290 2.08789 A35 2.09948 -0.00021 -0.00031 -0.00109 -0.00140 2.09808 A36 2.09872 -0.00020 -0.00035 -0.00116 -0.00150 2.09721 A37 2.10294 -0.00046 -0.00013 -0.00303 -0.00315 2.09979 A38 2.10087 -0.00060 0.00023 -0.00411 -0.00388 2.09699 A39 2.07937 0.00105 -0.00010 0.00714 0.00703 2.08640 A40 2.09947 0.00117 -0.00163 0.00410 0.00242 2.10189 A41 2.08350 -0.00003 -0.00123 -0.00042 -0.00174 2.08175 A42 2.09989 -0.00112 0.00291 -0.00317 -0.00036 2.09953 A43 2.10367 0.00070 -0.00270 -0.00152 -0.00424 2.09943 A44 2.10504 0.00060 0.00035 0.00408 0.00442 2.10946 A45 2.07444 -0.00130 0.00235 -0.00256 -0.00019 2.07425 A46 2.10044 0.00090 -0.00119 0.00334 0.00211 2.10256 A47 2.08404 0.00003 -0.00104 -0.00007 -0.00117 2.08287 A48 2.09845 -0.00093 0.00228 -0.00292 -0.00071 2.09775 A49 2.10263 -0.00044 -0.00018 -0.00283 -0.00300 2.09963 A50 2.08113 0.00087 -0.00006 0.00586 0.00579 2.08691 A51 2.09942 -0.00043 0.00024 -0.00302 -0.00278 2.09663 A52 2.08602 0.00036 0.00040 0.00173 0.00213 2.08814 A53 2.09787 -0.00014 -0.00022 -0.00067 -0.00090 2.09697 A54 2.09930 -0.00022 -0.00017 -0.00106 -0.00123 2.09807 A55 2.09744 -0.00003 0.00012 -0.00032 -0.00021 2.09724 A56 2.10116 -0.00053 0.00016 -0.00341 -0.00325 2.09791 A57 2.08459 0.00056 -0.00028 0.00373 0.00345 2.08804 A58 2.10522 0.00051 -0.00150 0.00077 -0.00074 2.10448 A59 2.07792 0.00039 -0.00034 0.00315 0.00278 2.08071 A60 2.09976 -0.00089 0.00193 -0.00377 -0.00187 2.09788 A61 1.69370 0.00012 -0.00182 0.00147 -0.00049 1.69322 A62 2.27304 0.00045 0.00037 0.00203 0.00219 2.27523 A63 2.31249 -0.00057 0.00135 -0.00047 0.00068 2.31316 A64 2.11341 -0.00038 0.00073 0.00112 0.00185 2.11526 A65 2.09947 0.00155 -0.00142 0.00369 0.00227 2.10174 A66 2.06881 -0.00117 0.00067 -0.00472 -0.00406 2.06475 A67 2.10279 0.00090 -0.00060 0.00337 0.00276 2.10555 A68 2.08827 -0.00007 -0.00074 0.00017 -0.00058 2.08769 A69 2.09205 -0.00083 0.00132 -0.00358 -0.00227 2.08978 A70 2.10278 -0.00012 0.00018 -0.00062 -0.00044 2.10233 A71 2.08153 0.00037 -0.00040 0.00222 0.00181 2.08335 A72 2.09887 -0.00025 0.00023 -0.00160 -0.00137 2.09750 A73 2.08382 -0.00009 0.00013 -0.00022 -0.00010 2.08372 A74 2.10013 0.00006 -0.00004 0.00027 0.00023 2.10036 A75 2.09923 0.00003 -0.00009 -0.00004 -0.00013 2.09911 A76 2.10006 -0.00028 0.00018 -0.00105 -0.00088 2.09918 A77 2.09952 -0.00016 0.00013 -0.00140 -0.00127 2.09825 A78 2.08360 0.00044 -0.00031 0.00245 0.00215 2.08575 A79 2.10808 0.00076 -0.00052 0.00327 0.00274 2.11083 A80 2.08713 0.00028 -0.00057 0.00175 0.00118 2.08830 A81 2.08786 -0.00104 0.00109 -0.00499 -0.00389 2.08397 A82 2.08342 -0.00111 -0.00009 -0.00104 -0.00123 2.08219 A83 2.12882 0.00327 -0.00342 0.00666 0.00315 2.13197 A84 2.07072 -0.00214 0.00349 -0.00518 -0.00169 2.06903 A85 2.10654 0.00119 -0.00208 0.00318 0.00108 2.10762 A86 2.07421 0.00011 -0.00131 0.00137 -0.00002 2.07419 A87 2.10230 -0.00129 0.00349 -0.00434 -0.00093 2.10138 A88 2.09949 -0.00024 -0.00013 -0.00173 -0.00186 2.09762 A89 2.08182 0.00092 -0.00013 0.00633 0.00619 2.08801 A90 2.10188 -0.00068 0.00026 -0.00458 -0.00433 2.09755 A91 2.08370 0.00037 0.00079 0.00231 0.00309 2.08679 A92 2.09939 -0.00018 -0.00038 -0.00098 -0.00136 2.09804 A93 2.10009 -0.00019 -0.00042 -0.00131 -0.00173 2.09836 A94 2.10544 -0.00062 -0.00001 -0.00368 -0.00369 2.10175 A95 2.10176 -0.00066 0.00037 -0.00458 -0.00422 2.09754 A96 2.07598 0.00128 -0.00036 0.00827 0.00790 2.08387 A97 2.10042 0.00145 -0.00206 0.00519 0.00311 2.10353 A98 2.08752 0.00019 -0.00148 0.00065 -0.00093 2.08659 A99 2.09479 -0.00163 0.00371 -0.00540 -0.00179 2.09300 A100 2.10079 -0.00082 -0.00065 -0.00112 -0.00185 2.09894 A101 2.11152 0.00281 -0.00251 0.00606 0.00346 2.11499 A102 2.07080 -0.00198 0.00316 -0.00471 -0.00157 2.06923 A103 2.10489 0.00116 -0.00183 0.00335 0.00151 2.10641 A104 2.07629 0.00007 -0.00132 0.00095 -0.00043 2.07587 A105 2.10189 -0.00122 0.00325 -0.00418 -0.00099 2.10091 A106 2.10048 -0.00026 -0.00012 -0.00182 -0.00193 2.09855 A107 2.08209 0.00086 -0.00014 0.00587 0.00573 2.08782 A108 2.10060 -0.00060 0.00026 -0.00404 -0.00378 2.09682 A109 2.08459 0.00033 0.00069 0.00190 0.00258 2.08716 A110 2.09889 -0.00013 -0.00034 -0.00063 -0.00097 2.09792 A111 2.09968 -0.00020 -0.00035 -0.00124 -0.00159 2.09809 A112 2.10173 -0.00042 0.00003 -0.00254 -0.00250 2.09923 A113 2.10101 -0.00058 0.00021 -0.00407 -0.00387 2.09714 A114 2.08042 0.00101 -0.00024 0.00662 0.00638 2.08680 A115 2.10380 0.00118 -0.00194 0.00390 0.00196 2.10576 A116 2.08536 0.00022 -0.00093 0.00124 0.00026 2.08563 A117 2.09375 -0.00140 0.00299 -0.00499 -0.00205 2.09170 A118 2.16013 0.00292 -0.00161 0.00847 0.00682 2.16695 A119 2.05704 -0.00062 0.00055 -0.00098 -0.00047 2.05657 A120 2.06489 -0.00232 0.00110 -0.00824 -0.00716 2.05773 A121 2.10646 0.00118 -0.00084 0.00470 0.00387 2.11033 A122 2.09459 0.00059 -0.00057 0.00423 0.00365 2.09824 A123 2.08204 -0.00178 0.00143 -0.00897 -0.00755 2.07449 A124 2.10307 0.00001 0.00023 -0.00009 0.00014 2.10321 A125 2.07989 0.00042 -0.00054 0.00255 0.00201 2.08190 A126 2.10022 -0.00043 0.00031 -0.00246 -0.00215 2.09807 A127 2.08218 -0.00022 0.00025 -0.00120 -0.00097 2.08121 A128 2.10016 0.00014 -0.00023 0.00067 0.00045 2.10060 A129 2.10084 0.00008 -0.00001 0.00052 0.00051 2.10135 A130 2.09890 0.00002 0.00006 -0.00045 -0.00039 2.09852 A131 2.10006 -0.00034 0.00013 -0.00195 -0.00182 2.09823 A132 2.08422 0.00033 -0.00019 0.00241 0.00221 2.08644 A133 2.11073 0.00132 -0.00077 0.00520 0.00444 2.11517 A134 2.08828 -0.00050 -0.00028 -0.00215 -0.00245 2.08582 A135 2.08417 -0.00082 0.00105 -0.00306 -0.00202 2.08215 D1 1.07349 0.00031 -0.00683 0.01330 0.00670 1.08018 D2 -2.10065 -0.00020 -0.00402 0.01281 0.00903 -2.09162 D3 -0.58172 0.00058 -0.00484 0.01645 0.01153 -0.57018 D4 2.52734 0.00007 -0.00204 0.01596 0.01386 2.54120 D5 -2.74951 0.00212 -0.00969 0.03720 0.02756 -2.72195 D6 0.35954 0.00161 -0.00688 0.03671 0.02989 0.38943 D7 -1.05290 -0.00029 0.00036 0.00648 0.00678 -1.04612 D8 2.36574 -0.00045 -0.01891 -0.05473 -0.07369 2.29205 D9 0.65670 -0.00017 -0.00152 0.00393 0.00243 0.65913 D10 -2.20785 -0.00033 -0.02079 -0.05728 -0.07803 -2.28588 D11 2.83034 -0.00151 0.00086 -0.01615 -0.01525 2.81508 D12 -0.03421 -0.00167 -0.01842 -0.07736 -0.09572 -0.12993 D13 0.88695 -0.00009 0.00236 -0.00137 0.00093 0.88787 D14 -2.34235 -0.00017 0.00118 0.03210 0.03326 -2.30909 D15 -1.01877 0.00091 0.00100 0.00372 0.00465 -1.01412 D16 2.03512 0.00084 -0.00018 0.03719 0.03698 2.07210 D17 3.02376 -0.00025 0.00479 -0.00208 0.00268 3.02643 D18 -0.20554 -0.00032 0.00362 0.03138 0.03501 -0.17053 D19 -1.82860 0.00089 0.00929 0.12088 0.13017 -1.69843 D20 1.26106 0.00048 0.01040 0.10351 0.11386 1.37492 D21 0.53083 0.00174 0.00880 0.14030 0.14914 0.67996 D22 -2.66270 0.00132 0.00991 0.12293 0.13282 -2.52988 D23 2.49016 0.00142 0.00727 0.13097 0.13829 2.62846 D24 -0.70336 0.00100 0.00839 0.11360 0.12198 -0.58139 D25 0.01339 -0.00065 0.00405 -0.02336 -0.01927 -0.00588 D26 -2.96751 -0.00202 0.00001 -0.05179 -0.05156 -3.01907 D27 -3.09362 -0.00038 0.00122 -0.02356 -0.02232 -3.11595 D28 0.20866 -0.00174 -0.00283 -0.05199 -0.05462 0.15404 D29 -2.31042 0.00089 0.01392 0.03281 0.04672 -2.26370 D30 0.81836 0.00172 0.01333 0.05390 0.06724 0.88560 D31 0.79226 0.00045 0.01720 0.03273 0.04992 0.84217 D32 -2.36215 0.00127 0.01661 0.05381 0.07044 -2.29171 D33 -1.09921 0.00039 -0.00099 0.02059 0.01946 -1.07975 D34 0.56416 0.00045 -0.00182 0.02028 0.01842 0.58259 D35 2.82123 -0.00050 -0.00333 0.00194 -0.00158 2.81965 D36 1.89094 0.00033 0.00354 0.04368 0.04736 1.93830 D37 -2.72887 0.00039 0.00271 0.04338 0.04632 -2.68255 D38 -0.47181 -0.00056 0.00120 0.02504 0.02632 -0.44549 D39 0.85390 0.00121 0.02113 0.05512 0.07622 0.93011 D40 -2.31080 0.00209 0.01972 0.07769 0.09743 -2.21337 D41 -2.10571 0.00044 0.01599 0.02515 0.04112 -2.06459 D42 1.01279 0.00131 0.01458 0.04772 0.06233 1.07512 D43 1.11354 0.00043 -0.00509 0.00226 -0.00270 1.11083 D44 -2.21272 0.00032 0.01406 0.03155 0.04519 -2.16753 D45 -0.60910 0.00050 -0.00417 0.00878 0.00459 -0.60451 D46 2.34783 0.00038 0.01497 0.03807 0.05249 2.40032 D47 -2.81975 0.00169 -0.00457 0.02479 0.02039 -2.79936 D48 0.13719 0.00157 0.01458 0.05408 0.06828 0.20547 D49 -0.88492 -0.00012 -0.00018 -0.01022 -0.01041 -0.89533 D50 2.34749 -0.00012 0.00111 -0.04508 -0.04397 2.30352 D51 1.00015 -0.00078 0.00230 -0.00713 -0.00484 0.99531 D52 -2.05063 -0.00078 0.00358 -0.04198 -0.03839 -2.08902 D53 -3.10009 -0.00075 0.00327 -0.00890 -0.00570 -3.10579 D54 0.13231 -0.00075 0.00456 -0.04375 -0.03925 0.09306 D55 -1.72482 -0.00044 -0.00222 -0.05233 -0.05452 -1.77934 D56 1.35731 -0.00039 -0.00278 -0.05077 -0.05351 1.30379 D57 2.28003 -0.00101 -0.00522 -0.07353 -0.07880 2.20123 D58 -0.92103 -0.00096 -0.00577 -0.07197 -0.07779 -0.99882 D59 0.32484 -0.00058 -0.00522 -0.06603 -0.07124 0.25359 D60 -2.87622 -0.00054 -0.00578 -0.06447 -0.07023 -2.94646 D61 -0.03308 -0.00023 0.00380 -0.00851 -0.00464 -0.03772 D62 2.83605 0.00144 0.02077 0.05490 0.07589 2.91195 D63 -2.98713 -0.00059 -0.01368 -0.03772 -0.05208 -3.03921 D64 -0.11799 0.00108 0.00329 0.02570 0.02845 -0.08954 D65 -1.09512 -0.00090 -0.02226 -0.04636 -0.06872 -1.16384 D66 2.05626 -0.00080 -0.02055 -0.04703 -0.06770 1.98856 D67 1.83011 -0.00057 -0.00130 -0.01164 -0.01282 1.81729 D68 -1.30169 -0.00047 0.00041 -0.01232 -0.01180 -1.31349 D69 -2.13054 0.00221 0.02570 0.10573 0.13176 -1.99878 D70 1.05647 0.00233 0.02699 0.10406 0.13136 1.18783 D71 1.32944 0.00124 0.00468 0.03491 0.03928 1.36872 D72 -1.76673 0.00136 0.00597 0.03324 0.03888 -1.72785 D73 -3.08891 -0.00034 0.00178 -0.01078 -0.00898 -3.09789 D74 0.07403 -0.00044 -0.00143 -0.01673 -0.01814 0.05589 D75 0.00738 -0.00036 0.00040 -0.00890 -0.00849 -0.00111 D76 -3.11287 -0.00046 -0.00282 -0.01486 -0.01765 -3.13052 D77 3.08437 0.00035 -0.00219 0.01304 0.01086 3.09523 D78 -0.02977 -0.00021 -0.00385 -0.00810 -0.01193 -0.04170 D79 -0.01310 0.00043 -0.00087 0.01136 0.01050 -0.00261 D80 -3.12725 -0.00012 -0.00253 -0.00979 -0.01229 -3.13954 D81 -0.00022 0.00013 0.00017 0.00346 0.00363 0.00341 D82 3.13834 0.00011 -0.00152 0.00197 0.00044 3.13878 D83 3.11980 0.00025 0.00333 0.00955 0.01291 3.13272 D84 -0.02482 0.00023 0.00164 0.00807 0.00972 -0.01510 D85 -0.00132 0.00002 -0.00027 -0.00037 -0.00065 -0.00197 D86 3.13888 -0.00001 -0.00061 -0.00051 -0.00113 3.13776 D87 -3.13985 0.00004 0.00144 0.00111 0.00255 -3.13730 D88 0.00036 0.00001 0.00110 0.00097 0.00207 0.00243 D89 -0.00444 0.00006 -0.00020 0.00290 0.00269 -0.00175 D90 3.13714 0.00002 0.00037 0.00213 0.00250 3.13964 D91 3.13854 0.00009 0.00014 0.00304 0.00317 -3.14147 D92 -0.00307 0.00005 0.00071 0.00226 0.00298 -0.00009 D93 0.01175 -0.00028 0.00077 -0.00845 -0.00769 0.00406 D94 3.12564 0.00030 0.00235 0.01294 0.01531 3.14094 D95 -3.12983 -0.00024 0.00020 -0.00768 -0.00750 -3.13733 D96 -0.01595 0.00034 0.00178 0.01371 0.01550 -0.00045 D97 -3.11056 -0.00025 0.00179 -0.00928 -0.00751 -3.11807 D98 0.00734 0.00017 0.00381 0.00719 0.01098 0.01832 D99 0.02141 -0.00034 0.00011 -0.00858 -0.00848 0.01293 D100 3.13931 0.00008 0.00213 0.00790 0.01001 -3.13387 D101 3.11862 0.00016 -0.00171 0.00586 0.00412 3.12274 D102 -0.04860 0.00030 0.00102 0.01260 0.01359 -0.03501 D103 -0.01335 0.00025 -0.00004 0.00519 0.00515 -0.00820 D104 3.10262 0.00039 0.00269 0.01193 0.01462 3.11724 D105 -0.01721 0.00027 -0.00019 0.00837 0.00818 -0.00903 D106 3.12848 0.00018 0.00044 0.00616 0.00660 3.13508 D107 -3.13492 -0.00017 -0.00215 -0.00829 -0.01046 3.13780 D108 0.01077 -0.00026 -0.00152 -0.01050 -0.01204 -0.00127 D109 0.00456 -0.00011 0.00022 -0.00459 -0.00436 0.00019 D110 -3.13632 -0.00010 -0.00010 -0.00322 -0.00332 -3.13964 D111 -3.14118 -0.00002 -0.00041 -0.00233 -0.00275 3.13925 D112 0.00113 -0.00001 -0.00073 -0.00097 -0.00171 -0.00058 D113 0.00356 0.00001 -0.00014 0.00112 0.00098 0.00454 D114 -3.13884 -0.00001 -0.00153 0.00008 -0.00145 -3.14029 D115 -3.13876 -0.00000 0.00018 -0.00025 -0.00006 -3.13882 D116 0.00204 -0.00002 -0.00120 -0.00129 -0.00250 -0.00046 D117 0.00096 -0.00008 0.00004 -0.00147 -0.00143 -0.00047 D118 -3.11468 -0.00024 -0.00265 -0.00840 -0.01106 -3.12575 D119 -3.13983 -0.00006 0.00142 -0.00044 0.00099 -3.13885 D120 0.02770 -0.00022 -0.00127 -0.00736 -0.00864 0.01906 D121 3.09056 0.00009 -0.00266 -0.00029 -0.00296 3.08760 D122 -0.06435 -0.00000 -0.00431 -0.00447 -0.00878 -0.07313 D123 0.00741 -0.00005 -0.00205 -0.00210 -0.00415 0.00326 D124 3.13569 -0.00014 -0.00370 -0.00628 -0.00997 3.12572 D125 -3.08872 -0.00009 0.00294 -0.00138 0.00156 -3.08717 D126 0.03668 -0.00006 0.00292 0.00073 0.00365 0.04033 D127 -0.00510 -0.00002 0.00240 0.00033 0.00273 -0.00237 D128 3.12030 0.00001 0.00238 0.00245 0.00483 3.12513 D129 -0.00320 0.00003 0.00043 0.00101 0.00144 -0.00176 D130 3.13590 0.00004 -0.00022 0.00084 0.00062 3.13652 D131 -3.13145 0.00012 0.00208 0.00517 0.00725 -3.12420 D132 0.00765 0.00012 0.00142 0.00500 0.00643 0.01408 D133 -0.00346 0.00004 0.00090 0.00185 0.00275 -0.00071 D134 3.13624 0.00010 -0.00038 0.00301 0.00263 3.13887 D135 3.14064 0.00003 0.00156 0.00201 0.00358 -3.13897 D136 -0.00283 0.00009 0.00028 0.00317 0.00345 0.00062 D137 0.00579 -0.00011 -0.00056 -0.00363 -0.00418 0.00161 D138 -3.13464 0.00000 -0.00108 -0.00061 -0.00169 -3.13633 D139 -3.13392 -0.00016 0.00073 -0.00479 -0.00406 -3.13798 D140 0.00884 -0.00005 0.00021 -0.00177 -0.00157 0.00727 D141 -0.00148 0.00010 -0.00112 0.00256 0.00143 -0.00005 D142 -3.12687 0.00005 -0.00109 0.00038 -0.00071 -3.12758 D143 3.13896 -0.00001 -0.00060 -0.00043 -0.00104 3.13792 D144 0.01357 -0.00005 -0.00057 -0.00261 -0.00318 0.01038 D145 3.12702 0.00048 0.00007 0.01271 0.01275 3.13977 D146 0.00296 0.00017 -0.00340 -0.00054 -0.00395 -0.00098 D147 0.00776 -0.00044 0.00147 -0.00926 -0.00776 -0.00001 D148 -3.11630 -0.00075 -0.00200 -0.02252 -0.02446 -3.14076 D149 -3.13136 -0.00047 -0.00000 -0.01352 -0.01355 3.13828 D150 0.04265 -0.00077 -0.00412 -0.02896 -0.03306 0.00959 D151 -0.01271 0.00042 -0.00142 0.00895 0.00752 -0.00519 D152 -3.12188 0.00011 -0.00554 -0.00649 -0.01200 -3.13388 D153 -0.00051 0.00017 -0.00064 0.00372 0.00309 0.00258 D154 -3.13895 0.00002 -0.00152 -0.00134 -0.00288 3.14135 D155 3.12327 0.00050 0.00276 0.01725 0.02005 -3.13987 D156 -0.01518 0.00035 0.00189 0.01218 0.01408 -0.00110 D157 -0.00190 0.00011 -0.00028 0.00220 0.00193 0.00003 D158 -3.13977 -0.00010 0.00061 -0.00220 -0.00159 -3.14135 D159 3.13651 0.00026 0.00060 0.00734 0.00795 -3.13873 D160 -0.00136 0.00005 0.00149 0.00294 0.00443 0.00308 D161 -0.00310 -0.00012 0.00032 -0.00244 -0.00212 -0.00522 D162 -3.13981 -0.00020 0.00223 -0.00274 -0.00052 -3.14033 D163 3.13476 0.00008 -0.00057 0.00195 0.00139 3.13615 D164 -0.00195 0.00001 0.00134 0.00166 0.00300 0.00105 D165 0.01054 -0.00013 0.00054 -0.00319 -0.00267 0.00787 D166 3.11957 0.00021 0.00447 0.01244 0.01694 3.13651 D167 -3.13586 -0.00006 -0.00135 -0.00293 -0.00430 -3.14016 D168 -0.02683 0.00028 0.00259 0.01270 0.01531 -0.01152 D169 3.13958 0.00043 0.00154 0.01270 0.01421 -3.12940 D170 0.01331 0.00027 -0.00217 0.00451 0.00235 0.01566 D171 0.01050 -0.00041 0.00214 -0.00798 -0.00582 0.00468 D172 -3.11576 -0.00057 -0.00157 -0.01617 -0.01767 -3.13344 D173 3.13975 -0.00042 -0.00117 -0.01281 -0.01399 3.12576 D174 0.02317 -0.00049 -0.00472 -0.01973 -0.02444 -0.00127 D175 -0.01444 0.00040 -0.00176 0.00795 0.00618 -0.00826 D176 -3.13102 0.00033 -0.00531 0.00103 -0.00427 -3.13529 D177 -0.00248 0.00015 -0.00113 0.00295 0.00183 -0.00065 D178 -3.13890 0.00008 -0.00191 0.00035 -0.00157 -3.14047 D179 3.12356 0.00032 0.00251 0.01131 0.01386 3.13742 D180 -0.01286 0.00025 0.00174 0.00870 0.01047 -0.00239 D181 -0.00181 0.00011 -0.00032 0.00218 0.00188 0.00007 D182 -3.13543 -0.00010 0.00050 -0.00256 -0.00205 -3.13748 D183 3.13456 0.00019 0.00046 0.00484 0.00532 3.13988 D184 0.00094 -0.00003 0.00129 0.00010 0.00139 0.00233 D185 -0.00214 -0.00012 0.00069 -0.00218 -0.00150 -0.00363 D186 -3.13652 -0.00025 0.00229 -0.00436 -0.00208 -3.13860 D187 3.13148 0.00009 -0.00013 0.00256 0.00243 3.13391 D188 -0.00291 -0.00003 0.00146 0.00038 0.00185 -0.00106 D189 0.01041 -0.00012 0.00036 -0.00293 -0.00259 0.00782 D190 3.12687 -0.00003 0.00381 0.00412 0.00793 3.13480 D191 -3.13830 -0.00001 -0.00122 -0.00081 -0.00205 -3.14035 D192 -0.02184 0.00009 0.00223 0.00623 0.00847 -0.01337 D193 3.10171 -0.00026 -0.00068 -0.01164 -0.01234 3.08937 D194 -0.02522 -0.00009 -0.00156 -0.00823 -0.00979 -0.03501 D195 0.01227 0.00011 -0.00178 0.00560 0.00380 0.01607 D196 -3.11466 0.00028 -0.00266 0.00901 0.00635 -3.10831 D197 -3.10802 0.00014 0.00061 0.01020 0.01075 -3.09728 D198 0.03650 0.00026 0.00186 0.01550 0.01731 0.05380 D199 -0.01547 -0.00010 0.00156 -0.00571 -0.00411 -0.01958 D200 3.12905 0.00003 0.00281 -0.00040 0.00244 3.13150 D201 0.00109 -0.00006 0.00090 -0.00218 -0.00130 -0.00020 D202 -3.14026 0.00006 -0.00013 0.00088 0.00075 -3.13950 D203 3.12812 -0.00021 0.00175 -0.00546 -0.00371 3.12441 D204 -0.01323 -0.00009 0.00072 -0.00239 -0.00166 -0.01489 D205 -0.01150 -0.00003 0.00026 -0.00136 -0.00110 -0.01260 D206 3.13395 0.00011 -0.00098 0.00276 0.00178 3.13573 D207 3.12984 -0.00014 0.00130 -0.00446 -0.00317 3.12667 D208 -0.00789 -0.00001 0.00005 -0.00034 -0.00029 -0.00818 D209 0.00833 0.00004 -0.00048 0.00128 0.00081 0.00914 D210 -3.13330 0.00006 -0.00128 0.00199 0.00071 -3.13259 D211 -3.13713 -0.00009 0.00076 -0.00284 -0.00207 -3.13920 D212 0.00443 -0.00007 -0.00004 -0.00213 -0.00217 0.00227 D213 0.00529 0.00004 -0.00046 0.00237 0.00190 0.00719 D214 -3.13922 -0.00009 -0.00170 -0.00293 -0.00465 3.13932 D215 -3.13627 0.00002 0.00033 0.00166 0.00200 -3.13427 D216 0.00240 -0.00011 -0.00091 -0.00363 -0.00455 -0.00214 Item Value Threshold Converged? Maximum Force 0.006367 0.000450 NO RMS Force 0.001255 0.000300 NO Maximum Displacement 0.453095 0.001800 NO RMS Displacement 0.101006 0.001200 NO Predicted change in Energy=-3.193200D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C43H30O Framework group C1[X(C43H30O)] Deg. of freedom 216 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 -1.235939 0.067082 0.669054 2 6 0 -0.785169 -1.241438 -0.025678 3 6 0 0.564006 -1.336316 0.030049 4 6 0 1.115826 -0.088651 0.761678 5 6 0 0.726022 1.163884 -0.074165 6 6 0 -0.625722 1.273035 -0.102067 7 6 0 -1.359455 2.485536 -0.560305 8 6 0 -1.525065 2.775014 -1.919871 9 6 0 -2.171901 3.945037 -2.322392 10 6 0 -2.656743 4.840601 -1.371298 11 6 0 -2.494180 4.560214 -0.013008 12 6 0 -1.853459 3.392054 0.391606 13 1 0 -1.726599 3.174476 1.448262 14 1 0 -2.867610 5.254003 0.736350 15 1 0 -3.157127 5.753166 -1.684430 16 1 0 -2.289774 4.155838 -3.382599 17 1 0 -1.154996 2.073930 -2.661312 18 6 0 1.697388 2.164371 -0.583387 19 6 0 2.403849 2.983217 0.310269 20 6 0 3.295368 3.942283 -0.164549 21 6 0 3.503884 4.091957 -1.536587 22 6 0 2.814206 3.275636 -2.431932 23 6 0 1.916539 2.318172 -1.958990 24 1 0 1.390063 1.672085 -2.655061 25 1 0 2.970588 3.383599 -3.502506 26 1 0 4.201487 4.839896 -1.904301 27 1 0 3.830657 4.573200 0.540841 28 1 0 2.245571 2.865872 1.378399 29 6 0 -0.089283 0.101395 1.752060 30 8 0 -0.144673 0.282038 2.936096 31 6 0 2.521302 -0.176608 1.312947 32 6 0 2.753782 -0.394676 2.680015 33 6 0 4.054557 -0.537954 3.166570 34 6 0 5.144087 -0.468662 2.300753 35 6 0 4.924525 -0.255285 0.940117 36 6 0 3.627620 -0.110910 0.452120 37 1 0 3.472399 0.041411 -0.610419 38 1 0 5.764480 -0.203778 0.251736 39 1 0 6.156368 -0.577965 2.681995 40 1 0 4.211099 -0.701443 4.230233 41 1 0 1.916197 -0.434380 3.365804 42 6 0 1.416336 -2.351476 -0.634516 43 6 0 1.288055 -2.557622 -2.019140 44 6 0 2.074638 -3.501507 -2.674506 45 6 0 3.002546 -4.260133 -1.959313 46 6 0 3.136340 -4.066563 -0.585341 47 6 0 2.354827 -3.117947 0.073540 48 1 0 2.462297 -2.977337 1.143858 49 1 0 3.857000 -4.651325 -0.018470 50 1 0 3.616845 -4.996804 -2.470491 51 1 0 1.960083 -3.646149 -3.746229 52 1 0 0.564185 -1.966839 -2.571665 53 6 0 -1.724296 -2.224762 -0.608008 54 6 0 -1.614364 -3.587077 -0.283122 55 6 0 -2.484335 -4.522140 -0.837253 56 6 0 -3.481008 -4.114978 -1.725577 57 6 0 -3.600184 -2.765349 -2.054966 58 6 0 -2.733021 -1.826840 -1.498131 59 1 0 -2.828016 -0.779067 -1.764259 60 1 0 -4.375086 -2.437502 -2.743894 61 1 0 -4.162305 -4.844954 -2.154880 62 1 0 -2.384307 -5.572118 -0.572885 63 1 0 -0.841079 -3.900720 0.410808 64 6 0 -2.656205 0.065659 1.194141 65 6 0 -3.749511 0.609934 0.507198 66 6 0 -5.041539 0.516749 1.027027 67 6 0 -5.269793 -0.121836 2.243354 68 6 0 -4.193971 -0.681878 2.931098 69 6 0 -2.905295 -0.592327 2.410149 70 1 0 -2.079340 -1.031499 2.958850 71 1 0 -4.355276 -1.191448 3.877911 72 1 0 -6.276355 -0.188243 2.648608 73 1 0 -5.870953 0.946804 0.470741 74 1 0 -3.604710 1.097626 -0.447620 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0948265 0.0835905 0.0606937 Standard basis: 6-31G(d) (6D, 7F) There are 720 symmetry adapted cartesian basis functions of A symmetry. There are 720 symmetry adapted basis functions of A symmetry. 720 basis functions, 1352 primitive gaussians, 720 cartesian basis functions 148 alpha electrons 148 beta electrons nuclear repulsion energy 5093.1534683458 Hartrees. NAtoms= 74 NActive= 74 NUniq= 74 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T 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= 720 RedAO= T EigKep= 3.15D-04 NBF= 720 NBsUse= 720 1.00D-06 EigRej= -1.00D+00 NBFU= 720 Initial guess from the checkpoint file: "/scratch/webmo-5066/610412/Gau-6467.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999987 0.003272 -0.002857 -0.002676 Ang= 0.58 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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= 2001 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1731.81260079 A.U. after 14 cycles NFock= 14 Conv=0.35D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=T 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 0.001236293 -0.001504800 0.001516426 2 6 -0.002679193 0.001187674 -0.000205125 3 6 0.002507361 -0.003297612 -0.000083033 4 6 -0.000765319 0.001062648 -0.000792148 5 6 0.002943087 0.000150049 -0.000154967 6 6 -0.002327983 -0.000292618 -0.003479446 7 6 0.000916554 0.002954621 0.003122644 8 6 -0.001707921 -0.000155708 0.000335853 9 6 -0.000162979 -0.001358135 0.001032535 10 6 -0.000185404 -0.000299415 -0.000926808 11 6 -0.000493994 0.000974137 -0.001450105 12 6 -0.000267966 -0.000160256 0.000343982 13 1 -0.000082810 -0.000152551 -0.000419096 14 1 0.000026307 -0.000307381 0.000234897 15 1 0.000043776 0.000035220 0.000083184 16 1 -0.000067492 0.000308979 -0.000132920 17 1 0.000240267 -0.000654955 0.000153785 18 6 -0.002297886 0.002028920 0.000216472 19 6 0.000076235 -0.000057021 -0.000644012 20 6 0.001240561 0.000778768 -0.000713494 21 6 0.000578697 -0.000550428 -0.000331987 22 6 -0.000361185 -0.001296806 0.000574655 23 6 0.000112483 -0.000065216 0.000569521 24 1 -0.000168113 -0.000477935 -0.000170940 25 1 0.000171106 0.000249449 -0.000014891 26 1 -0.000094539 0.000018909 0.000039113 27 1 -0.000233135 -0.000198491 0.000138599 28 1 0.000291467 -0.000333585 -0.000243478 29 6 -0.001187104 0.000032403 0.003380704 30 8 0.001377278 -0.000145515 -0.000752995 31 6 -0.000162235 0.000659650 0.000032890 32 6 -0.000059096 0.000084881 -0.000670941 33 6 0.000097297 0.000906893 -0.000538203 34 6 0.001195852 0.000303559 0.000114001 35 6 0.000484284 -0.001352783 0.000354574 36 6 -0.000609463 -0.000156789 0.000727132 37 1 0.000107497 -0.000296723 0.000037074 38 1 -0.000137220 0.000171946 -0.000161933 39 1 -0.000162225 -0.000003860 0.000112598 40 1 -0.000049368 -0.000247478 0.000105411 41 1 0.000643739 -0.000034997 0.000589637 42 6 -0.001543528 0.000829460 -0.001885263 43 6 0.000463972 0.000507328 -0.000804586 44 6 -0.000661411 -0.001237968 0.000865846 45 6 -0.000100686 -0.000833963 0.000941051 46 6 0.001461574 0.001765685 -0.000338489 47 6 -0.000369103 0.000545903 0.000612901 48 1 0.000517244 -0.000008526 0.000151609 49 1 -0.000442386 -0.000224341 0.000042525 50 1 -0.000054369 0.000028465 -0.000039453 51 1 0.000257773 0.000232051 -0.000127478 52 1 -0.000197401 -0.000447345 0.000511211 53 6 0.002443970 0.000288716 -0.000804651 54 6 0.000153909 -0.000240401 -0.000565506 55 6 0.000025488 0.000880655 0.001291665 56 6 -0.000625111 0.000339729 0.000801173 57 6 -0.000947743 -0.001181847 -0.001254481 58 6 -0.000344426 -0.000506752 0.000467631 59 1 -0.000316644 -0.000291454 0.000403210 60 1 0.000273720 0.000109759 0.000289549 61 1 0.000083839 -0.000053869 -0.000023726 62 1 -0.000102224 -0.000117273 -0.000306698 63 1 -0.000325150 0.000257519 0.000510705 64 6 0.001603637 0.001805483 -0.001231300 65 6 0.000654448 -0.000070636 0.000430707 66 6 -0.000454067 -0.001728434 -0.000648332 67 6 -0.000782657 0.000847131 -0.000323863 68 6 -0.000287836 0.000822315 -0.000087153 69 6 0.000205551 0.001035825 0.000605231 70 1 -0.001686975 -0.000034772 -0.000572228 71 1 0.000005155 -0.000247131 0.000067582 72 1 0.000068118 -0.000097919 0.000118516 73 1 0.000173469 0.000167999 0.000072773 74 1 0.000822338 -0.001649038 -0.001099843 ------------------------------------------------------------------- Cartesian Forces: Max 0.003479446 RMS 0.000924622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008091612 RMS 0.000953972 Search for a local minimum. Step number 6 out of a maximum of 442 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -2.38D-03 DEPred=-3.19D-03 R= 7.44D-01 TightC=F SS= 1.41D+00 RLast= 5.41D-01 DXNew= 2.4000D+00 1.6220D+00 Trust test= 7.44D-01 RLast= 5.41D-01 DXMaxT set to 1.62D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00459 0.00511 0.00789 0.00832 0.01333 Eigenvalues --- 0.01395 0.01528 0.01860 0.01884 0.01891 Eigenvalues --- 0.01987 0.02190 0.02705 0.02729 0.02749 Eigenvalues --- 0.02752 0.02766 0.02776 0.02781 0.02787 Eigenvalues --- 0.02790 0.02792 0.02796 0.02801 0.02803 Eigenvalues --- 0.02805 0.02812 0.02814 0.02817 0.02819 Eigenvalues --- 0.02820 0.02822 0.02823 0.02825 0.02830 Eigenvalues --- 0.02841 0.02842 0.02843 0.02844 0.02845 Eigenvalues --- 0.02848 0.02858 0.02863 0.02863 0.02864 Eigenvalues --- 0.02864 0.02865 0.02866 0.02866 0.02866 Eigenvalues --- 0.02867 0.02867 0.02870 0.02871 0.02871 Eigenvalues --- 0.02872 0.02873 0.02875 0.02876 0.02876 Eigenvalues --- 0.02877 0.02879 0.02879 0.02882 0.02887 Eigenvalues --- 0.02890 0.02966 0.04407 0.04500 0.05364 Eigenvalues --- 0.06664 0.08895 0.09643 0.15117 0.15264 Eigenvalues --- 0.15952 0.15965 0.15998 0.15998 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16026 0.16118 Eigenvalues --- 0.20086 0.21634 0.21953 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22001 0.22026 0.22082 0.23334 Eigenvalues --- 0.23462 0.23474 0.23477 0.23482 0.24051 Eigenvalues --- 0.24207 0.24677 0.24801 0.24863 0.24959 Eigenvalues --- 0.24976 0.24995 0.24999 0.25179 0.26192 Eigenvalues --- 0.26340 0.27181 0.27655 0.28365 0.29353 Eigenvalues --- 0.30087 0.30928 0.33184 0.33203 0.33205 Eigenvalues --- 0.33223 0.33225 0.33231 0.33236 0.33240 Eigenvalues --- 0.33244 0.33258 0.33273 0.33290 0.33294 Eigenvalues --- 0.33297 0.33300 0.33304 0.33313 0.33319 Eigenvalues --- 0.33327 0.33344 0.33354 0.33373 0.33382 Eigenvalues --- 0.33405 0.33449 0.33611 0.33723 0.33777 Eigenvalues --- 0.33901 0.35196 0.40939 0.45621 0.47685 Eigenvalues --- 0.50167 0.50239 0.50254 0.50278 0.50323 Eigenvalues --- 0.50391 0.50408 0.50430 0.50452 0.50482 Eigenvalues --- 0.50520 0.50600 0.53393 0.54281 0.54400 Eigenvalues --- 0.54902 0.55513 0.55609 0.55722 0.55774 Eigenvalues --- 0.55837 0.55960 0.56244 0.56392 0.56446 Eigenvalues --- 0.56460 0.56469 0.56494 0.56650 0.56678 Eigenvalues --- 0.56690 0.56725 0.56755 0.56969 0.57031 Eigenvalues --- 0.57033 0.57063 0.57080 0.57197 0.57303 Eigenvalues --- 1.00959 RFO step: Lambda=-3.66973666D-03 EMin= 4.59332485D-03 Quartic linear search produced a step of -0.03491. Iteration 1 RMS(Cart)= 0.10916737 RMS(Int)= 0.00230127 Iteration 2 RMS(Cart)= 0.00538436 RMS(Int)= 0.00015037 Iteration 3 RMS(Cart)= 0.00001255 RMS(Int)= 0.00015029 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92637 0.00088 -0.00013 0.00448 0.00428 2.93065 R2 2.94052 -0.00267 -0.00034 -0.00078 -0.00087 2.93965 R3 2.98128 0.00093 -0.00033 0.01292 0.01245 2.99373 R4 2.86147 0.00113 -0.00028 0.01137 0.01108 2.87255 R5 2.55804 0.00147 -0.00010 0.00701 0.00685 2.56488 R6 2.79526 0.00019 -0.00024 0.00608 0.00583 2.80109 R7 2.92539 -0.00052 -0.00011 0.00649 0.00642 2.93180 R8 2.80206 -0.00049 -0.00026 0.00544 0.00518 2.80725 R9 2.93937 0.00193 0.00018 0.00117 0.00129 2.94066 R10 2.96949 -0.00042 -0.00034 0.00659 0.00603 2.97552 R11 2.85780 0.00142 -0.00035 0.01295 0.01260 2.87040 R12 2.56328 0.00227 0.00036 -0.00687 -0.00621 2.55707 R13 2.80536 -0.00037 -0.00016 0.00307 0.00291 2.80827 R14 2.81468 -0.00178 -0.00013 -0.00008 -0.00021 2.81447 R15 2.64538 0.00191 -0.00005 0.00474 0.00470 2.65008 R16 2.65367 0.00100 -0.00005 0.00323 0.00320 2.65687 R17 2.63844 0.00047 -0.00015 0.00452 0.00437 2.64280 R18 2.05121 0.00041 -0.00009 0.00349 0.00340 2.05461 R19 2.63323 0.00105 -0.00004 0.00274 0.00269 2.63592 R20 2.05483 -0.00030 -0.00016 0.00333 0.00316 2.05799 R21 2.63886 0.00071 -0.00005 0.00243 0.00237 2.64122 R22 2.05382 -0.00010 -0.00016 0.00376 0.00361 2.05743 R23 2.63129 0.00105 -0.00011 0.00441 0.00431 2.63561 R24 2.05479 -0.00034 -0.00016 0.00313 0.00297 2.05777 R25 2.05273 -0.00011 -0.00010 0.00209 0.00199 2.05473 R26 2.65116 0.00159 -0.00005 0.00425 0.00420 2.65536 R27 2.64829 0.00143 -0.00004 0.00371 0.00367 2.65196 R28 2.63213 0.00087 -0.00012 0.00460 0.00448 2.63661 R29 2.05253 -0.00023 -0.00011 0.00207 0.00196 2.05449 R30 2.63776 0.00078 -0.00003 0.00214 0.00211 2.63986 R31 2.05465 -0.00031 -0.00015 0.00310 0.00295 2.05760 R32 2.63458 0.00077 -0.00005 0.00247 0.00242 2.63700 R33 2.05388 -0.00009 -0.00015 0.00362 0.00347 2.05734 R34 2.63630 0.00078 -0.00012 0.00441 0.00428 2.64058 R35 2.05472 -0.00025 -0.00016 0.00329 0.00313 2.05785 R36 2.05200 0.00015 -0.00009 0.00279 0.00270 2.05470 R37 2.26581 0.00054 0.00002 0.00011 0.00013 2.26594 R38 2.65268 0.00075 -0.00007 0.00292 0.00285 2.65552 R39 2.65187 0.00098 -0.00009 0.00388 0.00380 2.65567 R40 2.63837 0.00081 -0.00004 0.00245 0.00241 2.64078 R41 2.04705 -0.00066 -0.00018 0.00289 0.00271 2.04976 R42 2.63311 0.00093 -0.00006 0.00318 0.00311 2.63623 R43 2.05504 -0.00027 -0.00016 0.00335 0.00319 2.05823 R44 2.63552 0.00080 -0.00003 0.00218 0.00215 2.63766 R45 2.05451 -0.00013 -0.00016 0.00365 0.00350 2.05801 R46 2.63273 0.00047 -0.00009 0.00294 0.00286 2.63559 R47 2.05455 -0.00027 -0.00016 0.00333 0.00317 2.05772 R48 2.04953 0.00025 -0.00012 0.00371 0.00359 2.05312 R49 2.65648 0.00076 0.00003 0.00082 0.00086 2.65734 R50 2.65208 0.00151 -0.00006 0.00454 0.00449 2.65657 R51 2.63150 0.00107 -0.00018 0.00620 0.00602 2.63752 R52 2.05128 0.00015 -0.00012 0.00367 0.00355 2.05483 R53 2.63752 0.00056 0.00002 0.00058 0.00059 2.63811 R54 2.05506 -0.00034 -0.00016 0.00329 0.00312 2.05818 R55 2.63423 0.00141 -0.00005 0.00365 0.00359 2.63782 R56 2.05394 -0.00006 -0.00015 0.00377 0.00361 2.05755 R57 2.63531 0.00038 -0.00008 0.00270 0.00262 2.63793 R58 2.05506 -0.00040 -0.00016 0.00308 0.00292 2.05798 R59 2.05007 0.00010 -0.00000 0.00008 0.00008 2.05015 R60 2.65474 0.00101 0.00000 0.00186 0.00187 2.65661 R61 2.65114 0.00167 -0.00007 0.00500 0.00494 2.65608 R62 2.63090 0.00097 -0.00016 0.00557 0.00541 2.63631 R63 2.05092 0.00002 -0.00011 0.00297 0.00286 2.05378 R64 2.63768 0.00058 0.00001 0.00085 0.00085 2.63853 R65 2.05481 -0.00031 -0.00016 0.00318 0.00302 2.05783 R66 2.63493 0.00105 -0.00005 0.00293 0.00287 2.63780 R67 2.05393 -0.00008 -0.00015 0.00374 0.00359 2.05752 R68 2.63401 0.00054 -0.00010 0.00348 0.00338 2.63738 R69 2.05501 -0.00034 -0.00017 0.00332 0.00316 2.05817 R70 2.05075 -0.00016 -0.00001 -0.00032 -0.00034 2.05041 R71 2.64794 0.00055 -0.00014 0.00458 0.00444 2.65238 R72 2.65482 0.00149 -0.00013 0.00558 0.00545 2.66028 R73 2.63767 0.00000 -0.00009 0.00214 0.00206 2.63973 R74 2.04448 0.00171 -0.00003 0.00516 0.00513 2.04961 R75 2.63164 0.00101 -0.00001 0.00193 0.00191 2.63355 R76 2.05479 -0.00025 -0.00016 0.00338 0.00323 2.05802 R77 2.63482 0.00092 -0.00004 0.00263 0.00258 2.63739 R78 2.05434 -0.00014 -0.00016 0.00364 0.00348 2.05782 R79 2.63215 0.00119 -0.00007 0.00396 0.00388 2.63603 R80 2.05462 -0.00024 -0.00015 0.00326 0.00311 2.05773 R81 2.04941 -0.00151 -0.00012 -0.00085 -0.00097 2.04844 A1 1.89483 0.00067 0.00011 -0.00957 -0.00940 1.88543 A2 1.68583 -0.00089 0.00010 -0.00382 -0.00370 1.68213 A3 2.01286 0.00197 -0.00031 0.02332 0.02283 2.03569 A4 1.60911 0.00091 0.00011 0.01169 0.01193 1.62105 A5 2.14170 -0.00401 -0.00032 -0.02641 -0.02673 2.11497 A6 2.03051 0.00190 0.00053 0.00757 0.00795 2.03846 A7 1.90803 -0.00035 -0.00008 -0.00383 -0.00397 1.90406 A8 2.15739 0.00169 -0.00041 0.02019 0.01982 2.17722 A9 2.21731 -0.00133 0.00049 -0.01624 -0.01573 2.20157 A10 1.89468 0.00024 -0.00002 0.00389 0.00364 1.89832 A11 2.21736 -0.00102 0.00045 -0.01678 -0.01668 2.20068 A12 2.16362 0.00079 -0.00056 0.01793 0.01715 2.18077 A13 1.88148 0.00019 -0.00021 0.00513 0.00488 1.88636 A14 1.69307 -0.00041 0.00027 -0.01327 -0.01300 1.68007 A15 2.04507 -0.00019 -0.00028 0.00535 0.00507 2.05013 A16 1.61992 -0.00021 -0.00002 0.00505 0.00515 1.62507 A17 2.06647 -0.00050 -0.00016 -0.00624 -0.00636 2.06012 A18 2.08292 0.00118 0.00052 0.00293 0.00338 2.08630 A19 1.90243 -0.00051 -0.00024 0.00477 0.00456 1.90699 A20 2.16886 0.00121 0.00020 0.00144 0.00100 2.16986 A21 2.20282 -0.00063 -0.00022 0.00107 0.00014 2.20295 A22 1.89467 0.00026 -0.00003 0.00200 0.00152 1.89619 A23 2.20207 -0.00422 -0.00047 -0.00227 -0.00439 2.19768 A24 2.16850 0.00411 -0.00012 0.01692 0.01535 2.18385 A25 2.12399 -0.00076 0.00006 -0.00407 -0.00411 2.11989 A26 2.08318 0.00163 -0.00009 0.00911 0.00892 2.09210 A27 2.07515 -0.00084 0.00003 -0.00418 -0.00418 2.07098 A28 2.10377 0.00043 -0.00001 0.00231 0.00231 2.10608 A29 2.08232 0.00023 -0.00005 0.00314 0.00306 2.08538 A30 2.09703 -0.00065 0.00006 -0.00534 -0.00531 2.09172 A31 2.09787 -0.00005 0.00005 -0.00166 -0.00160 2.09626 A32 2.08722 0.00014 -0.00019 0.00544 0.00526 2.09248 A33 2.09808 -0.00009 0.00013 -0.00378 -0.00365 2.09443 A34 2.08789 0.00006 -0.00010 0.00245 0.00233 2.09023 A35 2.09808 -0.00005 0.00005 -0.00128 -0.00123 2.09685 A36 2.09721 -0.00001 0.00005 -0.00116 -0.00110 2.09611 A37 2.09979 -0.00010 0.00011 -0.00325 -0.00312 2.09667 A38 2.09699 -0.00012 0.00014 -0.00408 -0.00395 2.09304 A39 2.08640 0.00023 -0.00025 0.00733 0.00708 2.09348 A40 2.10189 0.00050 -0.00008 0.00435 0.00426 2.10615 A41 2.08175 0.00020 0.00006 0.00040 0.00039 2.08214 A42 2.09953 -0.00070 0.00001 -0.00467 -0.00473 2.09481 A43 2.09943 0.00141 0.00015 0.00215 0.00230 2.10173 A44 2.10946 -0.00048 -0.00015 0.00167 0.00152 2.11097 A45 2.07425 -0.00093 0.00001 -0.00381 -0.00380 2.07045 A46 2.10256 0.00046 -0.00007 0.00398 0.00388 2.10644 A47 2.08287 0.00022 0.00004 0.00085 0.00085 2.08372 A48 2.09775 -0.00068 0.00002 -0.00476 -0.00476 2.09298 A49 2.09963 -0.00006 0.00010 -0.00290 -0.00279 2.09684 A50 2.08691 0.00013 -0.00020 0.00573 0.00553 2.09244 A51 2.09663 -0.00007 0.00010 -0.00283 -0.00273 2.09390 A52 2.08814 0.00004 -0.00007 0.00165 0.00157 2.08972 A53 2.09697 0.00003 0.00003 -0.00039 -0.00036 2.09661 A54 2.09807 -0.00007 0.00004 -0.00126 -0.00121 2.09686 A55 2.09724 -0.00000 0.00001 -0.00044 -0.00044 2.09680 A56 2.09791 -0.00009 0.00011 -0.00322 -0.00311 2.09480 A57 2.08804 0.00009 -0.00012 0.00366 0.00354 2.09158 A58 2.10448 0.00048 0.00003 0.00163 0.00164 2.10612 A59 2.08071 0.00015 -0.00010 0.00375 0.00364 2.08435 A60 2.09788 -0.00064 0.00007 -0.00526 -0.00520 2.09268 A61 1.69322 0.00047 0.00002 -0.00186 -0.00197 1.69125 A62 2.27523 0.00098 -0.00008 0.00538 0.00515 2.28038 A63 2.31316 -0.00153 -0.00002 -0.00504 -0.00516 2.30800 A64 2.11526 0.00304 -0.00006 0.01199 0.01192 2.12718 A65 2.10174 -0.00256 -0.00008 -0.00624 -0.00633 2.09541 A66 2.06475 -0.00047 0.00014 -0.00545 -0.00530 2.05945 A67 2.10555 0.00003 -0.00010 0.00269 0.00259 2.10815 A68 2.08769 0.00046 0.00002 0.00228 0.00230 2.09000 A69 2.08978 -0.00049 0.00008 -0.00500 -0.00492 2.08486 A70 2.10233 0.00024 0.00002 0.00056 0.00057 2.10290 A71 2.08335 -0.00006 -0.00006 0.00149 0.00143 2.08478 A72 2.09750 -0.00017 0.00005 -0.00204 -0.00200 2.09550 A73 2.08372 -0.00019 0.00000 -0.00083 -0.00083 2.08289 A74 2.10036 0.00011 -0.00001 0.00063 0.00063 2.10098 A75 2.09911 0.00008 0.00000 0.00020 0.00020 2.09931 A76 2.09918 -0.00020 0.00003 -0.00166 -0.00163 2.09755 A77 2.09825 0.00009 0.00004 -0.00078 -0.00074 2.09751 A78 2.08575 0.00011 -0.00007 0.00243 0.00236 2.08811 A79 2.11083 0.00059 -0.00010 0.00469 0.00460 2.11542 A80 2.08830 -0.00011 -0.00004 0.00116 0.00111 2.08942 A81 2.08397 -0.00048 0.00014 -0.00577 -0.00565 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0.00007 -0.00000 -0.00007 0.00191 0.00186 0.00192 D182 -3.13748 -0.00008 0.00007 -0.00409 -0.00401 -3.14149 D183 3.13988 -0.00001 -0.00019 0.00417 0.00398 -3.13933 D184 0.00233 -0.00009 -0.00005 -0.00183 -0.00189 0.00044 D185 -0.00363 -0.00004 0.00005 -0.00303 -0.00297 -0.00661 D186 -3.13860 -0.00017 0.00007 -0.00784 -0.00776 3.13682 D187 3.13391 0.00003 -0.00008 0.00297 0.00289 3.13680 D188 -0.00106 -0.00010 -0.00006 -0.00184 -0.00190 -0.00296 D189 0.00782 0.00000 0.00009 -0.00260 -0.00253 0.00529 D190 3.13480 -0.00017 -0.00028 -0.00046 -0.00076 3.13404 D191 -3.14035 0.00013 0.00007 0.00214 0.00222 -3.13813 D192 -0.01337 -0.00005 -0.00030 0.00429 0.00399 -0.00938 D193 3.08937 0.00040 0.00043 -0.00400 -0.00348 3.08588 D194 -0.03501 -0.00031 0.00034 -0.01980 -0.01941 -0.05442 D195 0.01607 -0.00008 -0.00013 0.00054 0.00039 0.01646 D196 -3.10831 -0.00079 -0.00022 -0.01526 -0.01553 -3.12385 D197 -3.09728 0.00036 -0.00038 0.00958 0.00926 -3.08802 D198 0.05380 0.00008 -0.00060 0.00741 0.00684 0.06064 D199 -0.01958 0.00019 0.00014 0.00348 0.00362 -0.01596 D200 3.13150 -0.00009 -0.00009 0.00131 0.00120 3.13270 D201 -0.00020 -0.00009 0.00005 -0.00461 -0.00454 -0.00475 D202 -3.13950 -0.00016 -0.00003 -0.00343 -0.00345 3.14023 D203 3.12441 0.00061 0.00013 0.01105 0.01118 3.13558 D204 -0.01489 0.00054 0.00006 0.01222 0.01227 -0.00262 D205 -0.01260 0.00017 0.00004 0.00458 0.00460 -0.00800 D206 3.13573 0.00009 -0.00006 0.00474 0.00466 3.14039 D207 3.12667 0.00024 0.00011 0.00340 0.00351 3.13018 D208 -0.00818 0.00016 0.00001 0.00356 0.00357 -0.00461 D209 0.00914 -0.00006 -0.00003 -0.00060 -0.00064 0.00849 D210 -3.13259 -0.00000 -0.00002 -0.00018 -0.00021 -3.13280 D211 -3.13920 0.00001 0.00007 -0.00076 -0.00071 -3.13990 D212 0.00227 0.00008 0.00008 -0.00034 -0.00027 0.00200 D213 0.00719 -0.00012 -0.00007 -0.00341 -0.00347 0.00372 D214 3.13932 0.00018 0.00016 -0.00119 -0.00101 3.13830 D215 -3.13427 -0.00018 -0.00007 -0.00383 -0.00390 -3.13817 D216 -0.00214 0.00012 0.00016 -0.00161 -0.00145 -0.00359 Item Value Threshold Converged? Maximum Force 0.008092 0.000450 NO RMS Force 0.000954 0.000300 NO Maximum Displacement 0.517982 0.001800 NO RMS Displacement 0.111070 0.001200 NO Predicted change in Energy=-2.256540D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C43H30O Framework group C1[X(C43H30O)] Deg. of freedom 216 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 -1.209627 0.007598 0.753540 2 6 0 -0.701836 -1.257634 0.014332 3 6 0 0.654816 -1.278218 0.049991 4 6 0 1.154130 -0.006225 0.784630 5 6 0 0.661390 1.236372 -0.012053 6 6 0 -0.691608 1.255744 -0.016957 7 6 0 -1.530800 2.367504 -0.544142 8 6 0 -1.774578 2.512755 -1.917492 9 6 0 -2.545070 3.577007 -2.396596 10 6 0 -3.078353 4.510473 -1.507830 11 6 0 -2.843048 4.376118 -0.136671 12 6 0 -2.074645 3.314757 0.341098 13 1 0 -1.902098 3.205506 1.409060 14 1 0 -3.258959 5.102752 0.559587 15 1 0 -3.675568 5.341020 -1.880507 16 1 0 -2.724035 3.679206 -3.465961 17 1 0 -1.360714 1.787749 -2.614056 18 6 0 1.556598 2.283710 -0.568910 19 6 0 2.223384 3.177744 0.285818 20 6 0 3.054117 4.172120 -0.231652 21 6 0 3.232442 4.288879 -1.612249 22 6 0 2.579371 3.404473 -2.471657 23 6 0 1.745896 2.409680 -1.953725 24 1 0 1.242906 1.719407 -2.626590 25 1 0 2.715783 3.490549 -3.548611 26 1 0 3.879761 5.065631 -2.015858 27 1 0 3.563679 4.858605 0.442621 28 1 0 2.094794 3.083980 1.361295 29 6 0 -0.034618 0.075369 1.813960 30 8 0 -0.062655 0.236478 3.001842 31 6 0 2.585668 -0.007046 1.292482 32 6 0 2.889741 -0.169499 2.654780 33 6 0 4.216571 -0.224214 3.089944 34 6 0 5.265861 -0.119730 2.176608 35 6 0 4.978507 0.041337 0.820245 36 6 0 3.654353 0.094312 0.385530 37 1 0 3.451132 0.209493 -0.675528 38 1 0 5.786939 0.120774 0.095108 39 1 0 6.299223 -0.163698 2.517579 40 1 0 4.427347 -0.347525 4.151382 41 1 0 2.087017 -0.234140 3.381415 42 6 0 1.532210 -2.282972 -0.603805 43 6 0 1.433323 -2.486064 -1.991750 44 6 0 2.232184 -3.431204 -2.637162 45 6 0 3.141201 -4.196538 -1.904462 46 6 0 3.245790 -4.012836 -0.524687 47 6 0 2.451159 -3.063041 0.119581 48 1 0 2.546386 -2.923129 1.191193 49 1 0 3.951943 -4.609369 0.051073 50 1 0 3.763350 -4.935698 -2.406541 51 1 0 2.141921 -3.576297 -3.712816 52 1 0 0.713376 -1.902471 -2.560497 53 6 0 -1.576041 -2.287659 -0.595547 54 6 0 -1.407115 -3.644081 -0.267055 55 6 0 -2.201970 -4.628415 -0.854876 56 6 0 -3.179273 -4.275796 -1.787640 57 6 0 -3.355232 -2.934183 -2.130496 58 6 0 -2.563104 -1.949976 -1.537462 59 1 0 -2.704171 -0.911130 -1.817088 60 1 0 -4.113220 -2.654555 -2.860891 61 1 0 -3.800048 -5.043481 -2.246731 62 1 0 -2.059600 -5.673966 -0.585831 63 1 0 -0.643121 -3.921709 0.454334 64 6 0 -2.626024 -0.046371 1.302700 65 6 0 -3.718554 0.552449 0.656303 66 6 0 -5.016369 0.425823 1.157227 67 6 0 -5.255909 -0.309198 2.316765 68 6 0 -4.184707 -0.925027 2.965700 69 6 0 -2.889360 -0.796905 2.464223 70 1 0 -2.073572 -1.282044 2.987828 71 1 0 -4.356439 -1.509653 3.868160 72 1 0 -6.267571 -0.406828 2.707688 73 1 0 -5.842145 0.903979 0.632342 74 1 0 -3.568288 1.126827 -0.251379 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0947082 0.0829650 0.0606901 Standard basis: 6-31G(d) (6D, 7F) There are 720 symmetry adapted cartesian basis functions of A symmetry. There are 720 symmetry adapted basis functions of A symmetry. 720 basis functions, 1352 primitive gaussians, 720 cartesian basis functions 148 alpha electrons 148 beta electrons nuclear repulsion energy 5083.1876084617 Hartrees. NAtoms= 74 NActive= 74 NUniq= 74 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T 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= 720 RedAO= T EigKep= 3.14D-04 NBF= 720 NBsUse= 720 1.00D-06 EigRej= -1.00D+00 NBFU= 720 Initial guess from the checkpoint file: "/scratch/webmo-5066/610412/Gau-6467.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999542 0.006117 -0.005524 -0.029121 Ang= 3.47 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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= 2001 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1731.81311658 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=T 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 0.000354122 -0.000303877 -0.000223833 2 6 0.000236650 0.001938276 0.000549144 3 6 -0.000158256 -0.002192060 -0.000174748 4 6 0.000028593 0.004053091 -0.000161576 5 6 0.003604680 -0.001863143 0.001264190 6 6 -0.003672961 -0.000112282 -0.001829010 7 6 0.002996085 0.000616487 -0.000530915 8 6 -0.000536652 -0.001122873 0.000009557 9 6 0.000177090 -0.000135186 0.000714796 10 6 -0.000716856 -0.000548878 -0.001119429 11 6 0.000305618 0.000041127 -0.000034328 12 6 0.000030943 -0.000262727 -0.000765919 13 1 0.000194252 -0.000968106 0.000047525 14 1 0.000376112 -0.000098366 0.001585323 15 1 0.000464451 0.000774566 0.001020912 16 1 0.000594141 0.001484228 0.000116218 17 1 -0.000031365 0.000333704 -0.000524023 18 6 -0.000222997 0.000963464 -0.001100477 19 6 0.001224119 0.000079504 0.000366704 20 6 -0.000265321 0.000229019 -0.000168908 21 6 0.000835437 -0.000720184 -0.000229988 22 6 -0.000583162 -0.000257772 0.000142970 23 6 0.000325970 -0.000822240 0.000222543 24 1 0.000594349 0.000323121 -0.000427051 25 1 -0.000180634 0.001456936 -0.000243927 26 1 -0.000856221 0.000871973 0.000443538 27 1 -0.001289564 0.000024761 0.000857614 28 1 -0.000266099 -0.000822976 -0.000018125 29 6 -0.000318197 -0.001955853 -0.000982495 30 8 -0.002074989 0.000049265 0.001683161 31 6 -0.000532438 0.000176184 0.001411917 32 6 -0.000893550 0.000480085 -0.001395029 33 6 0.000662032 0.000097358 -0.000022197 34 6 0.000887066 0.000569200 0.000047553 35 6 -0.000032257 -0.000506316 0.000294593 36 6 -0.000758351 -0.001169097 0.000623870 37 1 0.000024414 0.000849889 -0.000215384 38 1 -0.001034409 0.000846544 -0.000670262 39 1 -0.001320900 -0.000275416 -0.000363754 40 1 -0.000719792 -0.001268399 0.000195126 41 1 0.000568050 -0.000918104 0.001057524 42 6 -0.000147130 -0.000321076 -0.000213455 43 6 -0.000176552 -0.000842960 0.000594568 44 6 -0.000530388 -0.000167641 -0.000242505 45 6 0.000217027 -0.000367343 0.001593667 46 6 0.000201022 0.000084544 -0.000456893 47 6 0.001261623 -0.000324960 -0.000447660 48 1 0.000024017 0.000422097 -0.000470615 49 1 -0.000981184 -0.000609391 -0.001247385 50 1 -0.000324566 0.000239275 -0.001241683 51 1 0.000312428 0.001088958 -0.001233464 52 1 0.000990656 0.000303615 0.000514236 53 6 -0.000077577 0.000230164 0.000111948 54 6 -0.000445375 0.001024279 0.000547827 55 6 0.000425446 0.000256390 0.000023771 56 6 -0.001113453 -0.000190980 0.000967309 57 6 0.000005257 -0.000019801 -0.000387375 58 6 -0.000606696 0.000574331 -0.000689813 59 1 0.000178179 -0.000196519 -0.001003607 60 1 0.001474737 0.000837804 -0.000116814 61 1 0.001058788 0.000096942 -0.000784732 62 1 0.000598417 -0.000624914 -0.001349441 63 1 -0.000996426 -0.000346737 -0.000218308 64 6 -0.001370279 0.000388688 0.001645242 65 6 -0.000840607 -0.002113047 0.000372697 66 6 -0.000187883 -0.000162763 -0.000226556 67 6 -0.000810378 0.000638133 -0.000250665 68 6 0.000158693 0.000481712 -0.000132469 69 6 0.001380943 -0.001137758 0.000282012 70 1 0.000503836 -0.000141006 0.000168754 71 1 0.000504615 -0.001362921 -0.000042434 72 1 0.001182116 -0.000493844 0.000560501 73 1 0.001180205 0.000556093 0.000735888 74 1 -0.001068712 0.002265706 0.001184052 ------------------------------------------------------------------- Cartesian Forces: Max 0.004053091 RMS 0.000921279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006377299 RMS 0.001125894 Search for a local minimum. Step number 7 out of a maximum of 442 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -5.16D-04 DEPred=-2.26D-03 R= 2.29D-01 Trust test= 2.29D-01 RLast= 4.64D-01 DXMaxT set to 1.62D+00 ITU= 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00464 0.00553 0.00792 0.01093 0.01337 Eigenvalues --- 0.01367 0.01527 0.01852 0.01864 0.01879 Eigenvalues --- 0.01978 0.02198 0.02693 0.02734 0.02749 Eigenvalues --- 0.02750 0.02768 0.02773 0.02779 0.02784 Eigenvalues --- 0.02789 0.02791 0.02797 0.02801 0.02803 Eigenvalues --- 0.02803 0.02810 0.02814 0.02818 0.02819 Eigenvalues --- 0.02820 0.02822 0.02823 0.02829 0.02838 Eigenvalues --- 0.02841 0.02842 0.02843 0.02844 0.02845 Eigenvalues --- 0.02850 0.02863 0.02863 0.02863 0.02864 Eigenvalues --- 0.02864 0.02865 0.02866 0.02866 0.02866 Eigenvalues --- 0.02867 0.02869 0.02870 0.02871 0.02871 Eigenvalues --- 0.02871 0.02874 0.02876 0.02876 0.02877 Eigenvalues --- 0.02879 0.02879 0.02881 0.02887 0.02890 Eigenvalues --- 0.02924 0.03011 0.04335 0.04497 0.05457 Eigenvalues --- 0.06716 0.09360 0.10057 0.15076 0.15237 Eigenvalues --- 0.15980 0.15991 0.15997 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16021 0.16078 0.16128 Eigenvalues --- 0.20250 0.21642 0.21980 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.22001 0.22009 0.22036 0.22056 0.23441 Eigenvalues --- 0.23463 0.23473 0.23478 0.23510 0.24333 Eigenvalues --- 0.24685 0.24766 0.24816 0.24882 0.24979 Eigenvalues --- 0.24988 0.24995 0.25074 0.25387 0.26139 Eigenvalues --- 0.26560 0.27318 0.28104 0.29090 0.30083 Eigenvalues --- 0.30912 0.32923 0.33184 0.33203 0.33218 Eigenvalues --- 0.33224 0.33230 0.33236 0.33237 0.33243 Eigenvalues --- 0.33258 0.33269 0.33275 0.33290 0.33294 Eigenvalues --- 0.33298 0.33303 0.33312 0.33319 0.33324 Eigenvalues --- 0.33336 0.33348 0.33372 0.33381 0.33399 Eigenvalues --- 0.33409 0.33598 0.33680 0.33769 0.33896 Eigenvalues --- 0.34192 0.38425 0.40227 0.45213 0.47771 Eigenvalues --- 0.50186 0.50247 0.50255 0.50323 0.50399 Eigenvalues --- 0.50412 0.50424 0.50449 0.50475 0.50542 Eigenvalues --- 0.50563 0.50652 0.53419 0.54282 0.54335 Eigenvalues --- 0.54852 0.55536 0.55602 0.55675 0.55793 Eigenvalues --- 0.55840 0.55943 0.56000 0.56389 0.56438 Eigenvalues --- 0.56458 0.56460 0.56494 0.56650 0.56678 Eigenvalues --- 0.56688 0.56726 0.56754 0.57014 0.57031 Eigenvalues --- 0.57033 0.57067 0.57116 0.57194 0.57637 Eigenvalues --- 1.01012 RFO step: Lambda=-9.12969832D-04 EMin= 4.63509611D-03 Quartic linear search produced a step of -0.41930. Iteration 1 RMS(Cart)= 0.04483343 RMS(Int)= 0.00045948 Iteration 2 RMS(Cart)= 0.00086110 RMS(Int)= 0.00007294 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00007294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93065 -0.00359 -0.00179 -0.00464 -0.00643 2.92422 R2 2.93965 0.00222 0.00037 0.00039 0.00063 2.94028 R3 2.99373 -0.00283 -0.00522 0.00031 -0.00477 2.98896 R4 2.87255 -0.00269 -0.00465 -0.00074 -0.00539 2.86716 R5 2.56488 -0.00032 -0.00287 0.00071 -0.00216 2.56273 R6 2.80109 -0.00212 -0.00245 -0.00115 -0.00359 2.79750 R7 2.93180 -0.00201 -0.00269 -0.00282 -0.00551 2.92629 R8 2.80725 -0.00235 -0.00217 -0.00220 -0.00437 2.80287 R9 2.94066 -0.00189 -0.00054 -0.00025 -0.00077 2.93989 R10 2.97552 -0.00083 -0.00253 -0.00112 -0.00355 2.97197 R11 2.87040 -0.00309 -0.00528 -0.00108 -0.00636 2.86404 R12 2.55707 0.00082 0.00260 0.00042 0.00285 2.55993 R13 2.80827 -0.00132 -0.00122 -0.00124 -0.00246 2.80581 R14 2.81447 -0.00201 0.00009 -0.00392 -0.00383 2.81064 R15 2.65008 -0.00030 -0.00197 0.00176 -0.00021 2.64986 R16 2.65687 -0.00087 -0.00134 0.00024 -0.00111 2.65576 R17 2.64280 -0.00167 -0.00183 -0.00068 -0.00251 2.64029 R18 2.05461 -0.00061 -0.00143 0.00043 -0.00099 2.05362 R19 2.63592 -0.00022 -0.00113 0.00100 -0.00012 2.63579 R20 2.05799 -0.00153 -0.00133 -0.00263 -0.00396 2.05404 R21 2.64122 -0.00036 -0.00099 0.00052 -0.00046 2.64076 R22 2.05743 -0.00136 -0.00151 -0.00195 -0.00346 2.05397 R23 2.63561 -0.00131 -0.00181 0.00015 -0.00166 2.63395 R24 2.05777 -0.00154 -0.00125 -0.00274 -0.00399 2.05378 R25 2.05473 -0.00084 -0.00084 -0.00138 -0.00222 2.05251 R26 2.65536 -0.00086 -0.00176 0.00095 -0.00081 2.65455 R27 2.65196 -0.00051 -0.00154 0.00097 -0.00056 2.65140 R28 2.63661 -0.00140 -0.00188 -0.00006 -0.00194 2.63467 R29 2.05449 -0.00079 -0.00082 -0.00144 -0.00227 2.05222 R30 2.63986 -0.00033 -0.00088 0.00054 -0.00035 2.63951 R31 2.05760 -0.00148 -0.00124 -0.00259 -0.00382 2.05378 R32 2.63700 -0.00046 -0.00102 0.00046 -0.00056 2.63644 R33 2.05734 -0.00130 -0.00145 -0.00185 -0.00330 2.05404 R34 2.64058 -0.00150 -0.00180 -0.00028 -0.00207 2.63851 R35 2.05785 -0.00144 -0.00131 -0.00240 -0.00371 2.05414 R36 2.05470 -0.00079 -0.00113 -0.00058 -0.00172 2.05298 R37 2.26594 -0.00122 -0.00005 -0.00051 -0.00056 2.26538 R38 2.65552 -0.00130 -0.00119 -0.00041 -0.00160 2.65392 R39 2.65567 -0.00108 -0.00159 0.00023 -0.00136 2.65430 R40 2.64078 -0.00058 -0.00101 0.00035 -0.00066 2.64012 R41 2.04976 -0.00142 -0.00114 -0.00293 -0.00407 2.04569 R42 2.63623 -0.00060 -0.00131 0.00058 -0.00073 2.63550 R43 2.05823 -0.00145 -0.00134 -0.00243 -0.00377 2.05446 R44 2.63766 -0.00011 -0.00090 0.00076 -0.00014 2.63752 R45 2.05801 -0.00140 -0.00147 -0.00208 -0.00354 2.05446 R46 2.63559 -0.00113 -0.00120 -0.00044 -0.00164 2.63395 R47 2.05772 -0.00147 -0.00133 -0.00247 -0.00380 2.05392 R48 2.05312 -0.00083 -0.00151 -0.00062 -0.00213 2.05100 R49 2.65734 -0.00052 -0.00036 -0.00036 -0.00072 2.65662 R50 2.65657 -0.00118 -0.00188 0.00059 -0.00130 2.65527 R51 2.63752 -0.00158 -0.00253 0.00031 -0.00221 2.63531 R52 2.05483 -0.00103 -0.00149 -0.00071 -0.00220 2.05264 R53 2.63811 -0.00010 -0.00025 0.00025 0.00001 2.63812 R54 2.05818 -0.00156 -0.00131 -0.00275 -0.00406 2.05412 R55 2.63782 0.00014 -0.00150 0.00192 0.00042 2.63824 R56 2.05755 -0.00131 -0.00151 -0.00178 -0.00329 2.05426 R57 2.63793 -0.00144 -0.00110 -0.00092 -0.00202 2.63592 R58 2.05798 -0.00158 -0.00122 -0.00291 -0.00414 2.05385 R59 2.05015 0.00057 -0.00003 0.00091 0.00088 2.05103 R60 2.65661 -0.00050 -0.00079 0.00013 -0.00066 2.65595 R61 2.65608 -0.00104 -0.00207 0.00097 -0.00111 2.65497 R62 2.63631 -0.00153 -0.00227 0.00016 -0.00211 2.63421 R63 2.05378 -0.00100 -0.00120 -0.00100 -0.00220 2.05159 R64 2.63853 -0.00002 -0.00036 0.00037 0.00001 2.63854 R65 2.05783 -0.00149 -0.00127 -0.00259 -0.00386 2.05398 R66 2.63780 0.00002 -0.00120 0.00133 0.00013 2.63793 R67 2.05752 -0.00132 -0.00151 -0.00185 -0.00336 2.05416 R68 2.63738 -0.00143 -0.00142 -0.00063 -0.00204 2.63534 R69 2.05817 -0.00160 -0.00132 -0.00280 -0.00413 2.05404 R70 2.05041 0.00092 0.00014 0.00099 0.00113 2.05154 R71 2.65238 -0.00048 -0.00186 0.00067 -0.00119 2.65119 R72 2.66028 -0.00238 -0.00229 -0.00030 -0.00258 2.65769 R73 2.63973 -0.00070 -0.00086 -0.00050 -0.00137 2.63836 R74 2.04961 -0.00248 -0.00215 -0.00106 -0.00322 2.04640 R75 2.63355 0.00003 -0.00080 0.00101 0.00020 2.63375 R76 2.05802 -0.00147 -0.00135 -0.00241 -0.00376 2.05426 R77 2.63739 -0.00058 -0.00108 0.00043 -0.00065 2.63675 R78 2.05782 -0.00139 -0.00146 -0.00208 -0.00354 2.05428 R79 2.63603 -0.00135 -0.00163 0.00015 -0.00147 2.63455 R80 2.05773 -0.00141 -0.00130 -0.00233 -0.00363 2.05410 R81 2.04844 0.00035 0.00041 -0.00200 -0.00160 2.04685 A1 1.88543 0.00055 0.00394 0.00026 0.00416 1.88960 A2 1.68213 0.00050 0.00155 -0.00526 -0.00374 1.67839 A3 2.03569 -0.00316 -0.00957 -0.00366 -0.01312 2.02257 A4 1.62105 -0.00020 -0.00500 0.00842 0.00339 1.62443 A5 2.11497 0.00333 0.01121 -0.00273 0.00846 2.12343 A6 2.03846 -0.00103 -0.00333 0.00517 0.00177 2.04023 A7 1.90406 -0.00009 0.00167 -0.00213 -0.00052 1.90354 A8 2.17722 -0.00585 -0.00831 -0.00242 -0.01072 2.16650 A9 2.20157 0.00594 0.00660 0.00479 0.01141 2.21298 A10 1.89832 -0.00001 -0.00153 0.00215 0.00062 1.89894 A11 2.20068 0.00411 0.00700 0.00162 0.00873 2.20941 A12 2.18077 -0.00404 -0.00719 -0.00085 -0.00799 2.17278 A13 1.88636 0.00035 -0.00205 -0.00254 -0.00463 1.88173 A14 1.68007 -0.00021 0.00545 -0.00354 0.00191 1.68199 A15 2.05013 -0.00066 -0.00212 -0.00604 -0.00826 2.04187 A16 1.62507 0.00062 -0.00216 0.00515 0.00296 1.62803 A17 2.06012 -0.00083 0.00266 -0.00774 -0.00526 2.05486 A18 2.08630 0.00115 -0.00142 0.01823 0.01689 2.10320 A19 1.90699 -0.00025 -0.00191 -0.00030 -0.00222 1.90477 A20 2.16986 0.00014 -0.00042 0.00465 0.00451 2.17436 A21 2.20295 0.00012 -0.00006 -0.00240 -0.00215 2.20081 A22 1.89619 -0.00096 -0.00064 -0.00055 -0.00102 1.89517 A23 2.19768 0.00537 0.00184 0.00513 0.00769 2.20537 A24 2.18385 -0.00439 -0.00644 -0.00036 -0.00617 2.17768 A25 2.11989 -0.00142 0.00172 -0.00680 -0.00504 2.11485 A26 2.09210 0.00128 -0.00374 0.00847 0.00477 2.09687 A27 2.07098 0.00013 0.00175 -0.00147 0.00029 2.07127 A28 2.10608 0.00001 -0.00097 0.00100 0.00002 2.10610 A29 2.08538 -0.00013 -0.00128 0.00079 -0.00048 2.08490 A30 2.09172 0.00012 0.00223 -0.00179 0.00045 2.09217 A31 2.09626 0.00014 0.00067 -0.00012 0.00055 2.09681 A32 2.09248 -0.00055 -0.00220 -0.00052 -0.00272 2.08976 A33 2.09443 0.00041 0.00153 0.00065 0.00218 2.09661 A34 2.09023 -0.00042 -0.00098 -0.00036 -0.00134 2.08889 A35 2.09685 0.00017 0.00052 -0.00005 0.00046 2.09731 A36 2.09611 0.00025 0.00046 0.00041 0.00087 2.09698 A37 2.09667 0.00037 0.00131 0.00007 0.00137 2.09804 A38 2.09304 0.00037 0.00166 0.00039 0.00205 2.09509 A39 2.09348 -0.00073 -0.00297 -0.00046 -0.00343 2.09005 A40 2.10615 -0.00022 -0.00179 0.00089 -0.00090 2.10525 A41 2.08214 0.00015 -0.00016 0.00130 0.00116 2.08330 A42 2.09481 0.00008 0.00198 -0.00219 -0.00019 2.09462 A43 2.10173 0.00072 -0.00096 0.00492 0.00396 2.10568 A44 2.11097 -0.00082 -0.00064 -0.00318 -0.00381 2.10716 A45 2.07045 0.00011 0.00159 -0.00174 -0.00014 2.07031 A46 2.10644 -0.00024 -0.00163 0.00083 -0.00079 2.10565 A47 2.08372 0.00011 -0.00036 0.00127 0.00092 2.08464 A48 2.09298 0.00013 0.00200 -0.00209 -0.00009 2.09290 A49 2.09684 0.00035 0.00117 0.00020 0.00137 2.09821 A50 2.09244 -0.00066 -0.00232 -0.00077 -0.00309 2.08935 A51 2.09390 0.00030 0.00115 0.00057 0.00172 2.09562 A52 2.08972 -0.00033 -0.00066 -0.00042 -0.00108 2.08864 A53 2.09661 0.00019 0.00015 0.00056 0.00071 2.09732 A54 2.09686 0.00013 0.00051 -0.00014 0.00037 2.09722 A55 2.09680 0.00000 0.00018 -0.00016 0.00003 2.09683 A56 2.09480 0.00038 0.00130 0.00058 0.00188 2.09668 A57 2.09158 -0.00038 -0.00149 -0.00042 -0.00190 2.08968 A58 2.10612 0.00010 -0.00069 0.00129 0.00061 2.10673 A59 2.08435 -0.00015 -0.00153 0.00080 -0.00073 2.08363 A60 2.09268 0.00005 0.00218 -0.00207 0.00012 2.09280 A61 1.69125 0.00015 0.00083 -0.00085 -0.00005 1.69120 A62 2.28038 -0.00166 -0.00216 0.00120 -0.00117 2.27921 A63 2.30800 0.00165 0.00216 0.00159 0.00355 2.31155 A64 2.12718 0.00099 -0.00500 0.01012 0.00512 2.13230 A65 2.09541 -0.00217 0.00266 -0.01050 -0.00785 2.08756 A66 2.05945 0.00118 0.00222 0.00076 0.00298 2.06242 A67 2.10815 -0.00074 -0.00109 -0.00141 -0.00250 2.10565 A68 2.09000 0.00024 -0.00096 0.00216 0.00119 2.09119 A69 2.08486 0.00050 0.00206 -0.00069 0.00137 2.08623 A70 2.10290 0.00013 -0.00024 0.00116 0.00093 2.10383 A71 2.08478 -0.00030 -0.00060 -0.00101 -0.00161 2.08317 A72 2.09550 0.00017 0.00084 -0.00016 0.00068 2.09618 A73 2.08289 -0.00004 0.00035 -0.00043 -0.00008 2.08281 A74 2.10098 -0.00003 -0.00026 0.00012 -0.00014 2.10084 A75 2.09931 0.00007 -0.00009 0.00030 0.00022 2.09953 A76 2.09755 0.00000 0.00068 -0.00063 0.00005 2.09761 A77 2.09751 0.00026 0.00031 0.00098 0.00129 2.09880 A78 2.08811 -0.00026 -0.00099 -0.00035 -0.00133 2.08677 A79 2.11542 -0.00053 -0.00193 0.00054 -0.00139 2.11404 A80 2.08942 -0.00002 -0.00047 -0.00009 -0.00056 2.08886 A81 2.07832 0.00055 0.00237 -0.00041 0.00196 2.08028 A82 2.08351 0.00187 -0.00055 0.00441 0.00387 2.08738 A83 2.13521 -0.00275 -0.00136 -0.00481 -0.00615 2.12906 A84 2.06431 0.00089 0.00198 0.00043 0.00240 2.06671 A85 2.11060 -0.00041 -0.00125 -0.00002 -0.00127 2.10933 A86 2.07750 0.00041 -0.00139 0.00315 0.00177 2.07927 A87 2.09501 -0.00000 0.00267 -0.00314 -0.00046 2.09455 A88 2.09582 0.00017 0.00076 0.00000 0.00076 2.09658 A89 2.09379 -0.00070 -0.00242 -0.00105 -0.00347 2.09032 A90 2.09356 0.00053 0.00167 0.00105 0.00273 2.09629 A91 2.08913 -0.00045 -0.00098 -0.00032 -0.00130 2.08783 A92 2.09696 0.00022 0.00045 0.00013 0.00058 2.09754 A93 2.09709 0.00022 0.00053 0.00020 0.00073 2.09782 A94 2.09798 0.00039 0.00158 0.00007 0.00165 2.09963 A95 2.09334 0.00044 0.00176 0.00061 0.00237 2.09571 A96 2.09186 -0.00083 -0.00335 -0.00067 -0.00402 2.08784 A97 2.10850 -0.00059 -0.00209 -0.00014 -0.00222 2.10628 A98 2.08758 0.00002 -0.00042 0.00077 0.00037 2.08795 A99 2.08709 0.00058 0.00248 -0.00064 0.00186 2.08895 A100 2.09841 0.00227 0.00022 0.00428 0.00451 2.10292 A101 2.12112 -0.00324 -0.00257 -0.00374 -0.00631 2.11481 A102 2.06325 0.00099 0.00251 -0.00041 0.00210 2.06535 A103 2.11048 -0.00059 -0.00171 0.00024 -0.00147 2.10901 A104 2.07835 0.00053 -0.00104 0.00300 0.00196 2.08031 A105 2.09435 0.00006 0.00275 -0.00323 -0.00048 2.09387 A106 2.09682 0.00022 0.00073 0.00020 0.00093 2.09775 A107 2.09308 -0.00070 -0.00221 -0.00121 -0.00342 2.08966 A108 2.09329 0.00048 0.00148 0.00101 0.00248 2.09578 A109 2.08869 -0.00031 -0.00064 -0.00040 -0.00104 2.08765 A110 2.09751 0.00014 0.00017 0.00025 0.00043 2.09794 A111 2.09698 0.00017 0.00047 0.00015 0.00062 2.09760 A112 2.09656 0.00026 0.00112 -0.00000 0.00111 2.09767 A113 2.09349 0.00047 0.00153 0.00088 0.00241 2.09590 A114 2.09313 -0.00073 -0.00265 -0.00087 -0.00352 2.08961 A115 2.11054 -0.00057 -0.00200 0.00038 -0.00162 2.10892 A116 2.08752 -0.00003 -0.00079 0.00084 0.00005 2.08757 A117 2.08505 0.00060 0.00279 -0.00124 0.00155 2.08660 A118 2.14572 0.00511 0.00891 -0.00723 0.00168 2.14739 A119 2.08439 -0.00638 -0.01166 0.00605 -0.00561 2.07878 A120 2.05086 0.00125 0.00288 0.00073 0.00360 2.05446 A121 2.11690 -0.00121 -0.00276 0.00017 -0.00258 2.11432 A122 2.09845 0.00094 -0.00009 0.00093 0.00086 2.09931 A123 2.06784 0.00027 0.00279 -0.00109 0.00171 2.06955 A124 2.10119 0.00022 0.00085 -0.00042 0.00043 2.10162 A125 2.08500 -0.00042 -0.00130 -0.00044 -0.00174 2.08326 A126 2.09699 0.00020 0.00045 0.00085 0.00131 2.09830 A127 2.08021 -0.00012 0.00042 -0.00037 0.00005 2.08027 A128 2.10095 0.00021 -0.00014 0.00057 0.00042 2.10137 A129 2.10200 -0.00009 -0.00027 -0.00021 -0.00049 2.10152 A130 2.10024 -0.00014 -0.00072 0.00101 0.00029 2.10053 A131 2.09580 0.00044 0.00102 0.00061 0.00164 2.09743 A132 2.08715 -0.00030 -0.00030 -0.00162 -0.00192 2.08522 A133 2.11682 -0.00000 -0.00069 -0.00119 -0.00189 2.11493 A134 2.09022 -0.00043 -0.00184 0.00283 0.00099 2.09120 A135 2.07613 0.00043 0.00253 -0.00164 0.00088 2.07701 D1 1.09836 -0.00070 -0.00762 -0.00792 -0.01559 1.08278 D2 -2.06960 -0.00057 -0.00923 0.00153 -0.00787 -2.07747 D3 -0.56209 -0.00073 -0.00340 -0.01512 -0.01850 -0.58059 D4 2.55313 -0.00061 -0.00501 -0.00567 -0.01078 2.54235 D5 -2.73155 0.00168 0.00402 -0.01606 -0.01200 -2.74355 D6 0.38367 0.00181 0.00241 -0.00661 -0.00429 0.37939 D7 -1.06533 -0.00003 0.00806 -0.00971 -0.00160 -1.06694 D8 2.18407 0.00009 0.04528 -0.05121 -0.00617 2.17790 D9 0.63921 0.00049 0.00835 -0.01242 -0.00401 0.63521 D10 -2.39457 0.00061 0.04557 -0.05392 -0.00857 -2.40314 D11 2.80200 0.00060 0.00549 -0.00077 0.00489 2.80689 D12 -0.23178 0.00072 0.04271 -0.04227 0.00033 -0.23146 D13 0.89853 0.00022 -0.00447 0.01160 0.00710 0.90563 D14 -2.32657 0.00194 0.00733 0.03441 0.04169 -2.28488 D15 -0.99527 -0.00035 -0.00791 0.01068 0.00279 -0.99248 D16 2.06282 0.00137 0.00389 0.03349 0.03737 2.10019 D17 3.06595 -0.00378 -0.01657 0.00600 -0.01056 3.05538 D18 -0.15915 -0.00206 -0.00477 0.02881 0.02403 -0.13513 D19 -1.75803 0.00050 0.02499 0.03088 0.05581 -1.70222 D20 1.31007 0.00016 0.02719 0.02356 0.05070 1.36077 D21 0.59968 0.00155 0.03366 0.02275 0.05638 0.65605 D22 -2.61541 0.00121 0.03586 0.01543 0.05127 -2.56414 D23 2.55097 0.00301 0.03249 0.03687 0.06943 2.62040 D24 -0.66412 0.00267 0.03469 0.02955 0.06433 -0.59980 D25 -0.02583 0.00083 0.00837 0.01415 0.02253 -0.00330 D26 -3.08187 0.00029 0.02633 -0.02216 0.00384 -3.07803 D27 -3.14059 0.00092 0.01033 0.00467 0.01498 -3.12561 D28 0.08656 0.00039 0.02830 -0.03163 -0.00371 0.08285 D29 -2.21822 0.00008 -0.01907 0.01639 -0.00265 -2.22087 D30 0.95495 -0.00080 -0.02908 0.01128 -0.01778 0.93717 D31 0.89251 0.00010 -0.02111 0.02731 0.00619 0.89870 D32 -2.21751 -0.00078 -0.03111 0.02221 -0.00893 -2.22644 D33 -1.05762 -0.00170 -0.00928 -0.01062 -0.01986 -1.07748 D34 0.60654 -0.00107 -0.01004 -0.00671 -0.01674 0.58980 D35 2.84093 -0.00014 -0.00892 0.01018 0.00129 2.84222 D36 1.99964 -0.00068 -0.02572 0.02532 -0.00066 1.99898 D37 -2.61939 -0.00005 -0.02648 0.02923 0.00247 -2.61693 D38 -0.38500 0.00088 -0.02536 0.04612 0.02050 -0.36451 D39 0.99576 0.00047 -0.02752 0.03269 0.00520 1.00096 D40 -2.12657 -0.00010 -0.03640 0.03103 -0.00534 -2.13191 D41 -2.04697 -0.00043 -0.00739 -0.00943 -0.01685 -2.06382 D42 1.11389 -0.00100 -0.01626 -0.01109 -0.02739 1.08650 D43 1.09109 0.00030 0.00828 -0.00744 0.00076 1.09185 D44 -2.13417 0.00038 -0.01399 0.01645 0.00235 -2.13182 D45 -0.61272 0.00028 0.00344 -0.00518 -0.00179 -0.61451 D46 2.44520 0.00036 -0.01882 0.01871 -0.00020 2.44500 D47 -2.81244 -0.00118 0.00549 -0.02751 -0.02207 -2.83451 D48 0.24549 -0.00110 -0.01678 -0.00362 -0.02048 0.22500 D49 -0.91233 0.00059 0.00713 -0.00336 0.00378 -0.90855 D50 2.31483 -0.00092 -0.00474 -0.02670 -0.03145 2.28338 D51 0.98275 0.00101 0.00527 -0.00558 -0.00031 0.98244 D52 -2.07327 -0.00050 -0.00661 -0.02892 -0.03554 -2.10881 D53 -3.12093 0.00096 0.00635 -0.00301 0.00331 -3.11762 D54 0.10624 -0.00055 -0.00553 -0.02635 -0.03192 0.07432 D55 -1.82619 -0.00074 0.01964 -0.05128 -0.03158 -1.85777 D56 1.26292 -0.00059 0.01714 -0.04264 -0.02547 1.23745 D57 2.14787 0.00046 0.02238 -0.03070 -0.00837 2.13950 D58 -1.04621 0.00062 0.01987 -0.02207 -0.00226 -1.04847 D59 0.19551 -0.00064 0.02435 -0.04613 -0.02176 0.17375 D60 -2.99856 -0.00049 0.02185 -0.03750 -0.01566 -3.01422 D61 -0.02020 -0.00019 -0.00735 0.01138 0.00401 -0.01619 D62 3.01464 0.00044 -0.04306 0.05289 0.00954 3.02418 D63 -3.07614 -0.00028 0.01548 -0.01350 0.00199 -3.07415 D64 -0.04129 0.00035 -0.02023 0.02801 0.00752 -0.03377 D65 -1.22838 -0.00004 0.02706 -0.02651 0.00055 -1.22783 D66 1.92276 -0.00016 0.02759 -0.02773 -0.00014 1.92262 D67 1.81526 0.00004 0.00085 0.00164 0.00249 1.81775 D68 -1.31677 -0.00008 0.00138 0.00042 0.00180 -1.31498 D69 -1.87074 0.00102 -0.05369 0.06958 0.01584 -1.85490 D70 1.29352 0.00125 -0.04432 0.05927 0.01493 1.30845 D71 1.39583 0.00081 -0.01137 0.02140 0.01007 1.40590 D72 -1.72309 0.00104 -0.00200 0.01109 0.00915 -1.71393 D73 -3.12115 -0.00004 0.00975 -0.01329 -0.00357 -3.12471 D74 0.02272 0.00013 0.01391 -0.01488 -0.00099 0.02173 D75 -0.00196 -0.00025 0.00035 -0.00297 -0.00261 -0.00457 D76 -3.14128 -0.00008 0.00451 -0.00457 -0.00004 -3.14131 D77 3.12152 -0.00010 -0.01102 0.01246 0.00141 3.12293 D78 -0.03470 0.00016 -0.00294 0.01247 0.00953 -0.02517 D79 0.00197 0.00014 -0.00192 0.00252 0.00060 0.00256 D80 3.12893 0.00040 0.00617 0.00253 0.00872 3.13765 D81 0.00259 0.00013 0.00034 0.00096 0.00129 0.00388 D82 3.13855 0.00015 0.00010 0.00227 0.00236 3.14091 D83 -3.14128 -0.00003 -0.00385 0.00256 -0.00130 3.14061 D84 -0.00533 -0.00002 -0.00410 0.00388 -0.00022 -0.00555 D85 -0.00318 0.00010 0.00051 0.00157 0.00208 -0.00110 D86 3.13813 -0.00002 -0.00016 0.00001 -0.00014 3.13799 D87 -3.13913 0.00009 0.00077 0.00026 0.00102 -3.13811 D88 0.00218 -0.00003 0.00010 -0.00130 -0.00120 0.00098 D89 0.00318 -0.00021 -0.00207 -0.00202 -0.00408 -0.00090 D90 -3.14049 -0.00019 -0.00128 -0.00295 -0.00423 3.13847 D91 -3.13813 -0.00009 -0.00140 -0.00046 -0.00186 -3.13999 D92 0.00138 -0.00007 -0.00062 -0.00139 -0.00201 -0.00062 D93 -0.00260 0.00009 0.00279 -0.00004 0.00275 0.00015 D94 -3.12946 -0.00018 -0.00536 -0.00008 -0.00544 -3.13490 D95 3.14108 0.00007 0.00200 0.00088 0.00288 -3.13923 D96 0.01422 -0.00020 -0.00615 0.00084 -0.00530 0.00892 D97 -3.12974 0.00004 0.00489 -0.00369 0.00120 -3.12854 D98 0.02177 -0.00023 -0.00144 -0.00509 -0.00655 0.01522 D99 0.00252 0.00015 0.00436 -0.00251 0.00185 0.00437 D100 -3.12916 -0.00012 -0.00197 -0.00391 -0.00589 -3.13505 D101 3.13123 0.00002 -0.00356 0.00381 0.00025 3.13148 D102 -0.01842 0.00001 -0.00695 0.00672 -0.00024 -0.01866 D103 -0.00098 -0.00010 -0.00303 0.00257 -0.00045 -0.00143 D104 3.13256 -0.00011 -0.00642 0.00548 -0.00094 3.13162 D105 -0.00043 -0.00014 -0.00361 0.00047 -0.00314 -0.00358 D106 3.14049 -0.00013 -0.00227 -0.00105 -0.00332 3.13717 D107 3.13120 0.00013 0.00277 0.00189 0.00465 3.13584 D108 -0.01107 0.00014 0.00411 0.00037 0.00447 -0.00660 D109 -0.00323 0.00009 0.00143 0.00156 0.00299 -0.00024 D110 3.14030 0.00006 0.00136 0.00007 0.00143 -3.14146 D111 3.13904 0.00008 0.00009 0.00308 0.00316 -3.14099 D112 -0.00062 0.00005 0.00002 0.00159 0.00160 0.00098 D113 0.00476 -0.00004 -0.00009 -0.00149 -0.00159 0.00317 D114 -3.14052 0.00002 0.00009 -0.00027 -0.00018 -3.14069 D115 -3.13877 -0.00002 -0.00002 -0.00000 -0.00003 -3.13879 D116 -0.00085 0.00004 0.00017 0.00122 0.00138 0.00053 D117 -0.00266 0.00005 0.00092 -0.00059 0.00033 -0.00233 D118 -3.13615 0.00006 0.00436 -0.00353 0.00082 -3.13533 D119 -3.14057 -0.00001 0.00072 -0.00182 -0.00108 3.14153 D120 0.00911 -0.00000 0.00417 -0.00475 -0.00059 0.00852 D121 3.09325 0.00019 -0.00237 0.01069 0.00833 3.10158 D122 -0.06921 0.00031 -0.00164 0.01388 0.01226 -0.05696 D123 0.00310 0.00013 0.00007 0.00256 0.00262 0.00572 D124 3.12382 0.00026 0.00080 0.00576 0.00655 3.13037 D125 -3.09564 -0.00024 0.00355 -0.01160 -0.00804 -3.10368 D126 0.03872 -0.00017 0.00068 -0.00626 -0.00559 0.03312 D127 -0.00452 -0.00009 0.00090 -0.00300 -0.00210 -0.00661 D128 3.12984 -0.00002 -0.00197 0.00233 0.00035 3.13019 D129 -0.00128 -0.00007 -0.00020 -0.00086 -0.00105 -0.00233 D130 3.13824 -0.00001 -0.00072 0.00107 0.00035 3.13859 D131 -3.12206 -0.00019 -0.00089 -0.00407 -0.00496 -3.12702 D132 0.01746 -0.00013 -0.00141 -0.00215 -0.00356 0.01390 D133 0.00075 -0.00004 -0.00061 -0.00050 -0.00111 -0.00036 D134 -3.14042 -0.00000 -0.00163 0.00158 -0.00006 -3.14047 D135 -3.13876 -0.00010 -0.00009 -0.00244 -0.00252 -3.14128 D136 0.00326 -0.00006 -0.00111 -0.00036 -0.00146 0.00180 D137 -0.00213 0.00008 0.00157 0.00008 0.00164 -0.00049 D138 -3.13780 0.00000 0.00062 -0.00092 -0.00032 -3.13811 D139 3.13903 0.00004 0.00259 -0.00200 0.00059 3.13962 D140 0.00337 -0.00004 0.00164 -0.00300 -0.00137 0.00200 D141 0.00410 -0.00001 -0.00174 0.00172 -0.00003 0.00407 D142 -3.13030 -0.00009 0.00114 -0.00359 -0.00245 -3.13276 D143 3.13980 0.00007 -0.00079 0.00272 0.00193 -3.14146 D144 0.00540 -0.00000 0.00209 -0.00259 -0.00050 0.00490 D145 -3.13014 -0.00014 -0.00557 0.00247 -0.00312 -3.13326 D146 -0.00123 -0.00002 0.00010 0.00093 0.00103 -0.00020 D147 -0.00703 0.00036 0.00294 0.00400 0.00695 -0.00008 D148 3.12187 0.00049 0.00862 0.00246 0.01110 3.13298 D149 3.12423 0.00022 0.00589 -0.00206 0.00381 3.12804 D150 -0.02082 0.00034 0.01275 -0.00431 0.00843 -0.01239 D151 0.00170 -0.00035 -0.00289 -0.00374 -0.00662 -0.00493 D152 3.13984 -0.00024 0.00397 -0.00599 -0.00201 3.13783 D153 0.00565 -0.00013 -0.00129 -0.00128 -0.00257 0.00307 D154 3.14055 0.00001 0.00034 0.00067 0.00100 3.14155 D155 -3.12313 -0.00026 -0.00702 0.00022 -0.00678 -3.12991 D156 0.01177 -0.00012 -0.00539 0.00218 -0.00321 0.00856 D157 0.00120 -0.00012 -0.00049 -0.00179 -0.00228 -0.00108 D158 3.13922 0.00004 0.00109 -0.00057 0.00052 3.13975 D159 -3.13370 -0.00026 -0.00211 -0.00373 -0.00584 -3.13954 D160 0.00432 -0.00010 -0.00052 -0.00252 -0.00304 0.00128 D161 -0.00649 0.00013 0.00053 0.00205 0.00258 -0.00391 D162 3.13910 0.00009 0.00157 -0.00136 0.00020 3.13931 D163 3.13867 -0.00003 -0.00105 0.00083 -0.00022 3.13845 D164 0.00108 -0.00007 -0.00001 -0.00258 -0.00259 -0.00152 D165 0.00503 0.00011 0.00119 0.00076 0.00195 0.00698 D166 -3.13311 -0.00000 -0.00569 0.00301 -0.00267 -3.13578 D167 -3.14056 0.00016 0.00017 0.00417 0.00432 -3.13623 D168 0.00448 0.00004 -0.00671 0.00642 -0.00029 0.00419 D169 -3.11649 -0.00033 -0.00541 -0.00233 -0.00777 -3.12426 D170 0.02298 -0.00027 -0.00307 -0.00096 -0.00404 0.01894 D171 -0.00544 0.00044 0.00425 0.00254 0.00679 0.00134 D172 3.13403 0.00051 0.00659 0.00391 0.01051 -3.13864 D173 3.11135 0.00045 0.00604 0.00191 0.00792 3.11927 D174 -0.01738 0.00034 0.00675 0.00281 0.00954 -0.00784 D175 0.00072 -0.00043 -0.00376 -0.00318 -0.00694 -0.00622 D176 -3.12801 -0.00055 -0.00305 -0.00227 -0.00531 -3.13333 D177 0.00417 -0.00015 -0.00202 -0.00002 -0.00204 0.00212 D178 -3.13776 -0.00006 -0.00113 0.00150 0.00036 -3.13740 D179 -3.13528 -0.00022 -0.00439 -0.00141 -0.00580 -3.14109 D180 0.00597 -0.00012 -0.00351 0.00012 -0.00339 0.00258 D181 0.00192 -0.00016 -0.00078 -0.00193 -0.00271 -0.00078 D182 -3.14149 0.00006 0.00168 -0.00109 0.00059 -3.14089 D183 -3.13933 -0.00026 -0.00167 -0.00346 -0.00513 3.13873 D184 0.00044 -0.00004 0.00079 -0.00261 -0.00182 -0.00138 D185 -0.00661 0.00017 0.00125 0.00130 0.00255 -0.00406 D186 3.13682 0.00022 0.00326 -0.00119 0.00205 3.13887 D187 3.13680 -0.00005 -0.00121 0.00046 -0.00075 3.13605 D188 -0.00296 0.00000 0.00080 -0.00204 -0.00125 -0.00421 D189 0.00529 0.00013 0.00106 0.00130 0.00235 0.00765 D190 3.13404 0.00024 0.00032 0.00041 0.00072 3.13476 D191 -3.13813 0.00008 -0.00093 0.00379 0.00285 -3.13528 D192 -0.00938 0.00019 -0.00167 0.00290 0.00122 -0.00816 D193 3.08588 -0.00031 0.00146 -0.00119 0.00022 3.08611 D194 -0.05442 0.00023 0.00814 -0.00538 0.00273 -0.05170 D195 0.01646 0.00033 -0.00017 0.00578 0.00562 0.02209 D196 -3.12385 0.00087 0.00651 0.00159 0.00813 -3.11572 D197 -3.08802 -0.00028 -0.00388 0.00250 -0.00141 -3.08943 D198 0.06064 0.00002 -0.00287 0.00358 0.00069 0.06133 D199 -0.01596 -0.00042 -0.00152 -0.00478 -0.00630 -0.02226 D200 3.13270 -0.00011 -0.00050 -0.00370 -0.00420 3.12850 D201 -0.00475 -0.00006 0.00191 -0.00401 -0.00211 -0.00685 D202 3.14023 0.00008 0.00145 -0.00190 -0.00045 3.13978 D203 3.13558 -0.00059 -0.00469 0.00012 -0.00457 3.13101 D204 -0.00262 -0.00044 -0.00514 0.00223 -0.00292 -0.00554 D205 -0.00800 -0.00012 -0.00193 0.00104 -0.00088 -0.00888 D206 3.14039 0.00002 -0.00195 0.00269 0.00074 3.14113 D207 3.13018 -0.00027 -0.00147 -0.00109 -0.00256 3.12762 D208 -0.00461 -0.00013 -0.00150 0.00056 -0.00094 -0.00555 D209 0.00849 0.00005 0.00027 -0.00006 0.00022 0.00871 D210 -3.13280 0.00007 0.00009 0.00151 0.00159 -3.13120 D211 -3.13990 -0.00009 0.00030 -0.00170 -0.00140 -3.14130 D212 0.00200 -0.00007 0.00011 -0.00014 -0.00002 0.00197 D213 0.00372 0.00022 0.00145 0.00201 0.00346 0.00718 D214 3.13830 -0.00008 0.00043 0.00096 0.00137 3.13968 D215 -3.13817 0.00020 0.00164 0.00045 0.00209 -3.13608 D216 -0.00359 -0.00011 0.00061 -0.00060 0.00001 -0.00359 Item Value Threshold Converged? Maximum Force 0.006377 0.000450 NO RMS Force 0.001126 0.000300 NO Maximum Displacement 0.293128 0.001800 NO RMS Displacement 0.044808 0.001200 NO Predicted change in Energy=-1.039478D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C43H30O Framework group C1[X(C43H30O)] Deg. of freedom 216 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 -1.213362 0.035182 0.753369 2 6 0 -0.741605 -1.236369 0.008284 3 6 0 0.613305 -1.287909 0.034150 4 6 0 1.145397 -0.049186 0.795978 5 6 0 0.697539 1.219049 0.014134 6 6 0 -0.655798 1.277054 -0.000147 7 6 0 -1.450395 2.417898 -0.528576 8 6 0 -1.681950 2.565964 -1.903624 9 6 0 -2.412920 3.652670 -2.390322 10 6 0 -2.918040 4.608174 -1.508656 11 6 0 -2.690603 4.472539 -0.136547 12 6 0 -1.963517 3.387440 0.349920 13 1 0 -1.793959 3.281835 1.417533 14 1 0 -3.079041 5.215209 0.555351 15 1 0 -3.483885 5.455526 -1.887064 16 1 0 -2.582777 3.752814 -3.459236 17 1 0 -1.291178 1.823555 -2.594349 18 6 0 1.622934 2.248376 -0.523146 19 6 0 2.312099 3.113614 0.342689 20 6 0 3.169163 4.090317 -0.162583 21 6 0 3.355918 4.216839 -1.541018 22 6 0 2.680499 3.360397 -2.410930 23 6 0 1.819351 2.384349 -1.905719 24 1 0 1.299791 1.715612 -2.586231 25 1 0 2.820941 3.451681 -3.484951 26 1 0 4.024395 4.978510 -1.934035 27 1 0 3.691603 4.754389 0.520954 28 1 0 2.174676 3.016117 1.415527 29 6 0 -0.044768 0.050941 1.819143 30 8 0 -0.078711 0.162537 3.012242 31 6 0 2.578443 -0.106245 1.286000 32 6 0 2.898586 -0.278934 2.642470 33 6 0 4.230498 -0.374704 3.053203 34 6 0 5.266189 -0.303173 2.121935 35 6 0 4.960284 -0.134878 0.770594 36 6 0 3.631892 -0.040202 0.359298 37 1 0 3.412077 0.082174 -0.696481 38 1 0 5.755584 -0.080479 0.031770 39 1 0 6.301628 -0.379065 2.444510 40 1 0 4.454595 -0.505360 4.108976 41 1 0 2.108059 -0.322911 3.380716 42 6 0 1.472342 -2.300217 -0.627076 43 6 0 1.375861 -2.491950 -2.016419 44 6 0 2.163793 -3.443336 -2.663557 45 6 0 3.061149 -4.224199 -1.932860 46 6 0 3.165544 -4.045953 -0.552130 47 6 0 2.382215 -3.090527 0.095334 48 1 0 2.475329 -2.956543 1.168359 49 1 0 3.860207 -4.651343 0.024226 50 1 0 3.674548 -4.967268 -2.436155 51 1 0 2.074727 -3.576849 -3.738639 52 1 0 0.670472 -1.892969 -2.585186 53 6 0 -1.655214 -2.229337 -0.600678 54 6 0 -1.536187 -3.594215 -0.287175 55 6 0 -2.379176 -4.537859 -0.872014 56 6 0 -3.356886 -4.136269 -1.784339 57 6 0 -3.485868 -2.784191 -2.106638 58 6 0 -2.646251 -1.839580 -1.517095 59 1 0 -2.751341 -0.791530 -1.780036 60 1 0 -4.242679 -2.463348 -2.817806 61 1 0 -4.014774 -4.871895 -2.240011 62 1 0 -2.273853 -5.588338 -0.613570 63 1 0 -0.776899 -3.910526 0.421394 64 6 0 -2.631863 0.000172 1.290620 65 6 0 -3.720741 0.568523 0.612692 66 6 0 -5.019992 0.456418 1.111331 67 6 0 -5.263507 -0.234431 2.297035 68 6 0 -4.194321 -0.821918 2.974222 69 6 0 -2.897326 -0.709597 2.475396 70 1 0 -2.083368 -1.172653 3.019687 71 1 0 -4.367301 -1.372694 3.895230 72 1 0 -6.275164 -0.321208 2.685305 73 1 0 -5.842212 0.909475 0.563237 74 1 0 -3.566780 1.103360 -0.316249 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0955130 0.0829277 0.0607572 Standard basis: 6-31G(d) (6D, 7F) There are 720 symmetry adapted cartesian basis functions of A symmetry. There are 720 symmetry adapted basis functions of A symmetry. 720 basis functions, 1352 primitive gaussians, 720 cartesian basis functions 148 alpha electrons 148 beta electrons nuclear repulsion energy 5089.4933497075 Hartrees. NAtoms= 74 NActive= 74 NUniq= 74 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T 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= 720 RedAO= T EigKep= 3.11D-04 NBF= 720 NBsUse= 720 1.00D-06 EigRej= -1.00D+00 NBFU= 720 Initial guess from the checkpoint file: "/scratch/webmo-5066/610412/Gau-6467.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999891 -0.004573 -0.000000 0.014049 Ang= -1.69 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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= 2001 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1731.81422116 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=T 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 0.000518240 -0.000728343 -0.000514050 2 6 0.000064459 -0.000148749 0.001084465 3 6 -0.000377804 -0.000393275 0.000716831 4 6 0.000157735 0.001215316 -0.000982484 5 6 0.001217437 -0.000875315 0.000079699 6 6 -0.001208122 0.000145716 -0.001086276 7 6 0.000888580 0.001332261 -0.000327412 8 6 -0.000889418 -0.000558272 0.000027392 9 6 0.000245078 0.000349788 0.000308006 10 6 -0.000034796 0.000145278 -0.000364340 11 6 -0.000035271 -0.000514472 0.000303745 12 6 -0.000341742 -0.000346032 0.000387252 13 1 0.000210063 -0.000068170 0.000024081 14 1 0.000084395 0.000127007 0.000106958 15 1 0.000006236 0.000098701 0.000113360 16 1 0.000066607 0.000075774 0.000102943 17 1 0.000003562 0.000166790 -0.000194831 18 6 -0.000141302 0.000620217 -0.000396280 19 6 0.000239931 -0.000240522 0.000492219 20 6 -0.000387646 -0.000179130 0.000215469 21 6 0.000135519 -0.000051245 -0.000074825 22 6 -0.000216920 0.000301062 -0.000080619 23 6 0.000389579 -0.000425294 0.000124093 24 1 0.000162825 0.000122961 -0.000084165 25 1 -0.000085161 0.000111108 0.000034957 26 1 -0.000058879 0.000107822 0.000058844 27 1 -0.000102085 0.000128025 0.000034374 28 1 -0.000095940 0.000051512 -0.000042462 29 6 -0.000524027 -0.000443866 0.001621814 30 8 0.000481186 0.000017481 0.000411323 31 6 -0.000180550 0.000634383 0.000065976 32 6 -0.000296702 -0.000915182 -0.000798939 33 6 0.000328064 -0.000230189 0.000182368 34 6 -0.000093621 0.000292903 -0.000068957 35 6 -0.000304106 0.000007025 -0.000107283 36 6 0.000057061 -0.000454519 0.000008596 37 1 -0.000039268 0.000225038 -0.000024466 38 1 -0.000085312 0.000032735 -0.000046924 39 1 -0.000127839 -0.000008182 -0.000088874 40 1 -0.000065550 -0.000057327 -0.000037187 41 1 -0.000610062 0.000170938 0.000034244 42 6 -0.000546511 -0.000114546 -0.000463964 43 6 -0.000080250 0.000104899 0.000201464 44 6 0.000102621 0.000366082 -0.000092747 45 6 0.000026260 -0.000143865 0.000280822 46 6 -0.000282404 -0.000239813 -0.000317722 47 6 0.000435546 0.000034810 0.000147186 48 1 -0.000083173 0.000001729 -0.000058219 49 1 -0.000031149 0.000069199 -0.000150065 50 1 -0.000028995 0.000051314 -0.000149292 51 1 -0.000041637 -0.000001923 -0.000197118 52 1 0.000260365 0.000035293 0.000030657 53 6 0.000354195 0.000311790 0.000021369 54 6 -0.000201353 0.000126764 -0.000082868 55 6 -0.000007906 -0.000237920 -0.000303439 56 6 -0.000169119 0.000000107 0.000161319 57 6 0.000320186 0.000249575 0.000052543 58 6 -0.000244507 -0.000003430 -0.000128858 59 1 0.000086545 -0.000015655 -0.000091991 60 1 0.000125619 0.000003602 -0.000114993 61 1 0.000113420 0.000006949 -0.000090389 62 1 0.000164833 0.000024829 -0.000099760 63 1 -0.000121145 -0.000035932 -0.000076104 64 6 -0.000307128 0.000619368 0.000406157 65 6 0.000056209 -0.000472267 -0.000295404 66 6 0.000195580 0.000031777 0.000109593 67 6 0.000043701 0.000246579 0.000095452 68 6 -0.000295586 -0.000310174 -0.000220364 69 6 0.000482164 -0.000571213 -0.000001103 70 1 0.000256453 -0.000038906 0.000042443 71 1 0.000084498 -0.000060982 0.000020827 72 1 0.000118263 -0.000032880 0.000027356 73 1 0.000089097 0.000007118 0.000051033 74 1 0.000170875 0.000145964 0.000067543 ------------------------------------------------------------------- Cartesian Forces: Max 0.001621814 RMS 0.000357483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001675019 RMS 0.000300919 Search for a local minimum. Step number 8 out of a maximum of 442 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 DE= -1.10D-03 DEPred=-1.04D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.02D-01 DXNew= 2.7278D+00 6.0691D-01 Trust test= 1.06D+00 RLast= 2.02D-01 DXMaxT set to 1.62D+00 ITU= 1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00436 0.00508 0.00773 0.01092 0.01353 Eigenvalues --- 0.01368 0.01530 0.01848 0.01866 0.01884 Eigenvalues --- 0.01980 0.02196 0.02560 0.02718 0.02745 Eigenvalues --- 0.02750 0.02768 0.02775 0.02779 0.02782 Eigenvalues --- 0.02790 0.02791 0.02800 0.02802 0.02803 Eigenvalues --- 0.02806 0.02811 0.02815 0.02817 0.02819 Eigenvalues --- 0.02820 0.02822 0.02823 0.02830 0.02837 Eigenvalues --- 0.02841 0.02842 0.02843 0.02845 0.02845 Eigenvalues --- 0.02849 0.02863 0.02863 0.02864 0.02864 Eigenvalues --- 0.02864 0.02866 0.02866 0.02866 0.02866 Eigenvalues --- 0.02867 0.02869 0.02870 0.02871 0.02871 Eigenvalues --- 0.02871 0.02874 0.02876 0.02876 0.02877 Eigenvalues --- 0.02879 0.02880 0.02882 0.02887 0.02890 Eigenvalues --- 0.02928 0.02970 0.04356 0.04634 0.05639 Eigenvalues --- 0.06538 0.09821 0.10307 0.14934 0.15387 Eigenvalues --- 0.15950 0.15974 0.15992 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16022 0.16064 0.16094 Eigenvalues --- 0.20231 0.21544 0.21944 0.21996 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.22001 0.22009 0.22015 0.22046 0.23259 Eigenvalues --- 0.23452 0.23474 0.23477 0.23482 0.24275 Eigenvalues --- 0.24523 0.24805 0.24894 0.24928 0.24941 Eigenvalues --- 0.24995 0.24998 0.25196 0.25917 0.26367 Eigenvalues --- 0.26707 0.27482 0.28152 0.29076 0.30054 Eigenvalues --- 0.30688 0.32941 0.33177 0.33185 0.33204 Eigenvalues --- 0.33222 0.33225 0.33231 0.33236 0.33241 Eigenvalues --- 0.33246 0.33258 0.33274 0.33290 0.33294 Eigenvalues --- 0.33298 0.33304 0.33311 0.33319 0.33327 Eigenvalues --- 0.33341 0.33345 0.33373 0.33377 0.33398 Eigenvalues --- 0.33410 0.33472 0.33675 0.33775 0.33886 Eigenvalues --- 0.34631 0.36837 0.40800 0.45060 0.47430 Eigenvalues --- 0.50176 0.50248 0.50250 0.50313 0.50389 Eigenvalues --- 0.50410 0.50420 0.50429 0.50460 0.50504 Eigenvalues --- 0.50540 0.50581 0.53419 0.54281 0.54339 Eigenvalues --- 0.54845 0.55543 0.55583 0.55650 0.55766 Eigenvalues --- 0.55863 0.55976 0.56111 0.56390 0.56452 Eigenvalues --- 0.56459 0.56481 0.56494 0.56650 0.56678 Eigenvalues --- 0.56687 0.56726 0.56763 0.57020 0.57033 Eigenvalues --- 0.57036 0.57076 0.57092 0.57194 0.57417 Eigenvalues --- 1.01004 RFO step: Lambda=-4.04807881D-04 EMin= 4.36459546D-03 Quartic linear search produced a step of 0.07476. Iteration 1 RMS(Cart)= 0.03240099 RMS(Int)= 0.00025709 Iteration 2 RMS(Cart)= 0.00046985 RMS(Int)= 0.00001639 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00001639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92422 -0.00018 -0.00048 0.00014 -0.00034 2.92388 R2 2.94028 -0.00062 0.00005 -0.00322 -0.00316 2.93711 R3 2.98896 -0.00076 -0.00036 -0.00387 -0.00421 2.98475 R4 2.86716 -0.00103 -0.00040 -0.00362 -0.00402 2.86314 R5 2.56273 -0.00059 -0.00016 0.00021 0.00005 2.56278 R6 2.79750 -0.00079 -0.00027 -0.00210 -0.00237 2.79513 R7 2.92629 0.00046 -0.00041 0.00118 0.00078 2.92707 R8 2.80287 -0.00083 -0.00033 -0.00254 -0.00287 2.80000 R9 2.93989 -0.00006 -0.00006 0.00015 0.00008 2.93997 R10 2.97197 -0.00168 -0.00027 -0.00701 -0.00728 2.96469 R11 2.86404 -0.00159 -0.00048 -0.00562 -0.00610 2.85794 R12 2.55993 0.00066 0.00021 0.00034 0.00055 2.56047 R13 2.80581 -0.00056 -0.00018 -0.00177 -0.00195 2.80386 R14 2.81064 -0.00090 -0.00029 -0.00339 -0.00367 2.80697 R15 2.64986 0.00028 -0.00002 0.00090 0.00089 2.65075 R16 2.65576 -0.00073 -0.00008 -0.00167 -0.00175 2.65401 R17 2.64029 -0.00058 -0.00019 -0.00138 -0.00156 2.63873 R18 2.05362 -0.00024 -0.00007 -0.00047 -0.00055 2.05307 R19 2.63579 0.00002 -0.00001 0.00022 0.00020 2.63600 R20 2.05404 -0.00007 -0.00030 -0.00081 -0.00111 2.05293 R21 2.64076 -0.00033 -0.00003 -0.00066 -0.00069 2.64006 R22 2.05397 -0.00014 -0.00026 -0.00086 -0.00112 2.05284 R23 2.63395 -0.00012 -0.00012 -0.00025 -0.00038 2.63357 R24 2.05378 -0.00006 -0.00030 -0.00083 -0.00113 2.05265 R25 2.05251 0.00000 -0.00017 -0.00029 -0.00045 2.05205 R26 2.65455 -0.00055 -0.00006 -0.00106 -0.00112 2.65343 R27 2.65140 0.00000 -0.00004 0.00007 0.00002 2.65142 R28 2.63467 -0.00035 -0.00015 -0.00078 -0.00092 2.63374 R29 2.05222 0.00006 -0.00017 -0.00011 -0.00028 2.05194 R30 2.63951 -0.00018 -0.00003 -0.00036 -0.00039 2.63913 R31 2.05378 -0.00006 -0.00029 -0.00079 -0.00107 2.05270 R32 2.63644 -0.00012 -0.00004 -0.00021 -0.00025 2.63619 R33 2.05404 -0.00013 -0.00025 -0.00080 -0.00105 2.05299 R34 2.63851 -0.00047 -0.00015 -0.00105 -0.00120 2.63731 R35 2.05414 -0.00009 -0.00028 -0.00082 -0.00110 2.05304 R36 2.05298 -0.00020 -0.00013 -0.00072 -0.00085 2.05214 R37 2.26538 -0.00008 -0.00004 -0.00023 -0.00027 2.26511 R38 2.65392 -0.00107 -0.00012 -0.00249 -0.00261 2.65131 R39 2.65430 -0.00029 -0.00010 -0.00065 -0.00075 2.65356 R40 2.64012 -0.00003 -0.00005 -0.00014 -0.00018 2.63993 R41 2.04569 0.00045 -0.00030 0.00085 0.00054 2.04623 R42 2.63550 -0.00026 -0.00005 -0.00044 -0.00050 2.63499 R43 2.05446 -0.00007 -0.00028 -0.00076 -0.00104 2.05342 R44 2.63752 0.00020 -0.00001 0.00052 0.00050 2.63802 R45 2.05446 -0.00014 -0.00026 -0.00091 -0.00118 2.05328 R46 2.63395 -0.00033 -0.00012 -0.00086 -0.00098 2.63297 R47 2.05392 -0.00009 -0.00028 -0.00085 -0.00113 2.05279 R48 2.05100 -0.00019 -0.00016 -0.00070 -0.00086 2.05014 R49 2.65662 -0.00034 -0.00005 -0.00117 -0.00123 2.65540 R50 2.65527 -0.00011 -0.00010 -0.00023 -0.00032 2.65495 R51 2.63531 -0.00028 -0.00017 -0.00040 -0.00057 2.63474 R52 2.05264 -0.00019 -0.00016 -0.00064 -0.00081 2.05183 R53 2.63812 -0.00014 0.00000 -0.00044 -0.00043 2.63769 R54 2.05412 -0.00007 -0.00030 -0.00087 -0.00117 2.05295 R55 2.63824 -0.00005 0.00003 0.00038 0.00041 2.63865 R56 2.05426 -0.00016 -0.00025 -0.00088 -0.00112 2.05314 R57 2.63592 -0.00040 -0.00015 -0.00119 -0.00134 2.63458 R58 2.05385 -0.00005 -0.00031 -0.00083 -0.00114 2.05271 R59 2.05103 0.00000 0.00007 0.00025 0.00032 2.05135 R60 2.65595 -0.00037 -0.00005 -0.00106 -0.00110 2.65485 R61 2.65497 -0.00019 -0.00008 -0.00026 -0.00034 2.65463 R62 2.63421 -0.00031 -0.00016 -0.00054 -0.00069 2.63351 R63 2.05159 -0.00013 -0.00016 -0.00054 -0.00070 2.05088 R64 2.63854 -0.00009 0.00000 -0.00031 -0.00031 2.63823 R65 2.05398 -0.00008 -0.00029 -0.00084 -0.00113 2.05285 R66 2.63793 -0.00007 0.00001 0.00014 0.00015 2.63808 R67 2.05416 -0.00014 -0.00025 -0.00085 -0.00110 2.05306 R68 2.63534 -0.00037 -0.00015 -0.00100 -0.00115 2.63419 R69 2.05404 -0.00007 -0.00031 -0.00086 -0.00117 2.05287 R70 2.05154 0.00009 0.00008 0.00053 0.00061 2.05216 R71 2.65119 -0.00026 -0.00009 -0.00044 -0.00052 2.65066 R72 2.65769 -0.00095 -0.00019 -0.00206 -0.00225 2.65544 R73 2.63836 -0.00023 -0.00010 -0.00073 -0.00083 2.63753 R74 2.04640 -0.00014 -0.00024 -0.00053 -0.00077 2.04563 R75 2.63375 0.00010 0.00002 0.00037 0.00038 2.63413 R76 2.05426 -0.00009 -0.00028 -0.00082 -0.00110 2.05315 R77 2.63675 -0.00022 -0.00005 -0.00043 -0.00048 2.63627 R78 2.05428 -0.00012 -0.00026 -0.00084 -0.00110 2.05317 R79 2.63455 -0.00004 -0.00011 -0.00013 -0.00024 2.63431 R80 2.05410 -0.00007 -0.00027 -0.00073 -0.00100 2.05310 R81 2.04685 0.00018 -0.00012 -0.00003 -0.00015 2.04669 A1 1.88960 0.00043 0.00031 0.00449 0.00484 1.89443 A2 1.67839 -0.00015 -0.00028 -0.00668 -0.00698 1.67141 A3 2.02257 -0.00005 -0.00098 0.00117 0.00018 2.02274 A4 1.62443 0.00045 0.00025 0.00760 0.00787 1.63231 A5 2.12343 -0.00040 0.00063 -0.00426 -0.00365 2.11978 A6 2.04023 -0.00015 0.00013 -0.00202 -0.00189 2.03833 A7 1.90354 -0.00012 -0.00004 -0.00100 -0.00104 1.90250 A8 2.16650 -0.00114 -0.00080 -0.00451 -0.00532 2.16118 A9 2.21298 0.00126 0.00085 0.00540 0.00624 2.21922 A10 1.89894 -0.00029 0.00005 -0.00219 -0.00220 1.89673 A11 2.20941 0.00038 0.00065 0.00174 0.00232 2.21173 A12 2.17278 -0.00008 -0.00060 0.00162 0.00094 2.17372 A13 1.88173 0.00021 -0.00035 0.00171 0.00138 1.88312 A14 1.68199 -0.00011 0.00014 -0.00664 -0.00650 1.67548 A15 2.04187 0.00059 -0.00062 0.00808 0.00743 2.04931 A16 1.62803 0.00061 0.00022 0.00924 0.00945 1.63747 A17 2.05486 -0.00055 -0.00039 -0.00605 -0.00646 2.04840 A18 2.10320 -0.00069 0.00126 -0.00641 -0.00511 2.09809 A19 1.90477 -0.00054 -0.00017 -0.00146 -0.00162 1.90315 A20 2.17436 -0.00034 0.00034 -0.00090 -0.00057 2.17379 A21 2.20081 0.00085 -0.00016 0.00262 0.00245 2.20326 A22 1.89517 -0.00021 -0.00008 -0.00132 -0.00146 1.89371 A23 2.20537 -0.00057 0.00057 -0.00099 -0.00054 2.20483 A24 2.17768 0.00077 -0.00046 0.00473 0.00416 2.18184 A25 2.11485 -0.00042 -0.00038 -0.00416 -0.00456 2.11029 A26 2.09687 0.00054 0.00036 0.00531 0.00565 2.10252 A27 2.07127 -0.00012 0.00002 -0.00095 -0.00094 2.07033 A28 2.10610 0.00009 0.00000 0.00072 0.00073 2.10683 A29 2.08490 -0.00014 -0.00004 -0.00063 -0.00067 2.08423 A30 2.09217 0.00005 0.00003 -0.00009 -0.00005 2.09211 A31 2.09681 0.00003 0.00004 0.00010 0.00015 2.09696 A32 2.08976 -0.00014 -0.00020 -0.00096 -0.00116 2.08860 A33 2.09661 0.00012 0.00016 0.00086 0.00102 2.09762 A34 2.08889 -0.00021 -0.00010 -0.00097 -0.00107 2.08782 A35 2.09731 0.00010 0.00003 0.00038 0.00041 2.09773 A36 2.09698 0.00011 0.00007 0.00059 0.00065 2.09764 A37 2.09804 0.00018 0.00010 0.00075 0.00086 2.09890 A38 2.09509 0.00009 0.00015 0.00078 0.00093 2.09602 A39 2.09005 -0.00027 -0.00026 -0.00153 -0.00179 2.08827 A40 2.10525 0.00003 -0.00007 0.00034 0.00028 2.10552 A41 2.08330 -0.00008 0.00009 -0.00018 -0.00010 2.08320 A42 2.09462 0.00005 -0.00001 -0.00014 -0.00016 2.09446 A43 2.10568 -0.00005 0.00030 0.00118 0.00147 2.10715 A44 2.10716 0.00010 -0.00028 -0.00038 -0.00067 2.10649 A45 2.07031 -0.00005 -0.00001 -0.00076 -0.00077 2.06954 A46 2.10565 0.00000 -0.00006 0.00019 0.00013 2.10578 A47 2.08464 -0.00007 0.00007 -0.00011 -0.00004 2.08460 A48 2.09290 0.00007 -0.00001 -0.00008 -0.00009 2.09281 A49 2.09821 0.00016 0.00010 0.00070 0.00080 2.09901 A50 2.08935 -0.00024 -0.00023 -0.00149 -0.00173 2.08763 A51 2.09562 0.00008 0.00013 0.00080 0.00092 2.09654 A52 2.08864 -0.00018 -0.00008 -0.00087 -0.00095 2.08769 A53 2.09732 0.00007 0.00005 0.00043 0.00049 2.09781 A54 2.09722 0.00011 0.00003 0.00044 0.00046 2.09769 A55 2.09683 0.00001 0.00000 0.00008 0.00009 2.09691 A56 2.09668 0.00011 0.00014 0.00080 0.00094 2.09762 A57 2.08968 -0.00012 -0.00014 -0.00088 -0.00102 2.08865 A58 2.10673 0.00006 0.00005 0.00065 0.00069 2.10742 A59 2.08363 -0.00009 -0.00005 -0.00025 -0.00030 2.08332 A60 2.09280 0.00003 0.00001 -0.00038 -0.00038 2.09242 A61 1.69120 0.00010 -0.00000 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D180 0.00258 -0.00004 -0.00025 -0.00086 -0.00111 0.00146 D181 -0.00078 -0.00002 -0.00020 -0.00122 -0.00142 -0.00220 D182 -3.14089 0.00001 0.00004 -0.00004 0.00001 -3.14089 D183 3.13873 -0.00004 -0.00038 -0.00218 -0.00256 3.13616 D184 -0.00138 -0.00001 -0.00014 -0.00100 -0.00114 -0.00252 D185 -0.00406 0.00002 0.00019 0.00095 0.00115 -0.00291 D186 3.13887 0.00004 0.00015 0.00077 0.00092 3.13978 D187 3.13605 -0.00001 -0.00006 -0.00022 -0.00028 3.13577 D188 -0.00421 0.00000 -0.00009 -0.00041 -0.00051 -0.00472 D189 0.00765 0.00003 0.00018 0.00133 0.00151 0.00915 D190 3.13476 0.00003 0.00005 0.00094 0.00098 3.13574 D191 -3.13528 0.00001 0.00021 0.00153 0.00174 -3.13354 D192 -0.00816 0.00001 0.00009 0.00113 0.00121 -0.00695 D193 3.08611 0.00005 0.00002 0.00427 0.00428 3.09039 D194 -0.05170 0.00006 0.00020 0.00280 0.00300 -0.04870 D195 0.02209 -0.00007 0.00042 -0.00347 -0.00305 0.01903 D196 -3.11572 -0.00006 0.00061 -0.00494 -0.00434 -3.12005 D197 -3.08943 -0.00008 -0.00011 -0.00407 -0.00419 -3.09363 D198 0.06133 -0.00005 0.00005 -0.00269 -0.00265 0.05868 D199 -0.02226 0.00005 -0.00047 0.00315 0.00268 -0.01958 D200 3.12850 0.00009 -0.00031 0.00453 0.00423 3.13272 D201 -0.00685 0.00005 -0.00016 0.00129 0.00113 -0.00573 D202 3.13978 0.00003 -0.00003 0.00074 0.00071 3.14049 D203 3.13101 0.00003 -0.00034 0.00273 0.00238 3.13340 D204 -0.00554 0.00002 -0.00022 0.00218 0.00196 -0.00357 D205 -0.00888 0.00001 -0.00007 0.00139 0.00132 -0.00756 D206 3.14113 -0.00003 0.00006 -0.00036 -0.00030 3.14083 D207 3.12762 0.00003 -0.00019 0.00193 0.00174 3.12936 D208 -0.00555 -0.00001 -0.00007 0.00019 0.00012 -0.00543 D209 0.00871 -0.00003 0.00002 -0.00171 -0.00169 0.00702 D210 -3.13120 -0.00004 0.00012 -0.00197 -0.00186 -3.13306 D211 -3.14130 0.00001 -0.00010 0.00004 -0.00007 -3.14137 D212 0.00197 -0.00000 -0.00000 -0.00023 -0.00023 0.00174 D213 0.00718 -0.00001 0.00026 -0.00062 -0.00037 0.00681 D214 3.13968 -0.00005 0.00010 -0.00200 -0.00190 3.13777 D215 -3.13608 0.00000 0.00016 -0.00036 -0.00020 -3.13628 D216 -0.00359 -0.00003 0.00000 -0.00174 -0.00174 -0.00532 Item Value Threshold Converged? Maximum Force 0.001675 0.000450 NO RMS Force 0.000301 0.000300 NO Maximum Displacement 0.193704 0.001800 NO RMS Displacement 0.032410 0.001200 NO Predicted change in Energy=-2.151874D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C43H30O Framework group C1[X(C43H30O)] Deg. of freedom 216 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 -1.201613 0.044205 0.754850 2 6 0 -0.748104 -1.227037 -0.001626 3 6 0 0.606356 -1.292416 0.016946 4 6 0 1.151784 -0.062602 0.784586 5 6 0 0.713233 1.215387 0.013338 6 6 0 -0.639743 1.288376 0.011855 7 6 0 -1.431181 2.426829 -0.520989 8 6 0 -1.702140 2.536520 -1.892909 9 6 0 -2.439300 3.613039 -2.390413 10 6 0 -2.913175 4.597831 -1.523581 11 6 0 -2.646119 4.500484 -0.155741 12 6 0 -1.913683 3.424349 0.341916 13 1 0 -1.712374 3.350437 1.406430 14 1 0 -3.007736 5.265288 0.525561 15 1 0 -3.484468 5.437024 -1.910192 16 1 0 -2.638959 3.681302 -3.456087 17 1 0 -1.336314 1.771389 -2.571945 18 6 0 1.647076 2.232782 -0.529173 19 6 0 2.354254 3.088539 0.330581 20 6 0 3.220953 4.052503 -0.181331 21 6 0 3.402195 4.174696 -1.560684 22 6 0 2.709721 3.326285 -2.424824 23 6 0 1.838909 2.363291 -1.912928 24 1 0 1.306333 1.701216 -2.589165 25 1 0 2.844952 3.412205 -3.499369 26 1 0 4.078976 4.925700 -1.958454 27 1 0 3.755028 4.709643 0.499004 28 1 0 2.220722 2.995932 1.404193 29 6 0 -0.029419 0.025629 1.813298 30 8 0 -0.053177 0.101952 3.009273 31 6 0 2.582218 -0.123998 1.271735 32 6 0 2.900244 -0.241635 2.633158 33 6 0 4.232057 -0.324984 3.046577 34 6 0 5.266994 -0.292690 2.112684 35 6 0 4.961140 -0.175812 0.755647 36 6 0 3.633420 -0.093786 0.341228 37 1 0 3.412037 -0.008575 -0.717405 38 1 0 5.755641 -0.150199 0.015288 39 1 0 6.301732 -0.357968 2.437720 40 1 0 4.455864 -0.414527 4.106124 41 1 0 2.107502 -0.256911 3.370601 42 6 0 1.452752 -2.320170 -0.633257 43 6 0 1.366946 -2.518944 -2.021653 44 6 0 2.144878 -3.487580 -2.654495 45 6 0 3.021806 -4.278707 -1.910595 46 6 0 3.116235 -4.091354 -0.530132 47 6 0 2.343715 -3.118788 0.103118 48 1 0 2.429186 -2.977823 1.176055 49 1 0 3.793834 -4.703520 0.058126 50 1 0 3.627137 -5.035068 -2.402446 51 1 0 2.063961 -3.624078 -3.729220 52 1 0 0.679713 -1.911014 -2.602216 53 6 0 -1.681419 -2.204062 -0.603406 54 6 0 -1.595013 -3.569137 -0.282772 55 6 0 -2.462928 -4.494172 -0.859957 56 6 0 -3.434102 -4.073780 -1.770540 57 6 0 -3.531938 -2.720061 -2.097231 58 6 0 -2.667925 -1.793720 -1.515439 59 1 0 -2.749526 -0.743931 -1.781111 60 1 0 -4.283000 -2.382682 -2.805893 61 1 0 -4.111147 -4.794835 -2.220008 62 1 0 -2.381590 -5.544545 -0.595018 63 1 0 -0.842891 -3.901001 0.425755 64 6 0 -2.614835 0.020646 1.300565 65 6 0 -3.698901 0.607412 0.631241 66 6 0 -4.995597 0.511076 1.138526 67 6 0 -5.239995 -0.180332 2.323958 68 6 0 -4.174019 -0.782719 2.992540 69 6 0 -2.879023 -0.687009 2.485479 70 1 0 -2.066579 -1.159697 3.023558 71 1 0 -4.346883 -1.332450 3.913572 72 1 0 -6.249291 -0.254735 2.719246 73 1 0 -5.814619 0.977071 0.597700 74 1 0 -3.542091 1.144425 -0.295493 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0958434 0.0828126 0.0608375 Standard basis: 6-31G(d) (6D, 7F) There are 720 symmetry adapted cartesian basis functions of A symmetry. There are 720 symmetry adapted basis functions of A symmetry. 720 basis functions, 1352 primitive gaussians, 720 cartesian basis functions 148 alpha electrons 148 beta electrons nuclear repulsion energy 5091.9215428286 Hartrees. NAtoms= 74 NActive= 74 NUniq= 74 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T 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= 720 RedAO= T EigKep= 3.06D-04 NBF= 720 NBsUse= 720 1.00D-06 EigRej= -1.00D+00 NBFU= 720 Initial guess from the checkpoint file: "/scratch/webmo-5066/610412/Gau-6467.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.001891 -0.001827 0.004497 Ang= 0.60 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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= 2001 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1731.81443004 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=T 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 0.000167543 -0.000040046 -0.001038367 2 6 0.000402384 -0.000526028 0.000976061 3 6 -0.000611839 0.000016674 0.000439376 4 6 -0.000029970 0.000596448 -0.000927902 5 6 -0.000156705 0.000207672 -0.000836489 6 6 0.000365446 0.000124087 0.000834412 7 6 0.000119230 0.000294710 -0.000439623 8 6 -0.000401223 -0.000327877 -0.000013242 9 6 0.000128159 0.000298987 0.000127539 10 6 0.000148762 0.000343390 -0.000078669 11 6 -0.000148241 -0.000530271 0.000221007 12 6 0.000401586 -0.000202835 0.000440645 13 1 0.000110727 0.000169135 0.000014770 14 1 -0.000047513 0.000146668 -0.000332556 15 1 -0.000111267 -0.000126848 -0.000175173 16 1 -0.000095809 -0.000343441 0.000053826 17 1 0.000096414 0.000032081 0.000102320 18 6 0.000145811 0.000182373 0.000173921 19 6 -0.000073397 -0.000020750 0.000115034 20 6 -0.000198801 -0.000251557 0.000158387 21 6 -0.000091748 0.000175277 0.000004495 22 6 0.000011268 0.000307415 -0.000080437 23 6 0.000014768 -0.000135586 -0.000010501 24 1 -0.000154023 0.000032344 0.000091237 25 1 -0.000031568 -0.000309791 0.000083287 26 1 0.000174734 -0.000142193 -0.000086582 27 1 0.000283113 0.000100190 -0.000189024 28 1 -0.000004702 0.000158736 0.000004616 29 6 -0.000257877 -0.001436724 0.000916492 30 8 -0.000181082 0.000688665 -0.000414347 31 6 0.000102799 0.000034291 -0.000008847 32 6 0.000399759 -0.000010647 -0.000334398 33 6 0.000271718 -0.000392115 0.000228053 34 6 -0.000311523 0.000178445 -0.000132326 35 6 -0.000214626 0.000084684 -0.000146006 36 6 0.000437492 0.000117157 0.000080812 37 1 -0.000158120 -0.000114228 0.000050862 38 1 0.000257823 -0.000184976 0.000156267 39 1 0.000294597 0.000022589 0.000056706 40 1 0.000182618 0.000270645 -0.000080856 41 1 0.000073514 -0.000029856 0.000310112 42 6 -0.000307958 -0.000216125 -0.000295938 43 6 -0.000162540 0.000159030 0.000112897 44 6 0.000226989 0.000326966 -0.000029234 45 6 -0.000008287 0.000065765 -0.000227890 46 6 -0.000278068 -0.000294534 0.000030341 47 6 0.000227867 0.000179862 -0.000027456 48 1 -0.000113022 -0.000055467 0.000017353 49 1 0.000272960 0.000209788 0.000189544 50 1 0.000065319 -0.000018113 0.000205173 51 1 -0.000133225 -0.000285412 0.000186411 52 1 -0.000053796 -0.000053078 -0.000171790 53 6 0.000128738 0.000243798 -0.000023140 54 6 0.000031672 -0.000097208 -0.000091295 55 6 -0.000169224 -0.000235020 -0.000238587 56 6 0.000178633 0.000034427 -0.000158602 57 6 0.000207559 0.000203601 0.000214088 58 6 -0.000015844 -0.000214331 -0.000069032 59 1 0.000041606 0.000086681 0.000105795 60 1 -0.000313552 -0.000199758 -0.000084539 61 1 -0.000190499 -0.000016104 0.000128079 62 1 -0.000045490 0.000179509 0.000298122 63 1 0.000213363 0.000039238 -0.000020776 64 6 -0.000187961 0.000042210 -0.000125050 65 6 -0.000236194 0.000161220 -0.000316029 66 6 0.000180538 0.000212569 0.000160226 67 6 0.000298671 0.000003848 0.000098302 68 6 -0.000275893 -0.000235469 -0.000127488 69 6 -0.000119459 -0.000092680 0.000045833 70 1 -0.000042654 -0.000030433 0.000037825 71 1 -0.000092692 0.000324085 -0.000004130 72 1 -0.000235238 0.000111679 -0.000111110 73 1 -0.000283281 -0.000128982 -0.000144773 74 1 -0.000119271 0.000131545 0.000121979 ------------------------------------------------------------------- Cartesian Forces: Max 0.001436724 RMS 0.000274264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001308247 RMS 0.000207312 Search for a local minimum. Step number 9 out of a maximum of 442 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -2.09D-04 DEPred=-2.15D-04 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 2.7278D+00 5.4892D-01 Trust test= 9.71D-01 RLast= 1.83D-01 DXMaxT set to 1.62D+00 ITU= 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00389 0.00486 0.00757 0.01093 0.01342 Eigenvalues --- 0.01365 0.01532 0.01773 0.01855 0.01882 Eigenvalues --- 0.01981 0.02215 0.02370 0.02719 0.02744 Eigenvalues --- 0.02751 0.02768 0.02777 0.02779 0.02781 Eigenvalues --- 0.02790 0.02793 0.02800 0.02802 0.02803 Eigenvalues --- 0.02807 0.02811 0.02814 0.02818 0.02819 Eigenvalues --- 0.02820 0.02820 0.02824 0.02830 0.02840 Eigenvalues --- 0.02841 0.02842 0.02844 0.02845 0.02847 Eigenvalues --- 0.02853 0.02863 0.02863 0.02863 0.02864 Eigenvalues --- 0.02864 0.02866 0.02866 0.02866 0.02866 Eigenvalues --- 0.02867 0.02870 0.02871 0.02871 0.02871 Eigenvalues --- 0.02873 0.02875 0.02876 0.02876 0.02877 Eigenvalues --- 0.02879 0.02880 0.02883 0.02888 0.02890 Eigenvalues --- 0.02921 0.03014 0.04340 0.04655 0.05718 Eigenvalues --- 0.06408 0.10024 0.10329 0.15154 0.15607 Eigenvalues --- 0.15934 0.15944 0.15993 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16020 0.16057 0.16082 0.16148 Eigenvalues --- 0.20126 0.21462 0.21926 0.21996 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.22001 Eigenvalues --- 0.22004 0.22011 0.22018 0.22046 0.23443 Eigenvalues --- 0.23469 0.23477 0.23482 0.23705 0.24014 Eigenvalues --- 0.24719 0.24839 0.24927 0.24946 0.24993 Eigenvalues --- 0.24998 0.25112 0.25298 0.25937 0.26590 Eigenvalues --- 0.27061 0.27799 0.28198 0.29127 0.30300 Eigenvalues --- 0.32502 0.32960 0.33184 0.33203 0.33218 Eigenvalues --- 0.33223 0.33230 0.33233 0.33236 0.33242 Eigenvalues --- 0.33258 0.33266 0.33280 0.33290 0.33294 Eigenvalues --- 0.33298 0.33304 0.33312 0.33319 0.33329 Eigenvalues --- 0.33343 0.33348 0.33373 0.33378 0.33405 Eigenvalues --- 0.33413 0.33640 0.33768 0.33879 0.34396 Eigenvalues --- 0.35108 0.38828 0.40954 0.45367 0.47832 Eigenvalues --- 0.50180 0.50245 0.50262 0.50289 0.50386 Eigenvalues --- 0.50406 0.50423 0.50456 0.50470 0.50539 Eigenvalues --- 0.50554 0.51470 0.53332 0.54293 0.54334 Eigenvalues --- 0.54845 0.55554 0.55590 0.55739 0.55759 Eigenvalues --- 0.55859 0.55974 0.56081 0.56390 0.56458 Eigenvalues --- 0.56462 0.56474 0.56494 0.56649 0.56678 Eigenvalues --- 0.56686 0.56728 0.56756 0.57012 0.57032 Eigenvalues --- 0.57033 0.57052 0.57135 0.57195 0.58119 Eigenvalues --- 1.01328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 RFO step: Lambda=-1.16646924D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.47952 -0.47952 Iteration 1 RMS(Cart)= 0.01977110 RMS(Int)= 0.00008267 Iteration 2 RMS(Cart)= 0.00015935 RMS(Int)= 0.00001113 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92388 0.00088 -0.00017 0.00308 0.00291 2.92679 R2 2.93711 0.00026 -0.00152 0.00107 -0.00043 2.93668 R3 2.98475 -0.00015 -0.00202 0.00137 -0.00064 2.98410 R4 2.86314 0.00126 -0.00193 0.00485 0.00292 2.86606 R5 2.56278 -0.00030 0.00003 -0.00027 -0.00026 2.56252 R6 2.79513 -0.00002 -0.00114 0.00042 -0.00071 2.79442 R7 2.92707 0.00089 0.00037 0.00249 0.00286 2.92993 R8 2.80000 -0.00009 -0.00138 0.00034 -0.00104 2.79896 R9 2.93997 -0.00024 0.00004 -0.00111 -0.00108 2.93889 R10 2.96469 0.00012 -0.00349 0.00151 -0.00198 2.96271 R11 2.85794 0.00131 -0.00292 0.00534 0.00242 2.86036 R12 2.56047 -0.00023 0.00026 -0.00109 -0.00083 2.55964 R13 2.80386 -0.00009 -0.00094 0.00019 -0.00075 2.80310 R14 2.80697 0.00012 -0.00176 0.00069 -0.00107 2.80590 R15 2.65075 0.00037 0.00042 0.00067 0.00109 2.65184 R16 2.65401 -0.00036 -0.00084 -0.00035 -0.00119 2.65283 R17 2.63873 -0.00001 -0.00075 0.00029 -0.00046 2.63826 R18 2.05307 0.00009 -0.00026 0.00040 0.00014 2.05320 R19 2.63600 0.00020 0.00010 0.00040 0.00050 2.63649 R20 2.05293 0.00036 -0.00053 0.00120 0.00067 2.05360 R21 2.64006 -0.00017 -0.00033 -0.00015 -0.00048 2.63958 R22 2.05284 0.00024 -0.00054 0.00089 0.00035 2.05320 R23 2.63357 0.00032 -0.00018 0.00067 0.00049 2.63406 R24 2.05265 0.00036 -0.00054 0.00122 0.00067 2.05332 R25 2.05205 0.00019 -0.00022 0.00063 0.00041 2.05247 R26 2.65343 -0.00004 -0.00053 0.00017 -0.00036 2.65307 R27 2.65142 0.00010 0.00001 0.00025 0.00027 2.65169 R28 2.63374 0.00015 -0.00044 0.00048 0.00004 2.63378 R29 2.05194 0.00015 -0.00013 0.00048 0.00034 2.05228 R30 2.63913 -0.00003 -0.00019 0.00006 -0.00013 2.63900 R31 2.05270 0.00035 -0.00051 0.00118 0.00066 2.05337 R32 2.63619 0.00011 -0.00012 0.00029 0.00016 2.63635 R33 2.05299 0.00024 -0.00050 0.00087 0.00037 2.05336 R34 2.63731 0.00006 -0.00058 0.00036 -0.00022 2.63709 R35 2.05304 0.00032 -0.00053 0.00110 0.00057 2.05362 R36 2.05214 0.00016 -0.00041 0.00062 0.00022 2.05236 R37 2.26511 0.00075 -0.00013 0.00075 0.00062 2.26573 R38 2.65131 0.00042 -0.00125 0.00126 0.00001 2.65133 R39 2.65356 0.00039 -0.00036 0.00091 0.00056 2.65411 R40 2.63993 0.00041 -0.00009 0.00082 0.00074 2.64067 R41 2.04623 -0.00020 0.00026 -0.00078 -0.00052 2.04571 R42 2.63499 -0.00026 -0.00024 -0.00033 -0.00058 2.63441 R43 2.05342 0.00033 -0.00050 0.00112 0.00062 2.05404 R44 2.63802 -0.00004 0.00024 -0.00014 0.00009 2.63811 R45 2.05328 0.00030 -0.00057 0.00106 0.00050 2.05378 R46 2.63297 0.00006 -0.00047 0.00027 -0.00020 2.63277 R47 2.05279 0.00034 -0.00054 0.00117 0.00063 2.05341 R48 2.05014 0.00017 -0.00041 0.00071 0.00030 2.05044 R49 2.65540 -0.00001 -0.00059 0.00017 -0.00042 2.65498 R50 2.65495 0.00023 -0.00015 0.00053 0.00038 2.65533 R51 2.63474 0.00021 -0.00027 0.00056 0.00029 2.63503 R52 2.05183 0.00015 -0.00039 0.00058 0.00019 2.05202 R53 2.63769 0.00001 -0.00021 0.00009 -0.00012 2.63757 R54 2.05295 0.00036 -0.00056 0.00123 0.00067 2.05362 R55 2.63865 -0.00009 0.00020 -0.00012 0.00008 2.63874 R56 2.05314 0.00021 -0.00054 0.00081 0.00027 2.05341 R57 2.63458 0.00017 -0.00064 0.00051 -0.00013 2.63445 R58 2.05271 0.00039 -0.00054 0.00128 0.00074 2.05345 R59 2.05135 -0.00009 0.00015 -0.00022 -0.00006 2.05129 R60 2.65485 -0.00008 -0.00053 0.00006 -0.00047 2.65438 R61 2.65463 0.00013 -0.00016 0.00037 0.00021 2.65484 R62 2.63351 0.00022 -0.00033 0.00058 0.00025 2.63376 R63 2.05088 0.00018 -0.00034 0.00061 0.00028 2.05116 R64 2.63823 -0.00003 -0.00015 0.00002 -0.00013 2.63810 R65 2.05285 0.00035 -0.00054 0.00118 0.00063 2.05348 R66 2.63808 -0.00004 0.00007 -0.00001 0.00006 2.63815 R67 2.05306 0.00023 -0.00053 0.00085 0.00032 2.05338 R68 2.63419 0.00015 -0.00055 0.00047 -0.00008 2.63411 R69 2.05287 0.00038 -0.00056 0.00126 0.00070 2.05357 R70 2.05216 -0.00013 0.00029 -0.00037 -0.00008 2.05208 R71 2.65066 0.00037 -0.00025 0.00088 0.00063 2.65130 R72 2.65544 0.00023 -0.00108 0.00085 -0.00023 2.65522 R73 2.63753 0.00017 -0.00040 0.00046 0.00007 2.63760 R74 2.04563 -0.00015 -0.00037 -0.00038 -0.00075 2.04488 R75 2.63413 -0.00009 0.00018 -0.00020 -0.00002 2.63412 R76 2.05315 0.00034 -0.00053 0.00114 0.00061 2.05377 R77 2.63627 -0.00025 -0.00023 -0.00036 -0.00058 2.63569 R78 2.05317 0.00028 -0.00053 0.00100 0.00047 2.05365 R79 2.63431 0.00034 -0.00012 0.00067 0.00056 2.63487 R80 2.05310 0.00033 -0.00048 0.00111 0.00063 2.05374 R81 2.04669 -0.00003 -0.00007 -0.00009 -0.00016 2.04653 A1 1.89443 -0.00019 0.00232 -0.00234 -0.00001 1.89443 A2 1.67141 -0.00019 -0.00335 -0.00129 -0.00465 1.66676 A3 2.02274 -0.00001 0.00008 -0.00019 -0.00012 2.02262 A4 1.63231 -0.00028 0.00378 -0.00131 0.00247 1.63478 A5 2.11978 0.00038 -0.00175 0.00384 0.00208 2.12186 A6 2.03833 0.00012 -0.00091 -0.00001 -0.00092 2.03741 A7 1.90250 0.00004 -0.00050 0.00078 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-0.00557 -1.70909 D20 1.36700 -0.00018 0.00298 -0.00868 -0.00570 1.36129 D21 0.65872 0.00004 0.00128 -0.00430 -0.00302 0.65571 D22 -2.55395 -0.00001 0.00489 -0.00803 -0.00315 -2.55710 D23 2.62967 0.00005 0.00445 -0.00308 0.00138 2.63105 D24 -0.58300 -0.00000 0.00806 -0.00681 0.00125 -0.58175 D25 -0.00388 -0.00005 -0.00028 0.00047 0.00019 -0.00369 D26 -3.09897 0.00001 -0.01004 -0.00058 -0.01063 -3.10959 D27 -3.12017 -0.00000 0.00260 0.00314 0.00577 -3.11441 D28 0.06793 0.00005 -0.00716 0.00208 -0.00505 0.06288 D29 -2.20052 0.00001 0.00976 0.00046 0.01022 -2.19029 D30 0.94947 0.00005 0.00590 0.00256 0.00847 0.95794 D31 0.91228 -0.00005 0.00651 -0.00259 0.00391 0.91619 D32 -2.22092 -0.00001 0.00265 -0.00048 0.00216 -2.21876 D33 -1.07824 0.00012 -0.00037 0.00077 0.00040 -1.07784 D34 0.59707 -0.00012 0.00349 -0.00146 0.00201 0.59908 D35 2.84234 0.00055 0.00006 0.00981 0.00986 2.85221 D36 2.01810 0.00004 0.00917 0.00170 0.01087 2.02896 D37 -2.58978 -0.00020 0.01302 -0.00053 0.01248 -2.57730 D38 -0.34450 0.00047 0.00959 0.01074 0.02033 -0.32417 D39 1.01880 -0.00018 0.00856 -0.00343 0.00514 1.02394 D40 -2.11553 -0.00012 0.00785 -0.00164 0.00623 -2.10930 D41 -2.06929 -0.00010 -0.00262 -0.00463 -0.00727 -2.07656 D42 1.07956 -0.00005 -0.00333 -0.00283 -0.00617 1.07339 D43 1.09799 -0.00016 0.00294 -0.00243 0.00052 1.09851 D44 -2.12216 -0.00005 0.00463 0.00348 0.00811 -2.11405 D45 -0.60481 0.00022 0.00465 -0.00064 0.00403 -0.60077 D46 2.45824 0.00033 0.00635 0.00528 0.01162 2.46986 D47 -2.82213 -0.00030 0.00594 -0.00924 -0.00328 -2.82542 D48 0.24091 -0.00019 0.00763 -0.00333 0.00430 0.24521 D49 -0.92191 -0.00000 -0.00640 0.00097 -0.00544 -0.92735 D50 2.25973 0.00012 -0.01134 0.00219 -0.00914 2.25059 D51 0.97110 -0.00011 -0.00544 -0.00050 -0.00595 0.96515 D52 -2.13045 0.00002 -0.01038 0.00072 -0.00965 -2.14010 D53 -3.13240 -0.00036 -0.00709 -0.00305 -0.01014 3.14065 D54 0.04924 -0.00023 -0.01202 -0.00183 -0.01384 0.03540 D55 -1.90935 -0.00026 -0.02473 -0.00417 -0.02891 -1.93825 D56 1.20646 -0.00017 -0.01486 -0.00176 -0.01662 1.18984 D57 2.08457 0.00003 -0.02634 0.00383 -0.02252 2.06205 D58 -1.08280 0.00013 -0.01646 0.00624 -0.01024 -1.09304 D59 0.11512 0.00002 -0.02812 0.00230 -0.02579 0.08932 D60 -3.05226 0.00011 -0.01824 0.00472 -0.01351 -3.06577 D61 -0.02285 0.00002 -0.00319 0.00226 -0.00092 -0.02377 D62 3.04248 0.00003 0.00877 0.00188 0.01067 3.05315 D63 -3.08423 -0.00005 -0.00483 -0.00365 -0.00848 -3.09271 D64 -0.01890 -0.00005 0.00713 -0.00402 0.00311 -0.01579 D65 -1.23295 0.00006 -0.00245 -0.00027 -0.00272 -1.23567 D66 1.91245 0.00006 -0.00488 0.00057 -0.00431 1.90815 D67 1.81655 0.00017 -0.00058 0.00668 0.00610 1.82266 D68 -1.32123 0.00018 -0.00300 0.00752 0.00452 -1.31671 D69 -1.79844 0.00021 0.02708 0.00540 0.03248 -1.76595 D70 1.35351 0.00029 0.02161 0.00922 0.03083 1.38434 D71 1.43296 0.00023 0.01298 0.00594 0.01891 1.45187 D72 -1.69828 0.00031 0.00751 0.00977 0.01726 -1.68102 D73 -3.13439 0.00003 -0.00464 0.00191 -0.00271 -3.13709 D74 0.01170 0.00000 -0.00481 0.00075 -0.00404 0.00766 D75 -0.00296 -0.00004 0.00077 -0.00185 -0.00107 -0.00403 D76 -3.14005 -0.00007 0.00060 -0.00301 -0.00241 3.14072 D77 3.13125 -0.00001 0.00399 -0.00108 0.00293 3.13418 D78 -0.01198 -0.00003 0.00633 -0.00281 0.00353 -0.00844 D79 -0.00022 0.00006 -0.00133 0.00265 0.00132 0.00110 D80 3.13973 0.00004 0.00100 0.00093 0.00193 -3.14153 D81 0.00316 -0.00000 -0.00035 0.00009 -0.00025 0.00292 D82 3.14126 -0.00002 0.00016 -0.00056 -0.00040 3.14086 D83 3.14024 0.00002 -0.00018 0.00126 0.00109 3.14133 D84 -0.00485 0.00001 0.00033 0.00061 0.00094 -0.00391 D85 -0.00015 0.00003 0.00046 0.00089 0.00134 0.00119 D86 3.13874 0.00002 0.00036 0.00045 0.00081 3.13955 D87 -3.13822 0.00004 -0.00005 0.00155 0.00149 -3.13673 D88 0.00067 0.00003 -0.00015 0.00110 0.00095 0.00162 D89 -0.00302 -0.00001 -0.00101 -0.00009 -0.00110 -0.00412 D90 3.13694 0.00000 -0.00073 0.00019 -0.00054 3.13640 D91 3.14128 0.00000 -0.00092 0.00036 -0.00057 3.14071 D92 -0.00195 0.00001 -0.00064 0.00063 -0.00000 -0.00195 D93 0.00321 -0.00003 0.00147 -0.00171 -0.00024 0.00297 D94 -3.13673 -0.00002 -0.00088 0.00002 -0.00085 -3.13758 D95 -3.13675 -0.00004 0.00118 -0.00199 -0.00080 -3.13756 D96 0.00649 -0.00003 -0.00117 -0.00025 -0.00141 0.00507 D97 -3.13038 0.00001 -0.00088 0.00048 -0.00041 -3.13079 D98 0.00981 0.00003 -0.00259 0.00190 -0.00070 0.00911 D99 0.00748 0.00001 0.00149 -0.00035 0.00114 0.00862 D100 -3.13551 0.00003 -0.00022 0.00107 0.00085 -3.13466 D101 3.13349 -0.00002 0.00097 -0.00092 0.00005 3.13354 D102 -0.01476 0.00000 0.00187 -0.00005 0.00182 -0.01294 D103 -0.00437 -0.00002 -0.00141 -0.00009 -0.00151 -0.00588 D104 3.13056 0.00001 -0.00051 0.00078 0.00027 3.13083 D105 -0.00570 0.00001 -0.00102 0.00064 -0.00037 -0.00607 D106 3.13520 0.00002 -0.00094 0.00108 0.00013 3.13534 D107 3.13730 -0.00001 0.00070 -0.00078 -0.00008 3.13722 D108 -0.00498 0.00000 0.00077 -0.00035 0.00043 -0.00456 D109 0.00066 -0.00001 0.00043 -0.00049 -0.00006 0.00060 D110 -3.14030 -0.00000 0.00056 -0.00033 0.00022 -3.14007 D111 -3.14024 -0.00002 0.00036 -0.00093 -0.00057 -3.14081 D112 0.00199 -0.00002 0.00048 -0.00077 -0.00029 0.00170 D113 0.00244 -0.00000 -0.00035 0.00005 -0.00030 0.00214 D114 -3.13989 -0.00001 0.00038 -0.00044 -0.00006 -3.13995 D115 -3.13979 -0.00001 -0.00048 -0.00011 -0.00058 -3.14037 D116 0.00106 -0.00001 0.00026 -0.00060 -0.00034 0.00072 D117 -0.00054 0.00001 0.00086 0.00024 0.00110 0.00056 D118 -3.13544 -0.00001 -0.00005 -0.00063 -0.00068 -3.13612 D119 -3.14140 0.00002 0.00013 0.00073 0.00086 -3.14054 D120 0.00689 -0.00000 -0.00078 -0.00014 -0.00092 0.00597 D121 3.11714 0.00011 0.00746 0.00303 0.01052 3.12767 D122 -0.03636 0.00019 0.00988 0.00506 0.01495 -0.02141 D123 0.00103 0.00002 -0.00225 0.00066 -0.00160 -0.00057 D124 3.13072 0.00009 0.00017 0.00268 0.00283 3.13355 D125 -3.11882 -0.00013 -0.00726 -0.00320 -0.01044 -3.12927 D126 0.01930 -0.00012 -0.00663 -0.00262 -0.00923 0.01007 D127 -0.00207 -0.00002 0.00218 -0.00074 0.00144 -0.00063 D128 3.13606 0.00000 0.00281 -0.00016 0.00265 3.13870 D129 -0.00007 -0.00000 0.00108 -0.00008 0.00101 0.00094 D130 3.14044 -0.00000 0.00089 -0.00013 0.00075 3.14120 D131 -3.12976 -0.00008 -0.00131 -0.00211 -0.00342 -3.13318 D132 0.01075 -0.00008 -0.00151 -0.00217 -0.00367 0.00708 D133 0.00011 -0.00001 0.00023 -0.00044 -0.00022 -0.00010 D134 -3.14135 -0.00001 -0.00042 -0.00029 -0.00071 3.14112 D135 -3.14039 -0.00001 0.00043 -0.00038 0.00004 -3.14035 D136 0.00133 -0.00001 -0.00022 -0.00023 -0.00045 0.00088 D137 -0.00114 0.00001 -0.00031 0.00036 0.00005 -0.00109 D138 -3.14054 0.00001 -0.00116 0.00031 -0.00085 -3.14139 D139 3.14033 0.00001 0.00034 0.00021 0.00054 3.14087 D140 0.00093 0.00000 -0.00051 0.00016 -0.00036 0.00057 D141 0.00215 0.00000 -0.00092 0.00024 -0.00068 0.00147 D142 -3.13599 -0.00002 -0.00155 -0.00034 -0.00188 -3.13787 D143 3.14157 0.00001 -0.00007 0.00029 0.00021 -3.14140 D144 0.00343 -0.00001 -0.00070 -0.00029 -0.00099 0.00244 D145 -3.13210 0.00002 0.00055 0.00056 0.00112 -3.13099 D146 0.00314 0.00004 0.00160 0.00069 0.00229 0.00543 D147 0.00247 -0.00003 0.00122 -0.00117 0.00005 0.00252 D148 3.13771 -0.00001 0.00227 -0.00105 0.00122 3.13893 D149 3.12653 -0.00002 -0.00072 -0.00049 -0.00121 3.12532 D150 -0.01279 -0.00000 -0.00019 -0.00059 -0.00078 -0.01357 D151 -0.00789 0.00004 -0.00142 0.00128 -0.00014 -0.00803 D152 3.13597 0.00005 -0.00089 0.00118 0.00029 3.13626 D153 0.00260 0.00001 -0.00023 0.00022 -0.00000 0.00259 D154 -3.14032 -0.00000 0.00063 -0.00037 0.00026 -3.14006 D155 -3.13259 -0.00001 -0.00129 0.00010 -0.00118 -3.13378 D156 0.00768 -0.00003 -0.00042 -0.00050 -0.00092 0.00676 D157 -0.00231 0.00002 -0.00059 0.00063 0.00004 -0.00226 D158 3.13961 0.00000 -0.00006 0.00004 -0.00002 3.13959 D159 3.14061 0.00003 -0.00145 0.00123 -0.00022 3.14039 D160 -0.00065 0.00001 -0.00093 0.00064 -0.00029 -0.00094 D161 -0.00311 -0.00002 0.00039 -0.00052 -0.00013 -0.00324 D162 3.13896 0.00001 -0.00017 0.00039 0.00022 3.13918 D163 3.13816 0.00000 -0.00014 0.00007 -0.00007 3.13809 D164 -0.00296 0.00002 -0.00069 0.00098 0.00029 -0.00268 D165 0.00830 -0.00001 0.00064 -0.00045 0.00018 0.00849 D166 -3.13557 -0.00003 0.00010 -0.00035 -0.00025 -3.13581 D167 -3.13376 -0.00003 0.00119 -0.00136 -0.00017 -3.13393 D168 0.00556 -0.00005 0.00066 -0.00126 -0.00060 0.00496 D169 -3.12853 -0.00001 -0.00205 0.00032 -0.00173 -3.13026 D170 0.01595 -0.00002 -0.00143 -0.00039 -0.00183 0.01412 D171 0.00488 -0.00005 0.00170 -0.00172 -0.00003 0.00485 D172 -3.13383 -0.00005 0.00231 -0.00244 -0.00013 -3.13395 D173 3.12336 0.00001 0.00196 -0.00024 0.00172 3.12508 D174 -0.00323 -0.00001 0.00221 -0.00127 0.00093 -0.00229 D175 -0.01002 0.00005 -0.00183 0.00182 -0.00000 -0.01003 D176 -3.13661 0.00003 -0.00158 0.00079 -0.00078 -3.13740 D177 0.00116 0.00001 -0.00046 0.00043 -0.00003 0.00113 D178 -3.13722 -0.00000 0.00008 -0.00024 -0.00016 -3.13738 D179 3.13985 0.00002 -0.00108 0.00115 0.00006 3.13991 D180 0.00146 0.00000 -0.00053 0.00047 -0.00006 0.00140 D181 -0.00220 0.00002 -0.00068 0.00080 0.00012 -0.00208 D182 -3.14089 0.00000 0.00000 0.00002 0.00003 -3.14086 D183 3.13616 0.00004 -0.00123 0.00148 0.00025 3.13641 D184 -0.00252 0.00002 -0.00055 0.00070 0.00015 -0.00237 D185 -0.00291 -0.00002 0.00055 -0.00070 -0.00015 -0.00306 D186 3.13978 0.00000 0.00044 0.00012 0.00056 3.14034 D187 3.13577 0.00000 -0.00013 0.00007 -0.00006 3.13572 D188 -0.00472 0.00002 -0.00024 0.00090 0.00065 -0.00406 D189 0.00915 -0.00001 0.00072 -0.00063 0.00009 0.00924 D190 3.13574 0.00000 0.00047 0.00040 0.00087 3.13661 D191 -3.13354 -0.00004 0.00083 -0.00145 -0.00062 -3.13416 D192 -0.00695 -0.00002 0.00058 -0.00042 0.00016 -0.00679 D193 3.09039 -0.00001 0.00205 -0.00127 0.00078 3.09117 D194 -0.04870 0.00006 0.00144 0.00094 0.00238 -0.04632 D195 0.01903 0.00003 -0.00146 0.00234 0.00087 0.01991 D196 -3.12005 0.00009 -0.00208 0.00455 0.00247 -3.11758 D197 -3.09363 -0.00004 -0.00201 0.00075 -0.00126 -3.09489 D198 0.05868 -0.00004 -0.00127 0.00061 -0.00067 0.05801 D199 -0.01958 -0.00003 0.00129 -0.00257 -0.00128 -0.02086 D200 3.13272 -0.00004 0.00203 -0.00272 -0.00069 3.13203 D201 -0.00573 0.00000 0.00054 -0.00028 0.00026 -0.00547 D202 3.14049 0.00001 0.00034 0.00003 0.00037 3.14085 D203 3.13340 -0.00006 0.00114 -0.00246 -0.00132 3.13208 D204 -0.00357 -0.00005 0.00094 -0.00215 -0.00121 -0.00478 D205 -0.00756 -0.00004 0.00063 -0.00165 -0.00101 -0.00858 D206 3.14083 -0.00001 -0.00014 -0.00013 -0.00028 3.14055 D207 3.12936 -0.00004 0.00083 -0.00196 -0.00112 3.12824 D208 -0.00543 -0.00001 0.00006 -0.00044 -0.00039 -0.00582 D209 0.00702 0.00003 -0.00081 0.00142 0.00061 0.00763 D210 -3.13306 0.00003 -0.00089 0.00144 0.00055 -3.13251 D211 -3.14137 0.00000 -0.00003 -0.00009 -0.00013 -3.14149 D212 0.00174 -0.00000 -0.00011 -0.00008 -0.00019 0.00155 D213 0.00681 0.00001 -0.00018 0.00074 0.00056 0.00738 D214 3.13777 0.00001 -0.00091 0.00089 -0.00003 3.13775 D215 -3.13628 0.00001 -0.00010 0.00072 0.00062 -3.13566 D216 -0.00532 0.00002 -0.00083 0.00087 0.00003 -0.00529 Item Value Threshold Converged? Maximum Force 0.001308 0.000450 NO RMS Force 0.000207 0.000300 YES Maximum Displacement 0.097262 0.001800 NO RMS Displacement 0.019785 0.001200 NO Predicted change in Energy=-5.884811D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C43H30O Framework group C1[X(C43H30O)] Deg. of freedom 216 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 -1.203326 0.062709 0.757237 2 6 0 -0.767796 -1.213171 -0.005122 3 6 0 0.585354 -1.299344 0.014269 4 6 0 1.149261 -0.080303 0.788765 5 6 0 0.730278 1.206890 0.023119 6 6 0 -0.620936 1.301246 0.021141 7 6 0 -1.392450 2.449001 -0.519334 8 6 0 -1.679304 2.540885 -1.889920 9 6 0 -2.400284 3.623652 -2.396799 10 6 0 -2.842526 4.633052 -1.541209 11 6 0 -2.558293 4.554030 -0.175912 12 6 0 -1.841511 3.471492 0.331286 13 1 0 -1.626064 3.412426 1.394181 14 1 0 -2.894569 5.337999 0.497102 15 1 0 -3.402053 5.477092 -1.934931 16 1 0 -2.612126 3.677722 -3.461296 17 1 0 -1.337036 1.756902 -2.559788 18 6 0 1.681868 2.205800 -0.521811 19 6 0 2.408744 3.047411 0.335160 20 6 0 3.292682 3.993879 -0.179962 21 6 0 3.472151 4.112100 -1.559825 22 6 0 2.760325 3.276995 -2.421336 23 6 0 1.872688 2.331360 -1.906307 24 1 0 1.324366 1.679787 -2.580340 25 1 0 2.893638 3.359605 -3.496687 26 1 0 4.162692 4.849498 -1.959926 27 1 0 3.842073 4.640322 0.498986 28 1 0 2.276696 2.957707 1.409385 29 6 0 -0.032039 0.014043 1.815225 30 8 0 -0.057152 0.073770 3.012445 31 6 0 2.583116 -0.156291 1.267700 32 6 0 2.915433 -0.252013 2.627433 33 6 0 4.251469 -0.336763 3.028062 34 6 0 5.276605 -0.326493 2.083380 35 6 0 4.956932 -0.230587 0.727834 36 6 0 3.625424 -0.147432 0.326356 37 1 0 3.392807 -0.076888 -0.731109 38 1 0 5.744109 -0.221475 -0.021173 39 1 0 6.314617 -0.392135 2.398636 40 1 0 4.486209 -0.409824 4.086844 41 1 0 2.130476 -0.253272 3.372913 42 6 0 1.414598 -2.344229 -0.629444 43 6 0 1.331578 -2.547819 -2.017087 44 6 0 2.093884 -3.534338 -2.641599 45 6 0 2.951956 -4.338766 -1.890134 46 6 0 3.043290 -4.146673 -0.510071 47 6 0 2.286742 -3.156462 0.114908 48 1 0 2.369270 -3.011911 1.187565 49 1 0 3.706526 -4.768925 0.084659 50 1 0 3.545079 -5.109073 -2.375493 51 1 0 2.015265 -3.673822 -3.716468 52 1 0 0.659635 -1.928682 -2.603856 53 6 0 -1.716827 -2.175175 -0.605595 54 6 0 -1.656715 -3.540369 -0.280583 55 6 0 -2.541727 -4.450490 -0.855828 56 6 0 -3.503926 -4.014781 -1.768633 57 6 0 -3.575459 -2.660443 -2.099695 58 6 0 -2.694528 -1.748918 -1.519978 59 1 0 -2.755977 -0.698448 -1.788200 60 1 0 -4.319846 -2.310669 -2.809959 61 1 0 -4.194320 -4.724310 -2.216550 62 1 0 -2.480265 -5.501646 -0.587288 63 1 0 -0.911452 -3.884052 0.429780 64 6 0 -2.617780 0.056689 1.304523 65 6 0 -3.694378 0.666163 0.642778 66 6 0 -4.991495 0.585970 1.151890 67 6 0 -5.244930 -0.111277 2.331983 68 6 0 -4.187526 -0.736683 2.992346 69 6 0 -2.891955 -0.657479 2.483102 70 1 0 -2.086409 -1.148172 3.015225 71 1 0 -4.367406 -1.291920 3.909117 72 1 0 -6.254732 -0.172878 2.728865 73 1 0 -5.804439 1.069294 0.616477 74 1 0 -3.531564 1.207200 -0.280107 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0959907 0.0827468 0.0607905 Standard basis: 6-31G(d) (6D, 7F) There are 720 symmetry adapted cartesian basis functions of A symmetry. There are 720 symmetry adapted basis functions of A symmetry. 720 basis functions, 1352 primitive gaussians, 720 cartesian basis functions 148 alpha electrons 148 beta electrons nuclear repulsion energy 5091.6784258549 Hartrees. NAtoms= 74 NActive= 74 NUniq= 74 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T 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= 720 RedAO= T EigKep= 3.06D-04 NBF= 720 NBsUse= 720 1.00D-06 EigRej= -1.00D+00 NBFU= 720 Initial guess from the checkpoint file: "/scratch/webmo-5066/610412/Gau-6467.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999972 0.000989 -0.000500 0.007394 Ang= 0.86 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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= 2001 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1731.81449348 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=T 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 0.000037104 0.000048814 -0.000627140 2 6 0.000248357 -0.000473630 0.000418930 3 6 -0.000329899 0.000265712 0.000186010 4 6 0.000103240 0.000097232 -0.000345208 5 6 -0.000299044 0.000356955 -0.000738419 6 6 0.000358611 0.000120155 0.001189254 7 6 -0.000457156 -0.000205505 -0.000399059 8 6 -0.000217684 -0.000075329 -0.000046693 9 6 0.000026074 0.000056538 0.000136354 10 6 0.000144931 0.000243768 -0.000055441 11 6 -0.000148746 -0.000280246 -0.000080840 12 6 0.000424644 0.000036489 0.000264568 13 1 -0.000005759 0.000065936 0.000004407 14 1 -0.000046928 0.000021037 -0.000127329 15 1 -0.000043623 -0.000058695 -0.000074784 16 1 -0.000030991 -0.000130639 -0.000026159 17 1 0.000041282 -0.000005700 0.000103050 18 6 0.000132868 -0.000143421 0.000077225 19 6 -0.000115785 0.000053980 -0.000086610 20 6 0.000028131 -0.000080452 -0.000006699 21 6 -0.000061051 0.000107355 0.000015677 22 6 0.000062776 0.000054225 0.000024103 23 6 -0.000201643 -0.000045805 -0.000155719 24 1 -0.000087387 0.000009768 0.000039711 25 1 0.000015243 -0.000126923 0.000007307 26 1 0.000063190 -0.000067174 -0.000046058 27 1 0.000120078 -0.000003937 -0.000052575 28 1 0.000024033 0.000019465 0.000032590 29 6 0.000324518 -0.000354631 -0.000034921 30 8 0.000284047 0.000351176 -0.000017142 31 6 -0.000058788 0.000130360 -0.000073797 32 6 0.000018334 -0.000145310 -0.000036804 33 6 0.000087477 -0.000028910 0.000021297 34 6 -0.000157430 0.000078534 -0.000078488 35 6 -0.000118160 -0.000052094 -0.000019383 36 6 0.000242502 0.000080466 0.000260086 37 1 -0.000010093 -0.000011390 0.000092073 38 1 0.000080217 -0.000054410 0.000063881 39 1 0.000108657 0.000003425 0.000018097 40 1 0.000044203 0.000089284 -0.000045580 41 1 -0.000196179 0.000176066 -0.000018114 42 6 -0.000018833 -0.000110536 -0.000033819 43 6 -0.000154146 0.000047823 0.000083003 44 6 0.000083381 0.000035130 0.000011919 45 6 -0.000012527 0.000081933 -0.000194927 46 6 -0.000061099 -0.000056934 0.000130843 47 6 0.000127983 0.000051156 -0.000059222 48 1 -0.000053317 -0.000013615 0.000028482 49 1 0.000112034 0.000029854 0.000086440 50 1 0.000025379 -0.000019481 0.000097400 51 1 -0.000044946 -0.000072726 0.000116196 52 1 -0.000065372 -0.000014274 -0.000090924 53 6 -0.000109080 0.000003077 -0.000016527 54 6 0.000076616 -0.000037533 0.000033674 55 6 -0.000093242 -0.000020449 -0.000014830 56 6 0.000145293 0.000011783 -0.000120677 57 6 -0.000005313 0.000009580 0.000083300 58 6 0.000012155 -0.000075833 -0.000010847 59 1 0.000011223 0.000043706 0.000025439 60 1 -0.000136441 -0.000047181 0.000002477 61 1 -0.000085042 -0.000002822 0.000059530 62 1 -0.000060232 0.000036960 0.000122446 63 1 0.000113023 -0.000004986 -0.000001397 64 6 -0.000004028 -0.000304481 -0.000011330 65 6 0.000044914 0.000230113 -0.000183476 66 6 0.000047191 0.000066618 0.000043536 67 6 0.000113949 -0.000054829 0.000048137 68 6 -0.000027533 0.000008191 0.000020899 69 6 -0.000121344 0.000145655 0.000050584 70 1 -0.000067836 0.000029997 0.000034065 71 1 -0.000029318 0.000102654 0.000003408 72 1 -0.000092652 0.000026826 -0.000056828 73 1 -0.000089347 -0.000055159 -0.000061151 74 1 -0.000015664 -0.000192758 0.000012516 ------------------------------------------------------------------- Cartesian Forces: Max 0.001189254 RMS 0.000167624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000594358 RMS 0.000118418 Search for a local minimum. Step number 10 out of a maximum of 442 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -6.34D-05 DEPred=-5.88D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 9.80D-02 DXNew= 2.7278D+00 2.9409D-01 Trust test= 1.08D+00 RLast= 9.80D-02 DXMaxT set to 1.62D+00 ITU= 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00236 0.00479 0.00894 0.01072 0.01336 Eigenvalues --- 0.01381 0.01528 0.01762 0.01866 0.01880 Eigenvalues --- 0.02012 0.02168 0.02243 0.02719 0.02745 Eigenvalues --- 0.02752 0.02768 0.02777 0.02780 0.02784 Eigenvalues --- 0.02791 0.02796 0.02800 0.02802 0.02803 Eigenvalues --- 0.02809 0.02812 0.02817 0.02818 0.02819 Eigenvalues --- 0.02820 0.02822 0.02828 0.02834 0.02841 Eigenvalues --- 0.02842 0.02842 0.02844 0.02845 0.02850 Eigenvalues --- 0.02857 0.02862 0.02863 0.02863 0.02864 Eigenvalues --- 0.02864 0.02865 0.02866 0.02866 0.02866 Eigenvalues --- 0.02867 0.02870 0.02870 0.02871 0.02871 Eigenvalues --- 0.02872 0.02875 0.02876 0.02876 0.02878 Eigenvalues --- 0.02879 0.02880 0.02887 0.02890 0.02893 Eigenvalues --- 0.02917 0.03039 0.04365 0.04669 0.06165 Eigenvalues --- 0.06995 0.10097 0.10392 0.15080 0.15634 Eigenvalues --- 0.15952 0.15968 0.15994 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16017 0.16027 0.16066 0.16121 0.16138 Eigenvalues --- 0.20276 0.21510 0.21965 0.21996 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.22001 Eigenvalues --- 0.22004 0.22017 0.22027 0.22060 0.23441 Eigenvalues --- 0.23474 0.23480 0.23483 0.23691 0.24022 Eigenvalues --- 0.24691 0.24863 0.24954 0.24980 0.24993 Eigenvalues --- 0.25052 0.25107 0.25846 0.25933 0.26801 Eigenvalues --- 0.27382 0.27633 0.28473 0.29107 0.30401 Eigenvalues --- 0.32551 0.33174 0.33184 0.33203 0.33218 Eigenvalues --- 0.33225 0.33231 0.33236 0.33237 0.33243 Eigenvalues --- 0.33258 0.33269 0.33280 0.33291 0.33294 Eigenvalues --- 0.33298 0.33305 0.33312 0.33319 0.33330 Eigenvalues --- 0.33340 0.33349 0.33373 0.33382 0.33406 Eigenvalues --- 0.33416 0.33683 0.33792 0.33907 0.34377 Eigenvalues --- 0.36287 0.39464 0.41890 0.45474 0.48150 Eigenvalues --- 0.50185 0.50249 0.50258 0.50306 0.50400 Eigenvalues --- 0.50406 0.50425 0.50459 0.50514 0.50538 Eigenvalues --- 0.50898 0.51189 0.53219 0.54288 0.54368 Eigenvalues --- 0.54848 0.55394 0.55559 0.55676 0.55782 Eigenvalues --- 0.55917 0.55985 0.56081 0.56393 0.56458 Eigenvalues --- 0.56460 0.56473 0.56494 0.56650 0.56678 Eigenvalues --- 0.56723 0.56730 0.56793 0.56979 0.57027 Eigenvalues --- 0.57036 0.57113 0.57121 0.57195 0.57780 Eigenvalues --- 1.01070 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 RFO step: Lambda=-7.41352874D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.05504 0.38227 -0.43731 Iteration 1 RMS(Cart)= 0.01516155 RMS(Int)= 0.00008463 Iteration 2 RMS(Cart)= 0.00014285 RMS(Int)= 0.00001365 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92679 0.00059 0.00001 0.00203 0.00204 2.92882 R2 2.93668 -0.00032 -0.00141 0.00068 -0.00071 2.93597 R3 2.98410 0.00035 -0.00188 0.00170 -0.00017 2.98394 R4 2.86606 0.00024 -0.00160 0.00285 0.00125 2.86731 R5 2.56252 -0.00018 0.00001 -0.00034 -0.00033 2.56219 R6 2.79442 0.00020 -0.00108 0.00083 -0.00024 2.79418 R7 2.92993 0.00044 0.00050 0.00175 0.00225 2.93218 R8 2.79896 0.00015 -0.00131 0.00084 -0.00047 2.79849 R9 2.93889 0.00041 -0.00003 0.00038 0.00034 2.93923 R10 2.96271 -0.00022 -0.00329 0.00130 -0.00199 2.96071 R11 2.86036 0.00013 -0.00253 0.00319 0.00066 2.86102 R12 2.55964 -0.00037 0.00019 -0.00074 -0.00055 2.55909 R13 2.80310 0.00018 -0.00090 0.00067 -0.00023 2.80288 R14 2.80590 0.00053 -0.00166 0.00162 -0.00004 2.80586 R15 2.65184 0.00015 0.00045 0.00028 0.00072 2.65257 R16 2.65283 -0.00009 -0.00083 0.00010 -0.00073 2.65210 R17 2.63826 0.00002 -0.00071 0.00040 -0.00031 2.63795 R18 2.05320 0.00010 -0.00023 0.00040 0.00017 2.05337 R19 2.63649 0.00015 0.00012 0.00030 0.00041 2.63690 R20 2.05360 0.00012 -0.00045 0.00081 0.00036 2.05396 R21 2.63958 -0.00014 -0.00033 -0.00008 -0.00041 2.63917 R22 2.05320 0.00010 -0.00047 0.00068 0.00020 2.05340 R23 2.63406 0.00026 -0.00014 0.00061 0.00047 2.63453 R24 2.05332 0.00013 -0.00046 0.00084 0.00038 2.05370 R25 2.05247 0.00006 -0.00018 0.00039 0.00021 2.05268 R26 2.65307 0.00008 -0.00051 0.00038 -0.00013 2.65294 R27 2.65169 0.00005 0.00003 0.00016 0.00019 2.65188 R28 2.63378 0.00014 -0.00040 0.00049 0.00009 2.63387 R29 2.05228 0.00001 -0.00010 0.00020 0.00010 2.05238 R30 2.63900 -0.00001 -0.00018 0.00009 -0.00008 2.63892 R31 2.05337 0.00012 -0.00043 0.00080 0.00036 2.05373 R32 2.63635 0.00006 -0.00010 0.00022 0.00012 2.63647 R33 2.05336 0.00010 -0.00044 0.00065 0.00021 2.05358 R34 2.63709 0.00011 -0.00054 0.00046 -0.00008 2.63701 R35 2.05362 0.00012 -0.00045 0.00078 0.00033 2.05395 R36 2.05236 0.00009 -0.00036 0.00051 0.00015 2.05251 R37 2.26573 0.00037 -0.00008 0.00055 0.00047 2.26620 R38 2.65133 0.00004 -0.00114 0.00099 -0.00014 2.65119 R39 2.65411 0.00023 -0.00030 0.00075 0.00046 2.65458 R40 2.64067 0.00006 -0.00004 0.00041 0.00037 2.64104 R41 2.04571 0.00024 0.00021 0.00001 0.00022 2.04593 R42 2.63441 -0.00003 -0.00025 -0.00006 -0.00032 2.63409 R43 2.05404 0.00011 -0.00042 0.00074 0.00032 2.05436 R44 2.63811 0.00011 0.00022 0.00000 0.00021 2.63833 R45 2.05378 0.00011 -0.00049 0.00076 0.00027 2.05405 R46 2.63277 -0.00002 -0.00044 0.00024 -0.00019 2.63258 R47 2.05341 0.00011 -0.00046 0.00079 0.00033 2.05374 R48 2.05044 0.00004 -0.00036 0.00046 0.00010 2.05053 R49 2.65498 0.00008 -0.00056 0.00044 -0.00012 2.65485 R50 2.65533 0.00016 -0.00012 0.00044 0.00032 2.65565 R51 2.63503 0.00012 -0.00023 0.00041 0.00017 2.63520 R52 2.05202 0.00009 -0.00034 0.00047 0.00013 2.05215 R53 2.63757 0.00001 -0.00020 0.00014 -0.00006 2.63751 R54 2.05362 0.00013 -0.00047 0.00085 0.00037 2.05399 R55 2.63874 -0.00007 0.00019 -0.00019 -0.00001 2.63873 R56 2.05341 0.00010 -0.00048 0.00065 0.00017 2.05358 R57 2.63445 0.00015 -0.00059 0.00060 0.00001 2.63445 R58 2.05345 0.00013 -0.00046 0.00085 0.00040 2.05385 R59 2.05129 -0.00004 0.00014 -0.00017 -0.00003 2.05125 R60 2.65438 0.00007 -0.00051 0.00035 -0.00016 2.65421 R61 2.65484 0.00009 -0.00014 0.00030 0.00016 2.65500 R62 2.63376 0.00014 -0.00029 0.00048 0.00019 2.63395 R63 2.05116 0.00008 -0.00029 0.00044 0.00015 2.05131 R64 2.63810 -0.00002 -0.00014 0.00007 -0.00007 2.63803 R65 2.05348 0.00013 -0.00046 0.00082 0.00036 2.05384 R66 2.63815 -0.00002 0.00007 -0.00005 0.00002 2.63817 R67 2.05338 0.00010 -0.00046 0.00066 0.00019 2.05358 R68 2.63411 0.00013 -0.00051 0.00052 0.00001 2.63412 R69 2.05357 0.00013 -0.00047 0.00086 0.00038 2.05396 R70 2.05208 -0.00005 0.00026 -0.00026 0.00000 2.05208 R71 2.65130 0.00007 -0.00019 0.00052 0.00033 2.65163 R72 2.65522 0.00031 -0.00100 0.00106 0.00006 2.65528 R73 2.63760 0.00004 -0.00036 0.00037 0.00002 2.63762 R74 2.04488 0.00019 -0.00038 0.00020 -0.00018 2.04470 R75 2.63412 -0.00001 0.00017 -0.00015 0.00002 2.63413 R76 2.05377 0.00012 -0.00045 0.00079 0.00034 2.05411 R77 2.63569 -0.00000 -0.00024 -0.00005 -0.00029 2.63540 R78 2.05365 0.00011 -0.00046 0.00072 0.00026 2.05391 R79 2.63487 0.00007 -0.00007 0.00034 0.00027 2.63514 R80 2.05374 0.00011 -0.00040 0.00073 0.00033 2.05407 R81 2.04653 -0.00002 -0.00007 0.00003 -0.00005 2.04648 A1 1.89443 -0.00015 0.00211 -0.00306 -0.00092 1.89351 A2 1.66676 -0.00000 -0.00331 0.00134 -0.00199 1.66478 A3 2.02262 0.00009 0.00007 -0.00060 -0.00056 2.02207 A4 1.63478 -0.00004 0.00358 -0.00189 0.00170 1.63648 A5 2.12186 -0.00002 -0.00148 0.00287 0.00138 2.12324 A6 2.03741 0.00011 -0.00088 0.00092 0.00004 2.03745 A7 1.90278 -0.00001 -0.00044 0.00029 -0.00014 1.90264 A8 2.15955 0.00025 -0.00242 0.00132 -0.00111 2.15845 A9 2.22042 -0.00024 0.00279 -0.00162 0.00116 2.22158 A10 1.89664 -0.00001 -0.00097 0.00097 -0.00004 1.89660 A11 2.21092 -0.00024 0.00097 -0.00129 -0.00039 2.21053 A12 2.17504 0.00025 0.00049 0.00018 0.00059 2.17563 A13 1.88267 -0.00011 0.00058 -0.00036 0.00026 1.88294 A14 1.67129 0.00014 -0.00308 0.00141 -0.00166 1.66962 A15 2.05231 -0.00003 0.00342 -0.00190 0.00151 2.05382 A16 1.64038 -0.00007 0.00429 -0.00332 0.00096 1.64134 A17 2.04040 0.00034 -0.00327 0.00185 -0.00142 2.03898 A18 2.10554 -0.00033 -0.00182 0.00202 0.00023 2.10578 A19 1.90406 -0.00009 -0.00066 0.00056 -0.00009 1.90397 A20 2.17172 0.00049 -0.00036 0.00084 0.00046 2.17218 A21 2.20497 -0.00040 0.00117 -0.00114 0.00001 2.20498 A22 1.89404 0.00024 -0.00062 0.00124 0.00057 1.89461 A23 2.20651 -0.00012 -0.00015 0.00104 0.00079 2.20730 A24 2.18061 -0.00013 0.00175 -0.00280 -0.00116 2.17946 A25 2.10871 0.00019 -0.00208 0.00158 -0.00052 2.10819 A26 2.10444 -0.00025 0.00258 -0.00203 0.00053 2.10497 A27 2.07000 0.00006 -0.00043 0.00041 -0.00002 2.06998 A28 2.10708 -0.00006 0.00033 -0.00033 0.00001 2.10709 A29 2.08349 -0.00001 -0.00033 -0.00013 -0.00047 2.08302 A30 2.09261 0.00007 0.00000 0.00046 0.00046 2.09307 A31 2.09689 -0.00002 0.00006 -0.00011 -0.00005 2.09684 A32 2.08852 0.00006 -0.00051 0.00059 0.00008 2.08860 A33 2.09777 -0.00005 0.00045 -0.00049 -0.00003 2.09774 A34 2.08746 0.00007 -0.00049 0.00043 -0.00006 2.08740 A35 2.09792 -0.00003 0.00019 -0.00015 0.00004 2.09796 A36 2.09779 -0.00004 0.00029 -0.00027 0.00002 2.09782 A37 2.09930 -0.00004 0.00040 -0.00027 0.00013 2.09943 A38 2.09627 -0.00002 0.00042 -0.00029 0.00013 2.09640 A39 2.08761 0.00006 -0.00082 0.00056 -0.00026 2.08735 A40 2.10562 -0.00002 0.00013 -0.00014 -0.00001 2.10561 A41 2.08279 -0.00000 -0.00007 -0.00014 -0.00021 2.08258 A42 2.09478 0.00002 -0.00005 0.00027 0.00021 2.09500 A43 2.10783 0.00007 0.00068 -0.00008 0.00060 2.10843 A44 2.10594 -0.00011 -0.00032 -0.00029 -0.00062 2.10532 A45 2.06942 0.00004 -0.00034 0.00036 0.00001 2.06943 A46 2.10580 -0.00001 0.00006 -0.00008 -0.00003 2.10577 A47 2.08439 0.00001 -0.00003 -0.00005 -0.00008 2.08430 A48 2.09300 0.00001 -0.00003 0.00014 0.00011 2.09311 A49 2.09924 -0.00004 0.00036 -0.00029 0.00008 2.09932 A50 2.08717 0.00007 -0.00078 0.00065 -0.00013 2.08705 A51 2.09677 -0.00003 0.00042 -0.00036 0.00005 2.09682 A52 2.08739 0.00005 -0.00043 0.00036 -0.00007 2.08732 A53 2.09781 -0.00003 0.00021 -0.00026 -0.00005 2.09776 A54 2.09798 -0.00002 0.00022 -0.00010 0.00012 2.09811 A55 2.09702 -0.00000 0.00004 0.00000 0.00004 2.09706 A56 2.09782 -0.00004 0.00042 -0.00039 0.00003 2.09786 A57 2.08834 0.00004 -0.00046 0.00039 -0.00008 2.08826 A58 2.10747 -0.00004 0.00031 -0.00034 -0.00003 2.10744 A59 2.08289 -0.00002 -0.00016 -0.00018 -0.00033 2.08256 A60 2.09281 0.00006 -0.00014 0.00052 0.00037 2.09319 A61 1.69319 -0.00000 0.00007 0.00108 0.00109 1.69428 A62 2.28093 0.00028 0.00138 -0.00130 0.00007 2.28100 A63 2.30843 -0.00027 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-0.00061 0.00071 0.00010 -0.00198 D182 -3.14086 0.00000 0.00000 0.00012 0.00012 -3.14073 D183 3.13641 0.00003 -0.00111 0.00141 0.00030 3.13671 D184 -0.00237 0.00001 -0.00049 0.00081 0.00032 -0.00204 D185 -0.00306 -0.00001 0.00049 -0.00054 -0.00004 -0.00311 D186 3.14034 0.00000 0.00043 0.00021 0.00064 3.14098 D187 3.13572 0.00000 -0.00012 0.00005 -0.00007 3.13565 D188 -0.00406 0.00001 -0.00019 0.00080 0.00061 -0.00345 D189 0.00924 -0.00001 0.00066 -0.00070 -0.00004 0.00921 D190 3.13661 0.00001 0.00048 0.00052 0.00099 3.13760 D191 -3.13416 -0.00003 0.00073 -0.00144 -0.00072 -3.13487 D192 -0.00679 -0.00000 0.00054 -0.00022 0.00031 -0.00647 D193 3.09117 0.00002 0.00191 -0.00100 0.00091 3.09207 D194 -0.04632 0.00003 0.00144 0.00075 0.00219 -0.04412 D195 0.01991 0.00001 -0.00129 0.00206 0.00078 0.02068 D196 -3.11758 0.00001 -0.00176 0.00382 0.00206 -3.11552 D197 -3.09489 -0.00001 -0.00190 0.00084 -0.00106 -3.09595 D198 0.05801 -0.00003 -0.00120 0.00013 -0.00106 0.05694 D199 -0.02086 0.00000 0.00110 -0.00198 -0.00088 -0.02174 D200 3.13203 -0.00003 0.00181 -0.00269 -0.00088 3.13116 D201 -0.00547 -0.00001 0.00051 -0.00051 -0.00001 -0.00548 D202 3.14085 -0.00001 0.00033 -0.00026 0.00007 3.14093 D203 3.13208 -0.00001 0.00097 -0.00224 -0.00127 3.13081 D204 -0.00478 -0.00002 0.00079 -0.00198 -0.00119 -0.00598 D205 -0.00858 -0.00001 0.00052 -0.00121 -0.00069 -0.00927 D206 3.14055 -0.00000 -0.00015 -0.00009 -0.00024 3.14031 D207 3.12824 -0.00001 0.00070 -0.00147 -0.00077 3.12747 D208 -0.00582 -0.00000 0.00003 -0.00035 -0.00032 -0.00613 D209 0.00763 0.00002 -0.00071 0.00130 0.00059 0.00822 D210 -3.13251 0.00001 -0.00078 0.00125 0.00047 -3.13204 D211 -3.14149 0.00001 -0.00004 0.00017 0.00014 -3.14136 D212 0.00155 0.00001 -0.00011 0.00013 0.00002 0.00157 D213 0.00738 -0.00001 -0.00013 0.00034 0.00021 0.00758 D214 3.13775 0.00002 -0.00083 0.00104 0.00021 3.13796 D215 -3.13566 -0.00001 -0.00005 0.00038 0.00033 -3.13533 D216 -0.00529 0.00002 -0.00076 0.00109 0.00033 -0.00496 Item Value Threshold Converged? Maximum Force 0.000594 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.100264 0.001800 NO RMS Displacement 0.015164 0.001200 NO Predicted change in Energy=-3.371945D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C43H30O Framework group C1[X(C43H30O)] Deg. of freedom 216 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 -1.201338 0.070036 0.759100 2 6 0 -0.774143 -1.207308 -0.007700 3 6 0 0.578332 -1.301385 0.009692 4 6 0 1.150674 -0.087051 0.787772 5 6 0 0.738176 1.205248 0.026854 6 6 0 -0.612293 1.305854 0.024529 7 6 0 -1.376951 2.456525 -0.519417 8 6 0 -1.678495 2.536376 -1.887995 9 6 0 -2.393283 3.621203 -2.398766 10 6 0 -2.815004 4.644833 -1.549388 11 6 0 -2.515455 4.578065 -0.186937 12 6 0 -1.804195 3.493462 0.324290 13 1 0 -1.576168 3.444206 1.385173 14 1 0 -2.835498 5.373094 0.481327 15 1 0 -3.370276 5.490429 -1.946085 16 1 0 -2.616294 3.666124 -3.461603 17 1 0 -1.351317 1.741490 -2.552677 18 6 0 1.694392 2.198617 -0.519778 19 6 0 2.430784 3.033743 0.335297 20 6 0 3.318612 3.975307 -0.182253 21 6 0 3.492292 4.095138 -1.562673 22 6 0 2.770605 3.266596 -2.422419 23 6 0 1.879232 2.325835 -1.905034 24 1 0 1.322564 1.679596 -2.577491 25 1 0 2.898980 3.350726 -3.498428 26 1 0 4.185926 4.828811 -1.964574 27 1 0 3.875908 4.616498 0.495540 28 1 0 2.303363 2.942574 1.410011 29 6 0 -0.028686 0.008290 1.814759 30 8 0 -0.052122 0.052907 3.012920 31 6 0 2.585014 -0.170440 1.265125 32 6 0 2.920263 -0.236879 2.625806 33 6 0 4.256839 -0.322778 3.025067 34 6 0 5.279327 -0.343356 2.077938 35 6 0 4.956792 -0.278001 0.721136 36 6 0 3.625041 -0.193355 0.321136 37 1 0 3.389876 -0.146415 -0.737130 38 1 0 5.742279 -0.293608 -0.029787 39 1 0 6.317797 -0.409603 2.392046 40 1 0 4.493880 -0.372501 4.084863 41 1 0 2.136752 -0.216643 3.372700 42 6 0 1.399744 -2.352722 -0.632982 43 6 0 1.312732 -2.561092 -2.019604 44 6 0 2.067834 -3.554786 -2.641694 45 6 0 2.922561 -4.361492 -1.888919 46 6 0 3.017788 -4.164679 -0.509788 47 6 0 2.268475 -3.167527 0.112873 48 1 0 2.353453 -3.019393 1.184832 49 1 0 3.678853 -4.788505 0.086095 50 1 0 3.510108 -5.137320 -2.372463 51 1 0 1.986012 -3.697976 -3.716035 52 1 0 0.643748 -1.939587 -2.607376 53 6 0 -1.730924 -2.162986 -0.605653 54 6 0 -1.679815 -3.528453 -0.280621 55 6 0 -2.573632 -4.432001 -0.852850 56 6 0 -3.535666 -3.989232 -1.762366 57 6 0 -3.598215 -2.634432 -2.093401 58 6 0 -2.708524 -1.729428 -1.516838 59 1 0 -2.763320 -0.678331 -1.784052 60 1 0 -4.342955 -2.279077 -2.800829 61 1 0 -4.232981 -4.693688 -2.207813 62 1 0 -2.518912 -5.483777 -0.584514 63 1 0 -0.934397 -3.877380 0.427141 64 6 0 -2.615529 0.069900 1.308930 65 6 0 -3.688448 0.697591 0.657956 66 6 0 -4.984876 0.622992 1.169692 67 6 0 -5.241891 -0.086591 2.341638 68 6 0 -4.188846 -0.730640 2.990627 69 6 0 -2.893852 -0.657132 2.478678 70 1 0 -2.091836 -1.162705 3.002080 71 1 0 -4.371553 -1.296125 3.900758 72 1 0 -6.251311 -0.143536 2.740561 73 1 0 -5.794871 1.120538 0.642532 74 1 0 -3.523531 1.247653 -0.259092 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0959769 0.0827376 0.0607769 Standard basis: 6-31G(d) (6D, 7F) There are 720 symmetry adapted cartesian basis functions of A symmetry. There are 720 symmetry adapted basis functions of A symmetry. 720 basis functions, 1352 primitive gaussians, 720 cartesian basis functions 148 alpha electrons 148 beta electrons nuclear repulsion energy 5091.3604804004 Hartrees. NAtoms= 74 NActive= 74 NUniq= 74 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T 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= 720 RedAO= T EigKep= 3.06D-04 NBF= 720 NBsUse= 720 1.00D-06 EigRej= -1.00D+00 NBFU= 720 Initial guess from the checkpoint file: "/scratch/webmo-5066/610412/Gau-6467.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999996 0.000336 -0.000681 0.002888 Ang= 0.34 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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= 2001 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1731.81452252 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=T 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 -0.000137349 -0.000091360 -0.000350953 2 6 0.000139323 -0.000317495 0.000000002 3 6 0.000020919 0.000328378 -0.000021817 4 6 0.000139834 -0.000171713 -0.000313183 5 6 -0.000283135 0.000346690 -0.000401365 6 6 0.000292616 0.000210637 0.000945326 7 6 -0.000562956 -0.000512439 -0.000309269 8 6 -0.000054826 0.000125751 -0.000054414 9 6 -0.000042574 -0.000068588 0.000099852 10 6 0.000100886 0.000133166 -0.000010882 11 6 -0.000096313 -0.000069165 -0.000196999 12 6 0.000409701 0.000075209 0.000081869 13 1 -0.000063957 0.000005453 -0.000003027 14 1 -0.000037390 -0.000044709 -0.000008633 15 1 -0.000004499 -0.000023755 -0.000014710 16 1 0.000001385 -0.000009626 -0.000061382 17 1 -0.000003584 -0.000024446 0.000075369 18 6 0.000180264 -0.000213571 0.000248036 19 6 -0.000048181 0.000126085 -0.000030166 20 6 0.000137388 0.000012968 -0.000064561 21 6 -0.000057827 0.000056217 0.000011904 22 6 0.000050784 -0.000064140 0.000043348 23 6 -0.000203163 0.000020611 -0.000125683 24 1 -0.000014422 -0.000003588 0.000005972 25 1 0.000037102 -0.000017024 -0.000025989 26 1 0.000005247 -0.000023183 -0.000016215 27 1 0.000018804 -0.000051896 0.000011884 28 1 0.000039202 -0.000026326 0.000029641 29 6 0.000174763 0.000540926 0.000264297 30 8 0.000057143 -0.000035420 -0.000223367 31 6 -0.000104495 0.000036138 0.000056211 32 6 0.000036509 -0.000028668 -0.000063431 33 6 -0.000023109 0.000078785 -0.000052969 34 6 -0.000041160 0.000021591 0.000022547 35 6 -0.000001490 -0.000113498 -0.000024401 36 6 0.000124244 -0.000001539 -0.000040953 37 1 0.000014496 -0.000074985 -0.000012437 38 1 -0.000000477 0.000014069 0.000003390 39 1 0.000016623 -0.000011525 0.000005112 40 1 -0.000013955 -0.000008435 -0.000012200 41 1 -0.000071346 0.000107833 -0.000015021 42 6 0.000066799 0.000049888 0.000115560 43 6 -0.000146283 0.000005893 0.000043665 44 6 -0.000009184 -0.000123510 0.000021858 45 6 -0.000002538 0.000071087 -0.000139086 46 6 0.000037443 0.000079566 0.000146042 47 6 0.000009457 0.000010032 0.000004305 48 1 -0.000039008 -0.000001296 0.000064446 49 1 0.000011208 -0.000055165 0.000025963 50 1 0.000003371 -0.000020002 0.000034059 51 1 0.000008614 0.000037817 0.000060604 52 1 -0.000056505 0.000006090 -0.000026234 53 6 -0.000195767 -0.000122818 -0.000034551 54 6 0.000093983 -0.000041317 0.000104437 55 6 -0.000015993 0.000084356 0.000089381 56 6 0.000098495 -0.000002638 -0.000082461 57 6 -0.000098668 -0.000080580 -0.000006167 58 6 0.000020446 0.000019586 0.000004402 59 1 -0.000020587 0.000025964 -0.000000918 60 1 -0.000026078 0.000027429 0.000046335 61 1 -0.000024340 0.000002455 0.000019657 62 1 -0.000056947 -0.000033006 0.000014325 63 1 0.000043450 -0.000016853 0.000012983 64 6 0.000049648 -0.000452317 0.000017509 65 6 0.000150388 0.000224694 -0.000074356 66 6 -0.000045862 0.000029271 -0.000017948 67 6 -0.000018059 -0.000106248 -0.000004532 68 6 0.000139845 0.000116803 0.000103874 69 6 -0.000083721 0.000190315 0.000006802 70 1 0.000006916 0.000052928 0.000048398 71 1 -0.000000161 -0.000016568 0.000002229 72 1 -0.000012788 -0.000010469 -0.000020871 73 1 0.000008492 -0.000005888 -0.000012572 74 1 -0.000027090 -0.000178914 -0.000017868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000945326 RMS 0.000140837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000667719 RMS 0.000090757 Search for a local minimum. Step number 11 out of a maximum of 442 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -2.90D-05 DEPred=-3.37D-05 R= 8.61D-01 TightC=F SS= 1.41D+00 RLast= 9.09D-02 DXNew= 2.7278D+00 2.7257D-01 Trust test= 8.61D-01 RLast= 9.09D-02 DXMaxT set to 1.62D+00 ITU= 1 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00245 0.00476 0.00840 0.01159 0.01323 Eigenvalues --- 0.01394 0.01522 0.01718 0.01860 0.01880 Eigenvalues --- 0.02010 0.02119 0.02226 0.02739 0.02744 Eigenvalues --- 0.02751 0.02769 0.02775 0.02781 0.02787 Eigenvalues --- 0.02792 0.02800 0.02801 0.02802 0.02807 Eigenvalues --- 0.02809 0.02816 0.02818 0.02819 0.02820 Eigenvalues --- 0.02822 0.02828 0.02835 0.02838 0.02840 Eigenvalues --- 0.02842 0.02843 0.02844 0.02847 0.02852 Eigenvalues --- 0.02861 0.02863 0.02863 0.02864 0.02864 Eigenvalues --- 0.02864 0.02866 0.02866 0.02866 0.02867 Eigenvalues --- 0.02867 0.02868 0.02871 0.02871 0.02872 Eigenvalues --- 0.02874 0.02876 0.02876 0.02878 0.02879 Eigenvalues --- 0.02880 0.02881 0.02887 0.02890 0.02917 Eigenvalues --- 0.02956 0.03035 0.04366 0.04663 0.06158 Eigenvalues --- 0.06915 0.10056 0.10926 0.15075 0.15682 Eigenvalues --- 0.15960 0.15979 0.15995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16007 Eigenvalues --- 0.16014 0.16040 0.16055 0.16073 0.16170 Eigenvalues --- 0.20225 0.21806 0.21986 0.21997 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.22002 Eigenvalues --- 0.22005 0.22021 0.22042 0.22107 0.23459 Eigenvalues --- 0.23472 0.23475 0.23480 0.23725 0.24070 Eigenvalues --- 0.24652 0.24876 0.24978 0.24982 0.24993 Eigenvalues --- 0.25007 0.25452 0.25844 0.26359 0.26897 Eigenvalues --- 0.27473 0.28141 0.29104 0.29559 0.30594 Eigenvalues --- 0.32613 0.33142 0.33185 0.33204 0.33220 Eigenvalues --- 0.33225 0.33231 0.33236 0.33239 0.33243 Eigenvalues --- 0.33258 0.33271 0.33278 0.33291 0.33294 Eigenvalues --- 0.33298 0.33305 0.33311 0.33319 0.33329 Eigenvalues --- 0.33343 0.33347 0.33373 0.33378 0.33406 Eigenvalues --- 0.33476 0.33639 0.33782 0.33889 0.34278 Eigenvalues --- 0.35963 0.39115 0.41707 0.45496 0.47454 Eigenvalues --- 0.50171 0.50252 0.50256 0.50325 0.50400 Eigenvalues --- 0.50412 0.50426 0.50453 0.50468 0.50534 Eigenvalues --- 0.50553 0.51346 0.53425 0.54241 0.54382 Eigenvalues --- 0.54909 0.55492 0.55570 0.55667 0.55801 Eigenvalues --- 0.55922 0.55982 0.56086 0.56393 0.56458 Eigenvalues --- 0.56465 0.56479 0.56494 0.56650 0.56678 Eigenvalues --- 0.56718 0.56730 0.56849 0.56932 0.57028 Eigenvalues --- 0.57043 0.57102 0.57193 0.57233 0.57858 Eigenvalues --- 1.01061 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 RFO step: Lambda=-4.46155122D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.36184 0.35121 -0.97063 0.25758 Iteration 1 RMS(Cart)= 0.01501946 RMS(Int)= 0.00006141 Iteration 2 RMS(Cart)= 0.00010785 RMS(Int)= 0.00000686 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92882 0.00016 0.00290 -0.00074 0.00216 2.93098 R2 2.93597 -0.00013 0.00025 -0.00115 -0.00091 2.93506 R3 2.98394 0.00026 0.00056 -0.00037 0.00019 2.98412 R4 2.86731 -0.00022 0.00357 -0.00312 0.00045 2.86776 R5 2.56219 -0.00003 -0.00032 0.00038 0.00005 2.56225 R6 2.79418 0.00025 0.00002 0.00020 0.00022 2.79439 R7 2.93218 0.00033 0.00265 0.00002 0.00267 2.93485 R8 2.79849 0.00029 -0.00017 0.00029 0.00012 2.79861 R9 2.93923 0.00000 -0.00067 0.00078 0.00012 2.93935 R10 2.96071 0.00010 -0.00026 -0.00121 -0.00146 2.95925 R11 2.86102 -0.00008 0.00353 -0.00308 0.00045 2.86147 R12 2.55909 -0.00021 -0.00093 0.00030 -0.00062 2.55847 R13 2.80288 0.00020 -0.00011 0.00026 0.00015 2.80303 R14 2.80586 0.00067 0.00017 0.00092 0.00109 2.80695 R15 2.65257 -0.00004 0.00081 -0.00020 0.00061 2.65318 R16 2.65210 0.00008 -0.00066 0.00025 -0.00041 2.65169 R17 2.63795 0.00005 -0.00004 -0.00012 -0.00016 2.63779 R18 2.05337 0.00008 0.00030 -0.00004 0.00026 2.05363 R19 2.63690 0.00008 0.00045 0.00003 0.00049 2.63739 R20 2.05396 -0.00001 0.00089 -0.00060 0.00030 2.05426 R21 2.63917 -0.00007 -0.00031 -0.00009 -0.00041 2.63877 R22 2.05340 0.00003 0.00061 -0.00037 0.00024 2.05364 R23 2.63453 0.00017 0.00062 0.00004 0.00066 2.63519 R24 2.05370 -0.00000 0.00091 -0.00059 0.00032 2.05402 R25 2.05268 -0.00002 0.00049 -0.00034 0.00014 2.05282 R26 2.65294 0.00012 -0.00002 0.00014 0.00012 2.65306 R27 2.65188 0.00001 0.00025 -0.00001 0.00024 2.65211 R28 2.63387 0.00011 0.00030 -0.00003 0.00027 2.63414 R29 2.05238 -0.00003 0.00035 -0.00033 0.00002 2.05240 R30 2.63892 0.00000 -0.00002 -0.00001 -0.00003 2.63888 R31 2.05373 -0.00001 0.00088 -0.00058 0.00030 2.05403 R32 2.63647 0.00001 0.00023 -0.00008 0.00014 2.63662 R33 2.05358 0.00002 0.00061 -0.00037 0.00024 2.05382 R34 2.63701 0.00009 0.00012 -0.00003 0.00009 2.63710 R35 2.05395 0.00001 0.00081 -0.00051 0.00030 2.05425 R36 2.05251 0.00002 0.00043 -0.00029 0.00014 2.05265 R37 2.26620 0.00007 0.00068 -0.00022 0.00046 2.26666 R38 2.65119 0.00006 0.00063 -0.00055 0.00008 2.65126 R39 2.65458 0.00009 0.00076 -0.00020 0.00056 2.65513 R40 2.64104 -0.00005 0.00071 -0.00040 0.00031 2.64134 R41 2.04593 0.00012 -0.00043 0.00079 0.00035 2.04628 R42 2.63409 0.00006 -0.00040 0.00025 -0.00015 2.63394 R43 2.05436 -0.00001 0.00083 -0.00057 0.00026 2.05462 R44 2.63833 0.00007 0.00002 0.00028 0.00030 2.63862 R45 2.05405 0.00001 0.00075 -0.00048 0.00027 2.05432 R46 2.63258 -0.00003 0.00004 -0.00020 -0.00016 2.63242 R47 2.05374 -0.00001 0.00086 -0.00059 0.00027 2.05401 R48 2.05053 0.00006 0.00047 -0.00021 0.00026 2.05080 R49 2.65485 0.00012 -0.00003 0.00024 0.00021 2.65506 R50 2.65565 0.00013 0.00047 0.00004 0.00051 2.65617 R51 2.63520 0.00005 0.00041 -0.00020 0.00021 2.63542 R52 2.05215 0.00004 0.00039 -0.00024 0.00015 2.05230 R53 2.63751 0.00001 0.00000 0.00001 0.00001 2.63752 R54 2.05399 -0.00001 0.00091 -0.00060 0.00031 2.05430 R55 2.63873 -0.00004 -0.00005 -0.00001 -0.00007 2.63866 R56 2.05358 0.00004 0.00055 -0.00031 0.00024 2.05382 R57 2.63445 0.00011 0.00025 -0.00003 0.00022 2.63467 R58 2.05385 -0.00002 0.00096 -0.00066 0.00031 2.05415 R59 2.05125 -0.00004 -0.00014 0.00004 -0.00010 2.05115 R60 2.65421 0.00012 -0.00011 0.00027 0.00015 2.65437 R61 2.65500 0.00005 0.00030 -0.00004 0.00026 2.65526 R62 2.63395 0.00007 0.00043 -0.00017 0.00026 2.63421 R63 2.05131 0.00002 0.00043 -0.00029 0.00014 2.05145 R64 2.63803 -0.00000 -0.00004 0.00003 -0.00000 2.63802 R65 2.05384 -0.00000 0.00087 -0.00057 0.00031 2.05415 R66 2.63817 -0.00001 0.00001 0.00000 0.00002 2.63818 R67 2.05358 0.00003 0.00059 -0.00034 0.00024 2.05382 R68 2.63412 0.00008 0.00024 -0.00007 0.00017 2.63430 R69 2.05396 -0.00001 0.00094 -0.00063 0.00031 2.05427 R70 2.05208 -0.00002 -0.00021 0.00024 0.00002 2.05210 R71 2.65163 -0.00007 0.00071 -0.00048 0.00023 2.65186 R72 2.65528 0.00024 0.00044 -0.00004 0.00040 2.65568 R73 2.63762 0.00002 0.00027 -0.00015 0.00011 2.63773 R74 2.04470 0.00018 -0.00040 0.00051 0.00010 2.04480 R75 2.63413 -0.00001 -0.00010 0.00014 0.00004 2.63417 R76 2.05411 0.00000 0.00085 -0.00054 0.00030 2.05441 R77 2.63540 0.00012 -0.00040 0.00036 -0.00004 2.63536 R78 2.05391 0.00001 0.00071 -0.00046 0.00026 2.05416 R79 2.63514 -0.00009 0.00056 -0.00045 0.00011 2.63525 R80 2.05407 -0.00002 0.00083 -0.00058 0.00025 2.05432 R81 2.04648 0.00006 -0.00010 0.00032 0.00022 2.04671 A1 1.89351 -0.00013 -0.00158 -0.00034 -0.00193 1.89158 A2 1.66478 0.00005 -0.00224 0.00094 -0.00129 1.66349 A3 2.02207 0.00009 -0.00033 -0.00037 -0.00071 2.02136 A4 1.63648 0.00007 0.00035 0.00190 0.00223 1.63871 A5 2.12324 0.00001 0.00292 -0.00047 0.00246 2.12570 A6 2.03745 -0.00009 -0.00016 -0.00098 -0.00115 2.03630 A7 1.90264 0.00002 0.00042 -0.00035 0.00006 1.90270 A8 2.15845 0.00023 -0.00019 -0.00095 -0.00114 2.15731 A9 2.22158 -0.00025 -0.00033 0.00131 0.00097 2.22255 A10 1.89660 -0.00006 0.00049 -0.00108 -0.00058 1.89602 A11 2.21053 -0.00050 -0.00132 0.00014 -0.00117 2.20936 A12 2.17563 0.00056 0.00091 0.00088 0.00181 2.17743 A13 1.88294 -0.00010 -0.00058 0.00038 -0.00021 1.88273 A14 1.66962 0.00004 -0.00192 0.00039 -0.00153 1.66809 A15 2.05382 0.00017 0.00077 0.00192 0.00267 2.05649 A16 1.64134 0.00008 -0.00001 0.00156 0.00156 1.64290 A17 2.03898 -0.00000 -0.00455 0.00237 -0.00217 2.03681 A18 2.10578 -0.00021 0.00671 -0.00717 -0.00046 2.10532 A19 1.90397 0.00001 0.00103 -0.00078 0.00023 1.90420 A20 2.17218 -0.00004 -0.00117 0.00082 -0.00037 2.17181 A21 2.20498 0.00002 0.00059 -0.00006 0.00051 2.20549 A22 1.89461 0.00008 0.00081 -0.00066 0.00017 1.89478 A23 2.20730 0.00000 0.00163 -0.00029 0.00138 2.20868 A24 2.17946 -0.00009 -0.00236 0.00080 -0.00153 2.17793 A25 2.10819 0.00019 -0.00014 0.00056 0.00042 2.10862 A26 2.10497 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-1.72032 -0.00005 -0.00770 -0.00764 -0.01534 -1.73566 D20 1.35019 -0.00002 -0.00969 -0.00509 -0.01477 1.33542 D21 0.64391 -0.00014 -0.00711 -0.00937 -0.01647 0.62743 D22 -2.56876 -0.00011 -0.00909 -0.00682 -0.01591 -2.58467 D23 2.62283 -0.00012 -0.00438 -0.00791 -0.01229 2.61054 D24 -0.58984 -0.00009 -0.00636 -0.00536 -0.01173 -0.60157 D25 -0.00324 -0.00008 0.00045 -0.00255 -0.00210 -0.00534 D26 -3.11455 -0.00003 -0.00398 -0.00024 -0.00420 -3.11875 D27 -3.11081 -0.00006 0.00402 -0.00279 0.00121 -3.10959 D28 0.06107 -0.00002 -0.00041 -0.00047 -0.00088 0.06018 D29 -2.18693 -0.00015 0.00326 -0.00573 -0.00247 -2.18940 D30 0.96000 -0.00010 0.00361 -0.00688 -0.00327 0.95673 D31 0.91601 -0.00017 -0.00077 -0.00544 -0.00620 0.90980 D32 -2.22025 -0.00013 -0.00042 -0.00659 -0.00701 -2.22726 D33 -1.07772 0.00006 0.00052 0.00106 0.00158 -1.07614 D34 0.59970 0.00014 -0.00022 0.00290 0.00269 0.60239 D35 2.85270 0.00000 0.00718 -0.00475 0.00244 2.85514 D36 2.03434 -0.00001 0.00477 -0.00121 0.00357 2.03791 D37 -2.57143 0.00007 0.00403 0.00063 0.00468 -2.56675 D38 -0.31842 -0.00007 0.01143 -0.00702 0.00442 -0.31400 D39 1.02268 -0.00014 -0.00139 -0.00471 -0.00611 1.01657 D40 -2.10992 -0.00006 -0.00000 -0.00398 -0.00400 -2.11392 D41 -2.08404 -0.00007 -0.00648 -0.00201 -0.00848 -2.09252 D42 1.06654 0.00001 -0.00509 -0.00128 -0.00636 1.06018 D43 1.09618 0.00002 -0.00205 0.00115 -0.00090 1.09528 D44 -2.11071 0.00004 0.00450 0.00068 0.00517 -2.10554 D45 -0.60169 -0.00003 0.00004 0.00017 0.00021 -0.60147 D46 2.47460 -0.00001 0.00659 -0.00029 0.00629 2.48089 D47 -2.82660 0.00017 -0.00596 0.00669 0.00074 -2.82587 D48 0.24969 0.00019 0.00059 0.00622 0.00681 0.25650 D49 -0.92957 -0.00004 -0.00124 -0.00156 -0.00280 -0.93237 D50 2.23896 0.00012 -0.00463 0.00494 0.00029 2.23925 D51 0.96313 -0.00013 -0.00205 -0.00093 -0.00298 0.96016 D52 -2.15152 0.00004 -0.00544 0.00557 0.00011 -2.15141 D53 3.13769 -0.00017 -0.00449 -0.00028 -0.00475 3.13294 D54 0.02304 -0.00001 -0.00788 0.00622 -0.00166 0.02138 D55 -1.96737 0.00003 -0.01786 0.00390 -0.01397 -1.98134 D56 1.16531 0.00010 -0.01275 0.00595 -0.00679 1.15851 D57 2.03243 -0.00000 -0.01263 -0.00153 -0.01418 2.01825 D58 -1.11808 0.00007 -0.00752 0.00052 -0.00700 -1.12508 D59 0.05938 0.00006 -0.01412 -0.00003 -0.01415 0.04523 D60 -3.09113 0.00013 -0.00901 0.00202 -0.00697 -3.09810 D61 -0.02066 0.00002 0.00218 -0.00039 0.00179 -0.01887 D62 3.05969 -0.00005 0.00526 -0.00306 0.00218 3.06187 D63 -3.09541 0.00000 -0.00443 0.00004 -0.00439 -3.09980 D64 -0.01505 -0.00007 -0.00135 -0.00263 -0.00400 -0.01906 D65 -1.23621 0.00012 -0.00082 0.00438 0.00356 -1.23264 D66 1.90850 0.00016 -0.00032 0.00521 0.00489 1.91339 D67 1.82876 0.00014 0.00687 0.00381 0.01068 1.83943 D68 -1.30972 0.00018 0.00736 0.00464 0.01200 -1.29772 D69 -1.74614 0.00008 0.01579 0.00236 0.01813 -1.72801 D70 1.40450 0.00014 0.01767 0.00304 0.02071 1.42521 D71 1.46766 0.00016 0.01223 0.00551 0.01775 1.48541 D72 -1.66488 0.00022 0.01412 0.00619 0.02032 -1.64456 D73 -3.13751 0.00006 0.00041 0.00111 0.00151 -3.13599 D74 0.00613 0.00004 -0.00085 0.00140 0.00054 0.00667 D75 -0.00479 -0.00001 -0.00145 0.00044 -0.00101 -0.00580 D76 3.13885 -0.00002 -0.00272 0.00073 -0.00198 3.13687 D77 3.13503 -0.00004 0.00025 -0.00104 -0.00080 3.13422 D78 -0.00757 -0.00007 -0.00056 -0.00107 -0.00164 -0.00922 D79 0.00229 0.00002 0.00209 -0.00038 0.00171 0.00400 D80 -3.14031 -0.00001 0.00128 -0.00041 0.00087 -3.13944 D81 0.00266 0.00000 -0.00008 -0.00002 -0.00010 0.00256 D82 3.14031 -0.00001 -0.00057 -0.00009 -0.00066 3.13965 D83 -3.14099 0.00001 0.00119 -0.00031 0.00087 -3.14011 D84 -0.00334 0.00000 0.00070 -0.00038 0.00032 -0.00302 D85 0.00203 -0.00001 0.00102 -0.00047 0.00054 0.00257 D86 3.14012 -0.00000 0.00059 -0.00016 0.00043 3.14055 D87 -3.13560 0.00001 0.00150 -0.00040 0.00110 -3.13450 D88 0.00249 0.00001 0.00108 -0.00009 0.00099 0.00348 D89 -0.00452 0.00002 -0.00038 0.00054 0.00015 -0.00436 D90 3.13626 0.00001 -0.00004 0.00022 0.00017 3.13643 D91 3.14058 0.00002 0.00004 0.00022 0.00026 3.14084 D92 -0.00183 0.00001 0.00038 -0.00010 0.00028 -0.00155 D93 0.00234 -0.00003 -0.00119 -0.00011 -0.00130 0.00104 D94 -3.13824 0.00001 -0.00037 -0.00008 -0.00045 -3.13869 D95 -3.13844 -0.00002 -0.00153 0.00021 -0.00132 -3.13975 D96 0.00417 0.00001 -0.00071 0.00024 -0.00047 0.00370 D97 -3.13033 0.00001 0.00035 0.00019 0.00055 -3.12979 D98 0.00999 0.00004 0.00121 0.00043 0.00164 0.01164 D99 0.00821 -0.00003 -0.00014 -0.00062 -0.00075 0.00745 D100 -3.13465 0.00000 0.00073 -0.00038 0.00034 -3.13431 D101 3.13296 -0.00001 -0.00069 -0.00001 -0.00070 3.13226 D102 -0.01282 -0.00002 0.00034 -0.00080 -0.00046 -0.01328 D103 -0.00558 0.00003 -0.00021 0.00080 0.00059 -0.00499 D104 3.13182 0.00002 0.00082 0.00001 0.00083 3.13265 D105 -0.00585 0.00002 0.00036 0.00024 0.00060 -0.00525 D106 3.13595 0.00002 0.00082 0.00004 0.00086 3.13681 D107 3.13702 -0.00001 -0.00051 0.00000 -0.00050 3.13652 D108 -0.00437 -0.00002 -0.00004 -0.00020 -0.00024 -0.00461 D109 0.00070 -0.00001 -0.00024 -0.00003 -0.00027 0.00042 D110 -3.14011 -0.00001 -0.00015 -0.00016 -0.00031 -3.14042 D111 -3.14110 -0.00001 -0.00070 0.00017 -0.00053 3.14155 D112 0.00128 -0.00001 -0.00062 0.00005 -0.00057 0.00071 D113 0.00192 0.00001 -0.00010 0.00021 0.00011 0.00203 D114 -3.14040 -0.00001 -0.00041 0.00007 -0.00034 -3.14074 D115 -3.14046 0.00001 -0.00019 0.00034 0.00015 -3.14031 D116 0.00040 -0.00000 -0.00050 0.00020 -0.00030 0.00010 D117 0.00058 -0.00002 0.00033 -0.00061 -0.00028 0.00030 D118 -3.13680 -0.00001 -0.00071 0.00019 -0.00052 -3.13732 D119 -3.14029 -0.00000 0.00064 -0.00047 0.00017 -3.14012 D120 0.00552 0.00000 -0.00040 0.00033 -0.00007 0.00545 D121 3.13338 0.00005 0.00556 0.00122 0.00679 3.14017 D122 -0.01333 0.00007 0.00828 0.00129 0.00958 -0.00375 D123 0.00061 -0.00002 0.00050 -0.00082 -0.00031 0.00030 D124 3.13709 -0.00000 0.00321 -0.00075 0.00247 3.13956 D125 -3.13450 -0.00005 -0.00544 -0.00118 -0.00659 -3.14109 D126 0.00502 -0.00002 -0.00485 -0.00067 -0.00550 -0.00048 D127 -0.00147 0.00002 -0.00045 0.00075 0.00030 -0.00117 D128 3.13805 0.00005 0.00014 0.00127 0.00139 3.13945 D129 0.00044 0.00001 -0.00004 0.00023 0.00018 0.00062 D130 3.14082 0.00001 -0.00007 0.00018 0.00010 3.14092 D131 -3.13604 -0.00001 -0.00277 0.00016 -0.00260 -3.13864 D132 0.00434 -0.00001 -0.00280 0.00011 -0.00269 0.00165 D133 -0.00065 0.00001 -0.00047 0.00045 -0.00003 -0.00068 D134 3.14092 -0.00001 -0.00035 -0.00008 -0.00044 3.14048 D135 -3.14102 0.00002 -0.00044 0.00050 0.00006 -3.14097 D136 0.00055 -0.00000 -0.00032 -0.00003 -0.00035 0.00019 D137 -0.00020 -0.00002 0.00053 -0.00051 0.00001 -0.00018 D138 -3.14092 -0.00001 0.00019 -0.00047 -0.00028 -3.14120 D139 3.14142 -0.00000 0.00040 0.00002 0.00042 -3.14135 D140 0.00069 0.00000 0.00007 0.00006 0.00013 0.00082 D141 0.00128 0.00001 -0.00006 -0.00010 -0.00015 0.00112 D142 -3.13825 -0.00002 -0.00064 -0.00061 -0.00124 -3.13949 D143 -3.14118 0.00000 0.00027 -0.00014 0.00014 -3.14104 D144 0.00248 -0.00003 -0.00031 -0.00065 -0.00095 0.00153 D145 -3.13033 0.00003 0.00074 0.00038 0.00112 -3.12921 D146 0.00664 0.00002 0.00121 0.00025 0.00147 0.00811 D147 0.00256 -0.00005 -0.00061 -0.00032 -0.00092 0.00163 D148 3.13952 -0.00006 -0.00013 -0.00045 -0.00058 3.13894 D149 3.12478 -0.00004 -0.00067 -0.00043 -0.00110 3.12369 D150 -0.01374 -0.00002 -0.00052 0.00022 -0.00029 -0.01404 D151 -0.00795 0.00004 0.00070 0.00029 0.00098 -0.00697 D152 3.13671 0.00006 0.00085 0.00094 0.00178 3.13849 D153 0.00243 0.00002 0.00006 0.00014 0.00020 0.00263 D154 -3.14026 -0.00001 -0.00023 -0.00013 -0.00036 -3.14062 D155 -3.13450 0.00003 -0.00041 0.00027 -0.00015 -3.13465 D156 0.00599 0.00001 -0.00071 0.00000 -0.00070 0.00529 D157 -0.00210 0.00002 0.00041 0.00008 0.00049 -0.00161 D158 3.13968 -0.00000 0.00005 -0.00003 0.00002 3.13970 D159 3.14060 0.00004 0.00070 0.00034 0.00104 -3.14154 D160 -0.00081 0.00002 0.00034 0.00023 0.00057 -0.00023 D161 -0.00329 -0.00002 -0.00032 -0.00011 -0.00043 -0.00371 D162 3.13956 -0.00001 0.00039 -0.00022 0.00017 3.13973 D163 3.13812 0.00000 0.00004 0.00001 0.00004 3.13816 D164 -0.00222 0.00001 0.00074 -0.00010 0.00064 -0.00158 D165 0.00841 -0.00001 -0.00024 -0.00008 -0.00032 0.00809 D166 -3.13626 -0.00003 -0.00039 -0.00073 -0.00112 -3.13738 D167 -3.13443 -0.00002 -0.00094 0.00003 -0.00091 -3.13534 D168 0.00409 -0.00003 -0.00110 -0.00062 -0.00172 0.00237 D169 -3.13154 0.00002 -0.00060 -0.00035 -0.00094 -3.13248 D170 0.01255 0.00000 -0.00110 -0.00042 -0.00152 0.01103 D171 0.00485 -0.00002 -0.00093 0.00077 -0.00016 0.00469 D172 -3.13425 -0.00004 -0.00144 0.00071 -0.00073 -3.13499 D173 3.12642 -0.00002 0.00065 0.00040 0.00106 3.12747 D174 -0.00199 -0.00004 -0.00041 -0.00014 -0.00055 -0.00254 D175 -0.00997 0.00003 0.00100 -0.00073 0.00027 -0.00969 D176 -3.13837 0.00001 -0.00006 -0.00127 -0.00134 -3.13971 D177 0.00105 0.00001 0.00020 -0.00024 -0.00004 0.00101 D178 -3.13765 -0.00000 -0.00026 -0.00010 -0.00036 -3.13801 D179 3.14013 0.00002 0.00071 -0.00017 0.00054 3.14067 D180 0.00143 0.00001 0.00025 -0.00004 0.00022 0.00165 D181 -0.00198 0.00001 0.00049 -0.00036 0.00013 -0.00185 D182 -3.14073 -0.00000 0.00006 0.00012 0.00019 -3.14054 D183 3.13671 0.00002 0.00094 -0.00049 0.00045 3.13716 D184 -0.00204 0.00001 0.00052 -0.00001 0.00051 -0.00153 D185 -0.00311 -0.00001 -0.00042 0.00040 -0.00002 -0.00313 D186 3.14098 -0.00000 0.00039 0.00036 0.00075 -3.14145 D187 3.13565 0.00000 0.00001 -0.00008 -0.00008 3.13557 D188 -0.00345 0.00000 0.00082 -0.00012 0.00070 -0.00275 D189 0.00921 -0.00001 -0.00034 0.00015 -0.00019 0.00902 D190 3.13760 0.00001 0.00072 0.00069 0.00142 3.13902 D191 -3.13487 -0.00001 -0.00115 0.00019 -0.00095 -3.13583 D192 -0.00647 0.00001 -0.00009 0.00073 0.00065 -0.00582 D193 3.09207 0.00002 -0.00022 0.00153 0.00131 3.09338 D194 -0.04412 0.00002 0.00172 0.00138 0.00310 -0.04102 D195 0.02068 -0.00000 0.00169 -0.00088 0.00081 0.02149 D196 -3.11552 -0.00000 0.00363 -0.00103 0.00260 -3.11291 D197 -3.09595 -0.00002 -0.00021 -0.00118 -0.00138 -3.09733 D198 0.05694 -0.00004 -0.00018 -0.00159 -0.00177 0.05517 D199 -0.02174 0.00001 -0.00192 0.00118 -0.00074 -0.02248 D200 3.13116 -0.00001 -0.00190 0.00077 -0.00113 3.13002 D201 -0.00548 -0.00001 -0.00011 -0.00002 -0.00013 -0.00561 D202 3.14093 -0.00001 0.00011 -0.00014 -0.00003 3.14089 D203 3.13081 -0.00001 -0.00201 0.00012 -0.00189 3.12891 D204 -0.00598 -0.00001 -0.00180 0.00000 -0.00179 -0.00777 D205 -0.00927 0.00001 -0.00131 0.00066 -0.00065 -0.00991 D206 3.14031 -0.00000 -0.00021 -0.00007 -0.00028 3.14004 D207 3.12747 0.00001 -0.00153 0.00078 -0.00075 3.12672 D208 -0.00613 -0.00000 -0.00042 0.00004 -0.00038 -0.00651 D209 0.00822 0.00001 0.00108 -0.00036 0.00072 0.00894 D210 -3.13204 -0.00000 0.00104 -0.00050 0.00054 -3.13150 D211 -3.14136 0.00001 -0.00002 0.00037 0.00035 -3.14101 D212 0.00157 0.00001 -0.00007 0.00023 0.00016 0.00173 D213 0.00758 -0.00002 0.00057 -0.00059 -0.00002 0.00756 D214 3.13796 0.00000 0.00055 -0.00018 0.00037 3.13833 D215 -3.13533 -0.00001 0.00062 -0.00045 0.00017 -3.13517 D216 -0.00496 0.00001 0.00059 -0.00004 0.00056 -0.00440 Item Value Threshold Converged? Maximum Force 0.000668 0.000450 NO RMS Force 0.000091 0.000300 YES Maximum Displacement 0.086637 0.001800 NO RMS Displacement 0.015031 0.001200 NO Predicted change in Energy=-2.163248D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C43H30O Framework group C1[X(C43H30O)] Deg. of freedom 216 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 -1.199867 0.081027 0.760704 2 6 0 -0.785043 -1.199344 -0.010139 3 6 0 0.566401 -1.307484 0.007798 4 6 0 1.150658 -0.098401 0.788015 5 6 0 0.749419 1.198539 0.028847 6 6 0 -0.599788 1.310927 0.026145 7 6 0 -1.352565 2.469304 -0.519584 8 6 0 -1.670820 2.541399 -1.885136 9 6 0 -2.372525 3.634097 -2.397037 10 6 0 -2.764390 4.673418 -1.552004 11 6 0 -2.447636 4.614659 -0.193301 12 6 0 -1.748506 3.522310 0.319113 13 1 0 -1.506503 3.479361 1.377247 14 1 0 -2.744616 5.421850 0.471297 15 1 0 -3.309893 5.525061 -1.949667 16 1 0 -2.608525 3.673581 -3.457444 17 1 0 -1.365979 1.734465 -2.546135 18 6 0 1.714857 2.180521 -0.522347 19 6 0 2.468405 3.004270 0.328913 20 6 0 3.364391 3.935588 -0.193477 21 6 0 3.528482 4.056602 -1.574948 22 6 0 2.789403 3.239535 -2.431017 23 6 0 1.890062 2.308972 -1.908868 24 1 0 1.319275 1.671760 -2.578216 25 1 0 2.910226 3.325177 -3.507943 26 1 0 4.228292 4.782487 -1.980616 27 1 0 3.935805 4.567740 0.481301 28 1 0 2.348761 2.911693 1.404411 29 6 0 -0.026984 0.003230 1.815192 30 8 0 -0.049390 0.045215 3.013710 31 6 0 2.584686 -0.191367 1.265293 32 6 0 2.920385 -0.244614 2.626486 33 6 0 4.256942 -0.331837 3.026090 34 6 0 5.278711 -0.366628 2.078719 35 6 0 4.955906 -0.314297 0.721255 36 6 0 3.624409 -0.228390 0.320976 37 1 0 3.388826 -0.190487 -0.737703 38 1 0 5.741293 -0.340837 -0.029674 39 1 0 6.317264 -0.433453 2.392932 40 1 0 4.494320 -0.371279 4.086383 41 1 0 2.136855 -0.215674 3.373345 42 6 0 1.375601 -2.368917 -0.633915 43 6 0 1.280509 -2.583117 -2.019230 44 6 0 2.023190 -3.587246 -2.639768 45 6 0 2.873070 -4.398827 -1.886734 46 6 0 2.975789 -4.197074 -0.508892 47 6 0 2.238917 -3.189612 0.112281 48 1 0 2.328736 -3.038272 1.183343 49 1 0 3.633481 -4.824798 0.086926 50 1 0 3.450908 -5.182755 -2.369193 51 1 0 1.935176 -3.735207 -3.713138 52 1 0 0.615207 -1.957507 -2.606975 53 6 0 -1.752653 -2.144465 -0.607728 54 6 0 -1.712306 -3.511640 -0.288053 55 6 0 -2.617258 -4.404878 -0.859302 56 6 0 -3.579684 -3.949718 -1.762260 57 6 0 -3.631616 -2.593194 -2.088060 58 6 0 -2.730723 -1.698486 -1.512601 59 1 0 -2.777816 -0.645646 -1.774415 60 1 0 -4.377325 -2.228596 -2.789995 61 1 0 -4.285777 -4.646166 -2.206785 62 1 0 -2.570876 -5.458414 -0.595685 63 1 0 -0.966082 -3.869844 0.414318 64 6 0 -2.613187 0.090960 1.313337 65 6 0 -3.680617 0.742948 0.677128 66 6 0 -4.975762 0.676992 1.193439 67 6 0 -5.237403 -0.047899 2.354970 68 6 0 -4.190516 -0.716745 2.988616 69 6 0 -2.896799 -0.651790 2.472143 70 1 0 -2.099578 -1.177109 2.983531 71 1 0 -4.377001 -1.294848 3.890170 72 1 0 -6.245995 -0.097647 2.757303 73 1 0 -5.781488 1.193511 0.677780 74 1 0 -3.513136 1.304170 -0.232730 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0959064 0.0827390 0.0607793 Standard basis: 6-31G(d) (6D, 7F) There are 720 symmetry adapted cartesian basis functions of A symmetry. There are 720 symmetry adapted basis functions of A symmetry. 720 basis functions, 1352 primitive gaussians, 720 cartesian basis functions 148 alpha electrons 148 beta electrons nuclear repulsion energy 5090.9204452219 Hartrees. NAtoms= 74 NActive= 74 NUniq= 74 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T 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= 720 RedAO= T EigKep= 3.07D-04 NBF= 720 NBsUse= 720 1.00D-06 EigRej= -1.00D+00 NBFU= 720 Initial guess from the checkpoint file: "/scratch/webmo-5066/610412/Gau-6467.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999989 0.000329 -0.000730 0.004720 Ang= 0.55 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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= 2001 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1731.81455138 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=T 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 -0.000363741 -0.000305832 0.000292129 2 6 -0.000040972 0.000058942 -0.000229432 3 6 0.000246628 0.000250530 -0.000180396 4 6 0.000064984 -0.000176624 0.000167392 5 6 -0.000053848 0.000273222 -0.000042358 6 6 0.000110661 0.000253107 0.000452103 7 6 -0.000458033 -0.000605884 -0.000133195 8 6 0.000038052 0.000312573 -0.000036901 9 6 -0.000063874 -0.000121333 0.000018248 10 6 0.000015145 -0.000015237 0.000041117 11 6 -0.000003948 0.000126812 -0.000166804 12 6 0.000244347 0.000056189 -0.000099478 13 1 -0.000077889 -0.000046174 0.000005436 14 1 -0.000007216 -0.000075502 0.000106420 15 1 0.000032943 0.000017263 0.000051950 16 1 0.000033140 0.000101991 -0.000059473 17 1 -0.000038877 -0.000028352 0.000014297 18 6 0.000075716 -0.000199280 0.000104586 19 6 0.000060548 0.000064046 0.000016477 20 6 0.000116047 0.000100035 -0.000074125 21 6 -0.000023656 -0.000016598 0.000018024 22 6 0.000022692 -0.000117862 0.000031220 23 6 -0.000178515 0.000066256 -0.000124007 24 1 0.000052780 -0.000011013 -0.000034098 25 1 0.000034797 0.000094833 -0.000038633 26 1 -0.000051041 0.000027979 0.000021588 27 1 -0.000087154 -0.000062306 0.000061048 28 1 0.000027903 -0.000059278 0.000014947 29 6 0.000327604 0.000639583 -0.000578081 30 8 -0.000283608 -0.000289655 0.000104993 31 6 -0.000042087 -0.000101705 0.000063940 32 6 -0.000035520 0.000122531 0.000120896 33 6 -0.000121290 0.000123070 -0.000078014 34 6 0.000085031 -0.000065791 0.000052850 35 6 0.000077463 -0.000038913 0.000033549 36 6 -0.000094088 0.000016601 -0.000075642 37 1 0.000040581 -0.000009608 -0.000038004 38 1 -0.000072832 0.000073315 -0.000042438 39 1 -0.000077187 -0.000014938 -0.000011845 40 1 -0.000054862 -0.000088198 0.000028937 41 1 0.000079016 -0.000027435 -0.000053030 42 6 0.000220006 0.000136906 0.000169866 43 6 -0.000049116 -0.000047812 0.000020335 44 6 -0.000098662 -0.000159472 -0.000025992 45 6 0.000002396 0.000046113 -0.000014798 46 6 0.000098075 0.000111299 0.000066972 47 6 -0.000048718 -0.000107953 -0.000032976 48 1 0.000013865 0.000012159 0.000036232 49 1 -0.000083651 -0.000095691 -0.000045409 50 1 -0.000015761 -0.000009904 -0.000045730 51 1 0.000052808 0.000113664 -0.000026433 52 1 -0.000009405 0.000024681 0.000037925 53 6 -0.000171649 -0.000167654 -0.000038715 54 6 0.000047764 -0.000070812 0.000164692 55 6 0.000089157 0.000116303 0.000101184 56 6 0.000002408 -0.000024467 -0.000016485 57 6 -0.000105014 -0.000092648 -0.000072603 58 6 0.000011230 0.000133826 -0.000005378 59 1 -0.000043243 0.000007344 -0.000001055 60 1 0.000090074 0.000074894 0.000060154 61 1 0.000044790 0.000004894 -0.000027513 62 1 -0.000021589 -0.000073231 -0.000094821 63 1 -0.000045716 -0.000021866 0.000013680 64 6 0.000008373 -0.000409847 0.000017046 65 6 0.000258531 0.000163642 0.000030049 66 6 -0.000110236 0.000037619 -0.000057873 67 6 -0.000129510 -0.000138570 -0.000056253 68 6 0.000256161 0.000128193 0.000147841 69 6 -0.000051728 0.000157519 -0.000053942 70 1 0.000037084 0.000032115 0.000030628 71 1 0.000018666 -0.000113395 -0.000005928 72 1 0.000068052 -0.000038973 0.000020920 73 1 0.000090164 0.000043865 0.000035989 74 1 0.000018550 -0.000074100 -0.000057801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000639583 RMS 0.000136677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000491163 RMS 0.000077710 Search for a local minimum. Step number 12 out of a maximum of 442 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -2.89D-05 DEPred=-2.16D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 6.98D-02 DXNew= 2.7278D+00 2.0928D-01 Trust test= 1.33D+00 RLast= 6.98D-02 DXMaxT set to 1.62D+00 ITU= 1 1 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00150 0.00545 0.00694 0.01105 0.01349 Eigenvalues --- 0.01398 0.01518 0.01622 0.01860 0.01961 Eigenvalues --- 0.02010 0.02085 0.02253 0.02709 0.02745 Eigenvalues --- 0.02751 0.02759 0.02769 0.02779 0.02786 Eigenvalues --- 0.02793 0.02800 0.02800 0.02802 0.02809 Eigenvalues --- 0.02810 0.02816 0.02819 0.02819 0.02820 Eigenvalues --- 0.02822 0.02829 0.02833 0.02839 0.02840 Eigenvalues --- 0.02841 0.02842 0.02845 0.02847 0.02856 Eigenvalues --- 0.02862 0.02863 0.02863 0.02864 0.02864 Eigenvalues --- 0.02864 0.02866 0.02866 0.02866 0.02867 Eigenvalues --- 0.02868 0.02870 0.02871 0.02871 0.02873 Eigenvalues --- 0.02876 0.02876 0.02876 0.02879 0.02879 Eigenvalues --- 0.02881 0.02887 0.02888 0.02890 0.02928 Eigenvalues --- 0.02960 0.03107 0.04552 0.04682 0.06461 Eigenvalues --- 0.07365 0.10133 0.11054 0.15167 0.15724 Eigenvalues --- 0.15945 0.15966 0.15993 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16019 0.16040 0.16051 0.16088 0.16183 Eigenvalues --- 0.20471 0.21628 0.21948 0.21996 0.21999 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.22003 Eigenvalues --- 0.22004 0.22009 0.22022 0.22064 0.23442 Eigenvalues --- 0.23475 0.23478 0.23495 0.23834 0.24331 Eigenvalues --- 0.24489 0.24919 0.24965 0.24978 0.25002 Eigenvalues --- 0.25242 0.25443 0.26038 0.26250 0.26924 Eigenvalues --- 0.27653 0.28771 0.29333 0.29536 0.30384 Eigenvalues --- 0.32745 0.33169 0.33185 0.33203 0.33218 Eigenvalues --- 0.33224 0.33231 0.33232 0.33236 0.33242 Eigenvalues --- 0.33259 0.33268 0.33280 0.33294 0.33295 Eigenvalues --- 0.33298 0.33307 0.33312 0.33319 0.33332 Eigenvalues --- 0.33346 0.33347 0.33373 0.33380 0.33406 Eigenvalues --- 0.33425 0.33698 0.33785 0.33906 0.34863 Eigenvalues --- 0.37976 0.40824 0.43126 0.45328 0.47777 Eigenvalues --- 0.50183 0.50250 0.50259 0.50312 0.50391 Eigenvalues --- 0.50405 0.50422 0.50463 0.50528 0.50548 Eigenvalues --- 0.50832 0.51588 0.53609 0.54159 0.54360 Eigenvalues --- 0.54892 0.55556 0.55663 0.55773 0.55825 Eigenvalues --- 0.55975 0.56079 0.56279 0.56394 0.56459 Eigenvalues --- 0.56471 0.56494 0.56507 0.56653 0.56682 Eigenvalues --- 0.56721 0.56730 0.56816 0.56973 0.57028 Eigenvalues --- 0.57052 0.57091 0.57191 0.57266 0.61668 Eigenvalues --- 1.02792 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 RFO step: Lambda=-5.62006847D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.76912 -0.13923 -0.09924 -0.87945 0.34880 Iteration 1 RMS(Cart)= 0.02197209 RMS(Int)= 0.00014890 Iteration 2 RMS(Cart)= 0.00025967 RMS(Int)= 0.00001025 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93098 -0.00009 0.00461 -0.00176 0.00284 2.93382 R2 2.93506 -0.00022 -0.00027 -0.00120 -0.00148 2.93358 R3 2.98412 0.00007 0.00116 -0.00109 0.00006 2.98418 R4 2.86776 -0.00049 0.00409 -0.00389 0.00020 2.86796 R5 2.56225 0.00012 -0.00032 0.00040 0.00007 2.56232 R6 2.79439 0.00014 0.00046 -0.00016 0.00030 2.79469 R7 2.93485 -0.00023 0.00472 -0.00165 0.00306 2.93790 R8 2.79861 0.00015 0.00024 -0.00009 0.00015 2.79876 R9 2.93935 -0.00002 -0.00029 0.00042 0.00014 2.93949 R10 2.95925 0.00027 -0.00089 -0.00076 -0.00164 2.95761 R11 2.86147 -0.00021 0.00417 -0.00352 0.00065 2.86212 R12 2.55847 -0.00002 -0.00146 0.00080 -0.00064 2.55783 R13 2.80303 0.00011 0.00025 -0.00005 0.00021 2.80324 R14 2.80695 0.00046 0.00152 0.00012 0.00164 2.80859 R15 2.65318 -0.00024 0.00120 -0.00058 0.00062 2.65379 R16 2.65169 0.00012 -0.00080 0.00024 -0.00055 2.65113 R17 2.63779 0.00001 -0.00002 -0.00021 -0.00023 2.63756 R18 2.05363 0.00002 0.00057 -0.00025 0.00032 2.05395 R19 2.63739 -0.00004 0.00083 -0.00024 0.00059 2.63798 R20 2.05426 -0.00012 0.00120 -0.00088 0.00032 2.05458 R21 2.63877 0.00000 -0.00058 0.00006 -0.00052 2.63825 R22 2.05364 -0.00006 0.00089 -0.00062 0.00027 2.05391 R23 2.63519 -0.00003 0.00119 -0.00037 0.00082 2.63601 R24 2.05402 -0.00012 0.00124 -0.00090 0.00034 2.05436 R25 2.05282 -0.00007 0.00062 -0.00047 0.00014 2.05296 R26 2.65306 0.00007 0.00021 -0.00006 0.00014 2.65320 R27 2.65211 -0.00007 0.00043 -0.00018 0.00025 2.65236 R28 2.63414 -0.00002 0.00061 -0.00031 0.00030 2.63444 R29 2.05240 -0.00006 0.00036 -0.00034 0.00002 2.05242 R30 2.63888 0.00000 -0.00001 -0.00003 -0.00004 2.63884 R31 2.05403 -0.00012 0.00119 -0.00087 0.00032 2.05435 R32 2.63662 -0.00006 0.00036 -0.00021 0.00015 2.63677 R33 2.05382 -0.00006 0.00088 -0.00060 0.00028 2.05410 R34 2.63710 0.00001 0.00032 -0.00023 0.00009 2.63719 R35 2.05425 -0.00010 0.00113 -0.00080 0.00032 2.05457 R36 2.05265 -0.00006 0.00062 -0.00051 0.00010 2.05275 R37 2.26666 -0.00035 0.00107 -0.00066 0.00041 2.26707 R38 2.65126 0.00001 0.00089 -0.00075 0.00013 2.65140 R39 2.65513 -0.00010 0.00128 -0.00064 0.00064 2.65577 R40 2.64134 -0.00014 0.00092 -0.00056 0.00036 2.64171 R41 2.04628 -0.00004 -0.00006 0.00033 0.00028 2.04656 R42 2.63394 0.00007 -0.00045 0.00024 -0.00021 2.63373 R43 2.05462 -0.00011 0.00109 -0.00081 0.00028 2.05490 R44 2.63862 -0.00004 0.00024 0.00007 0.00031 2.63893 R45 2.05432 -0.00008 0.00105 -0.00074 0.00031 2.05463 R46 2.63242 -0.00002 -0.00001 -0.00018 -0.00019 2.63223 R47 2.05401 -0.00011 0.00114 -0.00085 0.00029 2.05431 R48 2.05080 -0.00002 0.00072 -0.00044 0.00029 2.05109 R49 2.65506 0.00006 0.00029 -0.00003 0.00026 2.65533 R50 2.65617 -0.00006 0.00091 -0.00034 0.00057 2.65674 R51 2.63542 -0.00009 0.00062 -0.00044 0.00019 2.63561 R52 2.05230 -0.00003 0.00058 -0.00043 0.00015 2.05245 R53 2.63752 -0.00000 0.00006 -0.00004 0.00002 2.63754 R54 2.05430 -0.00012 0.00123 -0.00091 0.00033 2.05463 R55 2.63866 -0.00002 -0.00016 0.00005 -0.00011 2.63855 R56 2.05382 -0.00005 0.00082 -0.00055 0.00027 2.05409 R57 2.63467 -0.00001 0.00057 -0.00031 0.00026 2.63493 R58 2.05415 -0.00013 0.00128 -0.00095 0.00033 2.05448 R59 2.05115 -0.00000 -0.00024 0.00009 -0.00015 2.05100 R60 2.65437 0.00008 0.00015 0.00006 0.00021 2.65458 R61 2.65526 -0.00005 0.00053 -0.00025 0.00028 2.65554 R62 2.63421 -0.00008 0.00069 -0.00044 0.00025 2.63446 R63 2.05145 -0.00004 0.00060 -0.00045 0.00014 2.05159 R64 2.63802 -0.00000 -0.00001 0.00001 -0.00000 2.63802 R65 2.05415 -0.00012 0.00119 -0.00087 0.00032 2.05447 R66 2.63818 -0.00003 0.00001 -0.00002 -0.00001 2.63817 R67 2.05382 -0.00005 0.00087 -0.00059 0.00028 2.05410 R68 2.63430 -0.00003 0.00050 -0.00032 0.00018 2.63448 R69 2.05427 -0.00013 0.00126 -0.00093 0.00033 2.05460 R70 2.05210 -0.00001 -0.00024 0.00019 -0.00005 2.05205 R71 2.65186 -0.00026 0.00090 -0.00082 0.00009 2.65194 R72 2.65568 0.00007 0.00101 -0.00054 0.00048 2.65616 R73 2.63773 0.00001 0.00042 -0.00022 0.00020 2.63793 R74 2.04480 0.00008 -0.00016 0.00024 0.00007 2.04488 R75 2.63417 -0.00005 -0.00010 0.00008 -0.00002 2.63415 R76 2.05441 -0.00010 0.00116 -0.00083 0.00033 2.05475 R77 2.63536 0.00016 -0.00035 0.00038 0.00002 2.63538 R78 2.05416 -0.00008 0.00100 -0.00071 0.00028 2.05445 R79 2.63525 -0.00023 0.00063 -0.00062 0.00001 2.63526 R80 2.05432 -0.00011 0.00108 -0.00082 0.00026 2.05458 R81 2.04671 0.00006 0.00011 0.00027 0.00037 2.04708 A1 1.89158 -0.00003 -0.00375 0.00167 -0.00210 1.88948 A2 1.66349 0.00009 -0.00228 0.00091 -0.00135 1.66214 A3 2.02136 0.00010 -0.00102 0.00098 -0.00004 2.02132 A4 1.63871 0.00008 0.00135 0.00088 0.00220 1.64091 A5 2.12570 -0.00003 0.00514 -0.00169 0.00347 2.12918 A6 2.03630 -0.00020 -0.00069 -0.00241 -0.00311 2.03319 A7 1.90270 -0.00002 0.00047 -0.00052 -0.00006 1.90264 A8 2.15731 0.00015 -0.00058 -0.00059 -0.00118 2.15613 A9 2.22255 -0.00013 -0.00006 0.00120 0.00114 2.22369 A10 1.89602 0.00000 0.00025 -0.00075 -0.00048 1.89554 A11 2.20936 -0.00008 -0.00238 0.00099 -0.00136 2.20800 A12 2.17743 0.00008 0.00213 -0.00029 0.00188 2.17931 A13 1.88273 -0.00006 -0.00071 0.00022 -0.00050 1.88222 A14 1.66809 0.00009 -0.00218 0.00063 -0.00155 1.66655 A15 2.05649 -0.00009 0.00201 0.00047 0.00246 2.05895 A16 1.64290 -0.00003 0.00005 0.00136 0.00143 1.64433 A17 2.03681 0.00013 -0.00455 0.00234 -0.00220 2.03461 A18 2.10532 -0.00005 0.00553 -0.00526 0.00025 2.10556 A19 1.90420 0.00002 0.00116 -0.00091 0.00022 1.90442 A20 2.17181 0.00007 -0.00090 0.00068 -0.00025 2.17155 A21 2.20549 -0.00008 0.00045 0.00006 0.00047 2.20595 A22 1.89478 0.00000 0.00117 -0.00085 0.00036 1.89514 A23 2.20868 -0.00006 0.00264 -0.00107 0.00164 2.21032 A24 2.17793 0.00005 -0.00401 0.00201 -0.00193 2.17599 A25 2.10862 0.00009 0.00075 -0.00020 0.00055 2.10917 A26 2.10439 -0.00016 -0.00106 0.00019 -0.00087 2.10352 A27 2.07012 0.00007 0.00025 0.00004 0.00029 2.07041 A28 2.10695 -0.00002 -0.00022 0.00001 -0.00021 2.10674 A29 2.08274 0.00005 -0.00067 0.00038 -0.00029 2.08245 A30 2.09349 -0.00003 0.00090 -0.00039 0.00050 2.09400 A31 2.09677 -0.00000 -0.00017 0.00006 -0.00011 2.09666 A32 2.08898 0.00003 0.00071 -0.00018 0.00053 2.08951 A33 2.09743 -0.00003 -0.00054 0.00012 -0.00042 2.09701 A34 2.08761 0.00006 0.00031 0.00000 0.00031 2.08792 A35 2.09783 -0.00004 -0.00012 -0.00012 -0.00024 2.09758 A36 2.09774 -0.00001 -0.00019 0.00013 -0.00007 2.09767 A37 2.09929 -0.00007 -0.00011 -0.00009 -0.00021 2.09909 A38 2.09638 -0.00000 -0.00013 0.00009 -0.00004 2.09633 A39 2.08752 0.00008 0.00024 0.00001 0.00025 2.08777 A40 2.10560 -0.00003 -0.00006 -0.00001 -0.00007 2.10553 A41 2.08251 0.00004 -0.00037 0.00026 -0.00011 2.08240 A42 2.09508 -0.00001 0.00042 -0.00025 0.00018 2.09525 A43 2.10886 0.00003 0.00056 0.00009 0.00064 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0.00001 0.00054 -0.00017 0.00037 0.00202 D181 -0.00185 -0.00000 0.00072 -0.00059 0.00013 -0.00172 D182 -3.14054 -0.00000 0.00024 -0.00005 0.00018 -3.14036 D183 3.13716 -0.00000 0.00156 -0.00106 0.00050 3.13767 D184 -0.00153 -0.00000 0.00108 -0.00052 0.00056 -0.00097 D185 -0.00313 0.00000 -0.00052 0.00045 -0.00007 -0.00319 D186 -3.14145 -0.00001 0.00096 -0.00014 0.00082 -3.14063 D187 3.13557 0.00000 -0.00004 -0.00008 -0.00012 3.13545 D188 -0.00275 -0.00001 0.00145 -0.00067 0.00077 -0.00198 D189 0.00902 -0.00000 -0.00064 0.00044 -0.00020 0.00882 D190 3.13902 0.00000 0.00183 -0.00002 0.00182 3.14084 D191 -3.13583 0.00001 -0.00212 0.00103 -0.00109 -3.13691 D192 -0.00582 0.00001 0.00036 0.00057 0.00093 -0.00489 D193 3.09338 0.00002 0.00050 0.00224 0.00275 3.09613 D194 -0.04102 -0.00000 0.00398 0.00076 0.00475 -0.03627 D195 0.02149 -0.00003 0.00264 -0.00268 -0.00004 0.02145 D196 -3.11291 -0.00005 0.00612 -0.00416 0.00196 -3.11095 D197 -3.09733 -0.00003 -0.00094 -0.00178 -0.00271 -3.10004 D198 0.05517 -0.00004 -0.00146 -0.00200 -0.00346 0.05171 D199 -0.02248 0.00004 -0.00274 0.00295 0.00021 -0.02227 D200 3.13002 0.00002 -0.00326 0.00272 -0.00054 3.12949 D201 -0.00561 -0.00000 -0.00036 0.00053 0.00016 -0.00545 D202 3.14089 -0.00001 -0.00003 0.00007 0.00004 3.14093 D203 3.12891 0.00002 -0.00379 0.00198 -0.00180 3.12711 D204 -0.00777 0.00001 -0.00346 0.00153 -0.00193 -0.00970 D205 -0.00991 0.00002 -0.00193 0.00147 -0.00047 -0.01038 D206 3.14004 0.00000 -0.00040 -0.00007 -0.00047 3.13956 D207 3.12672 0.00003 -0.00226 0.00192 -0.00034 3.12638 D208 -0.00651 0.00001 -0.00074 0.00039 -0.00035 -0.00686 D209 0.00894 -0.00001 0.00184 -0.00120 0.00064 0.00958 D210 -3.13150 -0.00002 0.00165 -0.00139 0.00026 -3.13125 D211 -3.14101 0.00001 0.00031 0.00033 0.00064 -3.14036 D212 0.00173 0.00001 0.00012 0.00014 0.00026 0.00199 D213 0.00756 -0.00002 0.00054 -0.00106 -0.00052 0.00704 D214 3.13833 -0.00001 0.00107 -0.00084 0.00023 3.13855 D215 -3.13517 -0.00002 0.00074 -0.00088 -0.00014 -3.13530 D216 -0.00440 -0.00000 0.00126 -0.00066 0.00061 -0.00380 Item Value Threshold Converged? Maximum Force 0.000491 0.000450 NO RMS Force 0.000078 0.000300 YES Maximum Displacement 0.125909 0.001800 NO RMS Displacement 0.022003 0.001200 NO Predicted change in Energy=-2.297327D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C43H30O Framework group C1[X(C43H30O)] Deg. of freedom 216 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 -1.199286 0.092018 0.762181 2 6 0 -0.796015 -1.191136 -0.013174 3 6 0 0.554282 -1.312952 0.006220 4 6 0 1.149720 -0.109400 0.789751 5 6 0 0.759888 1.192180 0.032428 6 6 0 -0.587982 1.315935 0.028538 7 6 0 -1.328470 2.481835 -0.520339 8 6 0 -1.672261 2.540973 -1.880649 9 6 0 -2.359795 3.641416 -2.394847 10 6 0 -2.711866 4.701439 -1.557531 11 6 0 -2.369113 4.655800 -0.204930 12 6 0 -1.682987 3.555774 0.309815 13 1 0 -1.420015 3.522970 1.363378 14 1 0 -2.635351 5.479067 0.453238 15 1 0 -3.246783 5.559047 -1.957145 16 1 0 -2.615620 3.671671 -3.451125 17 1 0 -1.397298 1.718064 -2.535303 18 6 0 1.734356 2.161979 -0.524709 19 6 0 2.509274 2.971186 0.321423 20 6 0 3.412741 3.891846 -0.207352 21 6 0 3.562261 4.016790 -1.590103 22 6 0 2.801516 3.214417 -2.441204 23 6 0 1.894840 2.294512 -1.912762 24 1 0 1.306448 1.668945 -2.577925 25 1 0 2.910937 3.303854 -3.519211 26 1 0 4.267722 4.734573 -2.000765 27 1 0 4.001679 4.512457 0.463333 28 1 0 2.401371 2.874924 1.397848 29 6 0 -0.027014 -0.002095 1.816066 30 8 0 -0.050952 0.028737 3.015112 31 6 0 2.583407 -0.211953 1.267184 32 6 0 2.920440 -0.247765 2.628690 33 6 0 4.257189 -0.335658 3.028179 34 6 0 5.277609 -0.388402 2.080346 35 6 0 4.953700 -0.353677 0.722413 36 6 0 3.622298 -0.267002 0.322329 37 1 0 3.385623 -0.241585 -0.736635 38 1 0 5.738534 -0.394317 -0.028688 39 1 0 6.316424 -0.455230 2.394263 40 1 0 4.495546 -0.361337 4.088827 41 1 0 2.137426 -0.207670 3.375788 42 6 0 1.351711 -2.383718 -0.634905 43 6 0 1.246219 -2.604922 -2.018506 44 6 0 1.976488 -3.618962 -2.637880 45 6 0 2.823853 -4.433700 -1.885402 46 6 0 2.936340 -4.225913 -0.509276 47 6 0 2.211875 -3.208652 0.110829 48 1 0 2.308061 -3.053395 1.180695 49 1 0 3.592558 -4.856225 0.085752 50 1 0 3.392040 -5.225289 -2.367139 51 1 0 1.880451 -3.772752 -3.709919 52 1 0 0.582801 -1.976465 -2.605494 53 6 0 -1.773828 -2.125226 -0.611892 54 6 0 -1.741514 -3.495017 -0.302174 55 6 0 -2.656986 -4.377420 -0.873825 56 6 0 -3.621785 -3.908449 -1.767128 57 6 0 -3.665763 -2.549356 -2.083227 58 6 0 -2.754319 -1.665468 -1.507429 59 1 0 -2.795980 -0.610180 -1.760042 60 1 0 -4.414100 -2.174516 -2.777195 61 1 0 -4.336182 -4.596505 -2.211817 62 1 0 -2.616958 -5.433441 -0.618531 63 1 0 -0.992779 -3.863559 0.392247 64 6 0 -2.610781 0.111211 1.319499 65 6 0 -3.671384 0.797965 0.708863 66 6 0 -4.963833 0.739877 1.233105 67 6 0 -5.229880 -0.011151 2.376881 68 6 0 -4.190387 -0.714705 2.984609 69 6 0 -2.899437 -0.657421 2.460348 70 1 0 -2.107781 -1.210187 2.951467 71 1 0 -4.380483 -1.313688 3.871831 72 1 0 -6.236515 -0.054062 2.785263 73 1 0 -5.764394 1.283595 0.737376 74 1 0 -3.501688 1.379152 -0.188005 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0958104 0.0827402 0.0607987 Standard basis: 6-31G(d) (6D, 7F) There are 720 symmetry adapted cartesian basis functions of A symmetry. There are 720 symmetry adapted basis functions of A symmetry. 720 basis functions, 1352 primitive gaussians, 720 cartesian basis functions 148 alpha electrons 148 beta electrons nuclear repulsion energy 5090.5557368509 Hartrees. NAtoms= 74 NActive= 74 NUniq= 74 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T 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= 720 RedAO= T EigKep= 3.07D-04 NBF= 720 NBsUse= 720 1.00D-06 EigRej= -1.00D+00 NBFU= 720 Initial guess from the checkpoint file: "/scratch/webmo-5066/610412/Gau-6467.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999989 0.000195 -0.000919 0.004691 Ang= 0.55 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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= 2001 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1731.81457602 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=T 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 -0.000444527 -0.000637971 0.000901863 2 6 -0.000284272 0.000484567 -0.000626163 3 6 0.000520416 0.000188022 -0.000368746 4 6 0.000043838 -0.000285686 0.000487822 5 6 0.000269497 0.000115416 0.000320910 6 6 -0.000178240 0.000123069 -0.000188475 7 6 -0.000216769 -0.000667906 0.000158305 8 6 0.000134771 0.000496541 -0.000006690 9 6 -0.000088139 -0.000182465 -0.000088739 10 6 -0.000107099 -0.000201001 0.000100689 11 6 0.000124168 0.000362128 -0.000118650 12 6 0.000081321 -0.000014861 -0.000343091 13 1 -0.000094003 -0.000102776 0.000014903 14 1 0.000021321 -0.000101214 0.000231673 15 1 0.000074724 0.000068399 0.000123604 16 1 0.000069723 0.000224204 -0.000050918 17 1 -0.000075235 -0.000032829 -0.000059737 18 6 -0.000094889 -0.000140995 -0.000064085 19 6 0.000203290 -0.000006278 0.000080128 20 6 0.000091979 0.000196067 -0.000079511 21 6 0.000021907 -0.000107521 0.000018749 22 6 -0.000013991 -0.000171565 0.000017310 23 6 -0.000122510 0.000105121 -0.000118950 24 1 0.000118624 -0.000026076 -0.000072000 25 1 0.000030120 0.000216025 -0.000046301 26 1 -0.000112917 0.000088198 0.000062147 27 1 -0.000202574 -0.000068186 0.000110374 28 1 0.000014667 -0.000100930 -0.000007934 29 6 0.000222423 0.001255347 -0.000547378 30 8 -0.000346634 -0.000748089 0.000136907 31 6 0.000020137 -0.000244375 0.000073772 32 6 -0.000138304 0.000228472 0.000289379 33 6 -0.000237595 0.000193342 -0.000128972 34 6 0.000220551 -0.000171751 0.000106884 35 6 0.000180043 0.000034890 0.000081542 36 6 -0.000328223 0.000003507 -0.000153945 37 1 0.000084871 0.000049128 -0.000082723 38 1 -0.000155924 0.000129354 -0.000098872 39 1 -0.000186829 -0.000013312 -0.000028468 40 1 -0.000105096 -0.000171832 0.000075983 41 1 0.000170654 -0.000132492 -0.000119281 42 6 0.000361143 0.000263420 0.000219387 43 6 0.000071111 -0.000113814 -0.000012376 44 6 -0.000195039 -0.000199046 -0.000074209 45 6 0.000014379 0.000010658 0.000139463 46 6 0.000164022 0.000143992 -0.000027302 47 6 -0.000148208 -0.000219555 -0.000038735 48 1 0.000071081 0.000029592 0.000008462 49 1 -0.000189418 -0.000133425 -0.000125353 50 1 -0.000038360 0.000004121 -0.000135795 51 1 0.000101274 0.000189006 -0.000127657 52 1 0.000046232 0.000039529 0.000114562 53 6 -0.000114220 -0.000184756 -0.000080401 54 6 -0.000015724 -0.000088556 0.000230387 55 6 0.000211132 0.000145611 0.000113994 56 6 -0.000121400 -0.000053709 0.000068368 57 6 -0.000112454 -0.000096865 -0.000143414 58 6 -0.000003902 0.000283759 -0.000038305 59 1 -0.000074532 -0.000019237 -0.000043436 60 1 0.000219428 0.000122443 0.000068864 61 1 0.000123940 0.000008919 -0.000081414 62 1 0.000023184 -0.000110118 -0.000213402 63 1 -0.000154272 -0.000018887 0.000012815 64 6 -0.000070545 -0.000363451 -0.000007302 65 6 0.000330786 0.000051719 0.000181603 66 6 -0.000184356 0.000055564 -0.000109110 67 6 -0.000245574 -0.000166972 -0.000129975 68 6 0.000381797 0.000132350 0.000184010 69 6 -0.000054154 0.000163820 -0.000049569 70 1 0.000018677 -0.000006763 0.000013274 71 1 0.000041542 -0.000215071 -0.000020631 72 1 0.000152487 -0.000069824 0.000076107 73 1 0.000176442 0.000091947 0.000097236 74 1 0.000028229 0.000091909 -0.000063462 ------------------------------------------------------------------- Cartesian Forces: Max 0.001255347 RMS 0.000215583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000791677 RMS 0.000125647 Search for a local minimum. Step number 13 out of a maximum of 442 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -2.46D-05 DEPred=-2.30D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 2.7278D+00 3.2212D-01 Trust test= 1.07D+00 RLast= 1.07D-01 DXMaxT set to 1.62D+00 ITU= 1 1 1 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00123 0.00516 0.00600 0.01116 0.01350 Eigenvalues --- 0.01383 0.01520 0.01628 0.01859 0.01956 Eigenvalues --- 0.02006 0.02075 0.02277 0.02638 0.02747 Eigenvalues --- 0.02756 0.02759 0.02769 0.02780 0.02786 Eigenvalues --- 0.02793 0.02800 0.02802 0.02803 0.02810 Eigenvalues --- 0.02811 0.02816 0.02818 0.02819 0.02820 Eigenvalues --- 0.02822 0.02829 0.02832 0.02839 0.02840 Eigenvalues --- 0.02841 0.02842 0.02845 0.02847 0.02857 Eigenvalues --- 0.02862 0.02863 0.02863 0.02864 0.02864 Eigenvalues --- 0.02864 0.02866 0.02866 0.02866 0.02867 Eigenvalues --- 0.02867 0.02870 0.02871 0.02871 0.02873 Eigenvalues --- 0.02876 0.02876 0.02877 0.02879 0.02879 Eigenvalues --- 0.02880 0.02887 0.02889 0.02892 0.02923 Eigenvalues --- 0.02947 0.03352 0.04493 0.04742 0.06411 Eigenvalues --- 0.07166 0.10157 0.11064 0.15238 0.15739 Eigenvalues --- 0.15917 0.15973 0.15995 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16007 Eigenvalues --- 0.16020 0.16043 0.16061 0.16131 0.16223 Eigenvalues --- 0.20251 0.21524 0.21945 0.21996 0.21999 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.22003 Eigenvalues --- 0.22006 0.22019 0.22023 0.22065 0.23417 Eigenvalues --- 0.23476 0.23481 0.23491 0.23845 0.24060 Eigenvalues --- 0.24617 0.24913 0.24979 0.24991 0.25007 Eigenvalues --- 0.25225 0.25508 0.26011 0.26277 0.26947 Eigenvalues --- 0.27917 0.28496 0.29275 0.29913 0.30618 Eigenvalues --- 0.32714 0.33175 0.33184 0.33203 0.33219 Eigenvalues --- 0.33224 0.33231 0.33236 0.33236 0.33243 Eigenvalues --- 0.33259 0.33275 0.33287 0.33294 0.33298 Eigenvalues --- 0.33301 0.33311 0.33312 0.33319 0.33338 Eigenvalues --- 0.33345 0.33350 0.33373 0.33385 0.33406 Eigenvalues --- 0.33504 0.33705 0.33791 0.33911 0.34624 Eigenvalues --- 0.38139 0.41775 0.43357 0.45366 0.48777 Eigenvalues --- 0.50200 0.50254 0.50262 0.50304 0.50398 Eigenvalues --- 0.50412 0.50436 0.50486 0.50528 0.50545 Eigenvalues --- 0.51067 0.52131 0.53678 0.54154 0.54361 Eigenvalues --- 0.54886 0.55556 0.55659 0.55776 0.55824 Eigenvalues --- 0.55973 0.56089 0.56340 0.56397 0.56459 Eigenvalues --- 0.56474 0.56494 0.56517 0.56654 0.56682 Eigenvalues --- 0.56728 0.56730 0.56801 0.57003 0.57029 Eigenvalues --- 0.57053 0.57107 0.57191 0.57324 0.68092 Eigenvalues --- 1.05203 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 RFO step: Lambda=-5.44400006D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.69879 -0.03752 -0.56897 -0.03251 -0.31099 RFO-DIIS coefs: 0.25120 Iteration 1 RMS(Cart)= 0.02387059 RMS(Int)= 0.00018361 Iteration 2 RMS(Cart)= 0.00032025 RMS(Int)= 0.00000937 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000937 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93382 -0.00064 0.00386 -0.00195 0.00190 2.93572 R2 2.93358 -0.00008 -0.00093 -0.00023 -0.00117 2.93241 R3 2.98418 0.00000 0.00117 -0.00081 0.00035 2.98453 R4 2.86796 -0.00064 0.00174 -0.00192 -0.00019 2.86777 R5 2.56232 0.00037 0.00002 0.00034 0.00036 2.56268 R6 2.79469 -0.00004 0.00088 -0.00048 0.00040 2.79509 R7 2.93790 -0.00075 0.00408 -0.00200 0.00208 2.93999 R8 2.79876 0.00002 0.00080 -0.00043 0.00037 2.79912 R9 2.93949 -0.00006 0.00013 0.00011 0.00025 2.93975 R10 2.95761 0.00033 -0.00058 -0.00028 -0.00087 2.95674 R11 2.86212 -0.00047 0.00249 -0.00207 0.00042 2.86254 R12 2.55783 0.00014 -0.00110 0.00068 -0.00041 2.55742 R13 2.80324 -0.00001 0.00067 -0.00034 0.00033 2.80357 R14 2.80859 0.00015 0.00272 -0.00061 0.00211 2.81069 R15 2.65379 -0.00043 0.00074 -0.00053 0.00021 2.65401 R16 2.65113 0.00018 -0.00036 0.00008 -0.00028 2.65085 R17 2.63756 -0.00002 0.00007 -0.00020 -0.00013 2.63742 R18 2.05395 -0.00005 0.00056 -0.00026 0.00030 2.05425 R19 2.63798 -0.00018 0.00075 -0.00031 0.00044 2.63842 R20 2.05458 -0.00024 0.00077 -0.00062 0.00015 2.05474 R21 2.63825 0.00011 -0.00052 0.00013 -0.00039 2.63785 R22 2.05391 -0.00016 0.00067 -0.00048 0.00020 2.05411 R23 2.63601 -0.00026 0.00118 -0.00050 0.00068 2.63669 R24 2.05436 -0.00025 0.00081 -0.00065 0.00016 2.05453 R25 2.05296 -0.00013 0.00035 -0.00032 0.00003 2.05299 R26 2.65320 0.00003 0.00043 -0.00016 0.00026 2.65347 R27 2.65236 -0.00014 0.00036 -0.00020 0.00016 2.65253 R28 2.63444 -0.00017 0.00063 -0.00039 0.00024 2.63468 R29 2.05242 -0.00009 0.00012 -0.00019 -0.00006 2.05236 R30 2.63884 0.00000 0.00003 -0.00004 -0.00001 2.63883 R31 2.05435 -0.00024 0.00077 -0.00061 0.00015 2.05451 R32 2.63677 -0.00012 0.00028 -0.00021 0.00007 2.63684 R33 2.05410 -0.00015 0.00066 -0.00046 0.00020 2.05430 R34 2.63719 -0.00009 0.00041 -0.00028 0.00012 2.63732 R35 2.05457 -0.00022 0.00076 -0.00059 0.00017 2.05474 R36 2.05275 -0.00013 0.00040 -0.00038 0.00002 2.05278 R37 2.26707 -0.00079 0.00074 -0.00064 0.00010 2.26717 R38 2.65140 -0.00010 0.00079 -0.00057 0.00021 2.65161 R39 2.65577 -0.00032 0.00108 -0.00062 0.00045 2.65623 R40 2.64171 -0.00027 0.00058 -0.00041 0.00017 2.64188 R41 2.04656 -0.00013 0.00028 -0.00009 0.00019 2.04675 R42 2.63373 0.00011 -0.00018 0.00011 -0.00007 2.63366 R43 2.05490 -0.00021 0.00069 -0.00056 0.00014 2.05503 R44 2.63893 -0.00013 0.00031 -0.00012 0.00020 2.63913 R45 2.05463 -0.00019 0.00075 -0.00055 0.00020 2.05483 R46 2.63223 -0.00001 -0.00002 -0.00008 -0.00010 2.63212 R47 2.05431 -0.00022 0.00074 -0.00059 0.00015 2.05445 R48 2.05109 -0.00010 0.00062 -0.00041 0.00021 2.05129 R49 2.65533 0.00000 0.00059 -0.00020 0.00040 2.65572 R50 2.65674 -0.00026 0.00087 -0.00046 0.00041 2.65715 R51 2.63561 -0.00024 0.00045 -0.00041 0.00004 2.63564 R52 2.05245 -0.00011 0.00043 -0.00034 0.00009 2.05254 R53 2.63754 -0.00001 0.00012 -0.00005 0.00006 2.63760 R54 2.05463 -0.00025 0.00080 -0.00065 0.00016 2.05479 R55 2.63855 0.00001 -0.00022 0.00006 -0.00015 2.63840 R56 2.05409 -0.00014 0.00066 -0.00045 0.00021 2.05430 R57 2.63493 -0.00014 0.00066 -0.00037 0.00029 2.63522 R58 2.05448 -0.00026 0.00080 -0.00066 0.00014 2.05463 R59 2.05100 0.00004 -0.00026 0.00010 -0.00016 2.05084 R60 2.65458 0.00006 0.00048 -0.00011 0.00037 2.65495 R61 2.65554 -0.00015 0.00048 -0.00028 0.00020 2.65574 R62 2.63446 -0.00025 0.00055 -0.00044 0.00011 2.63457 R63 2.05159 -0.00012 0.00040 -0.00034 0.00006 2.05165 R64 2.63802 0.00001 0.00006 -0.00001 0.00004 2.63807 R65 2.05447 -0.00024 0.00078 -0.00063 0.00016 2.05463 R66 2.63817 -0.00003 -0.00003 -0.00003 -0.00006 2.63811 R67 2.05410 -0.00015 0.00067 -0.00046 0.00021 2.05431 R68 2.63448 -0.00014 0.00053 -0.00035 0.00018 2.63465 R69 2.05460 -0.00025 0.00081 -0.00066 0.00015 2.05474 R70 2.05205 0.00004 -0.00018 0.00010 -0.00008 2.05198 R71 2.65194 -0.00042 0.00041 -0.00063 -0.00022 2.65172 R72 2.65616 -0.00007 0.00116 -0.00054 0.00062 2.65678 R73 2.63793 -0.00000 0.00043 -0.00012 0.00031 2.63824 R74 2.04488 -0.00008 0.00025 -0.00027 -0.00002 2.04486 R75 2.63415 -0.00011 -0.00009 -0.00007 -0.00015 2.63400 R76 2.05475 -0.00022 0.00078 -0.00059 0.00019 2.05493 R77 2.63538 0.00018 0.00005 0.00015 0.00020 2.63558 R78 2.05445 -0.00018 0.00070 -0.00052 0.00018 2.05462 R79 2.63526 -0.00038 0.00020 -0.00047 -0.00027 2.63499 R80 2.05458 -0.00022 0.00067 -0.00056 0.00010 2.05468 R81 2.04708 0.00002 0.00043 -0.00000 0.00043 2.04751 A1 1.88948 0.00006 -0.00405 0.00210 -0.00197 1.88751 A2 1.66214 0.00010 -0.00050 -0.00023 -0.00072 1.66142 A3 2.02132 0.00000 -0.00060 0.00049 -0.00011 2.02120 A4 1.64091 0.00012 0.00134 0.00025 0.00158 1.64249 A5 2.12918 -0.00001 0.00522 -0.00075 0.00450 2.13368 A6 2.03319 -0.00025 -0.00251 -0.00198 -0.00450 2.02868 A7 1.90264 -0.00003 0.00026 -0.00032 -0.00007 1.90257 A8 2.15613 -0.00015 -0.00044 -0.00061 -0.00104 2.15509 A9 2.22369 0.00018 0.00005 0.00104 0.00110 2.22479 A10 1.89554 0.00001 -0.00017 -0.00010 -0.00025 1.89530 A11 2.20800 0.00033 -0.00239 0.00136 -0.00098 2.20703 A12 2.17931 -0.00034 0.00240 -0.00126 0.00119 2.18051 A13 1.88222 -0.00001 -0.00084 0.00004 -0.00083 1.88140 A14 1.66655 0.00008 -0.00086 0.00016 -0.00070 1.66585 A15 2.05895 -0.00019 0.00194 -0.00083 0.00110 2.06006 A16 1.64433 0.00001 -0.00008 0.00084 0.00077 1.64510 A17 2.03461 0.00015 -0.00196 0.00164 -0.00031 2.03429 A18 2.10556 -0.00001 0.00162 -0.00181 -0.00022 2.10534 A19 1.90442 0.00002 0.00076 -0.00060 0.00013 1.90455 A20 2.17155 0.00015 -0.00036 0.00088 0.00049 2.17204 A21 2.20595 -0.00017 0.00015 -0.00040 -0.00028 2.20567 A22 1.89514 -0.00011 0.00081 -0.00042 0.00042 1.89556 A23 2.21032 0.00007 0.00237 -0.00036 0.00208 2.21240 A24 2.17599 0.00004 -0.00359 0.00098 -0.00254 2.17346 A25 2.10917 -0.00004 0.00167 -0.00071 0.00095 2.11011 A26 2.10352 -0.00001 -0.00225 0.00084 -0.00142 2.10210 A27 2.07041 0.00005 0.00051 -0.00009 0.00041 2.07082 A28 2.10674 0.00001 -0.00041 0.00014 -0.00026 2.10648 A29 2.08245 0.00008 -0.00031 0.00027 -0.00004 2.08241 A30 2.09400 -0.00008 0.00072 -0.00041 0.00030 2.09430 A31 2.09666 0.00001 -0.00017 0.00005 -0.00012 2.09654 A32 2.08951 -0.00001 0.00092 -0.00031 0.00060 2.09011 A33 2.09701 0.00000 -0.00075 0.00027 -0.00048 2.09652 A34 2.08792 0.00001 0.00060 -0.00019 0.00041 2.08833 A35 2.09758 -0.00003 -0.00035 -0.00000 -0.00035 2.09724 A36 2.09767 0.00002 -0.00025 0.00019 -0.00006 2.09761 A37 2.09909 -0.00005 -0.00042 0.00010 -0.00032 2.09877 A38 2.09633 0.00001 -0.00026 0.00013 -0.00012 2.09621 A39 2.08777 0.00004 0.00067 -0.00023 0.00044 2.08821 A40 2.10553 -0.00003 -0.00012 -0.00001 -0.00013 2.10540 A41 2.08240 0.00004 -0.00015 0.00011 -0.00003 2.08237 A42 2.09525 -0.00001 0.00026 -0.00010 0.00015 2.09541 A43 2.10950 0.00007 0.00046 0.00026 0.00072 2.11022 A44 2.10397 -0.00005 -0.00085 -0.00003 -0.00088 2.10309 A45 2.06970 -0.00002 0.00037 -0.00022 0.00014 2.06984 A46 2.10567 0.00000 -0.00011 0.00006 -0.00005 2.10562 A47 2.08446 0.00004 0.00010 0.00011 0.00020 2.08466 A48 2.09306 -0.00004 0.00001 -0.00016 -0.00015 2.09290 A49 2.09910 -0.00001 -0.00033 0.00015 -0.00018 2.09892 A50 2.08759 -0.00000 0.00076 -0.00035 0.00041 2.08800 A51 2.09649 0.00001 -0.00044 0.00020 -0.00024 2.09626 A52 2.08768 0.00000 0.00046 -0.00019 0.00026 2.08794 A53 2.09749 0.00002 -0.00031 0.00020 -0.00011 2.09739 A54 2.09801 -0.00003 -0.00015 -0.00000 -0.00016 2.09786 A55 2.09706 -0.00001 -0.00002 -0.00001 -0.00003 2.09703 A56 2.09742 0.00001 -0.00052 0.00021 -0.00030 2.09712 A57 2.08870 -0.00000 0.00053 -0.00020 0.00033 2.08903 A58 2.10715 0.00003 -0.00037 0.00022 -0.00015 2.10700 A59 2.08203 0.00005 -0.00034 0.00021 -0.00013 2.08190 A60 2.09400 -0.00008 0.00070 -0.00043 0.00028 2.09427 A61 1.69571 -0.00019 0.00123 -0.00067 0.00059 1.69630 A62 2.27927 -0.00018 -0.00213 0.00035 -0.00178 2.27749 A63 2.30793 0.00037 0.00088 0.00032 0.00120 2.30913 A64 2.13531 -0.00010 0.00113 -0.00136 -0.00020 2.13511 A65 2.08343 -0.00006 -0.00012 0.00045 0.00037 2.08380 A66 2.06443 0.00016 -0.00114 0.00092 -0.00019 2.06424 A67 2.10437 -0.00006 0.00052 -0.00040 0.00011 2.10448 A68 2.08839 0.00009 -0.00012 0.00009 -0.00002 2.08837 A69 2.09042 -0.00003 -0.00041 0.00031 -0.00009 2.09033 A70 2.10383 0.00001 -0.00007 -0.00002 -0.00009 2.10374 A71 2.08269 -0.00002 0.00011 -0.00011 0.00000 2.08269 A72 2.09666 0.00001 -0.00004 0.00013 0.00009 2.09675 A73 2.08352 -0.00004 0.00014 0.00000 0.00015 2.08367 A74 2.10077 0.00000 0.00028 -0.00017 0.00011 2.10087 A75 2.09890 0.00004 -0.00042 0.00016 -0.00026 2.09864 A76 2.09735 -0.00000 -0.00017 0.00010 -0.00006 2.09729 A77 2.09841 0.00004 -0.00046 0.00025 -0.00021 2.09820 A78 2.08742 -0.00004 0.00062 -0.00035 0.00027 2.08769 A79 2.11287 -0.00006 0.00070 -0.00061 0.00009 2.11295 A80 2.08729 0.00006 -0.00051 0.00039 -0.00011 2.08718 A81 2.08302 0.00000 -0.00019 0.00021 0.00003 2.08305 A82 2.09399 -0.00017 -0.00035 -0.00015 -0.00050 2.09348 A83 2.12237 0.00011 0.00062 0.00003 0.00065 2.12302 A84 2.06675 0.00007 -0.00031 0.00014 -0.00017 2.06658 A85 2.10881 0.00001 0.00002 0.00003 0.00005 2.10886 A86 2.07937 0.00007 -0.00072 0.00042 -0.00029 2.07908 A87 2.09500 -0.00008 0.00070 -0.00046 0.00024 2.09524 A88 2.09772 -0.00004 -0.00010 0.00002 -0.00009 2.09763 A89 2.08801 0.00002 0.00076 -0.00032 0.00044 2.08846 A90 2.09745 0.00002 -0.00066 0.00030 -0.00036 2.09709 A91 2.08679 -0.00002 0.00057 -0.00025 0.00031 2.08710 A92 2.09847 -0.00001 -0.00033 0.00009 -0.00025 2.09822 A93 2.09793 0.00003 -0.00023 0.00017 -0.00007 2.09787 A94 2.10021 0.00001 -0.00040 0.00022 -0.00018 2.10003 A95 2.09643 0.00002 -0.00048 0.00025 -0.00024 2.09620 A96 2.08654 -0.00003 0.00088 -0.00047 0.00041 2.08695 A97 2.10607 -0.00003 0.00023 -0.00016 0.00007 2.10614 A98 2.08651 0.00007 -0.00018 0.00027 0.00009 2.08660 A99 2.09059 -0.00004 -0.00005 -0.00011 -0.00017 2.09043 A100 2.10765 0.00011 -0.00056 0.00059 0.00004 2.10768 A101 2.10910 -0.00011 0.00054 -0.00059 -0.00005 2.10905 A102 2.06643 0.00001 0.00000 0.00000 0.00001 2.06644 A103 2.10795 0.00000 -0.00003 -0.00001 -0.00004 2.10792 A104 2.08049 0.00009 -0.00068 0.00051 -0.00017 2.08032 A105 2.09474 -0.00009 0.00071 -0.00050 0.00020 2.09495 A106 2.09856 -0.00001 -0.00030 0.00013 -0.00017 2.09839 A107 2.08788 -0.00001 0.00098 -0.00044 0.00054 2.08843 A108 2.09674 0.00002 -0.00068 0.00031 -0.00037 2.09636 A109 2.08715 -0.00002 0.00063 -0.00026 0.00037 2.08752 A110 2.09829 0.00001 -0.00035 0.00014 -0.00021 2.09808 A111 2.09775 0.00001 -0.00028 0.00012 -0.00016 2.09759 A112 2.09800 0.00001 -0.00034 0.00015 -0.00019 2.09781 A113 2.09651 0.00003 -0.00066 0.00032 -0.00033 2.09618 A114 2.08867 -0.00003 0.00099 -0.00048 0.00052 2.08918 A115 2.10824 0.00000 0.00005 -0.00003 0.00002 2.10826 A116 2.08629 0.00007 -0.00036 0.00032 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2.09055 A135 2.07730 0.00005 -0.00087 0.00054 -0.00033 2.07697 D1 1.08824 0.00002 0.00327 -0.00168 0.00158 1.08982 D2 -2.09167 0.00009 0.00016 0.00119 0.00132 -2.09035 D3 -0.58704 -0.00015 0.00255 -0.00213 0.00040 -0.58665 D4 2.51622 -0.00007 -0.00056 0.00073 0.00014 2.51637 D5 -2.73055 0.00008 0.00609 0.00016 0.00625 -2.72431 D6 0.37271 0.00016 0.00298 0.00303 0.00599 0.37871 D7 -1.06940 0.00001 -0.00468 0.00205 -0.00263 -1.07203 D8 2.13327 -0.00005 -0.00020 -0.00165 -0.00184 2.13143 D9 0.62114 0.00017 -0.00518 0.00212 -0.00307 0.61807 D10 -2.45937 0.00010 -0.00070 -0.00158 -0.00229 -2.46166 D11 2.79984 -0.00006 -0.00464 -0.00062 -0.00526 2.79458 D12 -0.28067 -0.00013 -0.00016 -0.00432 -0.00447 -0.28514 D13 0.92985 -0.00001 -0.00036 0.00123 0.00088 0.93073 D14 -2.23515 0.00004 0.00039 0.00125 0.00163 -2.23352 D15 -0.96862 -0.00010 0.00364 -0.00089 0.00275 -0.96586 D16 2.14958 -0.00005 0.00439 -0.00088 0.00350 2.15307 D17 3.06422 -0.00005 -0.00244 0.00082 -0.00161 3.06261 D18 -0.10077 -0.00000 -0.00169 0.00084 -0.00087 -0.10163 D19 -1.76379 -0.00012 -0.03085 -0.00396 -0.03481 -1.79860 D20 1.31020 -0.00006 -0.03032 -0.00112 -0.03144 1.27876 D21 0.60011 -0.00001 -0.03193 -0.00056 -0.03248 0.56763 D22 -2.60908 0.00004 -0.03140 0.00228 -0.02911 -2.63819 D23 2.58642 -0.00007 -0.02799 -0.00260 -0.03061 2.55582 D24 -0.62276 -0.00002 -0.02746 0.00024 -0.02724 -0.65000 D25 -0.00732 0.00006 -0.00257 0.00191 -0.00066 -0.00798 D26 -3.12256 0.00007 -0.00127 0.00177 0.00050 -3.12206 D27 -3.10869 -0.00001 0.00074 -0.00105 -0.00033 -3.10903 D28 0.05925 0.00000 0.00204 -0.00119 0.00083 0.06008 D29 -2.19607 -0.00025 -0.01049 -0.00394 -0.01443 -2.21050 D30 0.94942 -0.00026 -0.00966 -0.00501 -0.01468 0.93473 D31 0.89990 -0.00017 -0.01422 -0.00056 -0.01477 0.88513 D32 -2.23779 -0.00018 -0.01339 -0.00164 -0.01503 -2.25282 D33 -1.07462 -0.00006 0.00234 -0.00189 0.00045 -1.07417 D34 0.60484 -0.00003 0.00185 -0.00094 0.00092 0.60577 D35 2.85809 -0.00008 0.00427 -0.00356 0.00073 2.85881 D36 2.04116 -0.00005 0.00098 -0.00171 -0.00073 2.04043 D37 -2.56256 -0.00002 0.00049 -0.00076 -0.00026 -2.56282 D38 -0.30932 -0.00008 0.00292 -0.00338 -0.00046 -0.30978 D39 1.00716 0.00005 -0.01490 0.00314 -0.01177 0.99539 D40 -2.12081 0.00001 -0.01126 0.00156 -0.00971 -2.13053 D41 -2.10399 0.00005 -0.01337 0.00296 -0.01040 -2.11439 D42 1.05121 0.00001 -0.00973 0.00138 -0.00834 1.04288 D43 1.09446 0.00005 -0.00289 0.00192 -0.00099 1.09348 D44 -2.09822 0.00005 0.00690 -0.00063 0.00627 -2.09196 D45 -0.60108 -0.00003 -0.00186 0.00146 -0.00041 -0.60148 D46 2.48942 -0.00003 0.00793 -0.00109 0.00684 2.49627 D47 -2.82571 -0.00010 -0.00282 0.00231 -0.00052 -2.82622 D48 0.26479 -0.00009 0.00697 -0.00024 0.00673 0.27152 D49 -0.93507 0.00003 -0.00092 -0.00030 -0.00122 -0.93629 D50 2.23052 -0.00001 -0.00159 -0.00032 -0.00192 2.22860 D51 0.95696 0.00003 -0.00190 -0.00014 -0.00203 0.95492 D52 -2.16064 -0.00001 -0.00257 -0.00016 -0.00274 -2.16338 D53 3.12818 0.00022 -0.00364 0.00168 -0.00195 3.12623 D54 0.01059 0.00018 -0.00431 0.00166 -0.00265 0.00793 D55 -1.99981 0.00013 -0.01360 0.00465 -0.00897 -2.00878 D56 1.14763 0.00004 -0.00757 0.00196 -0.00560 1.14203 D57 2.00033 0.00019 -0.01219 0.00366 -0.00853 1.99180 D58 -1.13542 0.00011 -0.00615 0.00098 -0.00516 -1.14059 D59 0.02698 0.00006 -0.01168 0.00252 -0.00917 0.01781 D60 -3.10877 -0.00002 -0.00565 -0.00016 -0.00580 -3.11457 D61 -0.01708 -0.00003 0.00434 -0.00224 0.00210 -0.01498 D62 3.06492 0.00003 0.00022 0.00131 0.00153 3.06645 D63 -3.10631 -0.00005 -0.00568 0.00033 -0.00536 -3.11167 D64 -0.02431 0.00002 -0.00980 0.00387 -0.00592 -0.03024 D65 -1.22581 0.00012 0.00820 0.00264 0.01084 -1.21497 D66 1.92219 0.00012 0.01171 0.00170 0.01342 1.93561 D67 1.85580 0.00013 0.01972 -0.00035 0.01937 1.87517 D68 -1.27938 0.00013 0.02323 -0.00129 0.02195 -1.25744 D69 -1.69972 0.00022 0.02134 0.00675 0.02809 -1.67163 D70 1.45663 0.00020 0.02804 0.00400 0.03204 1.48867 D71 1.51228 0.00015 0.02630 0.00255 0.02886 1.54114 D72 -1.61455 0.00013 0.03300 -0.00020 0.03281 -1.58174 D73 -3.13401 -0.00001 0.00462 -0.00183 0.00278 -3.13123 D74 0.00750 0.00001 0.00307 -0.00089 0.00218 0.00967 D75 -0.00691 0.00001 -0.00199 0.00087 -0.00111 -0.00802 D76 3.13460 0.00004 -0.00353 0.00181 -0.00172 3.13288 D77 3.13310 -0.00000 -0.00316 0.00114 -0.00202 3.13108 D78 -0.01139 0.00000 -0.00563 0.00224 -0.00339 -0.01478 D79 0.00595 -0.00003 0.00338 -0.00155 0.00183 0.00778 D80 -3.13854 -0.00002 0.00091 -0.00044 0.00047 -3.13807 D81 0.00243 0.00001 -0.00001 0.00013 0.00011 0.00255 D82 3.13880 0.00002 -0.00119 0.00061 -0.00058 3.13822 D83 -3.13907 -0.00002 0.00154 -0.00082 0.00072 -3.13835 D84 -0.00270 -0.00001 0.00036 -0.00034 0.00003 -0.00268 D85 0.00311 -0.00002 0.00066 -0.00047 0.00019 0.00331 D86 3.14100 -0.00002 0.00051 -0.00036 0.00015 3.14115 D87 -3.13323 -0.00003 0.00184 -0.00095 0.00089 -3.13235 D88 0.00465 -0.00002 0.00169 -0.00085 0.00084 0.00550 D89 -0.00407 0.00001 0.00073 -0.00021 0.00053 -0.00355 D90 3.13666 -0.00001 0.00061 -0.00034 0.00027 3.13693 D91 3.14123 0.00000 0.00088 -0.00031 0.00057 -3.14139 D92 -0.00123 -0.00001 0.00075 -0.00044 0.00031 -0.00092 D93 -0.00051 0.00002 -0.00279 0.00123 -0.00156 -0.00207 D94 -3.13919 0.00002 -0.00030 0.00012 -0.00018 -3.13937 D95 -3.14125 0.00003 -0.00266 0.00136 -0.00130 3.14064 D96 0.00326 0.00003 -0.00017 0.00025 0.00007 0.00334 D97 -3.12877 0.00000 0.00155 -0.00016 0.00140 -3.12738 D98 0.01396 -0.00002 0.00411 -0.00148 0.00263 0.01658 D99 0.00653 0.00001 -0.00189 0.00076 -0.00114 0.00540 D100 -3.13392 -0.00001 0.00066 -0.00057 0.00009 -3.13383 D101 3.13115 0.00001 -0.00180 0.00050 -0.00129 3.12986 D102 -0.01412 -0.00000 -0.00175 0.00029 -0.00146 -0.01558 D103 -0.00418 0.00000 0.00164 -0.00041 0.00123 -0.00295 D104 3.13374 -0.00001 0.00168 -0.00062 0.00106 3.13480 D105 -0.00459 -0.00001 0.00139 -0.00078 0.00061 -0.00399 D106 3.13776 -0.00003 0.00179 -0.00105 0.00074 3.13850 D107 3.13586 0.00001 -0.00118 0.00055 -0.00063 3.13523 D108 -0.00498 -0.00000 -0.00078 0.00028 -0.00049 -0.00547 D109 0.00017 0.00001 -0.00058 0.00044 -0.00014 0.00003 D110 -3.14074 0.00001 -0.00071 0.00043 -0.00029 -3.14103 D111 3.14100 0.00002 -0.00099 0.00071 -0.00028 3.14072 D112 0.00009 0.00002 -0.00112 0.00070 -0.00042 -0.00033 D113 0.00218 0.00000 0.00032 -0.00009 0.00023 0.00241 D114 -3.14115 0.00001 -0.00075 0.00041 -0.00034 -3.14148 D115 -3.14010 0.00000 0.00046 -0.00008 0.00038 -3.13972 D116 -0.00024 0.00001 -0.00062 0.00043 -0.00019 -0.00043 D117 -0.00014 -0.00001 -0.00087 0.00008 -0.00079 -0.00092 D118 -3.13803 0.00000 -0.00091 0.00029 -0.00062 -3.13864 D119 -3.14000 -0.00002 0.00020 -0.00042 -0.00022 -3.14022 D120 0.00529 -0.00001 0.00016 -0.00021 -0.00005 0.00524 D121 -3.13554 -0.00011 0.00696 -0.00306 0.00389 -3.13165 D122 0.00686 -0.00016 0.01021 -0.00445 0.00575 0.01262 D123 0.00027 -0.00003 0.00096 -0.00041 0.00056 0.00083 D124 -3.14051 -0.00008 0.00422 -0.00180 0.00242 -3.13809 D125 3.13497 0.00011 -0.00664 0.00306 -0.00356 3.13141 D126 -0.00649 0.00010 -0.00538 0.00255 -0.00282 -0.00932 D127 -0.00101 0.00003 -0.00082 0.00050 -0.00033 -0.00134 D128 3.14071 0.00002 0.00043 -0.00001 0.00041 3.14111 D129 0.00065 0.00001 -0.00041 0.00009 -0.00032 0.00033 D130 3.14085 0.00001 -0.00044 0.00013 -0.00031 3.14054 D131 3.14143 0.00006 -0.00368 0.00149 -0.00219 3.13925 D132 -0.00156 0.00006 -0.00370 0.00152 -0.00218 -0.00373 D133 -0.00084 0.00001 -0.00031 0.00015 -0.00016 -0.00100 D134 3.13998 0.00001 -0.00048 0.00022 -0.00026 3.13972 D135 -3.14102 0.00001 -0.00028 0.00011 -0.00017 -3.14119 D136 -0.00020 0.00001 -0.00045 0.00019 -0.00027 -0.00047 D137 0.00009 -0.00001 0.00045 -0.00006 0.00039 0.00049 D138 -3.14126 -0.00001 0.00038 -0.00007 0.00031 -3.14095 D139 -3.14072 -0.00001 0.00062 -0.00014 0.00048 -3.14024 D140 0.00111 -0.00000 0.00055 -0.00014 0.00041 0.00151 D141 0.00084 -0.00001 0.00013 -0.00027 -0.00014 0.00070 D142 -3.14088 -0.00000 -0.00112 0.00024 -0.00088 3.14143 D143 -3.14099 -0.00001 0.00020 -0.00026 -0.00006 -3.14105 D144 0.00048 -0.00001 -0.00105 0.00025 -0.00080 -0.00032 D145 -3.12777 -0.00001 0.00158 -0.00047 0.00111 -3.12666 D146 0.00992 -0.00002 0.00165 -0.00034 0.00131 0.01123 D147 0.00064 0.00003 -0.00194 0.00106 -0.00087 -0.00023 D148 3.13833 0.00001 -0.00187 0.00119 -0.00068 3.13765 D149 3.12229 0.00001 -0.00145 0.00035 -0.00110 3.12119 D150 -0.01435 0.00000 -0.00037 0.00040 0.00003 -0.01432 D151 -0.00590 -0.00003 0.00214 -0.00121 0.00093 -0.00497 D152 3.14065 -0.00003 0.00321 -0.00115 0.00206 -3.14047 D153 0.00281 -0.00000 0.00037 -0.00018 0.00018 0.00300 D154 -3.14107 0.00001 -0.00089 0.00047 -0.00042 -3.14149 D155 -3.13484 0.00001 0.00030 -0.00031 -0.00001 -3.13485 D156 0.00446 0.00002 -0.00095 0.00034 -0.00061 0.00385 D157 -0.00105 -0.00001 0.00104 -0.00057 0.00047 -0.00058 D158 3.13979 0.00000 0.00011 0.00002 0.00013 3.13992 D159 -3.14034 -0.00003 0.00230 -0.00123 0.00107 -3.13927 D160 0.00050 -0.00001 0.00137 -0.00064 0.00073 0.00123 D161 -0.00420 0.00001 -0.00083 0.00043 -0.00041 -0.00460 D162 3.13996 -0.00001 0.00041 -0.00026 0.00015 3.14011 D163 3.13815 -0.00000 0.00009 -0.00016 -0.00007 3.13808 D164 -0.00088 -0.00002 0.00134 -0.00085 0.00048 -0.00039 D165 0.00775 0.00001 -0.00078 0.00048 -0.00030 0.00744 D166 -3.13882 0.00001 -0.00186 0.00042 -0.00143 -3.14025 D167 -3.13640 0.00003 -0.00202 0.00116 -0.00086 -3.13725 D168 0.00023 0.00003 -0.00310 0.00111 -0.00199 -0.00176 D169 -3.13344 0.00002 -0.00044 0.00003 -0.00040 -3.13384 D170 0.00941 0.00003 -0.00164 0.00068 -0.00095 0.00846 D171 0.00435 0.00003 -0.00123 0.00108 -0.00016 0.00420 D172 -3.13598 0.00004 -0.00243 0.00173 -0.00070 -3.13669 D173 3.12849 -0.00002 0.00061 -0.00018 0.00043 3.12892 D174 -0.00355 -0.00001 -0.00214 0.00055 -0.00158 -0.00513 D175 -0.00930 -0.00003 0.00142 -0.00124 0.00018 -0.00912 D176 -3.14133 -0.00003 -0.00133 -0.00050 -0.00183 3.14002 D177 0.00109 -0.00000 0.00026 -0.00019 0.00008 0.00117 D178 -3.13831 0.00001 -0.00052 0.00039 -0.00013 -3.13844 D179 3.14142 -0.00001 0.00147 -0.00084 0.00063 -3.14114 D180 0.00202 0.00000 0.00068 -0.00026 0.00042 0.00244 D181 -0.00172 -0.00002 0.00055 -0.00057 -0.00002 -0.00174 D182 -3.14036 -0.00000 0.00026 -0.00010 0.00016 -3.14020 D183 3.13767 -0.00003 0.00134 -0.00115 0.00019 3.13785 D184 -0.00097 -0.00002 0.00105 -0.00068 0.00037 -0.00060 D185 -0.00319 0.00001 -0.00036 0.00041 0.00005 -0.00315 D186 -3.14063 -0.00000 0.00094 -0.00023 0.00071 -3.13992 D187 3.13545 -0.00000 -0.00008 -0.00006 -0.00014 3.13531 D188 -0.00198 -0.00002 0.00122 -0.00070 0.00052 -0.00146 D189 0.00882 0.00001 -0.00064 0.00051 -0.00013 0.00869 D190 3.14084 0.00001 0.00211 -0.00023 0.00189 -3.14045 D191 -3.13691 0.00003 -0.00193 0.00114 -0.00079 -3.13770 D192 -0.00489 0.00003 0.00082 0.00041 0.00123 -0.00366 D193 3.09613 0.00001 0.00184 0.00114 0.00299 3.09912 D194 -0.03627 -0.00003 0.00496 -0.00022 0.00475 -0.03152 D195 0.02145 -0.00002 0.00140 -0.00161 -0.00021 0.02124 D196 -3.11095 -0.00006 0.00452 -0.00297 0.00155 -3.10941 D197 -3.10004 -0.00002 -0.00193 -0.00101 -0.00293 -3.10297 D198 0.05171 -0.00003 -0.00306 -0.00105 -0.00410 0.04761 D199 -0.02227 0.00003 -0.00117 0.00162 0.00045 -0.02182 D200 3.12949 0.00002 -0.00231 0.00159 -0.00073 3.12876 D201 -0.00545 -0.00000 -0.00024 0.00036 0.00011 -0.00533 D202 3.14093 -0.00001 -0.00014 0.00010 -0.00005 3.14088 D203 3.12711 0.00003 -0.00331 0.00169 -0.00161 3.12550 D204 -0.00970 0.00003 -0.00321 0.00143 -0.00177 -0.01146 D205 -0.01038 0.00003 -0.00121 0.00095 -0.00026 -0.01064 D206 3.13956 0.00001 -0.00048 0.00013 -0.00035 3.13922 D207 3.12638 0.00003 -0.00131 0.00121 -0.00010 3.12629 D208 -0.00686 0.00001 -0.00057 0.00039 -0.00018 -0.00704 D209 0.00958 -0.00002 0.00144 -0.00094 0.00050 0.01008 D210 -3.13125 -0.00002 0.00108 -0.00082 0.00025 -3.13100 D211 -3.14036 -0.00000 0.00070 -0.00012 0.00059 -3.13978 D212 0.00199 0.00000 0.00034 0.00000 0.00034 0.00233 D213 0.00704 -0.00001 -0.00023 -0.00037 -0.00060 0.00644 D214 3.13855 -0.00000 0.00090 -0.00034 0.00056 3.13911 D215 -3.13530 -0.00001 0.00013 -0.00049 -0.00036 -3.13567 D216 -0.00380 -0.00001 0.00126 -0.00046 0.00081 -0.00299 Item Value Threshold Converged? Maximum Force 0.000792 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.137593 0.001800 NO RMS Displacement 0.023918 0.001200 NO Predicted change in Energy=-2.512169D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C43H30O Framework group C1[X(C43H30O)] Deg. of freedom 216 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 -1.199966 0.100099 0.762971 2 6 0 -0.804940 -1.184970 -0.015470 3 6 0 0.544588 -1.316764 0.005410 4 6 0 1.147940 -0.118001 0.792411 5 6 0 0.767251 1.187099 0.036219 6 6 0 -0.579615 1.319061 0.029980 7 6 0 -1.309283 2.491898 -0.521621 8 6 0 -1.679571 2.539430 -1.875532 9 6 0 -2.353324 3.647532 -2.391332 10 6 0 -2.664659 4.726760 -1.562062 11 6 0 -2.295051 4.692833 -0.216419 12 6 0 -1.621723 3.585195 0.299870 13 1 0 -1.337368 3.561203 1.348120 14 1 0 -2.529941 5.531060 0.434905 15 1 0 -3.189017 5.590292 -1.963193 16 1 0 -2.629972 3.669618 -3.442636 17 1 0 -1.435544 1.701604 -2.523759 18 6 0 1.748093 2.147930 -0.525721 19 6 0 2.543851 2.941544 0.316059 20 6 0 3.451872 3.854838 -0.218000 21 6 0 3.584441 3.988113 -1.601696 22 6 0 2.802555 3.201666 -2.448557 23 6 0 1.891274 2.289262 -1.914884 24 1 0 1.285832 1.676343 -2.576533 25 1 0 2.898878 3.298353 -3.527278 26 1 0 4.293265 4.700301 -2.016565 27 1 0 4.057771 4.463111 0.449000 28 1 0 2.449557 2.838258 1.393076 29 6 0 -0.028916 -0.005852 1.817367 30 8 0 -0.055586 0.020645 3.016512 31 6 0 2.580599 -0.229719 1.271565 32 6 0 2.916231 -0.259129 2.633685 33 6 0 4.252208 -0.351191 3.035127 34 6 0 5.273193 -0.414903 2.088633 35 6 0 4.950870 -0.387221 0.730051 36 6 0 3.620390 -0.296141 0.328075 37 1 0 3.384902 -0.275462 -0.731369 38 1 0 5.736485 -0.436753 -0.019811 39 1 0 6.311522 -0.484714 2.403863 40 1 0 4.489384 -0.371463 4.096230 41 1 0 2.132532 -0.212539 3.379836 42 6 0 1.333912 -2.392230 -0.638321 43 6 0 1.216617 -2.617216 -2.020574 44 6 0 1.937709 -3.636212 -2.642607 45 6 0 2.787357 -4.452376 -1.894194 46 6 0 2.911161 -4.241693 -0.519564 47 6 0 2.195797 -3.219466 0.103276 48 1 0 2.299719 -3.062844 1.172131 49 1 0 3.569525 -4.873322 0.071825 50 1 0 3.348467 -5.247769 -2.378207 51 1 0 1.832588 -3.793434 -3.713378 52 1 0 0.551295 -1.987435 -2.604064 53 6 0 -1.790163 -2.109758 -0.617002 54 6 0 -1.758478 -3.483423 -0.323936 55 6 0 -2.681247 -4.356747 -0.897933 56 6 0 -3.652659 -3.874570 -1.776963 57 6 0 -3.696222 -2.511768 -2.076575 58 6 0 -2.777403 -1.636971 -1.498394 59 1 0 -2.819723 -0.578412 -1.736622 60 1 0 -4.450399 -2.127257 -2.758954 61 1 0 -4.372858 -4.555610 -2.223364 62 1 0 -2.641975 -5.416046 -0.656099 63 1 0 -1.004090 -3.861946 0.358953 64 6 0 -2.609129 0.124715 1.325676 65 6 0 -3.663608 0.847128 0.746668 66 6 0 -4.952485 0.792292 1.280407 67 6 0 -5.221143 0.009462 2.401932 68 6 0 -4.188112 -0.729669 2.977860 69 6 0 -2.901006 -0.675321 2.444301 70 1 0 -2.114203 -1.256515 2.910264 71 1 0 -4.380438 -1.353858 3.847112 72 1 0 -6.225046 -0.030293 2.817545 73 1 0 -5.748472 1.364142 0.809362 74 1 0 -3.493220 1.452951 -0.133599 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0956774 0.0827503 0.0608405 Standard basis: 6-31G(d) (6D, 7F) There are 720 symmetry adapted cartesian basis functions of A symmetry. There are 720 symmetry adapted basis functions of A symmetry. 720 basis functions, 1352 primitive gaussians, 720 cartesian basis functions 148 alpha electrons 148 beta electrons nuclear repulsion energy 5090.3463675654 Hartrees. NAtoms= 74 NActive= 74 NUniq= 74 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T 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= 720 RedAO= T EigKep= 3.07D-04 NBF= 720 NBsUse= 720 1.00D-06 EigRej= -1.00D+00 NBFU= 720 Initial guess from the checkpoint file: "/scratch/webmo-5066/610412/Gau-6467.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999993 -0.000555 -0.000820 0.003631 Ang= -0.43 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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= 2001 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1731.81461132 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=T 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 -0.000431143 -0.000915415 0.001506610 2 6 -0.000512239 0.000757274 -0.000831064 3 6 0.000642060 0.000125899 -0.000395212 4 6 -0.000015029 -0.000285641 0.000738414 5 6 0.000615822 -0.000029425 0.000638110 6 6 -0.000525463 -0.000011868 -0.000900369 7 6 0.000121721 -0.000482890 0.000465369 8 6 0.000092733 0.000593262 0.000053230 9 6 -0.000073601 -0.000191545 -0.000194525 10 6 -0.000227019 -0.000358233 0.000136513 11 6 0.000238156 0.000513250 -0.000009506 12 6 -0.000118814 -0.000120889 -0.000526186 13 1 -0.000078167 -0.000131158 0.000030744 14 1 0.000047756 -0.000092508 0.000302260 15 1 0.000099029 0.000110981 0.000168072 16 1 0.000093030 0.000294081 -0.000018464 17 1 -0.000087806 -0.000025537 -0.000130581 18 6 -0.000260841 0.000009243 -0.000233724 19 6 0.000339232 -0.000076538 0.000180795 20 6 0.000018456 0.000237577 -0.000050444 21 6 0.000072776 -0.000186723 0.000007303 22 6 -0.000063613 -0.000163314 -0.000015002 23 6 -0.000010679 0.000088285 -0.000066847 24 1 0.000165339 -0.000032663 -0.000098590 25 1 0.000011472 0.000289091 -0.000034627 26 1 -0.000148011 0.000134067 0.000091345 27 1 -0.000273462 -0.000045286 0.000128559 28 1 -0.000009256 -0.000109209 -0.000033338 29 6 0.000206091 0.001399813 -0.000803510 30 8 -0.000408170 -0.000967036 0.000302297 31 6 0.000083936 -0.000314523 0.000070137 32 6 -0.000208910 0.000280477 0.000382959 33 6 -0.000292445 0.000207071 -0.000136464 34 6 0.000306793 -0.000238379 0.000146695 35 6 0.000248028 0.000116059 0.000094838 36 6 -0.000498066 -0.000048050 -0.000255866 37 1 0.000103339 0.000091581 -0.000125548 38 1 -0.000206314 0.000147780 -0.000134013 39 1 -0.000256653 -0.000007095 -0.000040196 40 1 -0.000130190 -0.000212056 0.000106665 41 1 0.000218593 -0.000221984 -0.000172348 42 6 0.000381516 0.000340004 0.000197951 43 6 0.000192621 -0.000165474 -0.000042283 44 6 -0.000241504 -0.000172004 -0.000112908 45 6 0.000032617 -0.000035271 0.000289363 46 6 0.000176584 0.000120490 -0.000130398 47 6 -0.000234478 -0.000262901 -0.000012705 48 1 0.000108457 0.000037497 -0.000024777 49 1 -0.000251608 -0.000126233 -0.000181764 50 1 -0.000053743 0.000021999 -0.000201025 51 1 0.000124009 0.000209657 -0.000209993 52 1 0.000101710 0.000046950 0.000164914 53 6 0.000041102 -0.000146987 -0.000115252 54 6 -0.000082727 -0.000103899 0.000264649 55 6 0.000293818 0.000123861 0.000077329 56 6 -0.000246585 -0.000075519 0.000150944 57 6 -0.000072194 -0.000056864 -0.000171363 58 6 -0.000042676 0.000375583 -0.000079890 59 1 -0.000091842 -0.000039799 -0.000067531 60 1 0.000301911 0.000133261 0.000050666 61 1 0.000180083 0.000010909 -0.000119640 62 1 0.000073354 -0.000110035 -0.000283716 63 1 -0.000237050 -0.000006109 0.000004129 64 6 -0.000196528 -0.000231507 -0.000006933 65 6 0.000391560 -0.000082342 0.000258483 66 6 -0.000216988 0.000087196 -0.000142303 67 6 -0.000314194 -0.000165338 -0.000173723 68 6 0.000434009 0.000095862 0.000182826 69 6 -0.000032165 0.000112290 -0.000062271 70 1 0.000024934 -0.000037090 0.000004681 71 1 0.000060236 -0.000261986 -0.000036493 72 1 0.000206058 -0.000084796 0.000118055 73 1 0.000223089 0.000109506 0.000141767 74 1 0.000078145 0.000211265 -0.000075284 ------------------------------------------------------------------- Cartesian Forces: Max 0.001506610 RMS 0.000291953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001063977 RMS 0.000174864 Search for a local minimum. Step number 14 out of a maximum of 442 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 8 9 10 11 12 13 14 DE= -3.53D-05 DEPred=-2.51D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 2.7278D+00 3.4305D-01 Trust test= 1.41D+00 RLast= 1.14D-01 DXMaxT set to 1.62D+00 ITU= 1 1 1 1 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00046 0.00444 0.00580 0.01099 0.01351 Eigenvalues --- 0.01376 0.01538 0.01628 0.01860 0.01965 Eigenvalues --- 0.02037 0.02069 0.02292 0.02590 0.02747 Eigenvalues --- 0.02759 0.02769 0.02769 0.02780 0.02786 Eigenvalues --- 0.02794 0.02800 0.02802 0.02803 0.02809 Eigenvalues --- 0.02810 0.02816 0.02817 0.02819 0.02820 Eigenvalues --- 0.02823 0.02829 0.02832 0.02839 0.02841 Eigenvalues --- 0.02842 0.02843 0.02845 0.02847 0.02857 Eigenvalues --- 0.02863 0.02863 0.02863 0.02864 0.02864 Eigenvalues --- 0.02865 0.02866 0.02866 0.02867 0.02867 Eigenvalues --- 0.02867 0.02870 0.02871 0.02871 0.02874 Eigenvalues --- 0.02876 0.02876 0.02877 0.02879 0.02879 Eigenvalues --- 0.02880 0.02887 0.02890 0.02892 0.02921 Eigenvalues --- 0.02952 0.03793 0.04504 0.04771 0.06412 Eigenvalues --- 0.07245 0.10239 0.11098 0.15237 0.15739 Eigenvalues --- 0.15948 0.15975 0.15995 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16010 Eigenvalues --- 0.16023 0.16044 0.16064 0.16166 0.16505 Eigenvalues --- 0.20285 0.21682 0.21978 0.21996 0.21999 Eigenvalues --- 0.22000 0.22000 0.22000 0.22001 0.22003 Eigenvalues --- 0.22006 0.22021 0.22050 0.22144 0.23425 Eigenvalues --- 0.23477 0.23482 0.23492 0.23850 0.24014 Eigenvalues --- 0.24671 0.24923 0.24980 0.25002 0.25008 Eigenvalues --- 0.25228 0.25576 0.26061 0.26292 0.26942 Eigenvalues --- 0.27974 0.28640 0.29246 0.29924 0.30773 Eigenvalues --- 0.32750 0.33174 0.33184 0.33203 0.33220 Eigenvalues --- 0.33225 0.33231 0.33236 0.33239 0.33243 Eigenvalues --- 0.33259 0.33276 0.33290 0.33294 0.33298 Eigenvalues --- 0.33304 0.33312 0.33317 0.33320 0.33342 Eigenvalues --- 0.33345 0.33356 0.33373 0.33388 0.33406 Eigenvalues --- 0.33580 0.33710 0.33807 0.33916 0.34653 Eigenvalues --- 0.38502 0.42203 0.43355 0.45673 0.49425 Eigenvalues --- 0.50205 0.50256 0.50267 0.50312 0.50401 Eigenvalues --- 0.50412 0.50446 0.50501 0.50527 0.50542 Eigenvalues --- 0.51227 0.53005 0.53869 0.54268 0.54420 Eigenvalues --- 0.54876 0.55555 0.55660 0.55768 0.55822 Eigenvalues --- 0.55968 0.56092 0.56374 0.56406 0.56459 Eigenvalues --- 0.56474 0.56494 0.56549 0.56654 0.56681 Eigenvalues --- 0.56730 0.56736 0.56803 0.57010 0.57029 Eigenvalues --- 0.57048 0.57123 0.57191 0.57533 0.84464 Eigenvalues --- 1.16082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 RFO step: Lambda=-1.50584204D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.50109 0.53793 0.05540 -0.97850 -0.30497 RFO-DIIS coefs: -0.10018 0.28924 Iteration 1 RMS(Cart)= 0.04577981 RMS(Int)= 0.00065247 Iteration 2 RMS(Cart)= 0.00115898 RMS(Int)= 0.00001816 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00001815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93572 -0.00104 0.00605 -0.00159 0.00446 2.94018 R2 2.93241 -0.00008 -0.00220 -0.00022 -0.00245 2.92996 R3 2.98453 -0.00010 0.00176 -0.00102 0.00073 2.98526 R4 2.86777 -0.00073 0.00136 -0.00179 -0.00043 2.86734 R5 2.56268 0.00048 0.00031 0.00034 0.00064 2.56331 R6 2.79509 -0.00026 0.00154 -0.00049 0.00105 2.79615 R7 2.93999 -0.00103 0.00664 -0.00208 0.00456 2.94455 R8 2.79912 -0.00015 0.00144 -0.00050 0.00094 2.80006 R9 2.93975 -0.00016 0.00063 -0.00003 0.00065 2.94040 R10 2.95674 0.00029 -0.00149 -0.00016 -0.00168 2.95507 R11 2.86254 -0.00066 0.00276 -0.00173 0.00103 2.86357 R12 2.55742 0.00037 -0.00162 0.00068 -0.00091 2.55651 R13 2.80357 -0.00017 0.00123 -0.00037 0.00086 2.80443 R14 2.81069 -0.00030 0.00521 -0.00060 0.00461 2.81530 R15 2.65401 -0.00052 0.00104 -0.00051 0.00052 2.65453 R16 2.65085 0.00017 -0.00052 0.00002 -0.00050 2.65035 R17 2.63742 -0.00006 0.00002 -0.00023 -0.00021 2.63721 R18 2.05425 -0.00012 0.00092 -0.00027 0.00065 2.05490 R19 2.63842 -0.00029 0.00126 -0.00029 0.00096 2.63938 R20 2.05474 -0.00030 0.00097 -0.00058 0.00039 2.05513 R21 2.63785 0.00020 -0.00094 0.00010 -0.00084 2.63702 R22 2.05411 -0.00022 0.00093 -0.00045 0.00048 2.05459 R23 2.63669 -0.00045 0.00198 -0.00047 0.00151 2.63819 R24 2.05453 -0.00031 0.00103 -0.00062 0.00041 2.05494 R25 2.05299 -0.00015 0.00040 -0.00030 0.00010 2.05309 R26 2.65347 -0.00004 0.00079 -0.00019 0.00060 2.65406 R27 2.65253 -0.00016 0.00057 -0.00020 0.00036 2.65289 R28 2.63468 -0.00029 0.00099 -0.00039 0.00061 2.63528 R29 2.05236 -0.00009 0.00003 -0.00016 -0.00012 2.05223 R30 2.63883 0.00000 0.00004 -0.00005 -0.00001 2.63882 R31 2.05451 -0.00030 0.00097 -0.00058 0.00039 2.05489 R32 2.63684 -0.00016 0.00041 -0.00021 0.00019 2.63703 R33 2.05430 -0.00022 0.00092 -0.00044 0.00048 2.05478 R34 2.63732 -0.00018 0.00064 -0.00029 0.00035 2.63766 R35 2.05474 -0.00029 0.00100 -0.00057 0.00043 2.05517 R36 2.05278 -0.00017 0.00049 -0.00039 0.00011 2.05288 R37 2.26717 -0.00106 0.00100 -0.00062 0.00037 2.26754 R38 2.65161 -0.00021 0.00106 -0.00051 0.00054 2.65215 R39 2.65623 -0.00049 0.00167 -0.00060 0.00106 2.65729 R40 2.64188 -0.00032 0.00075 -0.00035 0.00040 2.64228 R41 2.04675 -0.00019 0.00074 -0.00026 0.00048 2.04723 R42 2.63366 0.00013 -0.00020 0.00005 -0.00015 2.63351 R43 2.05503 -0.00027 0.00086 -0.00052 0.00034 2.05537 R44 2.63913 -0.00019 0.00061 -0.00015 0.00047 2.63960 R45 2.05483 -0.00026 0.00100 -0.00051 0.00049 2.05532 R46 2.63212 0.00001 -0.00013 -0.00008 -0.00021 2.63191 R47 2.05445 -0.00028 0.00092 -0.00055 0.00037 2.05482 R48 2.05129 -0.00016 0.00089 -0.00039 0.00050 2.05180 R49 2.65572 -0.00007 0.00112 -0.00022 0.00090 2.65662 R50 2.65715 -0.00041 0.00143 -0.00045 0.00098 2.65813 R51 2.63564 -0.00034 0.00058 -0.00042 0.00016 2.63581 R52 2.05254 -0.00017 0.00058 -0.00034 0.00024 2.05278 R53 2.63760 -0.00001 0.00021 -0.00006 0.00014 2.63775 R54 2.05479 -0.00031 0.00101 -0.00061 0.00040 2.05519 R55 2.63840 0.00004 -0.00040 0.00006 -0.00034 2.63806 R56 2.05430 -0.00021 0.00094 -0.00042 0.00051 2.05482 R57 2.63522 -0.00024 0.00107 -0.00038 0.00069 2.63591 R58 2.05463 -0.00032 0.00099 -0.00062 0.00037 2.05500 R59 2.05084 0.00008 -0.00044 0.00008 -0.00036 2.05048 R60 2.65495 0.00001 0.00096 -0.00015 0.00081 2.65576 R61 2.65574 -0.00021 0.00075 -0.00028 0.00046 2.65620 R62 2.63457 -0.00037 0.00078 -0.00044 0.00033 2.63491 R63 2.05165 -0.00018 0.00050 -0.00032 0.00018 2.05183 R64 2.63807 0.00003 0.00012 -0.00003 0.00009 2.63816 R65 2.05463 -0.00030 0.00100 -0.00060 0.00041 2.05503 R66 2.63811 -0.00003 -0.00008 -0.00004 -0.00012 2.63799 R67 2.05431 -0.00022 0.00095 -0.00043 0.00051 2.05482 R68 2.63465 -0.00024 0.00082 -0.00036 0.00045 2.63511 R69 2.05474 -0.00032 0.00100 -0.00062 0.00038 2.05513 R70 2.05198 0.00007 -0.00023 0.00005 -0.00017 2.05180 R71 2.65172 -0.00054 0.00030 -0.00060 -0.00029 2.65143 R72 2.65678 -0.00024 0.00194 -0.00059 0.00136 2.65813 R73 2.63824 0.00000 0.00072 -0.00012 0.00060 2.63884 R74 2.04486 -0.00019 0.00052 -0.00033 0.00019 2.04505 R75 2.63400 -0.00014 -0.00016 -0.00008 -0.00024 2.63375 R76 2.05493 -0.00028 0.00102 -0.00056 0.00046 2.05539 R77 2.63558 0.00018 0.00030 0.00011 0.00040 2.63598 R78 2.05462 -0.00025 0.00093 -0.00049 0.00044 2.05506 R79 2.63499 -0.00045 -0.00001 -0.00042 -0.00043 2.63456 R80 2.05468 -0.00027 0.00080 -0.00053 0.00028 2.05496 R81 2.04751 0.00000 0.00092 -0.00001 0.00091 2.04842 A1 1.88751 0.00018 -0.00679 0.00232 -0.00450 1.88301 A2 1.66142 0.00012 -0.00051 -0.00066 -0.00114 1.66028 A3 2.02120 -0.00006 -0.00097 0.00083 -0.00017 2.02104 A4 1.64249 0.00015 0.00297 0.00017 0.00312 1.64561 A5 2.13368 -0.00006 0.00938 -0.00069 0.00875 2.14243 A6 2.02868 -0.00027 -0.00602 -0.00233 -0.00838 2.02030 A7 1.90257 -0.00003 0.00020 -0.00028 -0.00011 1.90246 A8 2.15509 -0.00041 -0.00128 -0.00050 -0.00176 2.15333 A9 2.22479 0.00045 0.00090 0.00089 0.00182 2.22661 A10 1.89530 0.00000 -0.00061 -0.00002 -0.00059 1.89471 A11 2.20703 0.00064 -0.00374 0.00138 -0.00229 2.20473 A12 2.18051 -0.00064 0.00407 -0.00135 0.00279 2.18330 A13 1.88140 0.00005 -0.00145 -0.00020 -0.00169 1.87970 A14 1.66585 0.00006 -0.00115 -0.00008 -0.00123 1.66461 A15 2.06006 -0.00022 0.00349 -0.00104 0.00246 2.06251 A16 1.64510 0.00003 0.00041 0.00099 0.00141 1.64651 A17 2.03429 0.00008 -0.00161 0.00096 -0.00064 2.03366 A18 2.10534 0.00004 -0.00027 -0.00044 -0.00074 2.10461 A19 1.90455 0.00001 0.00083 -0.00051 0.00027 1.90482 A20 2.17204 0.00009 0.00018 0.00063 0.00071 2.17275 A21 2.20567 -0.00009 -0.00013 -0.00023 -0.00047 2.20520 A22 1.89556 -0.00021 0.00120 -0.00035 0.00089 1.89645 A23 2.21240 -0.00000 0.00418 -0.00033 0.00394 2.21634 A24 2.17346 0.00022 -0.00606 0.00090 -0.00506 2.16840 A25 2.11011 -0.00020 0.00307 -0.00072 0.00231 2.11243 A26 2.10210 0.00018 -0.00419 0.00086 -0.00336 2.09874 A27 2.07082 0.00002 0.00099 -0.00009 0.00087 2.07170 A28 2.10648 0.00005 -0.00076 0.00016 -0.00060 2.10588 A29 2.08241 0.00008 -0.00034 0.00025 -0.00010 2.08231 A30 2.09430 -0.00012 0.00111 -0.00040 0.00070 2.09499 A31 2.09654 0.00002 -0.00029 0.00004 -0.00025 2.09629 A32 2.09011 -0.00007 0.00163 -0.00030 0.00133 2.09144 A33 2.09652 0.00005 -0.00135 0.00025 -0.00109 2.09543 A34 2.08833 -0.00006 0.00113 -0.00020 0.00092 2.08925 A35 2.09724 0.00001 -0.00073 -0.00001 -0.00074 2.09650 A36 2.09761 0.00005 -0.00040 0.00022 -0.00018 2.09743 A37 2.09877 -0.00001 -0.00084 0.00011 -0.00072 2.09804 A38 2.09621 0.00003 -0.00044 0.00014 -0.00030 2.09591 A39 2.08821 -0.00002 0.00128 -0.00025 0.00102 2.08923 A40 2.10540 -0.00002 -0.00024 -0.00001 -0.00025 2.10515 A41 2.08237 0.00002 -0.00013 0.00012 -0.00001 2.08236 A42 2.09541 -0.00000 0.00036 -0.00010 0.00025 2.09566 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0.00234 -0.00076 0.00159 -3.13955 D180 0.00244 -0.00001 0.00117 -0.00023 0.00095 0.00339 D181 -0.00174 -0.00003 0.00066 -0.00051 0.00015 -0.00159 D182 -3.14020 -0.00000 0.00048 -0.00013 0.00035 -3.13985 D183 3.13785 -0.00006 0.00184 -0.00105 0.00080 3.13865 D184 -0.00060 -0.00003 0.00166 -0.00067 0.00100 0.00039 D185 -0.00315 0.00003 -0.00038 0.00032 -0.00006 -0.00321 D186 -3.13992 0.00000 0.00174 -0.00034 0.00140 -3.13852 D187 3.13531 -0.00000 -0.00020 -0.00007 -0.00026 3.13505 D188 -0.00146 -0.00003 0.00192 -0.00072 0.00120 -0.00026 D189 0.00869 0.00003 -0.00093 0.00049 -0.00044 0.00825 D190 -3.14045 0.00001 0.00406 -0.00038 0.00369 -3.13677 D191 -3.13770 0.00005 -0.00304 0.00114 -0.00190 -3.13961 D192 -0.00366 0.00003 0.00195 0.00027 0.00223 -0.00144 D193 3.09912 0.00001 0.00451 0.00120 0.00575 3.10487 D194 -0.03152 -0.00005 0.00965 -0.00007 0.00962 -0.02190 D195 0.02124 -0.00003 0.00154 -0.00175 -0.00021 0.02103 D196 -3.10941 -0.00009 0.00668 -0.00302 0.00366 -3.10574 D197 -3.10297 -0.00003 -0.00447 -0.00105 -0.00546 -3.10843 D198 0.04761 -0.00003 -0.00682 -0.00100 -0.00778 0.03983 D199 -0.02182 0.00003 -0.00100 0.00176 0.00076 -0.02106 D200 3.12876 0.00003 -0.00336 0.00181 -0.00156 3.12720 D201 -0.00533 0.00000 -0.00029 0.00046 0.00017 -0.00516 D202 3.14088 -0.00000 -0.00029 0.00012 -0.00017 3.14072 D203 3.12550 0.00006 -0.00534 0.00169 -0.00362 3.12189 D204 -0.01146 0.00006 -0.00533 0.00136 -0.00395 -0.01542 D205 -0.01064 0.00004 -0.00159 0.00090 -0.00070 -0.01134 D206 3.13922 0.00001 -0.00086 0.00004 -0.00082 3.13840 D207 3.12629 0.00004 -0.00160 0.00124 -0.00036 3.12593 D208 -0.00704 0.00002 -0.00086 0.00037 -0.00048 -0.00752 D209 0.01008 -0.00004 0.00215 -0.00090 0.00125 0.01133 D210 -3.13100 -0.00002 0.00147 -0.00084 0.00063 -3.13037 D211 -3.13978 -0.00001 0.00140 -0.00003 0.00137 -3.13841 D212 0.00233 -0.00000 0.00072 0.00002 0.00075 0.00308 D213 0.00644 -0.00000 -0.00084 -0.00047 -0.00130 0.00514 D214 3.13911 0.00000 0.00150 -0.00052 0.00100 3.14012 D215 -3.13567 -0.00001 -0.00017 -0.00052 -0.00068 -3.13635 D216 -0.00299 -0.00001 0.00218 -0.00057 0.00162 -0.00137 Item Value Threshold Converged? Maximum Force 0.001064 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.262603 0.001800 NO RMS Displacement 0.046014 0.001200 NO Predicted change in Energy=-3.401911D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C43H30O Framework group C1[X(C43H30O)] Deg. of freedom 216 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 -1.201130 0.118699 0.764407 2 6 0 -0.824459 -1.171401 -0.019500 3 6 0 0.522963 -1.325656 0.005154 4 6 0 1.143860 -0.136467 0.797785 5 6 0 0.783467 1.175148 0.042209 6 6 0 -0.560952 1.325532 0.031141 7 6 0 -1.266959 2.513860 -0.524658 8 6 0 -1.686665 2.545578 -1.864834 9 6 0 -2.329561 3.670753 -2.382746 10 6 0 -2.559667 4.782654 -1.569417 11 6 0 -2.139999 4.764730 -0.238690 12 6 0 -1.495332 3.640032 0.279458 13 1 0 -1.170985 3.627842 1.316290 14 1 0 -2.312672 5.628424 0.399052 15 1 0 -3.060433 5.659388 -1.972736 16 1 0 -2.644873 3.682516 -3.423492 17 1 0 -1.504130 1.682297 -2.500347 18 6 0 1.778479 2.115583 -0.530422 19 6 0 2.615390 2.877374 0.301314 20 6 0 3.533849 3.773891 -0.244040 21 6 0 3.634052 3.922595 -1.628881 22 6 0 2.810346 3.168766 -2.465870 23 6 0 1.888604 2.273352 -1.921024 24 1 0 1.249438 1.686229 -2.574390 25 1 0 2.881807 3.279216 -3.545431 26 1 0 4.350515 4.622138 -2.052709 27 1 0 4.173515 4.356847 0.414315 28 1 0 2.547104 2.760774 1.378869 29 6 0 -0.032980 -0.011342 1.819900 30 8 0 -0.065023 0.009340 3.019225 31 6 0 2.574076 -0.267815 1.280971 32 6 0 2.906851 -0.281317 2.644338 33 6 0 4.241083 -0.382047 3.050225 34 6 0 5.263024 -0.471245 2.106943 35 6 0 4.943993 -0.460957 0.747086 36 6 0 3.615598 -0.360727 0.340797 37 1 0 3.382612 -0.352070 -0.719639 38 1 0 5.731138 -0.531157 0.000201 39 1 0 6.300285 -0.547223 2.425136 40 1 0 4.475837 -0.388957 4.112223 41 1 0 2.121789 -0.219398 3.388307 42 6 0 1.293949 -2.412403 -0.642985 43 6 0 1.150329 -2.647131 -2.021613 44 6 0 1.850746 -3.677867 -2.648103 45 6 0 2.705242 -4.496521 -1.907832 46 6 0 2.854190 -4.278169 -0.537081 47 6 0 2.159278 -3.244237 0.090393 48 1 0 2.280333 -3.083499 1.156638 49 1 0 3.517185 -4.912257 0.046816 50 1 0 3.250384 -5.300935 -2.395780 51 1 0 1.725302 -3.843902 -3.715566 52 1 0 0.480815 -2.014959 -2.597920 53 6 0 -1.825329 -2.076593 -0.626353 54 6 0 -1.797787 -3.457091 -0.364584 55 6 0 -2.735666 -4.311624 -0.942787 56 6 0 -3.717764 -3.803221 -1.794829 57 6 0 -3.757468 -2.433988 -2.063803 58 6 0 -2.823358 -1.578018 -1.481382 59 1 0 -2.864334 -0.513769 -1.692525 60 1 0 -4.521460 -2.030545 -2.724306 61 1 0 -4.449982 -4.469730 -2.244258 62 1 0 -2.700299 -5.376794 -0.726522 63 1 0 -1.033784 -3.855227 0.296256 64 6 0 -2.605778 0.157050 1.336931 65 6 0 -3.644516 0.946077 0.820134 66 6 0 -4.926627 0.899173 1.371460 67 6 0 -5.204443 0.058923 2.448149 68 6 0 -4.188032 -0.746840 2.961384 69 6 0 -2.908100 -0.699757 2.410743 70 1 0 -2.133961 -1.334090 2.827080 71 1 0 -4.388021 -1.416651 3.794376 72 1 0 -6.203178 0.026794 2.877259 73 1 0 -5.710684 1.523579 0.949094 74 1 0 -3.469876 1.596410 -0.027041 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0953917 0.0827809 0.0609143 Standard basis: 6-31G(d) (6D, 7F) There are 720 symmetry adapted cartesian basis functions of A symmetry. There are 720 symmetry adapted basis functions of A symmetry. 720 basis functions, 1352 primitive gaussians, 720 cartesian basis functions 148 alpha electrons 148 beta electrons nuclear repulsion energy 5089.8233936129 Hartrees. NAtoms= 74 NActive= 74 NUniq= 74 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T 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= 720 RedAO= T EigKep= 3.08D-04 NBF= 720 NBsUse= 720 1.00D-06 EigRej= -1.00D+00 NBFU= 720 Initial guess from the checkpoint file: "/scratch/webmo-5066/610412/Gau-6467.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999966 -0.000766 -0.001526 0.008038 Ang= -0.94 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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= 2001 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1731.81461470 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=T 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 -0.000355904 -0.001529964 0.002822766 2 6 -0.001043815 0.001410101 -0.001299080 3 6 0.000950901 -0.000085617 -0.000462698 4 6 -0.000147760 -0.000254125 0.001351065 5 6 0.001476814 -0.000386181 0.001390243 6 6 -0.001355230 -0.000301617 -0.002642890 7 6 0.000807226 -0.000070217 0.001279377 8 6 -0.000026564 0.000835334 0.000161942 9 6 -0.000013640 -0.000212800 -0.000415535 10 6 -0.000514389 -0.000712269 0.000219025 11 6 0.000504499 0.000868499 0.000245219 12 6 -0.000607082 -0.000323062 -0.000989231 13 1 -0.000049122 -0.000216033 0.000070361 14 1 0.000106129 -0.000071500 0.000482930 15 1 0.000154410 0.000212381 0.000279112 16 1 0.000149085 0.000470750 0.000051784 17 1 -0.000104039 -0.000026062 -0.000319436 18 6 -0.000630981 0.000371683 -0.000650276 19 6 0.000660971 -0.000263199 0.000417804 20 6 -0.000155230 0.000332126 0.000020438 21 6 0.000189335 -0.000361520 -0.000020865 22 6 -0.000194126 -0.000137605 -0.000084575 23 6 0.000262045 0.000035677 0.000049235 24 1 0.000281998 -0.000046868 -0.000157834 25 1 -0.000027993 0.000471422 -0.000008713 26 1 -0.000235629 0.000244064 0.000162652 27 1 -0.000449518 0.000006768 0.000172512 28 1 -0.000065914 -0.000137491 -0.000098289 29 6 0.000144325 0.001724911 -0.001394611 30 8 -0.000570237 -0.001494894 0.000735719 31 6 0.000240191 -0.000470679 0.000060099 32 6 -0.000372187 0.000396346 0.000595769 33 6 -0.000422275 0.000230497 -0.000146836 34 6 0.000518464 -0.000387822 0.000235292 35 6 0.000398994 0.000307543 0.000118817 36 6 -0.000897409 -0.000174575 -0.000484439 37 1 0.000157044 0.000209219 -0.000231984 38 1 -0.000329844 0.000197768 -0.000218287 39 1 -0.000427951 0.000004491 -0.000068722 40 1 -0.000191548 -0.000312962 0.000183305 41 1 0.000339196 -0.000443745 -0.000281840 42 6 0.000445276 0.000536177 0.000149890 43 6 0.000481591 -0.000298821 -0.000090118 44 6 -0.000362327 -0.000110239 -0.000226959 45 6 0.000073507 -0.000132236 0.000645119 46 6 0.000204333 0.000062444 -0.000374617 47 6 -0.000433265 -0.000375677 0.000042846 48 1 0.000187778 0.000050678 -0.000091011 49 1 -0.000405739 -0.000113373 -0.000319892 50 1 -0.000089628 0.000062461 -0.000360203 51 1 0.000183483 0.000264091 -0.000410164 52 1 0.000249062 0.000061356 0.000293751 53 6 0.000368682 -0.000074325 -0.000178360 54 6 -0.000271459 -0.000115742 0.000326027 55 6 0.000497841 0.000079630 -0.000014806 56 6 -0.000538167 -0.000134780 0.000340640 57 6 0.000020669 0.000034894 -0.000234017 58 6 -0.000113276 0.000589112 -0.000134658 59 1 -0.000118984 -0.000078497 -0.000117584 60 1 0.000506045 0.000162861 0.000013349 61 1 0.000316140 0.000016778 -0.000213543 62 1 0.000190948 -0.000112378 -0.000459862 63 1 -0.000447117 0.000027482 -0.000014987 64 6 -0.000545288 0.000108646 0.000168037 65 6 0.000572707 -0.000403999 0.000399501 66 6 -0.000284297 0.000142473 -0.000235678 67 6 -0.000477993 -0.000151768 -0.000264639 68 6 0.000567754 0.000010361 0.000160098 69 6 -0.000017802 0.000014746 -0.000170928 70 1 0.000062181 -0.000128069 -0.000028703 71 1 0.000105362 -0.000377185 -0.000079983 72 1 0.000332607 -0.000132347 0.000221189 73 1 0.000337868 0.000154636 0.000252636 74 1 0.000248268 0.000451843 -0.000121692 ------------------------------------------------------------------- Cartesian Forces: Max 0.002822766 RMS 0.000527144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001910551 RMS 0.000325129 Search for a local minimum. Step number 15 out of a maximum of 442 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= -3.38D-06 DEPred=-3.40D-06 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 2.20D-01 DXNew= 2.7278D+00 6.6010D-01 Trust test= 9.94D-01 RLast= 2.20D-01 DXMaxT set to 1.62D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00062 0.00425 0.00607 0.01055 0.01350 Eigenvalues --- 0.01377 0.01527 0.01623 0.01854 0.01972 Eigenvalues --- 0.02061 0.02070 0.02294 0.02553 0.02744 Eigenvalues --- 0.02759 0.02767 0.02769 0.02780 0.02786 Eigenvalues --- 0.02794 0.02800 0.02801 0.02803 0.02808 Eigenvalues --- 0.02809 0.02816 0.02817 0.02819 0.02820 Eigenvalues --- 0.02822 0.02828 0.02831 0.02839 0.02841 Eigenvalues --- 0.02842 0.02843 0.02845 0.02847 0.02857 Eigenvalues --- 0.02862 0.02863 0.02864 0.02864 0.02864 Eigenvalues --- 0.02865 0.02866 0.02866 0.02866 0.02867 Eigenvalues --- 0.02867 0.02870 0.02871 0.02871 0.02874 Eigenvalues --- 0.02876 0.02876 0.02877 0.02879 0.02879 Eigenvalues --- 0.02879 0.02887 0.02889 0.02893 0.02911 Eigenvalues --- 0.02956 0.03292 0.04450 0.04737 0.06329 Eigenvalues --- 0.07248 0.10150 0.11162 0.15189 0.15748 Eigenvalues --- 0.15945 0.15982 0.15994 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16008 Eigenvalues --- 0.16022 0.16045 0.16063 0.16156 0.16325 Eigenvalues --- 0.20253 0.21679 0.21973 0.21996 0.21999 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.22004 Eigenvalues --- 0.22005 0.22021 0.22050 0.22080 0.23419 Eigenvalues --- 0.23475 0.23479 0.23491 0.23849 0.23997 Eigenvalues --- 0.24598 0.24934 0.24978 0.24984 0.25002 Eigenvalues --- 0.25173 0.25492 0.26020 0.26286 0.26943 Eigenvalues --- 0.27862 0.28624 0.29164 0.30004 0.30710 Eigenvalues --- 0.32771 0.33159 0.33185 0.33204 0.33221 Eigenvalues --- 0.33225 0.33231 0.33236 0.33239 0.33243 Eigenvalues --- 0.33259 0.33276 0.33290 0.33294 0.33298 Eigenvalues --- 0.33304 0.33311 0.33318 0.33320 0.33343 Eigenvalues --- 0.33345 0.33354 0.33373 0.33386 0.33406 Eigenvalues --- 0.33563 0.33700 0.33798 0.33914 0.34657 Eigenvalues --- 0.38224 0.41795 0.42661 0.45851 0.48867 Eigenvalues --- 0.50203 0.50259 0.50265 0.50309 0.50402 Eigenvalues --- 0.50413 0.50445 0.50499 0.50526 0.50542 Eigenvalues --- 0.51056 0.52491 0.53617 0.54248 0.54340 Eigenvalues --- 0.54871 0.55554 0.55632 0.55764 0.55806 Eigenvalues --- 0.55960 0.56072 0.56269 0.56394 0.56458 Eigenvalues --- 0.56470 0.56491 0.56499 0.56652 0.56680 Eigenvalues --- 0.56729 0.56732 0.56803 0.57009 0.57027 Eigenvalues --- 0.57045 0.57096 0.57190 0.57289 0.63366 Eigenvalues --- 1.03006 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.78944587D-04. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 5 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 0.81434 0.00000 1.98783 -1.14096 -2.00000 RFO-DIIS coefs: 1.33878 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03163917 RMS(Int)= 0.00031692 Iteration 2 RMS(Cart)= 0.00053959 RMS(Int)= 0.00001484 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00001484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94018 -0.00191 0.00264 -0.00435 -0.00171 2.93847 R2 2.92996 -0.00019 -0.00163 0.00118 -0.00046 2.92950 R3 2.98526 -0.00037 0.00026 0.00023 0.00048 2.98574 R4 2.86734 -0.00099 -0.00091 0.00020 -0.00071 2.86663 R5 2.56331 0.00076 0.00042 0.00041 0.00082 2.56414 R6 2.79615 -0.00074 0.00073 -0.00109 -0.00036 2.79579 R7 2.94455 -0.00168 0.00303 -0.00356 -0.00054 2.94401 R8 2.80006 -0.00054 0.00073 -0.00084 -0.00011 2.79996 R9 2.94040 -0.00031 -0.00029 -0.00001 -0.00027 2.94013 R10 2.95507 0.00019 -0.00078 0.00066 -0.00014 2.95493 R11 2.86357 -0.00109 0.00032 -0.00112 -0.00080 2.86277 R12 2.55651 0.00098 -0.00058 0.00088 0.00033 2.55684 R13 2.80443 -0.00054 0.00056 -0.00081 -0.00025 2.80418 R14 2.81530 -0.00135 0.00249 -0.00165 0.00083 2.81613 R15 2.65453 -0.00072 0.00041 -0.00098 -0.00057 2.65396 R16 2.65035 0.00016 -0.00015 0.00003 -0.00012 2.65023 R17 2.63721 -0.00018 -0.00004 -0.00009 -0.00014 2.63707 R18 2.05490 -0.00029 0.00035 -0.00032 0.00003 2.05493 R19 2.63938 -0.00055 0.00057 -0.00065 -0.00009 2.63930 R20 2.05513 -0.00045 0.00019 -0.00054 -0.00035 2.05477 R21 2.63702 0.00040 -0.00043 0.00047 0.00004 2.63706 R22 2.05459 -0.00038 0.00025 -0.00048 -0.00023 2.05436 R23 2.63819 -0.00091 0.00088 -0.00101 -0.00013 2.63806 R24 2.05494 -0.00047 0.00021 -0.00059 -0.00038 2.05456 R25 2.05309 -0.00022 0.00005 -0.00027 -0.00022 2.05287 R26 2.65406 -0.00021 0.00035 -0.00024 0.00012 2.65418 R27 2.65289 -0.00023 0.00026 -0.00035 -0.00008 2.65281 R28 2.63528 -0.00059 0.00043 -0.00069 -0.00026 2.63502 R29 2.05223 -0.00011 -0.00006 -0.00009 -0.00015 2.05209 R30 2.63882 -0.00001 0.00001 -0.00001 0.00000 2.63882 R31 2.05489 -0.00044 0.00019 -0.00054 -0.00035 2.05454 R32 2.63703 -0.00026 0.00015 -0.00030 -0.00015 2.63688 R33 2.05478 -0.00037 0.00025 -0.00047 -0.00021 2.05456 R34 2.63766 -0.00044 0.00024 -0.00041 -0.00017 2.63749 R35 2.05517 -0.00045 0.00023 -0.00057 -0.00034 2.05483 R36 2.05288 -0.00030 0.00005 -0.00034 -0.00029 2.05259 R37 2.26754 -0.00174 0.00033 -0.00116 -0.00083 2.26671 R38 2.65215 -0.00048 0.00034 -0.00052 -0.00017 2.65198 R39 2.65729 -0.00089 0.00062 -0.00101 -0.00038 2.65691 R40 2.64228 -0.00046 0.00025 -0.00052 -0.00027 2.64201 R41 2.04723 -0.00036 0.00032 -0.00050 -0.00018 2.04706 R42 2.63351 0.00014 -0.00000 0.00013 0.00012 2.63363 R43 2.05537 -0.00040 0.00016 -0.00046 -0.00030 2.05507 R44 2.63960 -0.00035 0.00034 -0.00050 -0.00016 2.63944 R45 2.05532 -0.00042 0.00025 -0.00054 -0.00029 2.05503 R46 2.63191 0.00004 -0.00013 0.00017 0.00004 2.63195 R47 2.05482 -0.00042 0.00017 -0.00049 -0.00032 2.05450 R48 2.05180 -0.00031 0.00043 -0.00063 -0.00020 2.05160 R49 2.65662 -0.00022 0.00054 -0.00044 0.00010 2.65672 R50 2.65813 -0.00077 0.00068 -0.00101 -0.00033 2.65780 R51 2.63581 -0.00059 0.00021 -0.00061 -0.00040 2.63541 R52 2.05278 -0.00033 0.00014 -0.00035 -0.00021 2.05258 R53 2.63775 -0.00001 0.00008 -0.00003 0.00005 2.63780 R54 2.05519 -0.00047 0.00020 -0.00057 -0.00037 2.05482 R55 2.63806 0.00010 -0.00013 0.00007 -0.00006 2.63800 R56 2.05482 -0.00038 0.00028 -0.00049 -0.00021 2.05461 R57 2.63591 -0.00051 0.00043 -0.00055 -0.00012 2.63579 R58 2.05500 -0.00047 0.00017 -0.00054 -0.00037 2.05462 R59 2.05048 0.00014 -0.00020 0.00016 -0.00004 2.05044 R60 2.65576 -0.00010 0.00048 -0.00024 0.00024 2.65600 R61 2.65620 -0.00040 0.00033 -0.00043 -0.00010 2.65610 R62 2.63491 -0.00067 0.00029 -0.00072 -0.00043 2.63448 R63 2.05183 -0.00032 0.00010 -0.00035 -0.00024 2.05159 R64 2.63816 0.00007 0.00006 0.00002 0.00008 2.63824 R65 2.05503 -0.00046 0.00020 -0.00056 -0.00035 2.05468 R66 2.63799 -0.00004 -0.00000 -0.00009 -0.00009 2.63790 R67 2.05482 -0.00038 0.00027 -0.00049 -0.00022 2.05461 R68 2.63511 -0.00047 0.00031 -0.00051 -0.00020 2.63491 R69 2.05513 -0.00048 0.00019 -0.00057 -0.00039 2.05474 R70 2.05180 0.00013 -0.00003 0.00001 -0.00002 2.05178 R71 2.65143 -0.00086 -0.00004 -0.00098 -0.00102 2.65041 R72 2.65813 -0.00068 0.00067 -0.00046 0.00022 2.65835 R73 2.63884 -0.00002 0.00025 0.00019 0.00044 2.63928 R74 2.04505 -0.00038 0.00041 -0.00121 -0.00080 2.04425 R75 2.63375 -0.00019 0.00004 -0.00049 -0.00045 2.63330 R76 2.05539 -0.00044 0.00022 -0.00052 -0.00030 2.05510 R77 2.63598 0.00019 0.00029 0.00008 0.00037 2.63635 R78 2.05506 -0.00041 0.00022 -0.00050 -0.00028 2.05479 R79 2.63456 -0.00064 -0.00014 -0.00076 -0.00090 2.63366 R80 2.05496 -0.00040 0.00012 -0.00045 -0.00033 2.05463 R81 2.04842 -0.00004 0.00064 -0.00030 0.00034 2.04876 A1 1.88301 0.00049 -0.00263 0.00309 0.00043 1.88344 A2 1.66028 0.00013 -0.00028 -0.00016 -0.00044 1.65983 A3 2.02104 -0.00014 0.00025 -0.00047 -0.00030 2.02074 A4 1.64561 0.00027 0.00230 -0.00170 0.00062 1.64623 A5 2.14243 -0.00032 0.00358 0.00158 0.00521 2.14764 A6 2.02030 -0.00029 -0.00403 -0.00331 -0.00734 2.01296 A7 1.90246 -0.00005 0.00016 -0.00033 -0.00018 1.90228 A8 2.15333 -0.00104 -0.00087 -0.00082 -0.00169 2.15164 A9 2.22661 0.00110 0.00060 0.00140 0.00201 2.22862 A10 1.89471 -0.00002 -0.00103 0.00122 0.00017 1.89488 A11 2.20473 0.00140 -0.00209 0.00261 0.00053 2.20527 A12 2.18330 -0.00137 0.00305 -0.00381 -0.00074 2.18256 A13 1.87970 0.00019 -0.00093 0.00021 -0.00072 1.87899 A14 1.66461 0.00001 -0.00121 0.00107 -0.00014 1.66447 A15 2.06251 -0.00029 0.00351 -0.00435 -0.00083 2.06168 A16 1.64651 0.00009 0.00192 -0.00153 0.00039 1.64690 A17 2.03366 -0.00006 -0.00333 0.00456 0.00123 2.03489 A18 2.10461 0.00017 -0.00000 0.00003 0.00003 2.10464 A19 1.90482 -0.00007 0.00060 -0.00061 -0.00002 1.90480 A20 2.17275 -0.00002 -0.00154 0.00292 0.00129 2.17404 A21 2.20520 0.00009 0.00131 -0.00238 -0.00116 2.20405 A22 1.89645 -0.00044 -0.00024 0.00023 -0.00000 1.89644 A23 2.21634 -0.00039 0.00169 0.00093 0.00261 2.21895 A24 2.16840 0.00085 -0.00154 -0.00068 -0.00222 2.16618 A25 2.11243 -0.00054 0.00136 -0.00165 -0.00032 2.11211 A26 2.09874 0.00061 -0.00178 0.00186 0.00005 2.09879 A27 2.07170 -0.00007 0.00040 -0.00011 0.00027 2.07197 A28 2.10588 0.00014 -0.00032 0.00029 -0.00003 2.10585 A29 2.08231 0.00009 -0.00006 0.00040 0.00033 2.08264 A30 2.09499 -0.00022 0.00038 -0.00069 -0.00031 2.09469 A31 2.09629 0.00004 -0.00011 0.00003 -0.00008 2.09621 A32 2.09144 -0.00020 0.00074 -0.00063 0.00010 2.09154 A33 2.09543 0.00016 -0.00063 0.00061 -0.00002 2.09541 A34 2.08925 -0.00020 0.00053 -0.00045 0.00008 2.08933 A35 2.09650 0.00008 -0.00038 0.00016 -0.00022 2.09628 A36 2.09743 0.00012 -0.00016 0.00030 0.00014 2.09757 A37 2.09804 0.00010 -0.00045 0.00034 -0.00010 2.09794 A38 2.09591 0.00007 -0.00019 0.00016 -0.00003 2.09588 A39 2.08923 -0.00017 0.00064 -0.00050 0.00014 2.08937 A40 2.10515 -0.00000 -0.00005 -0.00008 -0.00013 2.10502 A41 2.08236 -0.00001 0.00004 -0.00017 -0.00014 2.08222 A42 2.09566 0.00001 0.00001 0.00026 0.00026 2.09592 A43 2.11151 0.00011 0.00027 0.00073 0.00099 2.11250 A44 2.10137 0.00003 -0.00051 -0.00029 -0.00081 2.10057 A45 2.07022 -0.00014 0.00024 -0.00044 -0.00020 2.07002 A46 2.10548 0.00004 -0.00008 0.00016 0.00009 2.10557 A47 2.08507 0.00001 0.00021 0.00005 0.00026 2.08532 A48 2.09262 -0.00005 -0.00013 -0.00020 -0.00034 2.09229 A49 2.09850 0.00012 -0.00027 0.00030 0.00003 2.09853 A50 2.08899 -0.00022 0.00062 -0.00071 -0.00010 2.08890 A51 2.09569 0.00010 -0.00035 0.00041 0.00007 2.09576 A52 2.08857 -0.00018 0.00039 -0.00047 -0.00007 2.08850 A53 2.09711 0.00012 -0.00019 0.00033 0.00014 2.09725 A54 2.09750 0.00006 -0.00021 0.00014 -0.00007 2.09744 A55 2.09696 0.00001 -0.00005 0.00009 0.00004 2.09700 A56 2.09641 0.00013 -0.00043 0.00046 0.00003 2.09644 A57 2.08981 -0.00014 0.00048 -0.00055 -0.00007 2.08974 A58 2.10664 0.00014 -0.00023 0.00035 0.00012 2.10675 A59 2.08159 0.00007 -0.00014 0.00039 0.00025 2.08184 A60 2.09495 -0.00021 0.00037 -0.00074 -0.00037 2.09458 A61 1.69750 -0.00024 0.00013 -0.00024 -0.00012 1.69738 A62 2.27397 -0.00016 -0.00171 -0.00017 -0.00184 2.27213 A63 2.31146 0.00040 0.00143 0.00053 0.00200 2.31345 A64 2.13457 0.00004 0.00011 -0.00046 -0.00039 2.13418 A65 2.08473 -0.00043 -0.00009 0.00030 0.00016 2.08489 A66 2.06377 0.00039 -0.00007 0.00034 0.00026 2.06403 A67 2.10475 -0.00015 -0.00001 -0.00012 -0.00012 2.10463 A68 2.08833 0.00010 0.00005 0.00019 0.00022 2.08855 A69 2.09008 0.00006 -0.00005 -0.00004 -0.00010 2.08998 A70 2.10351 0.00005 -0.00013 0.00018 0.00006 2.10357 A71 2.08271 -0.00004 -0.00004 -0.00000 -0.00004 2.08267 A72 2.09696 -0.00001 0.00017 -0.00018 -0.00001 2.09695 A73 2.08404 -0.00016 0.00030 -0.00040 -0.00011 2.08393 A74 2.10111 0.00000 0.00011 -0.00013 -0.00003 2.10108 A75 2.09804 0.00016 -0.00041 0.00054 0.00014 2.09817 A76 2.09714 0.00002 -0.00016 0.00023 0.00007 2.09721 A77 2.09773 0.00012 -0.00018 0.00028 0.00010 2.09783 A78 2.08832 -0.00014 0.00034 -0.00051 -0.00017 2.08814 A79 2.11316 -0.00014 0.00006 -0.00023 -0.00016 2.11300 A80 2.08696 0.00007 -0.00012 0.00027 0.00014 2.08709 A81 2.08306 0.00007 0.00007 -0.00004 0.00002 2.08308 A82 2.09239 0.00018 -0.00062 -0.00021 -0.00084 2.09155 A83 2.12441 -0.00032 0.00087 0.00008 0.00093 2.12535 A84 2.06621 0.00014 -0.00028 0.00020 -0.00009 2.06613 A85 2.10895 0.00003 0.00011 0.00004 0.00015 2.10910 A86 2.07838 0.00019 -0.00039 0.00060 0.00021 2.07858 A87 2.09585 -0.00022 0.00028 -0.00064 -0.00036 2.09550 A88 2.09741 0.00001 -0.00016 0.00012 -0.00004 2.09738 A89 2.08950 -0.00018 0.00064 -0.00064 0.00000 2.08951 A90 2.09626 0.00017 -0.00048 0.00052 0.00004 2.09630 A91 2.08786 -0.00028 0.00047 -0.00061 -0.00014 2.08772 A92 2.09764 0.00015 -0.00035 0.00036 0.00000 2.09764 A93 2.09769 0.00014 -0.00012 0.00026 0.00014 2.09782 A94 2.09959 0.00014 -0.00029 0.00041 0.00013 2.09972 A95 2.09563 0.00013 -0.00035 0.00043 0.00008 2.09571 A96 2.08795 -0.00026 0.00063 -0.00084 -0.00021 2.08774 A97 2.10632 -0.00003 0.00015 -0.00017 -0.00002 2.10630 A98 2.08675 0.00005 0.00006 0.00031 0.00036 2.08711 A99 2.09009 -0.00002 -0.00022 -0.00013 -0.00035 2.08974 A100 2.10747 0.00068 -0.00022 0.00107 0.00085 2.10832 A101 2.10921 -0.00068 0.00017 -0.00080 -0.00063 2.10858 A102 2.06650 -0.00001 0.00005 -0.00027 -0.00022 2.06628 A103 2.10784 0.00002 -0.00004 0.00014 0.00010 2.10793 A104 2.07985 0.00023 -0.00027 0.00073 0.00047 2.08031 A105 2.09550 -0.00025 0.00031 -0.00087 -0.00056 2.09494 A106 2.09797 0.00012 -0.00028 0.00037 0.00009 2.09806 A107 2.08972 -0.00027 0.00078 -0.00091 -0.00013 2.08959 A108 2.09550 0.00015 -0.00050 0.00054 0.00004 2.09554 A109 2.08840 -0.00028 0.00056 -0.00074 -0.00018 2.08823 A110 2.09757 0.00014 -0.00032 0.00040 0.00008 2.09766 A111 2.09720 0.00013 -0.00024 0.00033 0.00009 2.09730 A112 2.09735 0.00012 -0.00029 0.00040 0.00011 2.09746 A113 2.09540 0.00016 -0.00046 0.00056 0.00010 2.09550 A114 2.09041 -0.00028 0.00074 -0.00095 -0.00021 2.09020 A115 2.10828 0.00002 0.00001 0.00009 0.00009 2.10837 A116 2.08606 0.00011 -0.00017 0.00075 0.00057 2.08664 A117 2.08884 -0.00013 0.00018 -0.00084 -0.00066 2.08817 A118 2.16589 -0.00028 0.00402 0.00145 0.00544 2.17133 A119 2.06192 -0.00027 -0.00384 -0.00132 -0.00519 2.05673 A120 2.05399 0.00056 0.00004 -0.00006 -0.00002 2.05397 A121 2.11229 -0.00019 -0.00045 0.00016 -0.00029 2.11200 A122 2.10228 -0.00006 0.00085 -0.00027 0.00057 2.10286 A123 2.06852 0.00025 -0.00041 0.00014 -0.00028 2.06824 A124 2.10398 -0.00013 0.00034 -0.00001 0.00032 2.10430 A125 2.08203 -0.00002 -0.00018 -0.00013 -0.00031 2.08172 A126 2.09717 0.00014 -0.00016 0.00015 -0.00001 2.09716 A127 2.07973 -0.00008 0.00024 -0.00038 -0.00014 2.07959 A128 2.10100 0.00013 -0.00034 0.00059 0.00025 2.10124 A129 2.10243 -0.00005 0.00011 -0.00021 -0.00011 2.10232 A130 2.09918 0.00004 -0.00058 0.00023 -0.00035 2.09882 A131 2.09861 0.00003 0.00028 -0.00017 0.00011 2.09872 A132 2.08540 -0.00007 0.00030 -0.00006 0.00024 2.08565 A133 2.11695 -0.00020 0.00042 0.00008 0.00051 2.11746 A134 2.08997 -0.00004 -0.00017 -0.00033 -0.00051 2.08947 A135 2.07624 0.00024 -0.00024 0.00025 0.00000 2.07624 D1 1.09386 0.00003 0.00529 -0.00695 -0.00165 1.09221 D2 -2.08738 0.00019 0.00261 -0.00067 0.00194 -2.08544 D3 -0.58496 -0.00037 0.00328 -0.00549 -0.00221 -0.58717 D4 2.51698 -0.00021 0.00060 0.00080 0.00138 2.51836 D5 -2.71190 -0.00005 0.00813 -0.00129 0.00685 -2.70505 D6 0.39004 0.00010 0.00545 0.00500 0.01045 0.40048 D7 -1.07756 0.00007 -0.00124 0.00042 -0.00082 -1.07838 D8 2.13012 -0.00027 0.00018 -0.00767 -0.00747 2.12265 D9 0.61187 0.00036 -0.00104 0.00003 -0.00103 0.61084 D10 -2.46363 0.00002 0.00038 -0.00805 -0.00768 -2.47131 D11 2.78470 0.00004 -0.00249 -0.00485 -0.00731 2.77739 D12 -0.29080 -0.00030 -0.00107 -0.01293 -0.01397 -0.30476 D13 0.93191 0.00016 0.00050 0.00079 0.00129 0.93320 D14 -2.23204 0.00034 -0.00326 0.00605 0.00278 -2.22926 D15 -0.96039 -0.00038 0.00292 -0.00210 0.00083 -0.95955 D16 2.15885 -0.00021 -0.00085 0.00315 0.00232 2.16117 D17 3.05943 -0.00003 -0.00111 -0.00121 -0.00228 3.05715 D18 -0.10452 0.00014 -0.00488 0.00405 -0.00079 -0.10531 D19 -1.86470 -0.00027 -0.02707 -0.01918 -0.04626 -1.91096 D20 1.21889 -0.00010 -0.02340 -0.01773 -0.04113 1.17777 D21 0.50499 -0.00001 -0.02668 -0.01216 -0.03879 0.46620 D22 -2.69460 0.00015 -0.02301 -0.01070 -0.03366 -2.72826 D23 2.49716 -0.00015 -0.02402 -0.01636 -0.04043 2.45673 D24 -0.70243 0.00001 -0.02035 -0.01491 -0.03530 -0.73773 D25 -0.01024 0.00022 -0.00501 0.00754 0.00253 -0.00771 D26 -3.12111 0.00017 -0.00327 0.00725 0.00396 -3.11716 D27 -3.11005 0.00012 -0.00215 0.00098 -0.00116 -3.11120 D28 0.06226 0.00006 -0.00040 0.00070 0.00027 0.06253 D29 -2.23807 -0.00020 -0.01037 -0.01319 -0.02356 -2.26162 D30 0.90715 -0.00037 -0.01024 -0.01471 -0.02495 0.88220 D31 0.85622 -0.00005 -0.01359 -0.00575 -0.01934 0.83688 D32 -2.28175 -0.00022 -0.01346 -0.00727 -0.02073 -2.30248 D33 -1.07264 -0.00024 0.00326 -0.00512 -0.00186 -1.07449 D34 0.60816 -0.00012 0.00476 -0.00635 -0.00159 0.60657 D35 2.86070 -0.00006 0.00578 -0.00792 -0.00212 2.85857 D36 2.03871 -0.00012 0.00148 -0.00470 -0.00323 2.03548 D37 -2.56368 -0.00001 0.00299 -0.00593 -0.00296 -2.56665 D38 -0.31114 0.00005 0.00401 -0.00750 -0.00350 -0.31464 D39 0.96905 0.00058 -0.01222 0.01058 -0.00165 0.96740 D40 -2.15220 0.00036 -0.00840 0.00638 -0.00202 -2.15422 D41 -2.13696 0.00047 -0.01015 0.01013 -0.00002 -2.13697 D42 1.02499 0.00026 -0.00633 0.00594 -0.00039 1.02460 D43 1.09157 0.00006 0.00157 -0.00216 -0.00060 1.09098 D44 -2.07940 -0.00000 0.00863 -0.00457 0.00405 -2.07535 D45 -0.60236 -0.00000 0.00231 -0.00281 -0.00049 -0.60285 D46 2.50986 -0.00007 0.00938 -0.00522 0.00416 2.51402 D47 -2.82687 -0.00024 0.00258 -0.00397 -0.00138 -2.82825 D48 0.28535 -0.00030 0.00965 -0.00638 0.00327 0.28861 D49 -0.93867 0.00001 -0.00308 0.00332 0.00023 -0.93844 D50 2.22603 -0.00016 0.00086 -0.00210 -0.00123 2.22480 D51 0.95087 0.00021 -0.00391 0.00346 -0.00046 0.95041 D52 -2.16762 0.00004 0.00002 -0.00196 -0.00192 -2.16954 D53 3.12209 0.00029 -0.00664 0.00806 0.00141 3.12350 D54 0.00361 0.00011 -0.00270 0.00264 -0.00005 0.00356 D55 -2.02811 0.00027 0.00171 0.00993 0.01164 -2.01648 D56 1.13003 0.00014 0.01201 -0.00256 0.00945 1.13947 D57 1.97313 0.00036 0.00303 0.00928 0.01231 1.98544 D58 -1.15192 0.00024 0.01332 -0.00320 0.01012 -1.14180 D59 -0.00171 0.00016 0.00318 0.00751 0.01069 0.00898 D60 -3.12676 0.00004 0.01347 -0.00497 0.00850 -3.11826 D61 -0.01071 -0.00014 -0.00095 0.00183 0.00090 -0.00981 D62 3.06703 0.00013 -0.00222 0.00971 0.00752 3.07455 D63 -3.12224 -0.00007 -0.00807 0.00418 -0.00390 -3.12614 D64 -0.04450 0.00020 -0.00935 0.01207 0.00272 -0.04178 D65 -1.19425 0.00016 0.00953 0.00667 0.01620 -1.17804 D66 1.96194 0.00001 0.01124 0.00573 0.01697 1.97891 D67 1.91289 0.00009 0.01778 0.00390 0.02168 1.93457 D68 -1.21411 -0.00007 0.01950 0.00295 0.02245 -1.19166 D69 -1.62232 0.00065 0.02208 0.02336 0.04544 -1.57688 D70 1.54695 0.00038 0.02658 0.01883 0.04541 1.59236 D71 1.59503 0.00031 0.02367 0.01404 0.03771 1.63274 D72 -1.51888 0.00005 0.02817 0.00952 0.03767 -1.48121 D73 -3.12472 -0.00018 0.00340 -0.00366 -0.00023 -3.12495 D74 0.01484 -0.00012 0.00253 -0.00226 0.00030 0.01514 D75 -0.01039 0.00009 -0.00102 0.00082 -0.00020 -0.01058 D76 3.12917 0.00015 -0.00188 0.00223 0.00034 3.12950 D77 3.12633 0.00011 -0.00244 0.00242 0.00001 3.12635 D78 -0.02252 0.00020 -0.00410 0.00355 -0.00052 -0.02305 D79 0.01178 -0.00015 0.00196 -0.00197 -0.00001 0.01177 D80 -3.13708 -0.00005 0.00029 -0.00084 -0.00055 -3.13763 D81 0.00275 -0.00000 -0.00001 0.00032 0.00031 0.00307 D82 3.13685 0.00005 -0.00087 0.00131 0.00044 3.13729 D83 -3.13679 -0.00007 0.00086 -0.00110 -0.00022 -3.13701 D84 -0.00269 -0.00001 0.00001 -0.00011 -0.00010 -0.00279 D85 0.00367 -0.00003 0.00012 -0.00034 -0.00022 0.00345 D86 3.14149 -0.00002 0.00024 -0.00058 -0.00034 3.14115 D87 -3.13041 -0.00008 0.00098 -0.00132 -0.00035 -3.13076 D88 0.00742 -0.00007 0.00109 -0.00156 -0.00047 0.00695 D89 -0.00228 -0.00003 0.00082 -0.00080 0.00001 -0.00227 D90 3.13764 -0.00003 0.00053 -0.00076 -0.00023 3.13741 D91 -3.14010 -0.00003 0.00070 -0.00056 0.00014 -3.13997 D92 -0.00019 -0.00003 0.00041 -0.00052 -0.00011 -0.00029 D93 -0.00556 0.00012 -0.00188 0.00198 0.00010 -0.00546 D94 -3.13983 0.00002 -0.00021 0.00084 0.00065 -3.13919 D95 3.13770 0.00011 -0.00159 0.00193 0.00034 3.13805 D96 0.00343 0.00002 0.00009 0.00080 0.00089 0.00432 D97 -3.12449 -0.00004 0.00078 0.00025 0.00103 -3.12346 D98 0.02240 -0.00017 0.00252 -0.00217 0.00036 0.02277 D99 0.00277 0.00012 -0.00090 0.00117 0.00027 0.00304 D100 -3.13353 -0.00001 0.00084 -0.00124 -0.00040 -3.13392 D101 3.12711 0.00006 -0.00095 0.00044 -0.00050 3.12661 D102 -0.01886 0.00007 -0.00109 0.00079 -0.00030 -0.01917 D103 -0.00023 -0.00009 0.00073 -0.00049 0.00024 0.00001 D104 3.13698 -0.00009 0.00058 -0.00014 0.00044 3.13742 D105 -0.00246 -0.00009 0.00088 -0.00151 -0.00063 -0.00309 D106 3.14033 -0.00010 0.00099 -0.00182 -0.00083 3.13950 D107 3.13381 0.00004 -0.00087 0.00091 0.00004 3.13386 D108 -0.00658 0.00003 -0.00076 0.00060 -0.00016 -0.00674 D109 -0.00043 0.00003 -0.00066 0.00113 0.00047 0.00004 D110 3.14139 0.00004 -0.00055 0.00097 0.00042 -3.14137 D111 3.13996 0.00005 -0.00077 0.00145 0.00068 3.14063 D112 -0.00140 0.00006 -0.00066 0.00128 0.00062 -0.00078 D113 0.00296 -0.00001 0.00048 -0.00045 0.00004 0.00299 D114 3.14092 0.00005 -0.00014 0.00040 0.00026 3.14118 D115 -3.13887 -0.00002 0.00037 -0.00028 0.00009 -3.13878 D116 -0.00091 0.00003 -0.00025 0.00057 0.00032 -0.00059 D117 -0.00263 0.00004 -0.00053 0.00013 -0.00039 -0.00303 D118 -3.13981 0.00003 -0.00038 -0.00022 -0.00060 -3.14040 D119 -3.14061 -0.00001 0.00010 -0.00072 -0.00062 -3.14122 D120 0.00540 -0.00002 0.00024 -0.00107 -0.00082 0.00458 D121 -3.12306 -0.00023 0.00800 -0.01078 -0.00279 -3.12585 D122 0.02531 -0.00035 0.01122 -0.01501 -0.00380 0.02151 D123 0.00218 -0.00011 -0.00219 0.00156 -0.00063 0.00155 D124 -3.13264 -0.00023 0.00103 -0.00267 -0.00163 -3.13427 D125 3.12349 0.00022 -0.00805 0.01082 0.00277 3.12626 D126 -0.01563 0.00020 -0.00602 0.00886 0.00284 -0.01279 D127 -0.00222 0.00010 0.00182 -0.00115 0.00067 -0.00155 D128 -3.14134 0.00008 0.00385 -0.00311 0.00074 -3.14061 D129 -0.00041 0.00005 0.00105 -0.00088 0.00017 -0.00024 D130 3.13981 0.00004 0.00063 -0.00049 0.00014 3.13995 D131 3.13440 0.00017 -0.00218 0.00336 0.00117 3.13557 D132 -0.00856 0.00016 -0.00260 0.00374 0.00115 -0.00742 D133 -0.00137 0.00003 0.00053 -0.00026 0.00027 -0.00110 D134 3.13914 0.00001 -0.00077 0.00094 0.00017 3.13931 D135 -3.14158 0.00004 0.00095 -0.00065 0.00030 -3.14128 D136 -0.00107 0.00002 -0.00035 0.00055 0.00020 -0.00088 D137 0.00133 -0.00004 -0.00091 0.00068 -0.00023 0.00110 D138 -3.14023 -0.00005 -0.00110 0.00098 -0.00012 -3.14035 D139 -3.13918 -0.00002 0.00039 -0.00052 -0.00013 -3.13931 D140 0.00244 -0.00003 0.00020 -0.00021 -0.00002 0.00242 D141 0.00048 -0.00003 -0.00028 0.00004 -0.00024 0.00024 D142 3.13961 -0.00000 -0.00231 0.00200 -0.00031 3.13930 D143 -3.14114 -0.00002 -0.00010 -0.00026 -0.00036 -3.14149 D144 -0.00201 0.00000 -0.00212 0.00169 -0.00043 -0.00243 D145 -3.12424 -0.00008 0.00179 -0.00181 -0.00003 -3.12427 D146 0.01388 -0.00005 0.00188 -0.00150 0.00037 0.01425 D147 -0.00232 0.00012 -0.00190 0.00224 0.00034 -0.00198 D148 3.13580 0.00015 -0.00181 0.00255 0.00074 3.13655 D149 3.11886 0.00007 -0.00189 0.00162 -0.00028 3.11858 D150 -0.01429 0.00006 -0.00053 0.00081 0.00027 -0.01402 D151 -0.00268 -0.00014 0.00187 -0.00250 -0.00064 -0.00332 D152 -3.13583 -0.00015 0.00322 -0.00331 -0.00009 -3.13592 D153 0.00338 -0.00002 0.00058 -0.00039 0.00019 0.00357 D154 3.14062 0.00005 -0.00050 0.00108 0.00057 3.14119 D155 -3.13470 -0.00005 0.00049 -0.00072 -0.00022 -3.13493 D156 0.00253 0.00002 -0.00058 0.00075 0.00017 0.00270 D157 0.00057 -0.00007 0.00081 -0.00123 -0.00042 0.00015 D158 3.14021 0.00000 -0.00003 0.00004 0.00001 3.14022 D159 -3.13665 -0.00013 0.00189 -0.00270 -0.00081 -3.13746 D160 0.00299 -0.00007 0.00106 -0.00144 -0.00038 0.00261 D161 -0.00555 0.00005 -0.00084 0.00096 0.00012 -0.00543 D162 3.14048 -0.00000 -0.00007 -0.00022 -0.00030 3.14018 D163 3.13800 -0.00002 -0.00000 -0.00031 -0.00031 3.13769 D164 0.00084 -0.00007 0.00076 -0.00149 -0.00073 0.00012 D165 0.00664 0.00006 -0.00052 0.00093 0.00041 0.00706 D166 3.13978 0.00007 -0.00188 0.00175 -0.00013 3.13964 D167 -3.13937 0.00011 -0.00128 0.00212 0.00083 -3.13853 D168 -0.00623 0.00012 -0.00264 0.00293 0.00028 -0.00595 D169 -3.13460 -0.00002 -0.00042 0.00056 0.00014 -3.13446 D170 0.00638 0.00004 -0.00125 0.00180 0.00055 0.00693 D171 0.00345 0.00014 -0.00053 0.00204 0.00150 0.00496 D172 -3.13875 0.00020 -0.00137 0.00328 0.00191 -3.13684 D173 3.12977 0.00001 0.00050 -0.00076 -0.00026 3.12950 D174 -0.00841 0.00006 -0.00168 0.00014 -0.00154 -0.00995 D175 -0.00828 -0.00015 0.00062 -0.00225 -0.00163 -0.00991 D176 3.13673 -0.00010 -0.00156 -0.00135 -0.00291 3.13382 D177 0.00143 -0.00003 0.00015 -0.00046 -0.00031 0.00112 D178 -3.13882 0.00002 -0.00031 0.00076 0.00045 -3.13837 D179 -3.13955 -0.00010 0.00099 -0.00171 -0.00072 -3.14027 D180 0.00339 -0.00004 0.00053 -0.00049 0.00004 0.00343 D181 -0.00159 -0.00006 0.00016 -0.00096 -0.00080 -0.00239 D182 -3.13985 -0.00000 0.00019 -0.00016 0.00003 -3.13982 D183 3.13865 -0.00012 0.00063 -0.00219 -0.00156 3.13709 D184 0.00039 -0.00006 0.00066 -0.00139 -0.00073 -0.00034 D185 -0.00321 0.00005 -0.00007 0.00075 0.00068 -0.00253 D186 -3.13852 0.00001 0.00074 -0.00025 0.00049 -3.13803 D187 3.13505 -0.00001 -0.00010 -0.00005 -0.00015 3.13490 D188 -0.00026 -0.00005 0.00071 -0.00105 -0.00034 -0.00061 D189 0.00825 0.00006 -0.00032 0.00088 0.00056 0.00881 D190 -3.13677 0.00001 0.00186 -0.00002 0.00184 -3.13493 D191 -3.13961 0.00010 -0.00113 0.00188 0.00075 -3.13886 D192 -0.00144 0.00005 0.00105 0.00098 0.00203 0.00059 D193 3.10487 0.00006 0.00298 0.00057 0.00363 3.10850 D194 -0.02190 -0.00008 0.00500 -0.00163 0.00344 -0.01846 D195 0.02103 -0.00008 -0.00050 -0.00084 -0.00134 0.01969 D196 -3.10574 -0.00022 0.00153 -0.00304 -0.00153 -3.10727 D197 -3.10843 -0.00005 -0.00282 -0.00091 -0.00365 -3.11207 D198 0.03983 -0.00005 -0.00378 -0.00148 -0.00519 0.03464 D199 -0.02106 0.00007 0.00084 0.00050 0.00134 -0.01973 D200 3.12720 0.00007 -0.00012 -0.00006 -0.00021 3.12699 D201 -0.00516 0.00001 0.00016 0.00016 0.00033 -0.00483 D202 3.14072 0.00000 -0.00001 0.00016 0.00015 3.14087 D203 3.12189 0.00015 -0.00183 0.00231 0.00052 3.12241 D204 -0.01542 0.00014 -0.00200 0.00232 0.00034 -0.01507 D205 -0.01134 0.00007 -0.00017 0.00088 0.00071 -0.01063 D206 3.13840 0.00003 -0.00050 0.00074 0.00023 3.13863 D207 3.12593 0.00009 0.00001 0.00087 0.00089 3.12682 D208 -0.00752 0.00004 -0.00033 0.00074 0.00042 -0.00710 D209 0.01133 -0.00008 0.00052 -0.00121 -0.00070 0.01062 D210 -3.13037 -0.00006 0.00002 -0.00038 -0.00035 -3.13072 D211 -3.13841 -0.00003 0.00085 -0.00107 -0.00023 -3.13864 D212 0.00308 -0.00001 0.00035 -0.00024 0.00012 0.00320 D213 0.00514 0.00001 -0.00087 0.00052 -0.00034 0.00480 D214 3.14012 0.00000 0.00008 0.00108 0.00119 3.14131 D215 -3.13635 -0.00002 -0.00039 -0.00030 -0.00069 -3.13704 D216 -0.00137 -0.00002 0.00057 0.00026 0.00084 -0.00053 Item Value Threshold Converged? Maximum Force 0.001911 0.000450 NO RMS Force 0.000325 0.000300 NO Maximum Displacement 0.166740 0.001800 NO RMS Displacement 0.031687 0.001200 NO Predicted change in Energy=-8.608212D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C43H30O Framework group C1[X(C43H30O)] Deg. of freedom 216 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 -1.202233 0.122766 0.765240 2 6 0 -0.831014 -1.165565 -0.022368 3 6 0 0.516263 -1.324946 0.001508 4 6 0 1.141575 -0.142842 0.800676 5 6 0 0.787970 1.173452 0.050342 6 6 0 -0.555976 1.329379 0.037484 7 6 0 -1.253804 2.520609 -0.523591 8 6 0 -1.710353 2.532904 -1.851669 9 6 0 -2.345339 3.659790 -2.375390 10 6 0 -2.530107 4.792842 -1.579966 11 6 0 -2.073372 4.794136 -0.261357 12 6 0 -1.436838 3.667532 0.262483 13 1 0 -1.084020 3.669777 1.289922 14 1 0 -2.210505 5.674257 0.362058 15 1 0 -3.024406 5.670903 -1.988020 16 1 0 -2.689954 3.656240 -3.406669 17 1 0 -1.563426 1.653033 -2.473544 18 6 0 1.786226 2.110554 -0.521767 19 6 0 2.643165 2.851380 0.308619 20 6 0 3.563485 3.745646 -0.236943 21 6 0 3.646286 3.912619 -1.620852 22 6 0 2.802800 3.179651 -2.456537 23 6 0 1.878757 2.286950 -1.911369 24 1 0 1.224023 1.716720 -2.564026 25 1 0 2.860709 3.304142 -3.535201 26 1 0 4.364449 4.610066 -2.044968 27 1 0 4.218031 4.312619 0.420440 28 1 0 2.588676 2.720770 1.385274 29 6 0 -0.035958 -0.017573 1.821865 30 8 0 -0.071943 -0.003683 3.020735 31 6 0 2.570014 -0.284616 1.284843 32 6 0 2.899033 -0.320571 2.648621 33 6 0 4.231604 -0.433676 3.056207 34 6 0 5.255666 -0.512911 2.114242 35 6 0 4.940180 -0.479738 0.754011 36 6 0 3.613302 -0.367097 0.345954 37 1 0 3.383169 -0.340374 -0.714695 38 1 0 5.728704 -0.541809 0.008106 39 1 0 6.291561 -0.598704 2.433868 40 1 0 4.463500 -0.458100 4.118412 41 1 0 2.112570 -0.265521 3.391512 42 6 0 1.284096 -2.409546 -0.653802 43 6 0 1.138196 -2.634550 -2.033867 44 6 0 1.834979 -3.662616 -2.668277 45 6 0 2.688118 -4.488721 -1.934699 46 6 0 2.839479 -4.279859 -0.562765 47 6 0 2.148382 -3.248271 0.072590 48 1 0 2.271524 -3.095406 1.139732 49 1 0 3.501039 -4.919718 0.016074 50 1 0 3.230480 -5.291098 -2.428814 51 1 0 1.708147 -3.820588 -3.736601 52 1 0 0.470040 -1.996688 -2.605251 53 6 0 -1.837082 -2.061024 -0.634578 54 6 0 -1.803803 -3.446672 -0.401589 55 6 0 -2.746978 -4.291057 -0.985511 56 6 0 -3.740784 -3.767476 -1.814546 57 6 0 -3.787105 -2.392985 -2.053734 58 6 0 -2.847668 -1.547143 -1.465364 59 1 0 -2.895521 -0.478678 -1.652345 60 1 0 -4.560187 -1.977544 -2.695624 61 1 0 -4.477167 -4.426147 -2.268426 62 1 0 -2.707072 -5.360100 -0.791199 63 1 0 -1.031491 -3.857085 0.241635 64 6 0 -2.603143 0.160406 1.345920 65 6 0 -3.634194 0.986616 0.875365 66 6 0 -4.911141 0.935345 1.438744 67 6 0 -5.190859 0.054136 2.481347 68 6 0 -4.181462 -0.787796 2.948853 69 6 0 -2.907402 -0.736193 2.386328 70 1 0 -2.138684 -1.399787 2.765946 71 1 0 -4.382885 -1.489361 3.754692 72 1 0 -6.185292 0.018532 2.919703 73 1 0 -5.689484 1.589237 1.052367 74 1 0 -3.458743 1.670268 0.055572 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0953748 0.0827604 0.0610077 Standard basis: 6-31G(d) (6D, 7F) There are 720 symmetry adapted cartesian basis functions of A symmetry. There are 720 symmetry adapted basis functions of A symmetry. 720 basis functions, 1352 primitive gaussians, 720 cartesian basis functions 148 alpha electrons 148 beta electrons nuclear repulsion energy 5090.8875025656 Hartrees. NAtoms= 74 NActive= 74 NUniq= 74 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T 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= 720 RedAO= T EigKep= 3.07D-04 NBF= 720 NBsUse= 720 1.00D-06 EigRej= -1.00D+00 NBFU= 720 Initial guess from the checkpoint file: "/scratch/webmo-5066/610412/Gau-6467.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002384 -0.000801 0.002301 Ang= -0.39 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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= 2001 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1731.81476982 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=T 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 -0.000125234 -0.001432457 0.002598921 2 6 -0.000986921 0.001165432 -0.001068224 3 6 0.000652980 0.000052537 -0.000300629 4 6 -0.000138404 -0.000252166 0.001074883 5 6 0.001450941 -0.000306972 0.001243767 6 6 -0.001392549 -0.000472162 -0.002646362 7 6 0.000759993 0.000419855 0.001470396 8 6 -0.000282664 0.000674510 0.000198438 9 6 0.000050141 -0.000153482 -0.000389173 10 6 -0.000483614 -0.000645489 0.000186550 11 6 0.000464627 0.000727331 0.000289656 12 6 -0.000562044 -0.000367986 -0.000958255 13 1 0.000007869 -0.000181655 0.000061646 14 1 0.000089526 -0.000019035 0.000354961 15 1 0.000118875 0.000186143 0.000201932 16 1 0.000112302 0.000357719 0.000082419 17 1 -0.000041253 -0.000052374 -0.000288268 18 6 -0.000667504 0.000427361 -0.000649606 19 6 0.000599924 -0.000208844 0.000362652 20 6 -0.000191752 0.000235317 0.000043869 21 6 0.000194175 -0.000327850 -0.000038574 22 6 -0.000179041 -0.000066759 -0.000089813 23 6 0.000296526 -0.000057543 0.000087957 24 1 0.000206572 -0.000028421 -0.000126135 25 1 -0.000046358 0.000354490 0.000018042 26 1 -0.000174866 0.000199469 0.000128244 27 1 -0.000338044 0.000041532 0.000116480 28 1 -0.000076335 -0.000099744 -0.000101397 29 6 0.000135474 0.001253464 -0.001303754 30 8 -0.000414320 -0.001118485 0.000657636 31 6 0.000233911 -0.000418976 0.000040662 32 6 -0.000334976 0.000385077 0.000590507 33 6 -0.000332987 0.000182535 -0.000119391 34 6 0.000414629 -0.000356022 0.000184931 35 6 0.000350669 0.000315733 0.000122298 36 6 -0.000781787 -0.000124184 -0.000361283 37 1 0.000107377 0.000184304 -0.000155334 38 1 -0.000252731 0.000124594 -0.000167786 39 1 -0.000330522 0.000016563 -0.000048277 40 1 -0.000138089 -0.000224465 0.000146255 41 1 0.000268004 -0.000376733 -0.000285760 42 6 0.000363255 0.000375494 0.000050416 43 6 0.000516934 -0.000315961 -0.000122347 44 6 -0.000265951 -0.000031006 -0.000176438 45 6 0.000079980 -0.000124205 0.000575605 46 6 0.000146219 -0.000017689 -0.000317431 47 6 -0.000415855 -0.000253168 0.000025466 48 1 0.000172199 0.000047335 -0.000121744 49 1 -0.000303774 -0.000045843 -0.000251983 50 1 -0.000072446 0.000063785 -0.000286641 51 1 0.000127366 0.000165170 -0.000337509 52 1 0.000204541 0.000040856 0.000224039 53 6 0.000551669 -0.000005074 -0.000171037 54 6 -0.000238785 -0.000123850 0.000305442 55 6 0.000395764 0.000027318 -0.000067976 56 6 -0.000510046 -0.000117567 0.000301006 57 6 0.000064025 0.000071423 -0.000138815 58 6 -0.000162839 0.000451916 -0.000141743 59 1 -0.000081750 -0.000026993 -0.000090594 60 1 0.000386627 0.000099538 -0.000028026 61 1 0.000253469 0.000010400 -0.000167089 62 1 0.000179059 -0.000052515 -0.000341919 63 1 -0.000386738 0.000047011 -0.000019567 64 6 -0.000660427 0.000171893 0.000307453 65 6 0.000576020 -0.000350741 0.000217177 66 6 -0.000221529 0.000146794 -0.000210291 67 6 -0.000389022 -0.000117527 -0.000228001 68 6 0.000450198 -0.000013035 0.000134615 69 6 -0.000024577 0.000010189 -0.000216821 70 1 0.000108983 -0.000112930 -0.000001834 71 1 0.000091091 -0.000261850 -0.000078582 72 1 0.000251290 -0.000100629 0.000186140 73 1 0.000255547 0.000094085 0.000198510 74 1 0.000316985 0.000235215 -0.000174563 ------------------------------------------------------------------- Cartesian Forces: Max 0.002646362 RMS 0.000477581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001506024 RMS 0.000298449 Search for a local minimum. Step number 16 out of a maximum of 442 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 DE= -1.55D-04 DEPred=-8.61D-05 R= 1.80D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 2.7278D+00 4.4107D-01 Trust test= 1.80D+00 RLast= 1.47D-01 DXMaxT set to 1.62D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- -0.09466 0.00001 0.00600 0.00641 0.00967 Eigenvalues --- 0.01338 0.01418 0.01481 0.01690 0.01728 Eigenvalues --- 0.01888 0.01984 0.02082 0.02320 0.02567 Eigenvalues --- 0.02643 0.02758 0.02764 0.02769 0.02781 Eigenvalues --- 0.02787 0.02794 0.02798 0.02801 0.02804 Eigenvalues --- 0.02807 0.02810 0.02815 0.02817 0.02819 Eigenvalues --- 0.02820 0.02823 0.02829 0.02834 0.02837 Eigenvalues --- 0.02841 0.02842 0.02842 0.02845 0.02847 Eigenvalues --- 0.02854 0.02863 0.02863 0.02864 0.02864 Eigenvalues --- 0.02864 0.02865 0.02866 0.02866 0.02866 Eigenvalues --- 0.02867 0.02868 0.02870 0.02871 0.02871 Eigenvalues --- 0.02873 0.02876 0.02876 0.02877 0.02879 Eigenvalues --- 0.02879 0.02881 0.02888 0.02888 0.02891 Eigenvalues --- 0.02932 0.02963 0.04370 0.04561 0.04926 Eigenvalues --- 0.06279 0.09091 0.11202 0.12342 0.15373 Eigenvalues --- 0.15719 0.15848 0.15952 0.15988 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16013 0.16022 0.16046 0.16070 0.16172 Eigenvalues --- 0.16846 0.20594 0.21324 0.21913 0.21994 Eigenvalues --- 0.21999 0.21999 0.22000 0.22000 0.22000 Eigenvalues --- 0.22004 0.22006 0.22021 0.22042 0.22234 Eigenvalues --- 0.23370 0.23429 0.23482 0.23555 0.23702 Eigenvalues --- 0.23903 0.24247 0.24818 0.24961 0.24989 Eigenvalues --- 0.25019 0.25090 0.25603 0.25957 0.26290 Eigenvalues --- 0.26928 0.27735 0.28852 0.29461 0.30022 Eigenvalues --- 0.30722 0.32797 0.33181 0.33199 0.33207 Eigenvalues --- 0.33219 0.33223 0.33229 0.33232 0.33236 Eigenvalues --- 0.33242 0.33259 0.33269 0.33281 0.33294 Eigenvalues --- 0.33295 0.33298 0.33307 0.33312 0.33319 Eigenvalues --- 0.33340 0.33345 0.33352 0.33373 0.33393 Eigenvalues --- 0.33406 0.33647 0.33710 0.33807 0.33945 Eigenvalues --- 0.34634 0.37697 0.40450 0.45071 0.46069 Eigenvalues --- 0.49842 0.50198 0.50258 0.50268 0.50304 Eigenvalues --- 0.50370 0.50404 0.50418 0.50496 0.50537 Eigenvalues --- 0.50576 0.51379 0.53114 0.53748 0.54171 Eigenvalues --- 0.54492 0.54921 0.55556 0.55672 0.55765 Eigenvalues --- 0.55835 0.55973 0.56025 0.56368 0.56417 Eigenvalues --- 0.56449 0.56473 0.56494 0.56601 0.56659 Eigenvalues --- 0.56690 0.56729 0.56750 0.56803 0.57006 Eigenvalues --- 0.57030 0.57047 0.57117 0.57192 0.57309 Eigenvalues --- 0.98778 Eigenvalue 2 is 5.15D-06 Eigenvector: D69 D19 D70 D20 D23 1 0.31263 -0.30221 0.29985 -0.26859 -0.26311 D71 D21 D72 D24 D22 1 0.24323 -0.24212 0.23045 -0.22949 -0.20850 Use linear search instead of GDIIS. RFO step: Lambda=-9.47141371D-02 EMin=-9.46579959D-02 I= 1 Eig= -9.47D-02 Dot1= 1.38D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.38D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 3.86D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.20590372 RMS(Int)= 0.00381591 Iteration 2 RMS(Cart)= 0.01069482 RMS(Int)= 0.00048474 Iteration 3 RMS(Cart)= 0.00002401 RMS(Int)= 0.00048461 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00048461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93847 -0.00149 0.00000 -0.15121 -0.15126 2.78721 R2 2.92950 -0.00046 0.00000 0.05456 0.05443 2.98393 R3 2.98574 -0.00029 0.00000 -0.02135 -0.02186 2.96388 R4 2.86663 -0.00080 0.00000 -0.04317 -0.04317 2.82346 R5 2.56414 0.00062 0.00000 0.03345 0.03300 2.59713 R6 2.79579 -0.00071 0.00000 -0.02498 -0.02498 2.77080 R7 2.94401 -0.00151 0.00000 -0.08819 -0.08846 2.85555 R8 2.79996 -0.00051 0.00000 -0.02037 -0.02037 2.77958 R9 2.94013 -0.00008 0.00000 -0.05838 -0.05753 2.88260 R10 2.95493 0.00008 0.00000 0.02144 0.02101 2.97594 R11 2.86277 -0.00084 0.00000 -0.07743 -0.07743 2.78534 R12 2.55684 0.00103 0.00000 0.01294 0.01404 2.57088 R13 2.80418 -0.00051 0.00000 -0.02165 -0.02165 2.78253 R14 2.81613 -0.00150 0.00000 -0.01515 -0.01515 2.80098 R15 2.65396 -0.00043 0.00000 -0.05698 -0.05688 2.59707 R16 2.65023 0.00021 0.00000 -0.01017 -0.01012 2.64011 R17 2.63707 -0.00013 0.00000 -0.00897 -0.00892 2.62816 R18 2.05493 -0.00026 0.00000 -0.01506 -0.01506 2.03987 R19 2.63930 -0.00045 0.00000 -0.02558 -0.02562 2.61368 R20 2.05477 -0.00033 0.00000 -0.03483 -0.03483 2.01994 R21 2.63706 0.00038 0.00000 0.01115 0.01105 2.64811 R22 2.05436 -0.00030 0.00000 -0.02559 -0.02559 2.02877 R23 2.63806 -0.00078 0.00000 -0.03477 -0.03483 2.60323 R24 2.05456 -0.00034 0.00000 -0.03805 -0.03805 2.01651 R25 2.05287 -0.00016 0.00000 -0.01584 -0.01584 2.03703 R26 2.65418 -0.00015 0.00000 -0.01462 -0.01461 2.63957 R27 2.65281 -0.00012 0.00000 -0.02037 -0.02035 2.63246 R28 2.63502 -0.00048 0.00000 -0.02815 -0.02816 2.60687 R29 2.05209 -0.00008 0.00000 -0.00711 -0.00711 2.04498 R30 2.63882 0.00002 0.00000 -0.00379 -0.00380 2.63502 R31 2.05454 -0.00032 0.00000 -0.03498 -0.03498 2.01957 R32 2.63688 -0.00017 0.00000 -0.01724 -0.01725 2.61963 R33 2.05456 -0.00029 0.00000 -0.02489 -0.02489 2.02968 R34 2.63749 -0.00036 0.00000 -0.01882 -0.01881 2.61868 R35 2.05483 -0.00033 0.00000 -0.03455 -0.03455 2.02027 R36 2.05259 -0.00022 0.00000 -0.02174 -0.02174 2.03085 R37 2.26671 -0.00134 0.00000 -0.05042 -0.05042 2.21629 R38 2.65198 -0.00036 0.00000 -0.02879 -0.02880 2.62318 R39 2.65691 -0.00074 0.00000 -0.03941 -0.03941 2.61750 R40 2.64201 -0.00033 0.00000 -0.02404 -0.02405 2.61796 R41 2.04706 -0.00028 0.00000 -0.02604 -0.02604 2.02102 R42 2.63363 0.00014 0.00000 0.00182 0.00182 2.63545 R43 2.05507 -0.00029 0.00000 -0.03026 -0.03026 2.02482 R44 2.63944 -0.00029 0.00000 -0.01525 -0.01524 2.62420 R45 2.05503 -0.00032 0.00000 -0.03014 -0.03014 2.02488 R46 2.63195 0.00009 0.00000 -0.00363 -0.00361 2.62834 R47 2.05450 -0.00031 0.00000 -0.03234 -0.03234 2.02217 R48 2.05160 -0.00025 0.00000 -0.02380 -0.02380 2.02780 R49 2.65672 -0.00019 0.00000 -0.01195 -0.01195 2.64477 R50 2.65780 -0.00065 0.00000 -0.03222 -0.03222 2.62558 R51 2.63541 -0.00044 0.00000 -0.03181 -0.03180 2.60360 R52 2.05258 -0.00025 0.00000 -0.02363 -0.02363 2.02895 R53 2.63780 0.00003 0.00000 -0.00516 -0.00516 2.63264 R54 2.05482 -0.00034 0.00000 -0.03727 -0.03727 2.01755 R55 2.63800 0.00010 0.00000 0.00198 0.00198 2.63998 R56 2.05461 -0.00030 0.00000 -0.02388 -0.02388 2.03073 R57 2.63579 -0.00039 0.00000 -0.02692 -0.02693 2.60886 R58 2.05462 -0.00033 0.00000 -0.03723 -0.03723 2.01740 R59 2.05044 0.00015 0.00000 -0.00046 -0.00046 2.04998 R60 2.65600 -0.00005 0.00000 -0.01237 -0.01238 2.64362 R61 2.65610 -0.00027 0.00000 -0.02543 -0.02543 2.63067 R62 2.63448 -0.00052 0.00000 -0.03290 -0.03291 2.60157 R63 2.05159 -0.00026 0.00000 -0.01744 -0.01744 2.03414 R64 2.63824 0.00008 0.00000 -0.00178 -0.00178 2.63646 R65 2.05468 -0.00033 0.00000 -0.03634 -0.03634 2.01834 R66 2.63790 -0.00002 0.00000 -0.00325 -0.00325 2.63465 R67 2.05461 -0.00030 0.00000 -0.02473 -0.02473 2.02988 R68 2.63491 -0.00036 0.00000 -0.02368 -0.02368 2.61124 R69 2.05474 -0.00034 0.00000 -0.03800 -0.03800 2.01675 R70 2.05178 0.00008 0.00000 0.01042 0.01042 2.06221 R71 2.65041 -0.00070 0.00000 -0.03838 -0.03833 2.61208 R72 2.65835 -0.00061 0.00000 -0.02072 -0.02069 2.63766 R73 2.63928 0.00001 0.00000 -0.00471 -0.00470 2.63458 R74 2.04425 -0.00014 0.00000 -0.06425 -0.06425 1.97999 R75 2.63330 -0.00009 0.00000 -0.01787 -0.01790 2.61540 R76 2.05510 -0.00033 0.00000 -0.03254 -0.03254 2.02255 R77 2.63635 0.00021 0.00000 -0.00408 -0.00412 2.63223 R78 2.05479 -0.00031 0.00000 -0.02781 -0.02781 2.02698 R79 2.63366 -0.00049 0.00000 -0.02774 -0.02774 2.60592 R80 2.05463 -0.00028 0.00000 -0.03046 -0.03046 2.02417 R81 2.04876 0.00002 0.00000 -0.02437 -0.02437 2.02439 A1 1.88344 0.00046 0.00000 0.05884 0.05843 1.94188 A2 1.65983 0.00011 0.00000 -0.01151 -0.01250 1.64733 A3 2.02074 0.00005 0.00000 -0.07837 -0.08090 1.93984 A4 1.64623 0.00033 0.00000 -0.01726 -0.01670 1.62953 A5 2.14764 -0.00056 0.00000 0.06120 0.06271 2.21034 A6 2.01296 -0.00021 0.00000 -0.02172 -0.02357 1.98939 A7 1.90228 -0.00009 0.00000 0.01731 0.01721 1.91949 A8 2.15164 -0.00082 0.00000 -0.08519 -0.08536 2.06628 A9 2.22862 0.00091 0.00000 0.06888 0.06876 2.29738 A10 1.89488 0.00001 0.00000 -0.01039 -0.01058 1.88430 A11 2.20527 0.00149 0.00000 0.01032 0.01022 2.21548 A12 2.18256 -0.00149 0.00000 0.00094 0.00084 2.18340 A13 1.87899 0.00014 0.00000 0.03128 0.03116 1.91015 A14 1.66447 0.00007 0.00000 -0.01727 -0.01730 1.64717 A15 2.06168 -0.00037 0.00000 0.02820 0.02787 2.08955 A16 1.64690 0.00004 0.00000 0.01028 0.01035 1.65725 A17 2.03489 0.00009 0.00000 -0.07379 -0.07284 1.96205 A18 2.10464 0.00012 0.00000 0.03000 0.02938 2.13402 A19 1.90480 -0.00013 0.00000 0.01070 0.01047 1.91527 A20 2.17404 0.00009 0.00000 -0.02826 -0.02823 2.14581 A21 2.20405 0.00003 0.00000 0.01711 0.01712 2.22117 A22 1.89644 -0.00039 0.00000 -0.02398 -0.02512 1.87133 A23 2.21895 -0.00078 0.00000 0.07307 0.07335 2.29230 A24 2.16618 0.00119 0.00000 -0.04702 -0.04684 2.11933 A25 2.11211 -0.00052 0.00000 -0.01956 -0.02002 2.09208 A26 2.09879 0.00067 0.00000 0.00997 0.00948 2.10827 A27 2.07197 -0.00014 0.00000 0.01081 0.01061 2.08257 A28 2.10585 0.00013 0.00000 0.00478 0.00475 2.11060 A29 2.08264 0.00007 0.00000 0.01018 0.00985 2.09249 A30 2.09469 -0.00020 0.00000 -0.01491 -0.01521 2.07947 A31 2.09621 0.00006 0.00000 -0.00308 -0.00304 2.09317 A32 2.09154 -0.00021 0.00000 -0.00629 -0.00633 2.08522 A33 2.09541 0.00016 0.00000 0.00942 0.00939 2.10480 A34 2.08933 -0.00020 0.00000 -0.00681 -0.00692 2.08241 A35 2.09628 0.00011 0.00000 -0.00691 -0.00686 2.08942 A36 2.09757 0.00009 0.00000 0.01373 0.01378 2.11135 A37 2.09794 0.00013 0.00000 0.00171 0.00159 2.09953 A38 2.09588 0.00005 0.00000 0.00520 0.00526 2.10114 A39 2.08937 -0.00018 0.00000 -0.00691 -0.00685 2.08252 A40 2.10502 0.00002 0.00000 -0.00717 -0.00714 2.09788 A41 2.08222 -0.00003 0.00000 0.00255 0.00253 2.08475 A42 2.09592 0.00001 0.00000 0.00464 0.00463 2.10055 A43 2.11250 0.00008 0.00000 0.01437 0.01424 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0.00000 -0.00746 -0.00767 -0.01250 D202 3.14087 0.00000 0.00000 -0.00224 -0.00225 3.13862 D203 3.12241 0.00018 0.00000 -0.00025 -0.00066 3.12175 D204 -0.01507 0.00016 0.00000 0.00497 0.00476 -0.01032 D205 -0.01063 0.00008 0.00000 0.00023 0.00031 -0.01032 D206 3.13863 0.00002 0.00000 0.00704 0.00715 -3.13740 D207 3.12682 0.00010 0.00000 -0.00505 -0.00518 3.12164 D208 -0.00710 0.00004 0.00000 0.00176 0.00166 -0.00544 D209 0.01062 -0.00009 0.00000 -0.00431 -0.00425 0.00637 D210 -3.13072 -0.00008 0.00000 0.01285 0.01274 -3.11798 D211 -3.13864 -0.00003 0.00000 -0.01105 -0.01096 3.13358 D212 0.00320 -0.00002 0.00000 0.00611 0.00603 0.00923 D213 0.00480 -0.00001 0.00000 0.01579 0.01556 0.02036 D214 3.14131 -0.00001 0.00000 0.01602 0.01558 -3.12630 D215 -3.13704 -0.00002 0.00000 -0.00125 -0.00123 -3.13827 D216 -0.00053 -0.00002 0.00000 -0.00101 -0.00121 -0.00174 Item Value Threshold Converged? Maximum Force 0.001506 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 1.215309 0.001800 NO RMS Displacement 0.205106 0.001200 NO Predicted change in Energy=-1.841667D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C43H30O Framework group C1[X(C43H30O)] Deg. of freedom 216 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 -1.183368 0.332547 0.702491 2 6 0 -1.078893 -0.934246 -0.045658 3 6 0 0.221938 -1.377657 -0.038945 4 6 0 1.041992 -0.403927 0.775152 5 6 0 1.020249 0.964903 0.102326 6 6 0 -0.252539 1.444749 0.078077 7 6 0 -0.558456 2.798253 -0.442889 8 6 0 -0.865599 2.966823 -1.771792 9 6 0 -1.182086 4.222700 -2.278569 10 6 0 -1.175335 5.325449 -1.443788 11 6 0 -0.861282 5.157996 -0.088419 12 6 0 -0.567709 3.906734 0.407426 13 1 0 -0.347718 3.773483 1.454244 14 1 0 -0.845481 5.997796 0.569738 15 1 0 -1.409168 6.295035 -1.841022 16 1 0 -1.429692 4.325167 -3.313343 17 1 0 -0.897467 2.111302 -2.429275 18 6 0 2.237503 1.641832 -0.375343 19 6 0 3.234203 2.072929 0.503176 20 6 0 4.361032 2.716883 0.035644 21 6 0 4.536642 2.928747 -1.331323 22 6 0 3.562453 2.490562 -2.214861 23 6 0 2.427020 1.854487 -1.738947 24 1 0 1.694490 1.516490 -2.448943 25 1 0 3.680736 2.632731 -3.267825 26 1 0 5.415252 3.422462 -1.702658 27 1 0 5.093609 3.053737 0.737070 28 1 0 3.117532 1.913356 1.567122 29 6 0 -0.123480 -0.078565 1.783025 30 8 0 -0.215043 -0.086164 2.952230 31 6 0 2.391303 -0.785748 1.229094 32 6 0 2.697038 -1.006663 2.564990 33 6 0 3.983192 -1.372616 2.927099 34 6 0 4.991286 -1.497425 1.971521 35 6 0 4.682982 -1.238020 0.642590 36 6 0 3.390276 -0.880586 0.274307 37 1 0 3.173777 -0.665483 -0.754442 38 1 0 5.434901 -1.309853 -0.115393 39 1 0 5.984214 -1.775031 2.263394 40 1 0 4.199585 -1.552365 3.960999 41 1 0 1.946089 -0.892352 3.317845 42 6 0 0.749470 -2.579812 -0.702312 43 6 0 0.585844 -2.706642 -2.086468 44 6 0 1.038151 -3.819291 -2.761507 45 6 0 1.663346 -4.852630 -2.067128 46 6 0 1.829427 -4.728458 -0.685585 47 6 0 1.388436 -3.604803 -0.015629 48 1 0 1.534096 -3.542433 1.057537 49 1 0 2.294592 -5.506642 -0.121905 50 1 0 2.016493 -5.723756 -2.587924 51 1 0 0.907325 -3.873384 -3.819719 52 1 0 0.105279 -1.929255 -2.649937 53 6 0 -2.297068 -1.497856 -0.635805 54 6 0 -2.658930 -2.836049 -0.447820 55 6 0 -3.802173 -3.341486 -1.024718 56 6 0 -4.621055 -2.523087 -1.803253 57 6 0 -4.272509 -1.184153 -1.975166 58 6 0 -3.129473 -0.674776 -1.389169 59 1 0 -2.889308 0.376803 -1.554636 60 1 0 -4.876028 -0.534952 -2.569516 61 1 0 -5.514071 -2.914470 -2.253999 62 1 0 -4.055994 -4.364845 -0.854230 63 1 0 -2.050422 -3.486811 0.156260 64 6 0 -2.561625 0.525276 1.246212 65 6 0 -3.504629 1.435376 0.806802 66 6 0 -4.793837 1.465865 1.336604 67 6 0 -5.167842 0.563801 2.317359 68 6 0 -4.230688 -0.373647 2.745324 69 6 0 -2.958979 -0.400045 2.212707 70 1 0 -2.272160 -1.145856 2.558605 71 1 0 -4.496621 -1.098941 3.487338 72 1 0 -6.156863 0.571644 2.732466 73 1 0 -5.493337 2.188445 0.970410 74 1 0 -3.260662 2.120911 0.052920 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1004814 0.0835021 0.0616327 Standard basis: 6-31G(d) (6D, 7F) There are 720 symmetry adapted cartesian basis functions of A symmetry. There are 720 symmetry adapted basis functions of A symmetry. 720 basis functions, 1352 primitive gaussians, 720 cartesian basis functions 148 alpha electrons 148 beta electrons nuclear repulsion energy 5153.1786684761 Hartrees. NAtoms= 74 NActive= 74 NUniq= 74 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T 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= 720 RedAO= T EigKep= 2.66D-04 NBF= 720 NBsUse= 720 1.00D-06 EigRej= -1.00D+00 NBFU= 720 Initial guess from the checkpoint file: "/scratch/webmo-5066/610412/Gau-6467.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.993718 -0.023846 0.005923 0.109180 Ang= -12.85 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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= 2001 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1731.78165018 A.U. after 14 cycles NFock= 14 Conv=0.42D-08 -V/T= 2.0086 Calling FoFJK, ICntrl= 2127 FMM=T 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 0.008979922 -0.006419264 -0.030265867 2 6 0.014154671 -0.013663143 0.028275964 3 6 -0.021105311 0.003185762 0.007939422 4 6 -0.007405547 0.004706756 -0.010719713 5 6 -0.015807053 -0.001006930 -0.007174513 6 6 0.009582157 0.000864437 0.009415441 7 6 -0.003913138 0.024360359 0.003405484 8 6 -0.011174935 -0.014752219 0.005770257 9 6 0.002924446 0.003871258 -0.000337134 10 6 0.004037204 0.007106069 -0.001783742 11 6 -0.005257495 -0.011826371 0.002438837 12 6 0.002043620 0.003819910 0.003200830 13 1 0.002953166 0.004867555 -0.001602102 14 1 0.000276137 0.002313891 -0.014319262 15 1 -0.002858513 -0.004861116 -0.007675124 16 1 -0.005325850 -0.011449417 0.003366288 17 1 0.000904303 -0.000890492 0.005549513 18 6 -0.005526264 -0.002404572 -0.003692916 19 6 -0.004422579 0.006768262 -0.005067218 20 6 -0.000886512 -0.008156326 0.001638139 21 6 -0.000577688 0.003955759 -0.000480507 22 6 0.003046385 0.004059995 -0.001656616 23 6 -0.001894024 -0.002928731 0.000299425 24 1 -0.007572718 -0.000093744 0.004045721 25 1 -0.000848686 -0.012504891 0.003214410 26 1 0.006889520 -0.005301151 -0.002930490 27 1 0.011057878 0.002937536 -0.006595152 28 1 -0.000307650 0.002406535 -0.000483229 29 6 0.002258660 -0.035181169 0.005969057 30 8 0.012272285 0.042329602 -0.016489283 31 6 -0.000202232 0.006967514 0.003789154 32 6 0.004171512 0.001253349 0.002923465 33 6 0.006777849 -0.003169631 0.001259389 34 6 -0.010275342 0.002074918 -0.003444325 35 6 -0.003672894 0.001030833 0.000169053 36 6 0.015037545 0.002672304 0.009220624 37 1 -0.002419840 -0.005459961 0.004531186 38 1 0.007697152 -0.008583008 0.004494874 39 1 0.010495556 0.001345542 0.001939039 40 1 0.005365221 0.009914324 -0.002689833 41 1 -0.006709552 0.007506998 -0.003124210 42 6 -0.008311975 -0.006997358 -0.006075285 43 6 -0.001055865 0.000573501 -0.003392405 44 6 0.007167939 0.006943157 0.006193058 45 6 -0.000412615 0.003274512 -0.007788049 46 6 -0.002713670 -0.008726964 0.007610286 47 6 0.003387743 0.009174130 -0.004677804 48 1 -0.000466443 0.000097388 -0.001838090 49 1 0.008683287 0.008184072 0.008025967 50 1 0.002478379 -0.000667746 0.008044113 51 1 -0.004160505 -0.011124192 0.007773057 52 1 -0.005494079 -0.003872926 -0.006948843 53 6 0.011300022 -0.000710298 0.009428832 54 6 0.006126905 -0.002451346 -0.003044871 55 6 -0.010242374 -0.005778922 -0.002422535 56 6 0.005651804 0.000858020 -0.003730467 57 6 -0.000144241 0.004797458 0.008289507 58 6 -0.001756959 -0.010594035 -0.003099551 59 1 0.002532045 0.002868595 0.004466487 60 1 -0.011722008 -0.007944862 -0.003702882 61 1 -0.007656038 -0.000462307 0.004401791 62 1 -0.003622323 0.006999123 0.011521202 63 1 0.006933921 0.002860895 0.000361498 64 6 0.002913956 0.006740980 -0.006998561 65 6 -0.003951173 0.014281694 -0.004395848 66 6 0.004804552 0.000943865 0.002221875 67 6 0.006564245 -0.001110771 0.002689054 68 6 -0.006211700 0.000498397 -0.001483868 69 6 -0.002782650 0.003218688 -0.003275732 70 1 0.005370693 0.003852969 0.004345708 71 1 -0.001290178 0.011221462 0.003200692 72 1 -0.008362306 0.004891882 -0.002353143 73 1 -0.008897263 -0.005609216 -0.005961713 74 1 0.002577505 -0.027897175 -0.009707816 ------------------------------------------------------------------- Cartesian Forces: Max 0.042329602 RMS 0.008213292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055462754 RMS 0.007908801 Search for a local minimum. Step number 17 out of a maximum of 442 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 15 17 16 ITU= 0 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00608 0.00619 0.01028 0.01370 Eigenvalues --- 0.01413 0.01526 0.01732 0.01759 0.01864 Eigenvalues --- 0.01996 0.02117 0.02326 0.02572 0.02636 Eigenvalues --- 0.02759 0.02762 0.02770 0.02781 0.02787 Eigenvalues --- 0.02795 0.02799 0.02800 0.02803 0.02807 Eigenvalues --- 0.02810 0.02816 0.02817 0.02819 0.02820 Eigenvalues --- 0.02823 0.02829 0.02834 0.02837 0.02841 Eigenvalues --- 0.02843 0.02843 0.02846 0.02847 0.02854 Eigenvalues --- 0.02863 0.02863 0.02864 0.02864 0.02864 Eigenvalues --- 0.02865 0.02866 0.02866 0.02866 0.02867 Eigenvalues --- 0.02868 0.02870 0.02871 0.02872 0.02873 Eigenvalues --- 0.02876 0.02876 0.02877 0.02879 0.02879 Eigenvalues --- 0.02881 0.02887 0.02888 0.02890 0.02937 Eigenvalues --- 0.02971 0.04051 0.04261 0.04747 0.06231 Eigenvalues --- 0.08126 0.10218 0.11538 0.14789 0.15507 Eigenvalues --- 0.15720 0.15896 0.15921 0.15987 0.15993 Eigenvalues --- 0.15996 0.15997 0.15998 0.15998 0.15998 Eigenvalues --- 0.15999 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 0.16002 0.16005 Eigenvalues --- 0.16020 0.16033 0.16048 0.16062 0.16146 Eigenvalues --- 0.20563 0.21360 0.21878 0.21962 0.21995 Eigenvalues --- 0.21998 0.21999 0.21999 0.22000 0.22003 Eigenvalues --- 0.22004 0.22008 0.22019 0.22046 0.23340 Eigenvalues --- 0.23382 0.23460 0.23501 0.23664 0.23752 Eigenvalues --- 0.24241 0.24822 0.24865 0.24974 0.25003 Eigenvalues --- 0.25065 0.25359 0.25624 0.26239 0.26907 Eigenvalues --- 0.27141 0.28911 0.29163 0.30014 0.30655 Eigenvalues --- 0.32780 0.33111 0.33183 0.33203 0.33219 Eigenvalues --- 0.33223 0.33230 0.33232 0.33236 0.33242 Eigenvalues --- 0.33258 0.33273 0.33284 0.33293 0.33296 Eigenvalues --- 0.33298 0.33306 0.33312 0.33319 0.33337 Eigenvalues --- 0.33345 0.33352 0.33373 0.33392 0.33406 Eigenvalues --- 0.33638 0.33713 0.33804 0.33951 0.34543 Eigenvalues --- 0.37795 0.41050 0.41742 0.45311 0.47257 Eigenvalues --- 0.50001 0.50134 0.50200 0.50237 0.50251 Eigenvalues --- 0.50309 0.50360 0.50394 0.50430 0.50501 Eigenvalues --- 0.50523 0.51334 0.53091 0.54023 0.54371 Eigenvalues --- 0.54500 0.54921 0.55551 0.55685 0.55820 Eigenvalues --- 0.55856 0.55975 0.56187 0.56401 0.56451 Eigenvalues --- 0.56463 0.56494 0.56503 0.56653 0.56664 Eigenvalues --- 0.56692 0.56738 0.56750 0.56834 0.57005 Eigenvalues --- 0.57031 0.57045 0.57136 0.57192 0.58516 Eigenvalues --- 1.01212 RFO step: Lambda=-1.33830740D-03 EMin= 4.02404660D-06 Quartic linear search produced a step of -0.97776. Iteration 1 RMS(Cart)= 0.25760295 RMS(Int)= 0.01841210 Iteration 2 RMS(Cart)= 0.07629449 RMS(Int)= 0.00256355 Iteration 3 RMS(Cart)= 0.00435002 RMS(Int)= 0.00048787 Iteration 4 RMS(Cart)= 0.00001470 RMS(Int)= 0.00048781 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78721 0.05546 0.14790 -0.00832 0.13891 2.92611 R2 2.98393 -0.01971 -0.05322 -0.00599 -0.05903 2.92490 R3 2.96388 0.01414 0.02137 0.00621 0.02773 2.99161 R4 2.82346 0.01924 0.04221 -0.00077 0.04144 2.86490 R5 2.59713 -0.01390 -0.03226 0.00181 -0.02973 2.56741 R6 2.77080 0.01358 0.02443 -0.00316 0.02127 2.79207 R7 2.85555 0.01372 0.08649 -0.00715 0.08049 2.93604 R8 2.77958 0.00667 0.01992 -0.00110 0.01882 2.79840 R9 2.88260 0.03261 0.05625 0.00406 0.05974 2.94234 R10 2.97594 0.00185 -0.02054 0.00109 -0.01982 2.95612 R11 2.78534 0.03103 0.07571 0.00050 0.07621 2.86154 R12 2.57088 -0.00363 -0.01373 0.00443 -0.00988 2.56101 R13 2.78253 0.00962 0.02117 -0.00195 0.01922 2.80175 R14 2.80098 0.00479 0.01482 -0.00355 0.01126 2.81224 R15 2.59707 0.02442 0.05562 0.00107 0.05666 2.65373 R16 2.64011 0.00901 0.00990 0.00221 0.01209 2.65220 R17 2.62816 0.00916 0.00872 0.00064 0.00935 2.63750 R18 2.03987 0.00549 0.01473 0.00066 0.01538 2.05525 R19 2.61368 0.01061 0.02505 -0.00010 0.02496 2.63864 R20 2.01994 0.01305 0.03406 0.00024 0.03429 2.05424 R21 2.64811 -0.00011 -0.01080 0.00147 -0.00931 2.63880 R22 2.02877 0.00933 0.02502 -0.00013 0.02489 2.05366 R23 2.60323 0.01502 0.03405 -0.00098 0.03309 2.63632 R24 2.01651 0.01444 0.03721 0.00043 0.03764 2.05415 R25 2.03703 0.00588 0.01548 -0.00030 0.01519 2.05222 R26 2.63957 0.00890 0.01428 0.00166 0.01595 2.65551 R27 2.63246 0.00946 0.01990 0.00106 0.02096 2.65342 R28 2.60687 0.01335 0.02753 -0.00040 0.02713 2.63400 R29 2.04498 0.00240 0.00695 -0.00022 0.00673 2.05171 R30 2.63502 0.00359 0.00372 0.00067 0.00439 2.63941 R31 2.01957 0.01313 0.03420 0.00035 0.03455 2.05412 R32 2.61963 0.00856 0.01687 0.00043 0.01730 2.63693 R33 2.02968 0.00911 0.02433 -0.00007 0.02426 2.05394 R34 2.61868 0.01148 0.01839 -0.00004 0.01835 2.63703 R35 2.02027 0.01292 0.03378 0.00024 0.03403 2.05430 R36 2.03085 0.00813 0.02126 -0.00009 0.02117 2.05202 R37 2.21629 0.04654 0.04930 -0.00231 0.04699 2.26328 R38 2.62318 0.01492 0.02816 0.00101 0.02924 2.65242 R39 2.61750 0.01913 0.03853 -0.00139 0.03723 2.65473 R40 2.61796 0.01138 0.02352 -0.00050 0.02301 2.64097 R41 2.02102 0.01044 0.02546 0.00023 0.02569 2.04671 R42 2.63545 0.00177 -0.00178 0.00159 -0.00027 2.63518 R43 2.02482 0.01156 0.02958 0.00024 0.02982 2.05464 R44 2.62420 0.00648 0.01490 -0.00088 0.01394 2.63814 R45 2.02488 0.01075 0.02947 -0.00006 0.02941 2.05430 R46 2.62834 0.00526 0.00353 0.00153 0.00507 2.63341 R47 2.02217 0.01232 0.03162 0.00031 0.03193 2.05410 R48 2.02780 0.00679 0.02327 0.00016 0.02343 2.05123 R49 2.64477 0.00641 0.01169 0.00005 0.01174 2.65651 R50 2.62558 0.01355 0.03151 -0.00174 0.02978 2.65536 R51 2.60360 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2.06937 0.00475 0.02169 -0.00137 0.02028 2.08965 A83 2.14716 -0.00272 -0.02133 0.00109 -0.02027 2.12689 A84 2.06656 -0.00202 -0.00043 0.00050 0.00008 2.06665 A85 2.11690 -0.00168 -0.00762 -0.00016 -0.00777 2.10913 A86 2.10104 -0.00279 -0.02196 0.00093 -0.02104 2.08001 A87 2.06523 0.00447 0.02960 -0.00077 0.02882 2.09404 A88 2.09685 0.00097 0.00051 0.00033 0.00085 2.09770 A89 2.07866 0.00098 0.01060 -0.00158 0.00904 2.08770 A90 2.10765 -0.00196 -0.01110 0.00122 -0.00987 2.09778 A91 2.07183 0.00299 0.01554 -0.00128 0.01427 2.08609 A92 2.10273 -0.00077 -0.00498 0.00102 -0.00394 2.09879 A93 2.10860 -0.00221 -0.01054 0.00022 -0.01030 2.09830 A94 2.11096 -0.00149 -0.01099 0.00088 -0.01008 2.10088 A95 2.10501 -0.00134 -0.00910 0.00112 -0.00796 2.09705 A96 2.06718 0.00283 0.02011 -0.00204 0.01808 2.08525 A97 2.10309 0.00125 0.00314 -0.00041 0.00274 2.10583 A98 2.10397 -0.00239 -0.01648 0.00059 -0.01592 2.08805 A99 2.07600 0.00115 0.01344 -0.00012 0.01330 2.08930 A100 2.12765 -0.00601 -0.01890 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-0.01946 2.19305 A119 2.01427 0.02008 0.04152 -0.02168 0.01854 2.03281 A120 2.05149 -0.00108 0.00242 0.00419 0.00584 2.05733 A121 2.12288 -0.00076 -0.01064 -0.00427 -0.01467 2.10821 A122 2.09517 -0.00037 0.00752 0.00304 0.01044 2.10561 A123 2.06512 0.00113 0.00305 0.00131 0.00425 2.06937 A124 2.10009 0.00094 0.00411 0.00158 0.00568 2.10577 A125 2.08186 -0.00076 -0.00014 -0.00264 -0.00278 2.07908 A126 2.10119 -0.00017 -0.00394 0.00108 -0.00286 2.09833 A127 2.06526 0.00352 0.01401 0.00085 0.01470 2.07997 A128 2.11606 -0.00236 -0.01449 0.00144 -0.01300 2.10306 A129 2.10177 -0.00115 0.00054 -0.00220 -0.00161 2.10016 A130 2.11142 -0.00192 -0.01232 -0.00243 -0.01476 2.09666 A131 2.09614 0.00019 0.00252 0.00077 0.00331 2.09945 A132 2.07550 0.00173 0.00992 0.00164 0.01158 2.08708 A133 2.11447 -0.00064 0.00292 0.00083 0.00396 2.11843 A134 2.09740 0.00090 -0.00775 -0.00428 -0.01215 2.08525 A135 2.07130 -0.00026 0.00483 0.00349 0.00820 2.07950 D1 1.02763 0.00772 0.06314 -0.01195 0.05093 1.07856 D2 -2.12138 0.00681 0.03514 0.01868 0.05480 -2.06657 D3 -0.63630 0.00500 0.04804 -0.01627 0.03196 -0.60434 D4 2.49787 0.00409 0.02004 0.01436 0.03584 2.53371 D5 -2.69271 -0.00180 -0.01206 0.03159 0.02018 -2.67254 D6 0.44146 -0.00271 -0.04007 0.06223 0.02405 0.46551 D7 -1.01785 -0.00014 -0.05918 -0.00565 -0.06534 -1.08319 D8 2.14681 0.00168 -0.02362 -0.08041 -0.10260 2.04420 D9 0.65820 -0.00205 -0.04631 -0.00197 -0.04789 0.61031 D10 -2.46032 -0.00023 -0.01075 -0.07673 -0.08516 -2.54548 D11 2.81281 -0.00534 -0.03463 -0.05710 -0.09072 2.72209 D12 -0.30572 -0.00353 0.00094 -0.13187 -0.12798 -0.43371 D13 0.96612 -0.00893 -0.03218 0.00442 -0.02758 0.93854 D14 -2.20663 -0.00792 -0.02213 0.00929 -0.01268 -2.21931 D15 -0.98242 -0.00378 0.02236 -0.00206 0.02009 -0.96233 D16 2.12802 -0.00277 0.03241 0.00282 0.03500 2.16302 D17 2.98150 0.01344 0.07397 0.00511 0.07961 3.06111 D18 -0.19124 0.01446 0.08402 0.00998 0.09451 -0.09673 D19 -1.89311 -0.00033 -0.01746 -0.25034 -0.26912 -2.16223 D20 1.13874 0.00237 0.03816 -0.19897 -0.16226 0.97649 D21 0.56007 -0.00336 -0.09179 -0.20088 -0.29298 0.26709 D22 -2.69126 -0.00066 -0.03617 -0.14951 -0.18612 -2.87738 D23 2.55440 -0.00958 -0.09550 -0.23490 -0.32859 2.22581 D24 -0.69693 -0.00688 -0.03989 -0.18353 -0.22173 -0.91866 D25 0.02793 -0.00132 -0.03484 0.02165 -0.01379 0.01414 D26 -3.10984 -0.00112 -0.00716 0.03293 0.02530 -3.08454 D27 -3.10493 -0.00069 -0.00613 -0.01439 -0.01876 -3.12370 D28 0.04049 -0.00048 0.02156 -0.00310 0.02032 0.06081 D29 -2.27552 0.00189 0.01359 -0.14818 -0.13440 -2.40992 D30 0.84936 0.00478 0.03211 -0.15744 -0.12513 0.72423 D31 0.85674 0.00100 -0.01942 -0.10971 -0.12933 0.72741 D32 -2.30156 0.00389 -0.00090 -0.11897 -0.12006 -2.42163 D33 -1.09882 0.00631 0.02379 -0.01510 0.00857 -1.09025 D34 0.59110 0.00020 0.01512 -0.01522 -0.00044 0.59066 D35 2.88310 -0.00747 -0.02398 -0.02442 -0.04892 2.83418 D36 2.03903 0.00610 -0.00348 -0.02604 -0.02905 2.00998 D37 -2.55422 -0.00001 -0.01215 -0.02616 -0.03806 -2.59229 D38 -0.26223 -0.00768 -0.05125 -0.03537 -0.08654 -0.34877 D39 1.00958 -0.00088 -0.04124 0.05436 0.01339 1.02297 D40 -2.11717 -0.00098 -0.03622 0.03695 0.00103 -2.11615 D41 -2.12757 -0.00065 -0.00920 0.06743 0.05794 -2.06963 D42 1.02886 -0.00075 -0.00417 0.05001 0.04557 1.07443 D43 1.10018 0.00260 -0.00900 -0.00423 -0.01346 1.08672 D44 -2.08480 0.00126 0.00925 0.00401 0.01398 -2.07083 D45 -0.58266 -0.00297 -0.01974 -0.00713 -0.02672 -0.60938 D46 2.51554 -0.00432 -0.00148 0.00110 0.00072 2.51625 D47 -2.81645 0.00116 -0.01154 -0.01884 -0.03098 -2.84743 D48 0.28175 -0.00018 0.00671 -0.01060 -0.00355 0.27820 D49 -0.94827 0.00104 0.00962 0.00951 0.01929 -0.92898 D50 2.22674 -0.00051 -0.00190 0.00483 0.00301 2.22975 D51 0.97128 -0.00487 -0.02041 0.00265 -0.01731 0.95397 D52 -2.13689 -0.00642 -0.03192 -0.00203 -0.03360 -2.17048 D53 3.07428 0.01084 0.04813 0.03530 0.08348 -3.12542 D54 -0.03389 0.00929 0.03661 0.03061 0.06720 0.03331 D55 -1.94612 -0.00023 -0.06879 0.11412 0.04499 -1.90113 D56 1.23262 -0.00359 -0.09107 0.06822 -0.02369 1.20892 D57 2.05848 -0.00265 -0.07141 0.11971 0.04901 2.10749 D58 -1.04597 -0.00601 -0.09370 0.07381 -0.01968 -1.06565 D59 0.10765 -0.00362 -0.09648 0.09825 0.00215 0.10980 D60 -2.99680 -0.00698 -0.11876 0.05235 -0.06654 -3.06334 D61 -0.04758 0.00170 0.03693 0.00518 0.04166 -0.00592 D62 3.07372 -0.00053 0.00082 0.07099 0.07559 -3.13388 D63 3.13977 0.00174 0.01689 -0.00438 0.01190 -3.13152 D64 -0.02212 -0.00049 -0.01922 0.06142 0.04583 0.02371 D65 -1.14003 -0.00270 -0.03717 0.08810 0.05055 -1.08947 D66 1.98850 -0.00063 -0.00937 0.08496 0.07523 2.06373 D67 1.95024 -0.00356 -0.01532 0.09829 0.08333 2.03356 D68 -1.20442 -0.00149 0.01248 0.09515 0.10801 -1.09642 D69 -1.58322 -0.00074 0.00620 0.31356 0.31960 -1.26362 D70 1.53374 -0.00046 0.05731 0.29786 0.35496 1.88870 D71 1.58419 0.00150 0.04747 0.22987 0.27754 1.86173 D72 -1.58203 0.00178 0.09858 0.21416 0.31290 -1.26913 D73 3.11914 0.00085 0.03823 -0.01277 0.02519 -3.13886 D74 0.01573 -0.00036 -0.00058 -0.01307 -0.01392 0.00181 D75 0.00181 0.00052 -0.01212 0.00253 -0.00957 -0.00776 D76 -3.10160 -0.00069 -0.05093 0.00223 -0.04868 3.13291 D77 -3.13500 -0.00046 -0.02135 0.01005 -0.01163 3.13655 D78 0.00183 -0.00017 -0.02433 0.01362 -0.01097 -0.00914 D79 -0.01791 -0.00005 0.02902 -0.00565 0.02340 0.00549 D80 3.11893 0.00025 0.02604 -0.00209 0.02406 -3.14020 D81 0.01291 -0.00063 -0.00963 0.00017 -0.00950 0.00341 D82 -3.12783 -0.00065 -0.01766 0.00424 -0.01339 -3.14122 D83 3.11660 0.00053 0.02892 0.00058 0.02933 -3.13726 D84 -0.02414 0.00051 0.02088 0.00465 0.02544 0.00130 D85 -0.01151 0.00025 0.01462 0.00019 0.01484 0.00333 D86 3.12935 0.00030 0.01154 -0.00181 0.00975 3.13910 D87 3.12922 0.00027 0.02269 -0.00392 0.01875 -3.13521 D88 -0.01310 0.00031 0.01960 -0.00592 0.01366 0.00056 D89 -0.00450 0.00018 0.00219 -0.00332 -0.00109 -0.00559 D90 3.13540 0.00014 0.00196 -0.00433 -0.00238 3.13303 D91 3.13784 0.00014 0.00526 -0.00130 0.00399 -3.14136 D92 -0.00545 0.00009 0.00504 -0.00231 0.00270 -0.00274 D93 0.01929 -0.00024 -0.02420 0.00609 -0.01815 0.00113 D94 -3.11750 -0.00054 -0.02120 0.00249 -0.01882 -3.13632 D95 -3.12063 -0.00020 -0.02396 0.00708 -0.01686 -3.13750 D96 0.02576 -0.00049 -0.02097 0.00349 -0.01753 0.00823 D97 -3.13049 0.00087 0.00688 0.00301 0.00990 -3.12059 D98 -0.00385 0.00116 0.02603 -0.00856 0.01754 0.01369 D99 0.02393 -0.00117 -0.02043 0.00609 -0.01434 0.00959 D100 -3.13261 -0.00088 -0.00128 -0.00547 -0.00671 -3.13932 D101 3.14001 -0.00077 -0.01310 0.00023 -0.01277 3.12724 D102 -0.01298 -0.00088 -0.00605 0.00586 -0.00018 -0.01316 D103 -0.01417 0.00123 0.01386 -0.00275 0.01110 -0.00306 D104 3.11603 0.00112 0.02092 0.00288 0.02369 3.13972 D105 -0.01992 0.00043 0.01646 -0.00726 0.00924 -0.01068 D106 3.11713 0.00058 0.02188 -0.00901 0.01286 3.12999 D107 3.13657 0.00015 -0.00265 0.00424 0.00167 3.13824 D108 -0.00957 0.00030 0.00277 0.00249 0.00530 -0.00427 D109 0.00551 0.00025 -0.00534 0.00486 -0.00047 0.00504 D110 -3.13305 -0.00009 -0.00814 0.00460 -0.00357 -3.13661 D111 -3.13147 0.00009 -0.01084 0.00664 -0.00416 -3.13563 D112 0.01317 -0.00024 -0.01364 0.00638 -0.00726 0.00591 D113 0.00421 -0.00019 -0.00119 -0.00152 -0.00274 0.00147 D114 -3.13006 -0.00055 -0.01168 0.00239 -0.00935 -3.13941 D115 -3.14040 0.00014 0.00159 -0.00126 0.00033 -3.14007 D116 0.00851 -0.00022 -0.00890 0.00265 -0.00627 0.00224 D117 0.00032 -0.00056 -0.00327 0.00054 -0.00274 -0.00241 D118 -3.13010 -0.00042 -0.01008 -0.00499 -0.01511 3.13798 D119 3.13468 -0.00021 0.00712 -0.00331 0.00378 3.13846 D120 0.00426 -0.00007 0.00031 -0.00885 -0.00859 -0.00433 D121 3.13380 -0.00120 0.02301 -0.04681 -0.02317 3.11063 D122 -0.01194 -0.00161 0.03271 -0.06628 -0.03292 -0.04486 D123 -0.04559 0.00274 0.04609 -0.00008 0.04582 0.00023 D124 3.09185 0.00233 0.05579 -0.01955 0.03607 3.12792 D125 -3.14053 0.00124 -0.01603 0.04536 0.02964 -3.11089 D126 0.01530 0.00011 -0.02747 0.03979 0.01251 0.02781 D127 0.03703 -0.00203 -0.03773 0.00095 -0.03666 0.00037 D128 -3.09032 -0.00316 -0.04917 -0.00461 -0.05379 3.13907 D129 0.02357 -0.00142 -0.02329 -0.00158 -0.02470 -0.00113 D130 -3.12728 -0.00081 -0.01560 0.00033 -0.01522 3.14069 D131 -3.11390 -0.00101 -0.03296 0.01775 -0.01492 -3.12882 D132 0.01843 -0.00039 -0.02527 0.01967 -0.00543 0.01300 D133 0.00735 -0.00028 -0.00825 0.00230 -0.00594 0.00140 D134 3.13479 0.00061 0.00442 0.00467 0.00903 -3.13936 D135 -3.12489 -0.00091 -0.01603 0.00036 -0.01553 -3.14041 D136 0.00256 -0.00002 -0.00336 0.00273 -0.00055 0.00201 D137 -0.01612 0.00103 0.01683 -0.00142 0.01532 -0.00080 D138 3.12585 0.00096 0.01661 -0.00020 0.01636 -3.14097 D139 3.13970 0.00013 0.00408 -0.00379 0.00026 3.13997 D140 -0.00152 0.00006 0.00385 -0.00257 0.00131 -0.00021 D141 -0.00602 -0.00004 0.00612 -0.00018 0.00593 -0.00009 D142 3.12142 0.00110 0.01748 0.00536 0.02297 -3.13880 D143 3.13521 0.00003 0.00634 -0.00137 0.00489 3.14010 D144 -0.02054 0.00117 0.01770 0.00417 0.02193 0.00139 D145 -3.12247 -0.00016 -0.00176 -0.00778 -0.00974 -3.13221 D146 0.02469 -0.00037 -0.01020 -0.00686 -0.01725 0.00744 D147 0.00498 -0.00007 -0.00680 0.00882 0.00202 0.00699 D148 -3.13104 -0.00028 -0.01525 0.00974 -0.00550 -3.13654 D149 3.10868 0.00046 0.00968 0.00685 0.01631 3.12499 D150 -0.01515 -0.00000 0.00111 0.00274 0.00371 -0.01144 D151 -0.01810 0.00030 0.01445 -0.01052 0.00393 -0.01417 D152 3.14126 -0.00016 0.00588 -0.01463 -0.00866 3.13259 D153 0.00907 -0.00018 -0.00538 -0.00077 -0.00623 0.00283 D154 -3.12647 -0.00030 -0.01518 0.00524 -0.00992 -3.13639 D155 -3.13799 0.00000 0.00299 -0.00167 0.00119 -3.13680 D156 0.00966 -0.00011 -0.00681 0.00434 -0.00250 0.00716 D157 -0.00996 0.00019 0.00988 -0.00556 0.00432 -0.00564 D158 3.13951 0.00003 0.00069 -0.00060 0.00012 3.13964 D159 3.12548 0.00031 0.01980 -0.01168 0.00809 3.13357 D160 -0.00823 0.00015 0.01060 -0.00672 0.00389 -0.00434 D161 -0.00316 0.00004 -0.00222 0.00383 0.00164 -0.00152 D162 3.12966 0.00023 0.01029 -0.00163 0.00871 3.13837 D163 3.13053 0.00021 0.00700 -0.00115 0.00586 3.13639 D164 -0.01984 0.00040 0.01951 -0.00661 0.01293 -0.00691 D165 0.01742 -0.00027 -0.01013 0.00434 -0.00583 0.01159 D166 3.14153 0.00015 -0.00184 0.00839 0.00649 -3.13517 D167 -3.11558 -0.00043 -0.02244 0.00966 -0.01272 -3.12831 D168 0.00853 -0.00002 -0.01415 0.01372 -0.00041 0.00812 D169 -3.13070 0.00101 -0.00368 0.00275 -0.00075 -3.13145 D170 0.01766 0.00123 -0.01049 0.00953 -0.00090 0.01676 D171 0.02757 -0.00204 -0.02211 0.01198 -0.01016 0.01741 D172 -3.10726 -0.00182 -0.02892 0.01876 -0.01031 -3.11757 D173 3.12315 -0.00095 0.00621 -0.00419 0.00211 3.12526 D174 0.00824 -0.00087 -0.01778 -0.01047 -0.02810 -0.01986 D175 -0.03465 0.00185 0.02419 -0.01307 0.01110 -0.02355 D176 3.13362 0.00192 0.00020 -0.01934 -0.01911 3.11451 D177 -0.00403 0.00077 0.00504 -0.00238 0.00262 -0.00141 D178 -3.13118 0.00035 -0.00703 0.00414 -0.00285 -3.13403 D179 3.13091 0.00053 0.01174 -0.00902 0.00264 3.13355 D180 0.00376 0.00011 -0.00033 -0.00250 -0.00283 0.00093 D181 -0.01262 0.00052 0.01000 -0.00625 0.00370 -0.00892 D182 -3.14076 -0.00020 0.00092 -0.00066 0.00025 -3.14051 D183 3.11424 0.00099 0.02234 -0.01293 0.00940 3.12365 D184 -0.01390 0.00027 0.01326 -0.00735 0.00595 -0.00794 D185 0.00549 -0.00069 -0.00784 0.00515 -0.00266 0.00282 D186 3.13554 -0.00045 0.00940 0.00271 0.01222 -3.13543 D187 3.13365 0.00003 0.00122 -0.00043 0.00076 3.13441 D188 -0.01948 0.00027 0.01846 -0.00287 0.01565 -0.00383 D189 0.01839 -0.00042 -0.00937 0.00464 -0.00467 0.01372 D190 3.13413 -0.00059 0.01382 0.01079 0.02470 -3.12436 D191 -3.11190 -0.00063 -0.02636 0.00699 -0.01930 -3.13120 D192 0.00384 -0.00079 -0.00317 0.01315 0.01008 0.01391 D193 3.06781 0.00248 0.03978 0.03136 0.07142 3.13923 D194 -0.06632 0.00164 0.04679 0.01905 0.06604 -0.00028 D195 0.03802 -0.00140 -0.01792 -0.01958 -0.03747 0.00055 D196 -3.09611 -0.00225 -0.01091 -0.03189 -0.04285 -3.13896 D197 -3.08435 0.00038 -0.02711 -0.02885 -0.05580 -3.14015 D198 0.06238 -0.00048 -0.02712 -0.03746 -0.06442 -0.00204 D199 -0.04186 0.00148 0.02164 0.01894 0.04067 -0.00120 D200 3.10487 0.00062 0.02163 0.01032 0.03204 3.13691 D201 -0.01250 0.00050 0.00750 0.00528 0.01284 0.00034 D202 3.13862 0.00005 0.00220 0.00287 0.00509 -3.13948 D203 3.12175 0.00132 0.00065 0.01740 0.01814 3.13989 D204 -0.01032 0.00088 -0.00465 0.01499 0.01039 0.00008 D205 -0.01032 0.00031 -0.00031 0.01004 0.00971 -0.00061 D206 -3.13740 -0.00024 -0.00699 0.00301 -0.00399 -3.14139 D207 3.12164 0.00076 0.00506 0.01246 0.01754 3.13919 D208 -0.00544 0.00021 -0.00162 0.00543 0.00385 -0.00159 D209 0.00637 -0.00025 0.00416 -0.01054 -0.00640 -0.00003 D210 -3.11798 -0.00051 -0.01246 -0.00962 -0.02203 -3.14001 D211 3.13358 0.00028 0.01072 -0.00354 0.00717 3.14075 D212 0.00923 0.00002 -0.00590 -0.00261 -0.00846 0.00077 D213 0.02036 -0.00065 -0.01521 -0.00426 -0.01941 0.00095 D214 -3.12630 0.00020 -0.01523 0.00421 -0.01087 -3.13717 D215 -3.13827 -0.00041 0.00121 -0.00518 -0.00397 3.14095 D216 -0.00174 0.00044 0.00118 0.00329 0.00457 0.00283 Item Value Threshold Converged? Maximum Force 0.055463 0.000450 NO RMS Force 0.007909 0.000300 NO Maximum Displacement 1.779845 0.001800 NO RMS Displacement 0.312782 0.001200 NO Predicted change in Energy=-3.067082D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C43H30O Framework group C1[X(C43H30O)] Deg. of freedom 216 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 -1.213704 0.066786 0.775263 2 6 0 -0.793746 -1.182747 -0.037107 3 6 0 0.561584 -1.275778 -0.021119 4 6 0 1.136975 -0.104163 0.821604 5 6 0 0.735216 1.220353 0.108476 6 6 0 -0.616312 1.318229 0.087750 7 6 0 -1.360243 2.452598 -0.524162 8 6 0 -2.042485 2.285078 -1.740110 9 6 0 -2.738696 3.347194 -2.319072 10 6 0 -2.760342 4.595167 -1.693155 11 6 0 -2.078672 4.775128 -0.487810 12 6 0 -1.384878 3.713053 0.092619 13 1 0 -0.859370 3.853532 1.032553 14 1 0 -2.084153 5.745754 0.001516 15 1 0 -3.300281 5.423290 -2.144486 16 1 0 -3.261415 3.199055 -3.260619 17 1 0 -2.025646 1.316289 -2.234096 18 6 0 1.681324 2.221976 -0.439058 19 6 0 2.581306 2.907861 0.394182 20 6 0 3.448083 3.865039 -0.130538 21 6 0 3.442209 4.146884 -1.498508 22 6 0 2.557824 3.467838 -2.337502 23 6 0 1.684130 2.514888 -1.812291 24 1 0 0.995632 1.991808 -2.469179 25 1 0 2.545736 3.677447 -3.404122 26 1 0 4.122000 4.890259 -1.906701 27 1 0 4.129158 4.392303 0.532548 28 1 0 2.595149 2.693198 1.458377 29 6 0 -0.048946 -0.054566 1.840526 30 8 0 -0.103919 -0.077658 3.036717 31 6 0 2.564770 -0.245170 1.305872 32 6 0 2.877678 -0.465959 2.656216 33 6 0 4.205655 -0.627790 3.060451 34 6 0 5.241584 -0.573883 2.128512 35 6 0 4.941505 -0.354424 0.782877 36 6 0 3.618055 -0.192092 0.377812 37 1 0 3.400011 -0.024771 -0.672279 38 1 0 5.737296 -0.310224 0.043759 39 1 0 6.273139 -0.702297 2.446572 40 1 0 4.425751 -0.796981 4.111681 41 1 0 2.084446 -0.498401 3.392949 42 6 0 1.394491 -2.277615 -0.725043 43 6 0 1.314723 -2.391437 -2.123920 44 6 0 2.080062 -3.334132 -2.809253 45 6 0 2.938311 -4.184593 -2.109463 46 6 0 3.029230 -4.079325 -0.720261 47 6 0 2.270819 -3.131190 -0.033724 48 1 0 2.354397 -3.054664 1.045966 49 1 0 3.691868 -4.738274 -0.164943 50 1 0 3.533973 -4.920987 -2.642459 51 1 0 2.006332 -3.401632 -3.891797 52 1 0 0.644811 -1.734521 -2.671318 53 6 0 -1.760783 -2.086930 -0.693084 54 6 0 -1.598335 -3.483162 -0.649988 55 6 0 -2.508387 -4.328544 -1.281477 56 6 0 -3.602497 -3.799021 -1.969084 57 6 0 -3.783525 -2.415570 -2.009891 58 6 0 -2.877619 -1.569217 -1.372291 59 1 0 -3.040452 -0.496538 -1.399106 60 1 0 -4.634345 -1.991218 -2.536954 61 1 0 -4.312467 -4.459040 -2.460545 62 1 0 -2.365810 -5.404955 -1.228401 63 1 0 -0.755563 -3.904812 -0.111926 64 6 0 -2.589846 0.030687 1.410330 65 6 0 -3.605327 0.973634 1.211414 66 6 0 -4.842427 0.838699 1.849206 67 6 0 -5.090391 -0.237848 2.697138 68 6 0 -4.086331 -1.186535 2.904593 69 6 0 -2.856171 -1.051779 2.268998 70 1 0 -2.088106 -1.801167 2.438518 71 1 0 -4.260815 -2.034785 3.561569 72 1 0 -6.052963 -0.340347 3.191442 73 1 0 -5.612503 1.585898 1.673744 74 1 0 -3.449684 1.822312 0.558435 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0955973 0.0823585 0.0617232 Standard basis: 6-31G(d) (6D, 7F) There are 720 symmetry adapted cartesian basis functions of A symmetry. There are 720 symmetry adapted basis functions of A symmetry. 720 basis functions, 1352 primitive gaussians, 720 cartesian basis functions 148 alpha electrons 148 beta electrons nuclear repulsion energy 5098.0590564145 Hartrees. NAtoms= 74 NActive= 74 NUniq= 74 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T 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= 720 RedAO= T EigKep= 3.03D-04 NBF= 720 NBsUse= 720 1.00D-06 EigRej= -1.00D+00 NBFU= 720 Lowest energy guess from the checkpoint file: "/scratch/webmo-5066/610412/Gau-6467.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999655 -0.016343 -0.003700 -0.020215 Ang= -3.01 deg. B after Tr= -0.000000 0.000000 0.000000 Rot= 0.991535 0.007995 -0.007599 -0.129372 Ang= 14.92 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1731.81568201 A.U. after 14 cycles NFock= 14 Conv=0.50D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=T 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 0.000842280 0.001464392 -0.001289989 2 6 0.000134441 -0.000839530 0.000323146 3 6 -0.000974212 0.001105848 0.000932448 4 6 0.000939438 -0.000027922 -0.001716839 5 6 0.001004310 0.001197728 -0.001282766 6 6 -0.000593679 -0.001711106 0.000231331 7 6 -0.001348068 0.002106686 0.000439638 8 6 -0.001169553 -0.000354727 -0.000151585 9 6 0.000300660 0.000236253 0.000301219 10 6 0.000243250 -0.000108415 -0.000049939 11 6 0.000026994 -0.000260739 0.000082505 12 6 0.000328595 -0.000249610 0.000340410 13 1 0.000035517 -0.000093669 0.000046152 14 1 -0.000168279 0.000173411 0.000145890 15 1 -0.000054641 0.000118756 0.000019123 16 1 0.000158217 0.000015167 -0.000057484 17 1 0.000504284 -0.000279961 -0.000705374 18 6 0.000754599 0.000251199 0.000937133 19 6 -0.000368717 0.000153310 -0.000254875 20 6 0.000072619 -0.000164013 -0.000110632 21 6 -0.000003093 0.000107495 -0.000057168 22 6 -0.000095344 0.000157516 0.000256281 23 6 0.000276455 -0.000488739 0.000089701 24 1 0.000112656 0.000088673 -0.000034398 25 1 0.000012202 0.000121244 -0.000133553 26 1 -0.000071720 0.000068480 -0.000018789 27 1 -0.000012080 -0.000060022 0.000212603 28 1 -0.000017597 0.000027702 0.000068830 29 6 0.000419576 -0.001723140 -0.000217473 30 8 0.000713216 -0.000207342 0.000874113 31 6 -0.000147263 -0.000238937 -0.000202559 32 6 0.000033045 -0.000447051 -0.000749086 33 6 0.000055652 0.000000696 0.000027617 34 6 -0.000081266 0.000199902 0.000041420 35 6 -0.000066246 -0.000212001 -0.000123938 36 6 0.000168992 -0.000095060 0.000046750 37 1 0.000034269 0.000271868 0.000199475 38 1 -0.000029046 0.000152136 -0.000072151 39 1 -0.000056282 -0.000063566 -0.000044448 40 1 -0.000038932 -0.000146406 -0.000035530 41 1 -0.000282024 0.000076033 0.000322486 42 6 0.000071481 -0.000882365 0.000044558 43 6 0.000082940 -0.000076994 0.000016261 44 6 0.000231965 -0.000138369 0.000029556 45 6 0.000023008 -0.000130225 -0.000256670 46 6 -0.000224560 0.000267834 0.000047984 47 6 -0.000210178 0.000433729 0.000491807 48 1 -0.000234225 -0.000155972 0.000164295 49 1 0.000098950 -0.000249947 -0.000115675 50 1 -0.000071126 0.000015825 -0.000021894 51 1 -0.000074283 0.000233175 0.000027070 52 1 0.000051469 0.000203116 0.000060079 53 6 0.000108227 0.000437739 -0.000419380 54 6 0.000056047 0.000068306 0.000318311 55 6 -0.000005117 0.000205098 -0.000108900 56 6 0.000025114 0.000076096 -0.000135284 57 6 0.000065770 -0.000294336 0.000065145 58 6 -0.000489029 -0.000204878 0.000344705 59 1 -0.000209401 0.000432629 0.000409211 60 1 0.000030459 0.000250746 0.000018159 61 1 0.000070499 -0.000012826 -0.000024189 62 1 0.000045349 -0.000218486 -0.000084349 63 1 -0.000079537 -0.000164339 -0.000050502 64 6 -0.000902876 -0.000205946 0.002094860 65 6 0.000616415 -0.000177161 -0.001053265 66 6 0.000187071 -0.000364793 -0.000138488 67 6 0.000256006 0.000278181 0.000258786 68 6 -0.000598743 0.000002710 -0.000300032 69 6 -0.000307757 -0.000049905 0.000234689 70 1 -0.000463754 -0.000257553 -0.000608930 71 1 0.000011330 -0.000073413 -0.000161070 72 1 0.000010670 -0.000111114 -0.000052522 73 1 0.000015077 0.000155080 0.000090742 74 1 0.000219511 0.000385818 0.000185237 ------------------------------------------------------------------- Cartesian Forces: Max 0.002106686 RMS 0.000473186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003371200 RMS 0.000437440 Search for a local minimum. Step number 18 out of a maximum of 442 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 16 18 DE= -9.12D-04 DEPred=-3.07D-03 R= 2.97D-01 Trust test= 2.97D-01 RLast= 8.90D-01 DXMaxT set to 1.62D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00533 0.00626 0.00798 0.01247 Eigenvalues --- 0.01393 0.01499 0.01611 0.01736 0.01855 Eigenvalues --- 0.01982 0.02099 0.02303 0.02539 0.02622 Eigenvalues --- 0.02760 0.02766 0.02770 0.02782 0.02787 Eigenvalues --- 0.02795 0.02798 0.02801 0.02803 0.02807 Eigenvalues --- 0.02810 0.02815 0.02817 0.02819 0.02820 Eigenvalues --- 0.02822 0.02831 0.02832 0.02837 0.02841 Eigenvalues --- 0.02841 0.02842 0.02845 0.02848 0.02856 Eigenvalues --- 0.02863 0.02863 0.02864 0.02864 0.02864 Eigenvalues --- 0.02865 0.02866 0.02866 0.02867 0.02867 Eigenvalues --- 0.02869 0.02870 0.02871 0.02871 0.02872 Eigenvalues --- 0.02876 0.02876 0.02877 0.02879 0.02879 Eigenvalues --- 0.02880 0.02888 0.02890 0.02903 0.02944 Eigenvalues --- 0.02979 0.04158 0.04341 0.04736 0.06270 Eigenvalues --- 0.08039 0.10442 0.11502 0.14386 0.15591 Eigenvalues --- 0.15788 0.15915 0.15940 0.15988 0.15997 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16007 Eigenvalues --- 0.16023 0.16025 0.16051 0.16059 0.16188 Eigenvalues --- 0.20585 0.20864 0.21829 0.21960 0.21994 Eigenvalues --- 0.21999 0.21999 0.22000 0.22001 0.22003 Eigenvalues --- 0.22006 0.22008 0.22022 0.22050 0.23097 Eigenvalues --- 0.23356 0.23462 0.23525 0.23580 0.23780 Eigenvalues --- 0.24215 0.24875 0.24983 0.25006 0.25076 Eigenvalues --- 0.25378 0.25534 0.25719 0.26442 0.27023 Eigenvalues --- 0.27112 0.29159 0.29187 0.30183 0.31295 Eigenvalues --- 0.32804 0.33155 0.33183 0.33203 0.33215 Eigenvalues --- 0.33223 0.33228 0.33231 0.33236 0.33242 Eigenvalues --- 0.33258 0.33266 0.33281 0.33292 0.33295 Eigenvalues --- 0.33298 0.33306 0.33312 0.33319 0.33333 Eigenvalues --- 0.33345 0.33352 0.33374 0.33392 0.33406 Eigenvalues --- 0.33672 0.33709 0.33885 0.34025 0.35179 Eigenvalues --- 0.37721 0.39311 0.42532 0.44928 0.46737 Eigenvalues --- 0.49934 0.50219 0.50261 0.50265 0.50297 Eigenvalues --- 0.50393 0.50423 0.50470 0.50546 0.50561 Eigenvalues --- 0.50626 0.51315 0.53071 0.54045 0.54296 Eigenvalues --- 0.54466 0.54939 0.55556 0.55687 0.55836 Eigenvalues --- 0.55846 0.55970 0.56208 0.56399 0.56446 Eigenvalues --- 0.56460 0.56494 0.56506 0.56637 0.56658 Eigenvalues --- 0.56684 0.56739 0.56745 0.56837 0.57018 Eigenvalues --- 0.57036 0.57047 0.57135 0.57195 0.58261 Eigenvalues --- 1.00727 RFO step: Lambda=-7.40302058D-04 EMin= 9.66701580D-06 Quartic linear search produced a step of 0.02146. Iteration 1 RMS(Cart)= 0.12762749 RMS(Int)= 0.00544580 Iteration 2 RMS(Cart)= 0.01035415 RMS(Int)= 0.00004523 Iteration 3 RMS(Cart)= 0.00008320 RMS(Int)= 0.00003154 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92611 0.00069 -0.00026 0.01323 0.01295 2.93907 R2 2.92490 -0.00015 -0.00010 -0.00529 -0.00540 2.91950 R3 2.99161 0.00021 0.00013 0.00259 0.00277 2.99438 R4 2.86490 0.00037 -0.00004 0.00367 0.00363 2.86853 R5 2.56741 -0.00012 0.00007 -0.00198 -0.00197 2.56543 R6 2.79207 0.00046 -0.00008 0.00221 0.00213 2.79420 R7 2.93604 0.00170 -0.00017 0.01290 0.01269 2.94873 R8 2.79840 0.00046 -0.00003 0.00279 0.00276 2.80116 R9 2.94234 -0.00089 0.00005 0.00081 0.00088 2.94322 R10 2.95612 -0.00155 0.00003 -0.00537 -0.00532 2.95080 R11 2.86154 -0.00063 -0.00003 0.00337 0.00334 2.86489 R12 2.56101 0.00136 0.00009 0.00099 0.00109 2.56210 R13 2.80175 -0.00000 -0.00005 0.00175 0.00170 2.80344 R14 2.81224 -0.00065 -0.00008 0.00595 0.00587 2.81811 R15 2.65373 0.00037 -0.00000 0.00437 0.00437 2.65810 R16 2.65220 -0.00033 0.00004 -0.00026 -0.00022 2.65199 R17 2.63750 -0.00048 0.00001 -0.00049 -0.00048 2.63703 R18 2.05525 -0.00080 0.00001 0.00001 0.00002 2.05527 R19 2.63864 -0.00015 -0.00001 0.00251 0.00249 2.64113 R20 2.05424 -0.00013 -0.00001 0.00201 0.00200 2.05624 R21 2.63880 -0.00032 0.00004 -0.00209 -0.00205 2.63675 R22 2.05366 -0.00007 -0.00002 0.00175 0.00173 2.05539 R23 2.63632 -0.00013 -0.00004 0.00361 0.00358 2.63990 R24 2.05415 -0.00018 -0.00001 0.00210 0.00209 2.05623 R25 2.05222 -0.00006 -0.00001 0.00062 0.00061 2.05283 R26 2.65551 -0.00017 0.00003 0.00174 0.00177 2.65729 R27 2.65342 0.00014 0.00001 0.00199 0.00200 2.65542 R28 2.63400 0.00003 -0.00002 0.00227 0.00225 2.63625 R29 2.05171 0.00001 -0.00001 0.00015 0.00014 2.05185 R30 2.63941 -0.00020 0.00001 -0.00002 -0.00001 2.63940 R31 2.05412 -0.00014 -0.00001 0.00203 0.00202 2.05614 R32 2.63693 -0.00004 0.00000 0.00120 0.00120 2.63813 R33 2.05394 -0.00009 -0.00001 0.00168 0.00167 2.05560 R34 2.63703 -0.00030 -0.00001 0.00100 0.00099 2.63802 R35 2.05430 -0.00015 -0.00001 0.00199 0.00198 2.05628 R36 2.05202 -0.00013 -0.00001 0.00092 0.00091 2.05293 R37 2.26328 -0.00044 -0.00007 0.00246 0.00239 2.26567 R38 2.65242 -0.00042 0.00001 0.00188 0.00189 2.65431 R39 2.65473 -0.00000 -0.00005 0.00321 0.00316 2.65788 R40 2.64097 -0.00014 -0.00002 0.00152 0.00149 2.64246 R41 2.04671 0.00008 -0.00001 0.00226 0.00225 2.04896 R42 2.63518 -0.00017 0.00003 -0.00032 -0.00028 2.63489 R43 2.05464 -0.00014 -0.00001 0.00170 0.00169 2.05633 R44 2.63814 0.00003 -0.00003 0.00131 0.00128 2.63943 R45 2.05430 -0.00008 -0.00002 0.00199 0.00197 2.05627 R46 2.63341 -0.00013 0.00003 0.00005 0.00008 2.63349 R47 2.05410 -0.00015 -0.00001 0.00183 0.00182 2.05592 R48 2.05123 -0.00022 -0.00001 0.00109 0.00108 2.05231 R49 2.65651 -0.00011 -0.00000 0.00186 0.00186 2.65837 R50 2.65536 0.00018 -0.00005 0.00301 0.00296 2.65832 R51 2.63486 -0.00009 -0.00001 0.00158 0.00157 2.63643 R52 2.05274 -0.00019 0.00000 0.00118 0.00118 2.05392 R53 2.63858 -0.00027 0.00002 0.00027 0.00029 2.63887 R54 2.05442 -0.00017 -0.00001 0.00209 0.00208 2.05650 R55 2.63834 -0.00010 0.00001 -0.00100 -0.00100 2.63734 R56 2.05379 -0.00005 -0.00002 0.00176 0.00174 2.05553 R57 2.63580 -0.00018 0.00000 0.00241 0.00242 2.63821 R58 2.05423 -0.00017 -0.00001 0.00206 0.00206 2.05629 R59 2.05153 -0.00027 0.00002 -0.00129 -0.00127 2.05026 R60 2.65754 0.00015 0.00003 0.00258 0.00261 2.66016 R61 2.65684 0.00025 0.00002 0.00268 0.00270 2.65954 R62 2.63320 -0.00021 -0.00003 0.00163 0.00160 2.63480 R63 2.05065 -0.00017 -0.00002 0.00063 0.00061 2.05126 R64 2.63905 -0.00021 0.00002 0.00012 0.00014 2.63918 R65 2.05434 -0.00018 -0.00001 0.00204 0.00203 2.05637 R66 2.63776 -0.00026 -0.00000 -0.00055 -0.00055 2.63721 R67 2.05382 -0.00007 -0.00002 0.00174 0.00172 2.05554 R68 2.63446 -0.00014 -0.00001 0.00169 0.00168 2.63614 R69 2.05430 -0.00016 -0.00001 0.00209 0.00208 2.05638 R70 2.05092 -0.00057 -0.00002 -0.00250 -0.00252 2.04840 R71 2.64556 0.00005 -0.00010 0.00091 0.00082 2.64638 R72 2.65906 -0.00007 0.00002 0.00305 0.00307 2.66213 R73 2.64251 -0.00037 0.00007 0.00154 0.00161 2.64412 R74 2.04480 -0.00038 0.00001 0.00097 0.00099 2.04579 R75 2.63170 -0.00013 -0.00003 -0.00009 -0.00013 2.63157 R76 2.05460 -0.00013 -0.00001 0.00202 0.00201 2.05661 R77 2.63966 -0.00038 0.00007 0.00078 0.00085 2.64050 R78 2.05397 -0.00005 -0.00002 0.00187 0.00185 2.05582 R79 2.62898 0.00050 -0.00010 0.00055 0.00045 2.62943 R80 2.05415 -0.00013 -0.00001 0.00162 0.00161 2.05576 R81 2.05298 -0.00081 0.00009 0.00184 0.00193 2.05491 A1 1.89098 0.00041 0.00016 -0.00103 -0.00093 1.89005 A2 1.66255 -0.00027 0.00006 -0.00506 -0.00500 1.65755 A3 2.03392 0.00041 0.00028 -0.00080 -0.00073 2.03319 A4 1.64777 -0.00036 0.00003 -0.00030 -0.00023 1.64754 A5 2.15997 -0.00119 0.00026 0.01536 0.01559 2.17555 A6 1.96509 0.00117 -0.00103 -0.01545 -0.01646 1.94863 A7 1.89615 -0.00008 -0.00013 0.00013 -0.00006 1.89609 A8 2.15227 0.00105 0.00001 0.00265 0.00269 2.15496 A9 2.23476 -0.00097 0.00013 -0.00279 -0.00263 2.23213 A10 1.90095 -0.00006 0.00013 -0.00017 -0.00012 1.90083 A11 2.21658 -0.00078 0.00024 -0.00291 -0.00264 2.21394 A12 2.16481 0.00084 -0.00038 0.00277 0.00242 2.16723 A13 1.87287 0.00041 -0.00013 -0.00474 -0.00489 1.86797 A14 1.66739 -0.00033 0.00006 0.00261 0.00266 1.67005 A15 2.04029 0.00068 -0.00046 0.00261 0.00215 2.04244 A16 1.64661 0.00016 -0.00001 -0.00190 -0.00187 1.64474 A17 2.05894 -0.00073 0.00052 0.00651 0.00703 2.06597 A18 2.10536 -0.00018 0.00002 -0.00698 -0.00696 2.09840 A19 1.90262 -0.00014 -0.00005 -0.00146 -0.00154 1.90108 A20 2.18852 -0.00178 0.00031 0.00263 0.00289 2.19141 A21 2.19192 0.00191 -0.00026 -0.00092 -0.00123 2.19069 A22 1.89624 -0.00014 -0.00000 0.00410 0.00406 1.90029 A23 2.22183 -0.00140 0.00006 0.00239 0.00244 2.22428 A24 2.16503 0.00154 -0.00002 -0.00642 -0.00646 2.15857 A25 2.10362 0.00129 -0.00018 0.00660 0.00638 2.10999 A26 2.10906 -0.00097 0.00022 -0.00642 -0.00624 2.10282 A27 2.07046 -0.00033 -0.00003 -0.00032 -0.00038 2.07008 A28 2.10684 0.00011 0.00002 -0.00060 -0.00057 2.10627 A29 2.08521 -0.00003 0.00006 -0.00023 -0.00018 2.08502 A30 2.09113 -0.00008 -0.00008 0.00083 0.00074 2.09188 A31 2.09663 0.00009 0.00001 0.00015 0.00016 2.09678 A32 2.08915 -0.00001 -0.00005 0.00160 0.00155 2.09070 A33 2.09741 -0.00008 0.00004 -0.00175 -0.00171 2.09570 A34 2.08812 -0.00010 -0.00003 0.00095 0.00092 2.08904 A35 2.09740 0.00006 0.00002 -0.00042 -0.00040 2.09701 A36 2.09765 0.00005 0.00000 -0.00053 -0.00053 2.09712 A37 2.09878 0.00007 0.00002 -0.00054 -0.00053 2.09825 A38 2.09577 0.00002 -0.00000 -0.00036 -0.00036 2.09541 A39 2.08864 -0.00009 -0.00002 0.00090 0.00088 2.08952 A40 2.10552 0.00017 0.00001 0.00034 0.00036 2.10588 A41 2.08064 -0.00010 -0.00003 -0.00081 -0.00085 2.07979 A42 2.09702 -0.00007 0.00002 0.00046 0.00047 2.09749 A43 2.11701 -0.00060 0.00010 0.00040 0.00049 2.11750 A44 2.09830 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-0.00005 -0.00030 -0.00035 0.00057 D181 -0.00892 0.00002 -0.00014 -0.00185 -0.00199 -0.01091 D182 -3.14051 0.00001 -0.00001 0.00086 0.00084 -3.13967 D183 3.12365 0.00009 -0.00029 -0.00274 -0.00302 3.12062 D184 -0.00794 0.00008 -0.00016 -0.00003 -0.00019 -0.00814 D185 0.00282 -0.00000 0.00011 0.00236 0.00247 0.00530 D186 -3.13543 0.00011 0.00006 0.00504 0.00510 -3.13033 D187 3.13441 0.00001 -0.00001 -0.00035 -0.00036 3.13406 D188 -0.00383 0.00012 -0.00007 0.00234 0.00227 -0.00157 D189 0.01372 -0.00002 0.00011 0.00111 0.00122 0.01494 D190 -3.12436 0.00015 0.00023 0.01087 0.01111 -3.11325 D191 -3.13120 -0.00013 0.00016 -0.00156 -0.00139 -3.13260 D192 0.01391 0.00004 0.00029 0.00820 0.00849 0.02240 D193 3.13923 0.00025 0.00066 0.01762 0.01842 -3.12554 D194 -0.00028 0.00013 0.00039 0.01871 0.01920 0.01892 D195 0.00055 -0.00008 -0.00041 -0.00305 -0.00346 -0.00290 D196 -3.13896 -0.00020 -0.00068 -0.00197 -0.00267 3.14156 D197 -3.14015 -0.00019 -0.00060 -0.01595 -0.01639 3.12665 D198 -0.00204 -0.00016 -0.00079 -0.02027 -0.02091 -0.02295 D199 -0.00120 0.00010 0.00040 0.00285 0.00322 0.00202 D200 3.13691 0.00013 0.00021 -0.00146 -0.00130 3.13560 D201 0.00034 0.00003 0.00011 0.00135 0.00148 0.00182 D202 -3.13948 -0.00002 0.00006 0.00001 0.00007 -3.13941 D203 3.13989 0.00014 0.00038 0.00029 0.00072 3.14061 D204 0.00008 0.00009 0.00033 -0.00105 -0.00070 -0.00062 D205 -0.00061 0.00002 0.00021 0.00066 0.00086 0.00025 D206 -3.14139 -0.00002 0.00007 -0.00015 -0.00010 -3.14149 D207 3.13919 0.00007 0.00027 0.00202 0.00229 3.14148 D208 -0.00159 0.00002 0.00012 0.00120 0.00134 -0.00026 D209 -0.00003 -0.00000 -0.00023 -0.00087 -0.00111 -0.00114 D210 -3.14001 -0.00009 -0.00020 -0.00115 -0.00133 -3.14134 D211 3.14075 0.00004 -0.00008 -0.00006 -0.00015 3.14060 D212 0.00077 -0.00005 -0.00005 -0.00034 -0.00037 0.00040 D213 0.00095 -0.00006 -0.00008 -0.00092 -0.00097 -0.00002 D214 -3.13717 -0.00009 0.00010 0.00339 0.00355 -3.13361 D215 3.14095 0.00003 -0.00011 -0.00064 -0.00075 3.14019 D216 0.00283 -0.00001 0.00007 0.00366 0.00377 0.00660 Item Value Threshold Converged? Maximum Force 0.003371 0.000450 NO RMS Force 0.000437 0.000300 NO Maximum Displacement 0.617041 0.001800 NO RMS Displacement 0.131700 0.001200 NO Predicted change in Energy=-5.417907D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C43H30O Framework group C1[X(C43H30O)] Deg. of freedom 216 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 -1.221052 0.129639 0.764114 2 6 0 -0.850978 -1.143651 -0.048720 3 6 0 0.498621 -1.289923 -0.035277 4 6 0 1.122090 -0.151212 0.830448 5 6 0 0.787354 1.195155 0.122631 6 6 0 -0.559177 1.348603 0.083770 7 6 0 -1.240384 2.519232 -0.540331 8 6 0 -2.058869 2.359111 -1.673020 9 6 0 -2.680709 3.459984 -2.263517 10 6 0 -2.491856 4.739815 -1.734630 11 6 0 -1.674081 4.912200 -0.617309 12 6 0 -1.050966 3.810894 -0.025375 13 1 0 -0.417706 3.945385 0.846954 14 1 0 -1.516800 5.906931 -0.205287 15 1 0 -2.975459 5.598180 -2.195451 16 1 0 -3.310315 3.319536 -3.139797 17 1 0 -2.202199 1.366341 -2.093427 18 6 0 1.780089 2.153690 -0.421899 19 6 0 2.763455 2.733210 0.399368 20 6 0 3.671181 3.655841 -0.121145 21 6 0 3.622248 4.006751 -1.472168 22 6 0 2.654779 3.433476 -2.299384 23 6 0 1.739748 2.516714 -1.778784 24 1 0 0.985106 2.076021 -2.424145 25 1 0 2.610189 3.699225 -3.353627 26 1 0 4.334069 4.722736 -1.877060 27 1 0 4.418690 4.101978 0.531594 28 1 0 2.811022 2.463176 1.449967 29 6 0 -0.068342 -0.051943 1.836079 30 8 0 -0.140724 -0.107604 3.031539 31 6 0 2.534246 -0.366533 1.338198 32 6 0 2.796801 -0.691196 2.679302 33 6 0 4.105741 -0.924516 3.112392 34 6 0 5.172344 -0.838514 2.218465 35 6 0 4.924323 -0.514858 0.882585 36 6 0 3.620639 -0.281511 0.448962 37 1 0 3.442909 -0.034148 -0.593485 38 1 0 5.746933 -0.445685 0.173956 39 1 0 6.189796 -1.021924 2.557842 40 1 0 4.286183 -1.173745 4.156147 41 1 0 1.977806 -0.748680 3.387520 42 6 0 1.289728 -2.308409 -0.766081 43 6 0 1.189562 -2.391054 -2.166823 44 6 0 1.912447 -3.347210 -2.880695 45 6 0 2.745727 -4.243415 -2.208034 46 6 0 2.855170 -4.173390 -0.818475 47 6 0 2.139950 -3.211611 -0.102593 48 1 0 2.233968 -3.165235 0.977280 49 1 0 3.499417 -4.870214 -0.286093 50 1 0 3.307944 -4.990342 -2.764082 51 1 0 1.825165 -3.391128 -3.964551 52 1 0 0.538045 -1.696712 -2.690975 53 6 0 -1.852324 -2.014166 -0.701291 54 6 0 -1.674936 -3.409582 -0.755615 55 6 0 -2.614758 -4.227354 -1.381708 56 6 0 -3.755761 -3.671449 -1.964425 57 6 0 -3.955566 -2.291586 -1.904254 58 6 0 -3.019307 -1.473043 -1.272278 59 1 0 -3.201251 -0.406253 -1.210361 60 1 0 -4.846414 -1.849424 -2.345891 61 1 0 -4.489159 -4.310616 -2.451032 62 1 0 -2.459616 -5.304143 -1.406217 63 1 0 -0.795552 -3.851559 -0.297784 64 6 0 -2.592876 0.143288 1.413824 65 6 0 -3.494081 1.215069 1.429382 66 6 0 -4.726249 1.104610 2.083096 67 6 0 -5.083192 -0.073106 2.734874 68 6 0 -4.194048 -1.150991 2.730707 69 6 0 -2.969568 -1.039867 2.079254 70 1 0 -2.291230 -1.889761 2.078234 71 1 0 -4.454856 -2.079446 3.234085 72 1 0 -6.042568 -0.153503 3.241481 73 1 0 -5.407081 1.953639 2.076606 74 1 0 -3.254225 2.147063 0.933554 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0949636 0.0824416 0.0617168 Standard basis: 6-31G(d) (6D, 7F) There are 720 symmetry adapted cartesian basis functions of A symmetry. There are 720 symmetry adapted basis functions of A symmetry. 720 basis functions, 1352 primitive gaussians, 720 cartesian basis functions 148 alpha electrons 148 beta electrons nuclear repulsion energy 5097.0096584217 Hartrees. NAtoms= 74 NActive= 74 NUniq= 74 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T 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= 720 RedAO= T EigKep= 3.06D-04 NBF= 720 NBsUse= 720 1.00D-06 EigRej= -1.00D+00 NBFU= 720 Initial guess from the checkpoint file: "/scratch/webmo-5066/610412/Gau-6467.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999734 -0.005694 -0.000278 0.022365 Ang= -2.65 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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= 2001 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1731.81510971 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=T 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 0.002055835 0.003077587 0.000714595 2 6 -0.002343353 -0.001576495 -0.001891340 3 6 0.001568361 0.001646197 0.000112414 4 6 0.001105546 -0.001730368 -0.001494316 5 6 0.002903182 0.000384870 0.000056024 6 6 -0.003183235 -0.003847123 -0.003259098 7 6 -0.001966465 0.003282371 0.002234121 8 6 -0.000716918 0.001347594 -0.000541858 9 6 0.000345530 -0.000127665 -0.000134567 10 6 -0.000662894 -0.000956653 0.000532949 11 6 0.001233271 0.001046898 0.000301115 12 6 -0.001157926 -0.000449948 -0.001523284 13 1 -0.000240367 -0.000468417 0.000038794 14 1 -0.000308023 0.000366038 0.000863750 15 1 0.000127370 0.000523546 0.000415359 16 1 0.000667521 0.000580593 -0.000139242 17 1 0.000409710 -0.000290171 -0.000848337 18 6 0.000172293 0.000708649 0.000738288 19 6 -0.000162451 -0.000637862 -0.000960195 20 6 -0.000121649 0.000325809 -0.000157285 21 6 0.000267198 -0.000288418 -0.000127448 22 6 -0.000506584 0.000062160 0.000452131 23 6 0.001197015 -0.000570620 0.000363152 24 1 0.000667536 -0.000001473 -0.000230006 25 1 0.000049012 0.000868955 -0.000182431 26 1 -0.000483231 0.000431542 0.000182127 27 1 -0.000712961 -0.000097925 0.000550117 28 1 -0.000124610 -0.000451809 -0.000225911 29 6 -0.001185701 0.002712321 0.002178734 30 8 0.000200580 -0.003163039 0.000641873 31 6 0.000183399 -0.000300737 0.000222322 32 6 -0.000132039 -0.000097203 -0.000486445 33 6 -0.000465647 0.000077315 -0.000274100 34 6 0.000745724 -0.000134246 0.000215215 35 6 0.000257641 0.000188936 0.000160989 36 6 -0.001434994 0.000235939 0.001106278 37 1 0.000167755 0.000944262 0.000503934 38 1 -0.000558014 0.000514155 -0.000340865 39 1 -0.000714460 -0.000182364 -0.000187861 40 1 -0.000267973 -0.000741588 0.000085277 41 1 0.000494269 -0.000565087 0.000592962 42 6 0.001496262 -0.000317265 0.000110377 43 6 0.000860118 -0.000411917 -0.000079264 44 6 -0.000284965 -0.000365546 -0.000579085 45 6 0.000114110 -0.000488047 0.000665215 46 6 -0.000093704 0.000741019 -0.000659809 47 6 -0.000456411 -0.000639258 0.000380786 48 1 0.000059560 0.000106557 -0.000141018 49 1 -0.000398109 -0.000597362 -0.000651021 50 1 -0.000245289 0.000137630 -0.000579173 51 1 0.000068761 0.000827813 -0.000505557 52 1 0.000375904 0.000318872 0.000506502 53 6 -0.000054080 -0.000458792 -0.000129552 54 6 -0.000600185 0.000229857 0.000709622 55 6 0.000677111 0.000535338 -0.000214982 56 6 -0.000687506 0.000069281 0.000396655 57 6 0.000288357 -0.000468200 -0.000459004 58 6 -0.000278059 -0.000267834 0.001589409 59 1 -0.000181570 -0.000185427 -0.000117538 60 1 0.000842053 0.000540593 0.000101999 61 1 0.000554083 -0.000006522 -0.000358319 62 1 0.000271353 -0.000438069 -0.000821271 63 1 -0.001085996 -0.000202878 0.000032478 64 6 -0.002189744 -0.000185198 0.003905916 65 6 0.001791310 -0.000730982 -0.000447652 66 6 0.000164183 -0.000653536 -0.000721518 67 6 -0.000283059 0.000449722 0.000214363 68 6 -0.000077178 -0.000111787 -0.000629238 69 6 0.000084326 0.000891995 -0.000886920 70 1 -0.000580843 0.000140043 -0.001584540 71 1 0.000346367 -0.000597993 -0.000387587 72 1 0.000524347 -0.000457091 0.000210393 73 1 0.000469138 0.000261254 0.000712317 74 1 0.001140104 -0.000312797 0.000159083 ------------------------------------------------------------------- Cartesian Forces: Max 0.003905916 RMS 0.000969078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010409630 RMS 0.001172107 Search for a local minimum. Step number 19 out of a maximum of 442 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 18 DE= 5.72D-04 DEPred=-5.42D-04 R=-1.06D+00 Trust test=-1.06D+00 RLast= 6.59D-01 DXMaxT set to 8.11D-01 ITU= -1 0 0 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00035 0.00232 0.00631 0.00747 0.01023 Eigenvalues --- 0.01405 0.01451 0.01569 0.01744 0.01930 Eigenvalues --- 0.02005 0.02118 0.02220 0.02515 0.02632 Eigenvalues --- 0.02698 0.02768 0.02771 0.02774 0.02784 Eigenvalues --- 0.02793 0.02799 0.02803 0.02804 0.02806 Eigenvalues --- 0.02809 0.02813 0.02816 0.02819 0.02820 Eigenvalues --- 0.02821 0.02827 0.02832 0.02838 0.02841 Eigenvalues --- 0.02842 0.02845 0.02845 0.02850 0.02856 Eigenvalues --- 0.02862 0.02863 0.02863 0.02864 0.02864 Eigenvalues --- 0.02865 0.02866 0.02866 0.02867 0.02867 Eigenvalues --- 0.02867 0.02871 0.02871 0.02872 0.02875 Eigenvalues --- 0.02875 0.02876 0.02876 0.02879 0.02879 Eigenvalues --- 0.02880 0.02888 0.02889 0.02892 0.02925 Eigenvalues --- 0.02986 0.03485 0.04255 0.04662 0.06270 Eigenvalues --- 0.08470 0.10600 0.11297 0.14530 0.15579 Eigenvalues --- 0.15778 0.15910 0.15946 0.15970 0.15994 Eigenvalues --- 0.15997 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16005 Eigenvalues --- 0.16020 0.16025 0.16043 0.16072 0.16185 Eigenvalues --- 0.19722 0.21078 0.21380 0.21874 0.21974 Eigenvalues --- 0.21997 0.21999 0.21999 0.22000 0.22003 Eigenvalues --- 0.22005 0.22008 0.22019 0.22032 0.22063 Eigenvalues --- 0.23358 0.23417 0.23471 0.23538 0.23770 Eigenvalues --- 0.23817 0.24327 0.24889 0.24985 0.25009 Eigenvalues --- 0.25231 0.25392 0.25840 0.26127 0.26744 Eigenvalues --- 0.27263 0.28117 0.29409 0.29579 0.30391 Eigenvalues --- 0.32971 0.33151 0.33185 0.33203 0.33217 Eigenvalues --- 0.33223 0.33230 0.33232 0.33236 0.33242 Eigenvalues --- 0.33258 0.33272 0.33281 0.33292 0.33297 Eigenvalues --- 0.33299 0.33303 0.33311 0.33318 0.33319 Eigenvalues --- 0.33344 0.33354 0.33375 0.33391 0.33407 Eigenvalues --- 0.33466 0.33685 0.33715 0.33921 0.34828 Eigenvalues --- 0.38179 0.39913 0.43865 0.44759 0.46399 Eigenvalues --- 0.50085 0.50214 0.50260 0.50269 0.50314 Eigenvalues --- 0.50406 0.50428 0.50442 0.50518 0.50550 Eigenvalues --- 0.50906 0.51287 0.53434 0.53975 0.54293 Eigenvalues --- 0.54720 0.55054 0.55556 0.55687 0.55830 Eigenvalues --- 0.55854 0.55967 0.56166 0.56403 0.56446 Eigenvalues --- 0.56458 0.56482 0.56495 0.56638 0.56660 Eigenvalues --- 0.56683 0.56740 0.56752 0.56824 0.57002 Eigenvalues --- 0.57028 0.57049 0.57131 0.57193 0.58238 Eigenvalues --- 1.00830 RFO step: Lambda=-4.18177799D-03 EMin= 3.47117792D-04 Quartic linear search produced a step of -0.65786. Iteration 1 RMS(Cart)= 0.28409714 RMS(Int)= 0.00930749 Iteration 2 RMS(Cart)= 0.02853330 RMS(Int)= 0.00059704 Iteration 3 RMS(Cart)= 0.00024906 RMS(Int)= 0.00059371 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00059371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93907 0.00022 -0.00852 0.00404 -0.00393 2.93514 R2 2.91950 -0.00304 0.00355 0.01293 0.01616 2.93566 R3 2.99438 -0.00080 -0.00182 -0.00492 -0.00624 2.98814 R4 2.86853 -0.00193 -0.00239 0.00930 0.00691 2.87544 R5 2.56543 0.00191 0.00130 -0.00578 -0.00514 2.56029 R6 2.79420 0.00066 -0.00140 -0.00043 -0.00183 2.79237 R7 2.94873 -0.00299 -0.00835 0.03436 0.02501 2.97374 R8 2.80116 -0.00080 -0.00181 0.00113 -0.00069 2.80047 R9 2.94322 0.00161 -0.00058 -0.03995 -0.03992 2.90330 R10 2.95080 -0.00098 0.00350 -0.02220 -0.01884 2.93196 R11 2.86489 -0.00136 -0.00220 -0.01443 -0.01663 2.84826 R12 2.56210 0.00358 -0.00072 0.01869 0.01842 2.58052 R13 2.80344 -0.00019 -0.00112 -0.00427 -0.00538 2.79806 R14 2.81811 -0.00309 -0.00386 -0.02522 -0.02908 2.78903 R15 2.65810 -0.00129 -0.00287 0.00848 0.00572 2.66383 R16 2.65199 0.00011 0.00014 -0.00126 -0.00107 2.65092 R17 2.63703 -0.00091 0.00031 -0.00723 -0.00685 2.63017 R18 2.05527 -0.00096 -0.00001 -0.01837 -0.01838 2.03689 R19 2.64113 -0.00104 -0.00164 -0.00284 -0.00453 2.63660 R20 2.05624 -0.00088 -0.00132 -0.00470 -0.00602 2.05022 R21 2.63675 0.00028 0.00135 -0.00325 -0.00201 2.63473 R22 2.05539 -0.00066 -0.00114 -0.00391 -0.00505 2.05034 R23 2.63990 -0.00176 -0.00235 -0.00530 -0.00772 2.63218 R24 2.05623 -0.00094 -0.00137 -0.00551 -0.00688 2.04936 R25 2.05283 -0.00047 -0.00040 -0.00295 -0.00335 2.04947 R26 2.65729 -0.00044 -0.00117 -0.00268 -0.00384 2.65345 R27 2.65542 -0.00016 -0.00132 0.00233 0.00102 2.65644 R28 2.63625 -0.00090 -0.00148 -0.00086 -0.00234 2.63392 R29 2.05185 -0.00042 -0.00009 -0.00108 -0.00117 2.05068 R30 2.63940 -0.00046 0.00001 -0.00282 -0.00281 2.63658 R31 2.05614 -0.00088 -0.00133 -0.00453 -0.00585 2.05028 R32 2.63813 -0.00054 -0.00079 -0.00020 -0.00100 2.63713 R33 2.05560 -0.00067 -0.00110 -0.00426 -0.00535 2.05025 R34 2.63802 -0.00120 -0.00065 -0.00557 -0.00622 2.63180 R35 2.05628 -0.00088 -0.00130 -0.00492 -0.00623 2.05005 R36 2.05293 -0.00067 -0.00060 -0.00322 -0.00381 2.04911 R37 2.26567 -0.00312 -0.00157 -0.00214 -0.00372 2.26196 R38 2.65431 -0.00101 -0.00125 -0.00431 -0.00554 2.64877 R39 2.65788 -0.00122 -0.00208 -0.00186 -0.00392 2.65397 R40 2.64246 -0.00083 -0.00098 -0.00202 -0.00301 2.63945 R41 2.04896 -0.00092 -0.00148 -0.00334 -0.00482 2.04414 R42 2.63489 -0.00027 0.00019 -0.00254 -0.00237 2.63252 R43 2.05633 -0.00079 -0.00111 -0.00492 -0.00603 2.05030 R44 2.63943 -0.00063 -0.00085 -0.00119 -0.00205 2.63738 R45 2.05627 -0.00076 -0.00130 -0.00366 -0.00496 2.05131 R46 2.63349 -0.00026 -0.00005 -0.00154 -0.00159 2.63190 R47 2.05592 -0.00083 -0.00120 -0.00501 -0.00621 2.04971 R48 2.05231 -0.00085 -0.00071 -0.00587 -0.00658 2.04573 R49 2.65837 -0.00066 -0.00122 -0.00423 -0.00546 2.65291 R50 2.65832 -0.00124 -0.00195 0.00027 -0.00169 2.65663 R51 2.63643 -0.00127 -0.00103 -0.00129 -0.00232 2.63411 R52 2.05392 -0.00067 -0.00078 -0.00420 -0.00497 2.04894 R53 2.63887 -0.00032 -0.00019 -0.00370 -0.00388 2.63499 R54 2.05650 -0.00095 -0.00137 -0.00531 -0.00667 2.04982 R55 2.63734 0.00016 0.00066 -0.00106 -0.00039 2.63695 R56 2.05553 -0.00064 -0.00114 -0.00348 -0.00463 2.05090 R57 2.63821 -0.00119 -0.00159 -0.00324 -0.00483 2.63338 R58 2.05629 -0.00094 -0.00135 -0.00526 -0.00661 2.04967 R59 2.05026 0.00017 0.00084 -0.00421 -0.00338 2.04688 R60 2.66016 0.00020 -0.00172 0.00154 -0.00018 2.65997 R61 2.65954 -0.00039 -0.00178 0.00433 0.00257 2.66211 R62 2.63480 -0.00128 -0.00106 -0.00345 -0.00452 2.63028 R63 2.05126 -0.00096 -0.00040 -0.00503 -0.00544 2.04583 R64 2.63918 -0.00031 -0.00009 -0.00310 -0.00320 2.63598 R65 2.05637 -0.00093 -0.00134 -0.00538 -0.00672 2.04965 R66 2.63721 -0.00034 0.00036 -0.00353 -0.00317 2.63404 R67 2.05554 -0.00066 -0.00113 -0.00402 -0.00515 2.05039 R68 2.63614 -0.00110 -0.00110 -0.00319 -0.00428 2.63186 R69 2.05638 -0.00097 -0.00137 -0.00522 -0.00659 2.04979 R70 2.04840 0.00018 0.00166 -0.01291 -0.01125 2.03715 R71 2.64638 -0.00143 -0.00054 0.00256 0.00211 2.64849 R72 2.66213 -0.00104 -0.00202 -0.00582 -0.00772 2.65441 R73 2.64412 -0.00112 -0.00106 -0.00492 -0.00597 2.63815 R74 2.04579 0.00046 -0.00065 -0.01170 -0.01235 2.03344 R75 2.63157 -0.00020 0.00009 -0.00121 -0.00122 2.63035 R76 2.05661 -0.00089 -0.00132 -0.00481 -0.00614 2.05048 R77 2.64050 -0.00025 -0.00056 -0.00507 -0.00574 2.63477 R78 2.05582 -0.00072 -0.00122 -0.00325 -0.00447 2.05136 R79 2.62943 -0.00018 -0.00029 0.00546 0.00516 2.63459 R80 2.05576 -0.00078 -0.00106 -0.00453 -0.00559 2.05017 R81 2.05491 -0.00155 -0.00127 -0.01325 -0.01452 2.04039 A1 1.89005 0.00065 0.00061 0.03158 0.03220 1.92225 A2 1.65755 -0.00019 0.00329 -0.01196 -0.00924 1.64831 A3 2.03319 0.00374 0.00048 0.02310 0.02160 2.05479 A4 1.64754 0.00127 0.00015 -0.02240 -0.02085 1.62669 A5 2.17555 -0.00548 -0.01025 -0.07301 -0.08176 2.09379 A6 1.94863 0.00091 0.01083 0.06444 0.07425 2.02288 A7 1.89609 -0.00113 0.00004 -0.01006 -0.01077 1.88532 A8 2.15496 0.00114 -0.00177 0.03767 0.03430 2.18926 A9 2.23213 -0.00001 0.00173 -0.02793 -0.02732 2.20482 A10 1.90083 0.00055 0.00008 0.00769 0.00689 1.90772 A11 2.21394 0.00301 0.00173 -0.00659 -0.00440 2.20954 A12 2.16723 -0.00359 -0.00159 -0.00103 -0.00221 2.16502 A13 1.86797 0.00032 0.00322 0.01639 0.01962 1.88759 A14 1.67005 0.00004 -0.00175 -0.00339 -0.00494 1.66511 A15 2.04244 -0.00123 -0.00141 0.02344 0.02229 2.06473 A16 1.64474 0.00004 0.00123 -0.00684 -0.00599 1.63875 A17 2.06597 0.00067 -0.00462 -0.02295 -0.02793 2.03804 A18 2.09840 0.00032 0.00458 -0.00763 -0.00328 2.09512 A19 1.90108 -0.00106 0.00101 -0.00872 -0.00708 1.89400 A20 2.19141 -0.00034 -0.00190 -0.03906 -0.04165 2.14975 A21 2.19069 0.00140 0.00081 0.04780 0.04780 2.23850 A22 1.90029 -0.00030 -0.00267 0.00691 0.00242 1.90271 A23 2.22428 -0.00681 -0.00161 -0.03371 -0.03692 2.18736 A24 2.15857 0.00712 0.00425 0.02784 0.02997 2.18853 A25 2.10999 -0.00047 -0.00420 0.02054 0.01584 2.12583 A26 2.10282 0.00071 0.00411 -0.00885 -0.00521 2.09761 A27 2.07008 -0.00023 0.00025 -0.01307 -0.01288 2.05720 A28 2.10627 0.00024 0.00038 0.00532 0.00545 2.11172 A29 2.08502 -0.00003 0.00012 -0.00094 -0.00148 2.08355 A30 2.09188 -0.00022 -0.00049 -0.00469 -0.00583 2.08604 A31 2.09678 0.00015 -0.00010 0.00437 0.00437 2.10115 A32 2.09070 -0.00024 -0.00102 -0.00667 -0.00775 2.08295 A33 2.09570 0.00009 0.00112 0.00230 0.00337 2.09907 A34 2.08904 -0.00032 -0.00061 -0.00795 -0.00863 2.08041 A35 2.09701 0.00009 0.00026 0.00585 0.00615 2.10316 A36 2.09712 0.00023 0.00035 0.00208 0.00247 2.09959 A37 2.09825 0.00008 0.00035 0.00515 0.00540 2.10365 A38 2.09541 0.00019 0.00024 0.00407 0.00434 2.09975 A39 2.08952 -0.00027 -0.00058 -0.00920 -0.00975 2.07978 A40 2.10588 0.00008 -0.00024 0.00593 0.00575 2.11163 A41 2.07979 0.00014 0.00056 -0.00309 -0.00259 2.07720 A42 2.09749 -0.00022 -0.00031 -0.00277 -0.00315 2.09435 A43 2.11750 -0.00010 -0.00032 -0.01863 -0.01903 2.09847 A44 2.09688 0.00063 0.00094 0.01726 0.01812 2.11500 A45 2.06869 -0.00054 -0.00057 0.00164 0.00101 2.06970 A46 2.10561 0.00019 0.00042 -0.00242 -0.00199 2.10362 A47 2.08662 0.00000 -0.00030 -0.00212 -0.00243 2.08420 A48 2.09093 -0.00020 -0.00012 0.00453 0.00440 2.09533 A49 2.09934 0.00015 0.00030 0.00194 0.00223 2.10157 A50 2.08790 -0.00022 -0.00096 -0.00322 -0.00419 2.08371 A51 2.09594 0.00008 0.00067 0.00129 0.00195 2.09789 A52 2.08779 -0.00023 -0.00070 -0.00103 -0.00174 2.08605 A53 2.09727 0.00016 0.00055 -0.00085 -0.00029 2.09697 A54 2.09812 0.00007 0.00015 0.00188 0.00203 2.10015 A55 2.09781 0.00005 -0.00009 0.00136 0.00126 2.09907 A56 2.09693 0.00007 0.00073 0.00143 0.00217 2.09910 A57 2.08845 -0.00012 -0.00064 -0.00280 -0.00343 2.08502 A58 2.10709 0.00037 0.00065 -0.00148 -0.00083 2.10626 A59 2.08148 0.00002 0.00082 -0.00266 -0.00184 2.07964 A60 2.09461 -0.00039 -0.00147 0.00414 0.00266 2.09727 A61 1.69733 0.00036 -0.00284 0.01284 0.00926 1.70659 A62 2.26003 0.00022 0.00327 0.01333 0.01454 2.27457 A63 2.32570 -0.00057 -0.00044 -0.02796 -0.02958 2.29612 A64 2.12554 -0.00007 0.00449 -0.01996 -0.01560 2.10994 A65 2.09342 -0.00018 -0.00530 0.01603 0.01061 2.10403 A66 2.06377 0.00024 0.00083 0.00465 0.00543 2.06920 A67 2.10512 0.00001 -0.00072 -0.00144 -0.00214 2.10299 A68 2.08830 -0.00001 0.00087 -0.00539 -0.00455 2.08375 A69 2.08968 0.00000 -0.00015 0.00694 0.00676 2.09644 A70 2.10273 0.00011 0.00070 -0.00081 -0.00011 2.10262 A71 2.08348 -0.00010 -0.00036 -0.00023 -0.00060 2.08288 A72 2.09698 -0.00001 -0.00034 0.00103 0.00070 2.09767 A73 2.08477 -0.00035 -0.00081 0.00089 0.00006 2.08483 A74 2.10008 0.00015 -0.00007 0.00002 -0.00004 2.10004 A75 2.09833 0.00019 0.00088 -0.00091 -0.00002 2.09831 A76 2.09731 0.00010 0.00008 0.00109 0.00118 2.09849 A77 2.09837 0.00002 0.00077 -0.00173 -0.00097 2.09740 A78 2.08750 -0.00012 -0.00085 0.00063 -0.00022 2.08728 A79 2.11267 -0.00011 -0.00009 -0.00440 -0.00447 2.10819 A80 2.08774 0.00016 0.00007 0.00207 0.00208 2.08982 A81 2.08277 -0.00005 0.00002 0.00228 0.00225 2.08502 A82 2.08665 0.00019 0.00197 -0.00386 -0.00187 2.08478 A83 2.13080 -0.00055 -0.00257 0.00231 -0.00024 2.13056 A84 2.06571 0.00037 0.00061 0.00147 0.00204 2.06775 A85 2.10932 0.00000 -0.00012 0.00019 0.00004 2.10936 A86 2.07755 0.00022 0.00161 -0.00400 -0.00237 2.07518 A87 2.09631 -0.00022 -0.00149 0.00381 0.00233 2.09864 A88 2.09735 -0.00004 0.00023 -0.00044 -0.00023 2.09712 A89 2.08946 -0.00015 -0.00116 -0.00264 -0.00380 2.08566 A90 2.09638 0.00019 0.00092 0.00310 0.00401 2.10039 A91 2.08771 -0.00028 -0.00107 -0.00012 -0.00121 2.08650 A92 2.09773 0.00013 0.00070 -0.00025 0.00042 2.09815 A93 2.09774 0.00016 0.00036 0.00040 0.00073 2.09848 A94 2.10011 0.00009 0.00050 0.00168 0.00217 2.10228 A95 2.09605 0.00012 0.00066 0.00116 0.00181 2.09786 A96 2.08702 -0.00021 -0.00116 -0.00283 -0.00400 2.08302 A97 2.10610 -0.00013 -0.00018 -0.00261 -0.00283 2.10327 A98 2.08792 0.00001 0.00009 -0.00215 -0.00206 2.08586 A99 2.08913 0.00013 0.00011 0.00481 0.00493 2.09406 A100 2.11214 0.00073 0.00237 -0.02854 -0.02621 2.08593 A101 2.11091 -0.00004 -0.00396 0.04108 0.03707 2.14798 A102 2.06005 -0.00069 0.00163 -0.01274 -0.01109 2.04896 A103 2.11040 0.00028 -0.00060 0.00582 0.00522 2.11561 A104 2.08223 0.00039 0.00095 -0.00220 -0.00126 2.08098 A105 2.09054 -0.00067 -0.00035 -0.00359 -0.00395 2.08660 A106 2.09971 0.00024 0.00013 0.00345 0.00357 2.10328 A107 2.08793 -0.00035 -0.00110 -0.00618 -0.00728 2.08065 A108 2.09550 0.00011 0.00097 0.00279 0.00375 2.09925 A109 2.08581 -0.00041 -0.00056 -0.00543 -0.00598 2.07983 A110 2.09856 0.00022 0.00043 0.00226 0.00269 2.10125 A111 2.09874 0.00019 0.00015 0.00314 0.00329 2.10203 A112 2.09858 0.00018 0.00034 0.00218 0.00251 2.10109 A113 2.09609 0.00014 0.00084 0.00221 0.00297 2.09906 A114 2.08850 -0.00032 -0.00117 -0.00450 -0.00573 2.08276 A115 2.11147 0.00040 -0.00086 0.00646 0.00557 2.11703 A116 2.08795 0.00002 0.00050 -0.00043 -0.00005 2.08790 A117 2.08369 -0.00042 0.00041 -0.00643 -0.00615 2.07754 A118 2.20584 -0.01041 -0.00842 -0.07431 -0.08333 2.12251 A119 2.02225 0.00945 0.00694 0.07486 0.08046 2.10271 A120 2.05495 0.00094 0.00157 -0.00198 -0.00092 2.05403 A121 2.10770 0.00038 0.00033 0.00512 0.00559 2.11329 A122 2.10739 -0.00122 -0.00117 -0.01253 -0.01386 2.09353 A123 2.06809 0.00085 0.00084 0.00745 0.00816 2.07626 A124 2.10732 -0.00060 -0.00102 -0.00337 -0.00438 2.10295 A125 2.07891 0.00028 0.00011 0.00526 0.00535 2.08426 A126 2.09695 0.00032 0.00091 -0.00189 -0.00100 2.09595 A127 2.08047 -0.00001 -0.00033 0.00020 -0.00024 2.08023 A128 2.10191 -0.00006 0.00075 -0.00331 -0.00252 2.09939 A129 2.10080 0.00007 -0.00042 0.00311 0.00272 2.10352 A130 2.09413 0.00046 0.00167 0.00308 0.00472 2.09885 A131 2.09953 -0.00013 -0.00005 -0.00404 -0.00415 2.09537 A132 2.08953 -0.00033 -0.00161 0.00098 -0.00068 2.08885 A133 2.12180 -0.00117 -0.00221 -0.00312 -0.00515 2.11665 A134 2.08194 0.00090 0.00218 -0.00416 -0.00216 2.07977 A135 2.07943 0.00027 0.00005 0.00741 0.00724 2.08666 D1 1.06381 0.00176 0.00970 -0.08268 -0.07237 0.99144 D2 -2.08159 0.00199 0.00988 -0.16632 -0.15729 -2.23888 D3 -0.61702 0.00039 0.00834 -0.05874 -0.05062 -0.66764 D4 2.52077 0.00062 0.00851 -0.14239 -0.13554 2.38522 D5 -2.66254 -0.00188 -0.00658 -0.13521 -0.14140 -2.80394 D6 0.47524 -0.00166 -0.00640 -0.21885 -0.22632 0.24892 D7 -1.08993 -0.00054 0.00444 -0.01529 -0.00997 -1.09990 D8 2.04140 0.00013 0.00185 0.09797 0.09862 2.14002 D9 0.59808 -0.00023 0.00804 -0.03195 -0.02387 0.57421 D10 -2.55378 0.00045 0.00546 0.08130 0.08472 -2.46906 D11 2.69584 -0.00065 0.01727 -0.00224 0.01639 2.71223 D12 -0.45602 0.00002 0.01468 0.11102 0.12498 -0.33104 D13 0.94239 0.00026 -0.00254 0.02969 0.02704 0.96943 D14 -2.18385 -0.00070 -0.02332 0.14138 0.11974 -2.06411 D15 -0.95695 -0.00052 -0.00354 0.00176 -0.00219 -0.95914 D16 2.20000 -0.00148 -0.02433 0.11345 0.09052 2.29051 D17 3.05568 0.00469 0.00357 0.07155 0.07478 3.13047 D18 -0.07056 0.00373 -0.01722 0.18323 0.16749 0.09693 D19 -2.37883 0.00103 0.14249 -0.08238 0.06070 -2.31813 D20 0.78141 0.00221 0.12833 0.01072 0.13942 0.92083 D21 0.07203 -0.00021 0.12832 -0.09762 0.03178 0.10381 D22 -3.05091 0.00096 0.11416 -0.00453 0.11049 -2.94042 D23 2.02678 -0.00147 0.13093 -0.12240 0.00718 2.03397 D24 -1.09616 -0.00030 0.11677 -0.02931 0.08590 -1.01026 D25 0.03427 -0.00047 -0.01324 0.08125 0.06827 0.10254 D26 -3.05657 0.00036 -0.01840 0.07963 0.06190 -2.99467 D27 -3.10329 -0.00072 -0.01342 0.16948 0.15398 -2.94931 D28 0.08905 0.00011 -0.01858 0.16786 0.14761 0.23666 D29 -2.51125 0.00057 0.06666 -0.05709 0.00964 -2.50161 D30 0.61669 0.00071 0.07074 -0.07498 -0.00424 0.61246 D31 0.62577 0.00084 0.06686 -0.15744 -0.09057 0.53520 D32 -2.52948 0.00098 0.07095 -0.17532 -0.10445 -2.63392 D33 -1.10509 0.00033 0.00976 -0.05805 -0.04783 -1.15292 D34 0.57406 0.00042 0.01092 -0.06416 -0.05322 0.52084 D35 2.81201 0.00019 0.01458 -0.06371 -0.04900 2.76301 D36 1.98742 -0.00025 0.01485 -0.05669 -0.04174 1.94568 D37 -2.61662 -0.00015 0.01601 -0.06280 -0.04713 -2.66375 D38 -0.37867 -0.00038 0.01967 -0.06235 -0.04292 -0.42159 D39 1.01013 0.00020 0.00845 0.16501 0.17320 1.18333 D40 -2.12385 -0.00010 0.00507 0.17588 0.18069 -1.94316 D41 -2.07342 0.00100 0.00249 0.16296 0.16571 -1.90771 D42 1.07578 0.00069 -0.00089 0.17384 0.17320 1.24899 D43 1.08151 0.00038 0.00343 -0.04162 -0.03850 1.04301 D44 -2.05915 0.00018 -0.00768 -0.07556 -0.08243 -2.14158 D45 -0.61623 0.00029 0.00450 -0.03774 -0.03350 -0.64973 D46 2.52629 0.00009 -0.00660 -0.07169 -0.07743 2.44886 D47 -2.84784 -0.00048 0.00027 -0.01136 -0.01164 -2.85948 D48 0.29468 -0.00068 -0.01084 -0.04530 -0.05556 0.23911 D49 -0.92400 -0.00069 -0.00328 0.01974 0.01621 -0.90779 D50 2.20133 0.00034 0.01869 -0.09800 -0.07763 2.12370 D51 0.95407 -0.00035 -0.00006 0.03507 0.03475 0.98882 D52 -2.20379 0.00068 0.02191 -0.08267 -0.05909 -2.26288 D53 -3.12150 0.00069 -0.00258 -0.00341 -0.00661 -3.12811 D54 0.00382 0.00172 0.01940 -0.12115 -0.10045 -0.09663 D55 -1.83319 -0.00063 -0.04469 -0.08272 -0.12764 -1.96083 D56 1.27526 -0.00113 -0.04364 -0.05650 -0.10043 1.17482 D57 2.17290 -0.00048 -0.04303 -0.10989 -0.15278 2.02012 D58 -1.00184 -0.00098 -0.04198 -0.08367 -0.12557 -1.12741 D59 0.17761 -0.00140 -0.04461 -0.07323 -0.11766 0.05995 D60 -2.99713 -0.00190 -0.04355 -0.04701 -0.09045 -3.08758 D61 0.00523 -0.00003 -0.00734 0.04180 0.03490 0.04013 D62 -3.12657 -0.00057 -0.00481 -0.06582 -0.07330 3.08332 D63 -3.13729 0.00017 0.00379 0.07566 0.08166 -3.05562 D64 0.01410 -0.00037 0.00632 -0.03196 -0.02653 -0.01244 D65 -1.02324 -0.00132 -0.04357 -0.04120 -0.08443 -1.10768 D66 2.13520 -0.00124 -0.04702 -0.06086 -0.10753 2.02767 D67 2.11942 -0.00155 -0.05648 -0.08061 -0.13744 1.98198 D68 -1.00532 -0.00147 -0.05993 -0.10027 -0.16054 -1.16585 D69 -1.12032 -0.00011 -0.09427 -0.06898 -0.16351 -1.28383 D70 2.04762 -0.00052 -0.10455 -0.00713 -0.11159 1.93603 D71 2.00960 0.00060 -0.09727 0.05961 -0.03775 1.97185 D72 -1.10564 0.00019 -0.10755 0.12146 0.01417 -1.09147 D73 -3.12743 -0.00000 -0.00752 0.05108 0.04372 -3.08371 D74 0.00857 -0.00031 -0.00444 -0.01236 -0.01676 -0.00819 D75 -0.01170 0.00042 0.00259 -0.00958 -0.00694 -0.01865 D76 3.12429 0.00011 0.00567 -0.07303 -0.06742 3.05687 D77 3.12762 0.00008 0.00588 -0.03357 -0.02738 3.10024 D78 -0.02190 0.00022 0.00840 -0.02316 -0.01447 -0.03638 D79 0.01178 -0.00032 -0.00414 0.02638 0.02211 0.03389 D80 -3.13774 -0.00018 -0.00162 0.03680 0.03501 -3.10273 D81 0.00344 -0.00025 -0.00002 -0.01471 -0.01471 -0.01127 D82 3.14086 -0.00019 0.00073 -0.01610 -0.01537 3.12549 D83 -3.13253 0.00006 -0.00311 0.04897 0.04584 -3.08669 D84 0.00489 0.00013 -0.00236 0.04758 0.04518 0.05007 D85 0.00495 -0.00003 -0.00106 0.02247 0.02134 0.02629 D86 3.14028 0.00014 -0.00077 0.02019 0.01937 -3.12353 D87 -3.13246 -0.00009 -0.00181 0.02388 0.02204 -3.11042 D88 0.00287 0.00008 -0.00152 0.02160 0.02007 0.02294 D89 -0.00487 0.00013 -0.00047 -0.00576 -0.00627 -0.01114 D90 3.13339 0.00018 -0.00024 0.00005 -0.00015 3.13324 D91 -3.14020 -0.00004 -0.00076 -0.00349 -0.00431 3.13867 D92 -0.00194 0.00001 -0.00053 0.00232 0.00181 -0.00014 D93 -0.00361 0.00005 0.00312 -0.01900 -0.01584 -0.01945 D94 -3.13720 -0.00009 0.00058 -0.02952 -0.02887 3.11712 D95 3.14130 0.00000 0.00289 -0.02481 -0.02191 3.11939 D96 0.00772 -0.00015 0.00034 -0.03533 -0.03495 -0.02723 D97 -3.11631 0.00002 -0.00281 -0.01301 -0.01560 -3.13192 D98 0.01862 -0.00009 -0.00325 -0.01505 -0.01811 0.00051 D99 0.00869 -0.00005 0.00059 0.00649 0.00706 0.01576 D100 -3.13956 -0.00016 0.00016 0.00446 0.00456 -3.13500 D101 3.12400 -0.00002 0.00213 0.00617 0.00854 3.13254 D102 -0.01669 -0.00008 0.00232 0.01150 0.01401 -0.00268 D103 -0.00121 0.00006 -0.00122 -0.01274 -0.01398 -0.01519 D104 3.14129 -0.00000 -0.00103 -0.00741 -0.00852 3.13277 D105 -0.01081 0.00001 0.00009 0.00315 0.00328 -0.00753 D106 3.13038 0.00004 -0.00026 0.01064 0.01037 3.14075 D107 3.13745 0.00012 0.00052 0.00522 0.00583 -3.13990 D108 -0.00454 0.00015 0.00018 0.01271 0.01292 0.00838 D109 0.00527 0.00001 -0.00015 -0.00670 -0.00687 -0.00161 D110 -3.13640 -0.00001 -0.00014 -0.00315 -0.00332 -3.13972 D111 -3.13592 -0.00002 0.00019 -0.01422 -0.01402 3.13324 D112 0.00560 -0.00004 0.00020 -0.01068 -0.01047 -0.00487 D113 0.00220 0.00000 -0.00048 0.00051 -0.00001 0.00219 D114 -3.13946 -0.00004 0.00003 -0.00187 -0.00183 -3.14129 D115 -3.13933 0.00002 -0.00049 -0.00304 -0.00356 3.14029 D116 0.00221 -0.00002 0.00002 -0.00542 -0.00539 -0.00318 D117 -0.00421 -0.00004 0.00118 0.00935 0.01057 0.00636 D118 3.13647 0.00003 0.00099 0.00398 0.00504 3.14151 D119 3.13745 0.00000 0.00067 0.01172 0.01238 -3.13336 D120 -0.00506 0.00007 0.00048 0.00634 0.00685 0.00179 D121 3.10739 -0.00008 0.00213 0.01625 0.01822 3.12561 D122 -0.04808 -0.00013 0.00211 0.02507 0.02702 -0.02105 D123 -0.00160 0.00041 0.00120 -0.00976 -0.00856 -0.01016 D124 3.12612 0.00036 0.00118 -0.00094 0.00024 3.12636 D125 -3.10763 0.00014 -0.00215 -0.02142 -0.02380 -3.13143 D126 0.02964 -0.00008 -0.00120 -0.03668 -0.03808 -0.00844 D127 0.00198 -0.00034 -0.00106 0.00340 0.00238 0.00436 D128 3.13925 -0.00056 -0.00012 -0.01186 -0.01190 3.12735 D129 -0.00008 -0.00020 -0.00069 0.00866 0.00794 0.00786 D130 3.14063 -0.00014 0.00004 0.00421 0.00425 -3.13831 D131 -3.12779 -0.00014 -0.00068 -0.00006 -0.00084 -3.12863 D132 0.01292 -0.00009 0.00005 -0.00452 -0.00453 0.00840 D133 0.00142 -0.00010 -0.00001 -0.00096 -0.00096 0.00046 D134 -3.14010 0.00005 0.00048 -0.00433 -0.00384 3.13925 D135 -3.13928 -0.00016 -0.00074 0.00353 0.00276 -3.13652 D136 0.00239 -0.00001 -0.00025 0.00016 -0.00012 0.00227 D137 -0.00104 0.00017 0.00016 -0.00539 -0.00522 -0.00626 D138 -3.14012 0.00019 -0.00056 -0.00197 -0.00256 3.14051 D139 3.14048 0.00002 -0.00033 -0.00202 -0.00234 3.13813 D140 0.00140 0.00004 -0.00106 0.00140 0.00032 0.00172 D141 -0.00068 0.00006 0.00039 0.00415 0.00451 0.00383 D142 -3.13796 0.00027 -0.00055 0.01937 0.01875 -3.11921 D143 3.13842 0.00004 0.00111 0.00075 0.00186 3.14027 D144 0.00113 0.00025 0.00017 0.01597 0.01610 0.01723 D145 -3.13128 -0.00014 -0.00062 -0.00816 -0.00877 -3.14005 D146 0.01036 -0.00020 -0.00193 -0.00844 -0.01036 0.00000 D147 0.00299 0.00014 0.00263 -0.01863 -0.01601 -0.01302 D148 -3.13855 0.00008 0.00132 -0.01891 -0.01759 3.12704 D149 3.12338 0.00020 0.00106 0.01123 0.01228 3.13566 D150 -0.00915 0.00013 -0.00151 0.00545 0.00396 -0.00519 D151 -0.01069 -0.00010 -0.00229 0.02200 0.01972 0.00902 D152 3.13996 -0.00017 -0.00485 0.01622 0.01140 -3.13182 D153 0.00457 -0.00009 -0.00114 0.00278 0.00162 0.00619 D154 -3.13582 -0.00011 -0.00038 -0.00556 -0.00593 3.14144 D155 -3.13707 -0.00003 0.00018 0.00307 0.00323 -3.13384 D156 0.00573 -0.00005 0.00094 -0.00528 -0.00432 0.00140 D157 -0.00451 -0.00001 -0.00074 0.01009 0.00935 0.00484 D158 3.13943 0.00001 0.00014 -0.00410 -0.00395 3.13548 D159 3.13587 0.00002 -0.00151 0.01847 0.01696 -3.13036 D160 -0.00337 0.00004 -0.00064 0.00428 0.00366 0.00029 D161 -0.00317 0.00005 0.00108 -0.00673 -0.00563 -0.00880 D162 3.13772 0.00013 0.00043 0.00297 0.00344 3.14115 D163 3.13608 0.00003 0.00021 0.00746 0.00767 -3.13944 D164 -0.00623 0.00011 -0.00045 0.01716 0.01674 0.01051 D165 0.01090 0.00000 0.00045 -0.00958 -0.00912 0.00178 D166 -3.13976 0.00007 0.00302 -0.00384 -0.00081 -3.14056 D167 -3.12998 -0.00007 0.00110 -0.01924 -0.01811 3.13509 D168 0.00254 -0.00001 0.00367 -0.01349 -0.00980 -0.00726 D169 -3.13175 0.00004 0.00020 -0.00231 -0.00187 -3.13362 D170 0.01566 0.00015 0.00072 -0.00861 -0.00769 0.00797 D171 0.02311 -0.00010 -0.00375 0.01466 0.01085 0.03396 D172 -3.11267 0.00001 -0.00322 0.00835 0.00503 -3.10764 D173 3.12608 -0.00009 -0.00054 0.00802 0.00769 3.13377 D174 -0.02895 -0.00006 0.00598 -0.02598 -0.01987 -0.04881 D175 -0.02877 0.00006 0.00343 -0.00948 -0.00603 -0.03481 D176 3.09939 0.00008 0.00995 -0.04348 -0.03359 3.06580 D177 -0.00360 0.00007 0.00144 -0.01030 -0.00884 -0.01244 D178 -3.13518 -0.00002 0.00075 -0.01773 -0.01696 3.13105 D179 3.13215 -0.00004 0.00092 -0.00395 -0.00298 3.12917 D180 0.00057 -0.00013 0.00023 -0.01139 -0.01111 -0.01054 D181 -0.01091 0.00000 0.00131 0.00013 0.00141 -0.00950 D182 -3.13967 -0.00004 -0.00055 0.00247 0.00190 -3.13777 D183 3.12062 0.00009 0.00199 0.00754 0.00956 3.13018 D184 -0.00814 0.00004 0.00013 0.00988 0.01004 0.00191 D185 0.00530 -0.00005 -0.00163 0.00503 0.00338 0.00868 D186 -3.13033 0.00004 -0.00336 0.02570 0.02240 -3.10793 D187 3.13406 0.00000 0.00024 0.00269 0.00289 3.13694 D188 -0.00157 0.00009 -0.00149 0.02335 0.02191 0.02034 D189 0.01494 0.00002 -0.00081 -0.00010 -0.00086 0.01408 D190 -3.11325 -0.00000 -0.00731 0.03377 0.02650 -3.08676 D191 -3.13260 -0.00006 0.00092 -0.02065 -0.01967 3.13092 D192 0.02240 -0.00009 -0.00558 0.01322 0.00768 0.03008 D193 -3.12554 0.00061 -0.01212 0.06506 0.04935 -3.07618 D194 0.01892 0.00046 -0.01263 0.04550 0.03010 0.04903 D195 -0.00290 -0.00050 0.00227 -0.02888 -0.02645 -0.02935 D196 3.14156 -0.00066 0.00176 -0.04844 -0.04569 3.09586 D197 3.12665 -0.00075 0.01078 -0.05934 -0.05218 3.07447 D198 -0.02295 -0.00042 0.01376 -0.03972 -0.02901 -0.05196 D199 0.00202 0.00046 -0.00212 0.02624 0.02449 0.02651 D200 3.13560 0.00078 0.00086 0.04587 0.04766 -3.09992 D201 0.00182 0.00019 -0.00098 0.01281 0.01121 0.01303 D202 -3.13941 0.00008 -0.00004 0.00385 0.00379 -3.13562 D203 3.14061 0.00034 -0.00047 0.03191 0.03023 -3.11234 D204 -0.00062 0.00023 0.00046 0.02294 0.02282 0.02220 D205 0.00025 0.00018 -0.00057 0.00706 0.00686 0.00711 D206 -3.14149 -0.00006 0.00006 -0.00290 -0.00250 3.13920 D207 3.14148 0.00030 -0.00151 0.01612 0.01433 -3.12737 D208 -0.00026 0.00006 -0.00088 0.00616 0.00497 0.00471 D209 -0.00114 -0.00023 0.00073 -0.00983 -0.00882 -0.00996 D210 -3.14134 -0.00035 0.00087 -0.02698 -0.02649 3.11535 D211 3.14060 0.00001 0.00010 0.00012 0.00057 3.14117 D212 0.00040 -0.00011 0.00025 -0.01703 -0.01710 -0.01671 D213 -0.00002 -0.00009 0.00064 -0.00714 -0.00721 -0.00723 D214 -3.13361 -0.00042 -0.00234 -0.02669 -0.03042 3.11915 D215 3.14019 0.00002 0.00050 0.00990 0.01039 -3.13260 D216 0.00660 -0.00031 -0.00248 -0.00964 -0.01282 -0.00622 Item Value Threshold Converged? Maximum Force 0.010410 0.000450 NO RMS Force 0.001172 0.000300 NO Maximum Displacement 1.481633 0.001800 NO RMS Displacement 0.299763 0.001200 NO Predicted change in Energy=-3.970462D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C43H30O Framework group C1[X(C43H30O)] Deg. of freedom 216 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 -1.251684 0.134034 0.638168 2 6 0 -0.886605 -1.213101 -0.043304 3 6 0 0.463362 -1.327873 -0.048509 4 6 0 1.090025 -0.134955 0.764245 5 6 0 0.795507 1.168087 0.005472 6 6 0 -0.558332 1.311998 -0.100064 7 6 0 -1.250791 2.469093 -0.699973 8 6 0 -1.988195 2.355237 -1.895943 9 6 0 -2.577627 3.470846 -2.483454 10 6 0 -2.459548 4.727198 -1.888229 11 6 0 -1.717523 4.856963 -0.714999 12 6 0 -1.111429 3.745294 -0.134503 13 1 0 -0.517333 3.859823 0.765580 14 1 0 -1.607527 5.826353 -0.241434 15 1 0 -2.932330 5.595214 -2.335701 16 1 0 -3.126598 3.355086 -3.412059 17 1 0 -2.044635 1.400754 -2.393524 18 6 0 1.854575 2.096026 -0.452442 19 6 0 2.676577 2.746920 0.481515 20 6 0 3.667812 3.630447 0.057800 21 6 0 3.862881 3.873557 -1.302157 22 6 0 3.058592 3.223546 -2.239201 23 6 0 2.066454 2.340433 -1.820448 24 1 0 1.442406 1.836315 -2.549992 25 1 0 3.199947 3.403371 -3.299654 26 1 0 4.636876 4.560808 -1.627305 27 1 0 4.291934 4.123896 0.795447 28 1 0 2.528845 2.563317 1.540791 29 6 0 -0.112677 0.031476 1.730189 30 8 0 -0.186641 -0.026298 2.923480 31 6 0 2.483213 -0.299639 1.315296 32 6 0 2.706117 -0.376847 2.696969 33 6 0 3.998599 -0.548569 3.197851 34 6 0 5.086068 -0.636232 2.331609 35 6 0 4.875216 -0.550502 0.954654 36 6 0 3.587044 -0.386205 0.451319 37 1 0 3.435444 -0.342128 -0.619662 38 1 0 5.713604 -0.616298 0.269624 39 1 0 6.089785 -0.767507 2.723579 40 1 0 4.149362 -0.609002 4.270597 41 1 0 1.867246 -0.297444 3.375273 42 6 0 1.259301 -2.363837 -0.748097 43 6 0 1.293565 -2.377152 -2.151474 44 6 0 2.031097 -3.339245 -2.839526 45 6 0 2.742629 -4.311084 -2.137003 46 6 0 2.706148 -4.316774 -0.742077 47 6 0 1.973699 -3.353672 -0.050801 48 1 0 1.951451 -3.364674 1.032077 49 1 0 3.255328 -5.068129 -0.185022 50 1 0 3.312587 -5.064046 -2.671840 51 1 0 2.041976 -3.329093 -3.924143 52 1 0 0.733964 -1.625175 -2.696438 53 6 0 -1.853866 -2.236642 -0.490794 54 6 0 -1.529654 -3.600348 -0.362252 55 6 0 -2.410199 -4.593721 -0.780806 56 6 0 -3.648758 -4.257745 -1.327469 57 6 0 -3.999726 -2.913432 -1.439388 58 6 0 -3.120011 -1.918460 -1.020093 59 1 0 -3.433591 -0.888227 -1.069045 60 1 0 -4.970839 -2.632832 -1.832815 61 1 0 -4.335183 -5.033724 -1.649872 62 1 0 -2.123067 -5.634338 -0.675478 63 1 0 -0.577166 -3.878798 0.070487 64 6 0 -2.668351 0.298076 1.168700 65 6 0 -3.422984 1.449186 0.904627 66 6 0 -4.691835 1.622409 1.460473 67 6 0 -5.230419 0.656597 2.305796 68 6 0 -4.483487 -0.483766 2.598411 69 6 0 -3.217895 -0.656978 2.039864 70 1 0 -2.640608 -1.534309 2.290541 71 1 0 -4.879446 -1.233903 3.274817 72 1 0 -6.216451 0.795717 2.737956 73 1 0 -5.254939 2.521703 1.233423 74 1 0 -3.019243 2.223790 0.276244 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0948349 0.0838183 0.0601439 Standard basis: 6-31G(d) (6D, 7F) There are 720 symmetry adapted cartesian basis functions of A symmetry. There are 720 symmetry adapted basis functions of A symmetry. 720 basis functions, 1352 primitive gaussians, 720 cartesian basis functions 148 alpha electrons 148 beta electrons nuclear repulsion energy 5095.2941097304 Hartrees. NAtoms= 74 NActive= 74 NUniq= 74 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T 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= 720 RedAO= T EigKep= 3.00D-04 NBF= 720 NBsUse= 720 1.00D-06 EigRej= -1.00D+00 NBFU= 720 Lowest energy guess from the checkpoint file: "/scratch/webmo-5066/610412/Gau-6467.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999146 0.027594 0.014331 0.027221 Ang= 4.74 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999323 0.033734 0.013796 0.005075 Ang= 4.22 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1731.80334137 A.U. after 14 cycles NFock= 14 Conv=0.53D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=T 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 -0.001542704 0.000222044 0.000451310 2 6 -0.001713560 -0.001017977 -0.004068410 3 6 0.008423259 0.001478384 -0.002309486 4 6 -0.004326951 -0.005234034 0.003063352 5 6 -0.010178058 -0.004797719 -0.002345014 6 6 0.005234096 0.002871602 0.002879043 7 6 0.007004058 -0.017516800 -0.000891708 8 6 0.008343180 -0.000782093 -0.001688779 9 6 -0.001170768 0.000350322 0.000231162 10 6 0.000196916 0.001144024 -0.000088937 11 6 -0.000371971 0.000727939 -0.001337917 12 6 0.002623963 -0.000906074 0.000829863 13 1 -0.000094719 0.001225445 -0.000622412 14 1 0.000539146 -0.000706549 -0.001659164 15 1 -0.000314210 -0.000924638 -0.000492823 16 1 -0.001116097 -0.000948908 0.000072558 17 1 -0.003625590 0.001783436 0.005949039 18 6 -0.001982776 -0.003581496 -0.000599329 19 6 -0.000595994 -0.001604983 -0.001159668 20 6 -0.000152450 0.000906877 0.000305503 21 6 -0.000802560 0.000390577 0.000692671 22 6 0.000917064 -0.000382685 -0.000374946 23 6 -0.001641074 0.003525175 -0.001379975 24 1 -0.001085893 -0.000641140 0.000505653 25 1 0.000305549 -0.001460090 0.000276822 26 1 0.000769637 -0.000894365 -0.000333793 27 1 0.000939550 0.000198280 -0.000977160 28 1 0.000609274 0.000114218 -0.000110616 29 6 -0.006368706 0.011556258 0.012855771 30 8 -0.003821986 0.001562268 -0.007996699 31 6 0.000071668 0.002963943 0.003387525 32 6 0.002669100 0.000758897 0.000874425 33 6 -0.000246074 -0.000962002 -0.000528147 34 6 0.000078356 -0.000173336 -0.000318416 35 6 -0.000676889 0.000414197 0.000049593 36 6 -0.000782119 0.002372396 0.001623585 37 1 -0.000454997 -0.002000591 -0.000150790 38 1 0.000835041 -0.001036123 0.000683772 39 1 0.001036776 0.000227815 0.000244058 40 1 0.000606707 0.001346935 -0.000316461 41 1 0.001037610 0.000775371 0.000761940 42 6 0.002427021 0.002531342 0.000404222 43 6 0.000670667 0.000834011 -0.001099131 44 6 -0.000358433 0.000462777 -0.000281848 45 6 -0.000726479 0.000058671 0.000276755 46 6 0.000609613 0.000601117 -0.000670539 47 6 0.001777129 -0.003670952 -0.001265820 48 1 0.000867680 0.001738812 -0.000977786 49 1 0.000473307 0.000919320 0.001318010 50 1 0.000565749 -0.000257762 0.000799992 51 1 -0.000023539 -0.001348561 0.000756526 52 1 -0.000635357 -0.001188146 -0.000578269 53 6 -0.002892104 -0.001602449 0.000448043 54 6 -0.000930056 -0.000205750 0.000712961 55 6 0.000703167 -0.000248579 0.000091081 56 6 0.000542833 -0.000239565 -0.000007176 57 6 0.000387909 0.000932822 -0.000547225 58 6 0.003130139 0.001126601 0.000529228 59 1 -0.000003921 -0.003964938 -0.003732670 60 1 -0.001226099 -0.000948955 -0.000166820 61 1 -0.000952077 0.000084692 0.000725858 62 1 -0.000201577 0.001027614 0.001370654 63 1 -0.001248491 0.000770256 0.000696540 64 6 0.006254334 0.000021165 -0.007103620 65 6 -0.004835999 0.005142746 -0.001219484 66 6 -0.000237703 0.000452303 0.001265163 67 6 -0.000480574 -0.000301458 -0.000301537 68 6 0.001729074 -0.000576616 0.000807447 69 6 0.001534844 -0.001597092 -0.000430610 70 1 0.001173040 0.002234053 0.003648653 71 1 -0.000256453 0.000940677 0.001111997 72 1 -0.000722533 0.000848955 -0.000202442 73 1 -0.000363159 -0.000816911 -0.001148264 74 1 -0.005926757 0.004895001 -0.001216885 ------------------------------------------------------------------- Cartesian Forces: Max 0.017516800 RMS 0.002776032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038482204 RMS 0.004361568 Search for a local minimum. Step number 20 out of a maximum of 442 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Iteration 1 RMS(Cart)= 0.28358684 RMS(Int)= 0.00919612 Iteration 2 RMS(Cart)= 0.02775876 RMS(Int)= 0.00006397 Iteration 3 RMS(Cart)= 0.00023490 RMS(Int)= 0.00000001 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Update second derivatives using D2CorX and points 19 18 DE= 5.72D-04 DEPred=-3.97D-03 R=-1.44D-01 Trust test=-1.44D-01 RLast= 6.59D-01 DXMaxT set to 4.05D-01 ITU= -1 -1 0 0 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.65786. Iteration 1 RMS(Cart)= 0.08667922 RMS(Int)= 0.00245350 Iteration 2 RMS(Cart)= 0.00425913 RMS(Int)= 0.00013024 Iteration 3 RMS(Cart)= 0.00001164 RMS(Int)= 0.00013012 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93907 0.00022 -0.00852 0.00000 -0.01242 2.92664 R2 2.91950 -0.00304 0.00355 0.00000 0.01975 2.93925 R3 2.99438 -0.00080 -0.00182 0.00000 -0.00822 2.98616 R4 2.86853 -0.00193 -0.00239 0.00000 0.00452 2.87305 R5 2.56543 0.00191 0.00130 0.00000 -0.00396 2.56147 R6 2.79420 0.00066 -0.00140 0.00000 -0.00323 2.79097 R7 2.94873 -0.00299 -0.00835 0.00000 0.01656 2.96530 R8 2.80116 -0.00080 -0.00181 0.00000 -0.00250 2.79866 R9 2.94322 0.00161 -0.00058 0.00000 -0.04040 2.90282 R10 2.95080 -0.00098 0.00350 0.00000 -0.01534 2.93546 R11 2.86489 -0.00136 -0.00220 0.00000 -0.01883 2.84606 R12 2.56210 0.00358 -0.00072 0.00000 0.01792 2.58001 R13 2.80344 -0.00019 -0.00112 0.00000 -0.00650 2.79694 R14 2.81811 -0.00309 -0.00386 0.00000 -0.03294 2.78517 R15 2.65810 -0.00129 -0.00287 0.00000 0.00282 2.66093 R16 2.65199 0.00011 0.00014 0.00000 -0.00094 2.65105 R17 2.63703 -0.00091 0.00031 0.00000 -0.00655 2.63048 R18 2.05527 -0.00096 -0.00001 0.00000 -0.01839 2.03687 R19 2.64113 -0.00104 -0.00164 0.00000 -0.00615 2.63498 R20 2.05624 -0.00088 -0.00132 0.00000 -0.00733 2.04891 R21 2.63675 0.00028 0.00135 0.00000 -0.00064 2.63611 R22 2.05539 -0.00066 -0.00114 0.00000 -0.00620 2.04920 R23 2.63990 -0.00176 -0.00235 0.00000 -0.01006 2.62983 R24 2.05623 -0.00094 -0.00137 0.00000 -0.00825 2.04798 R25 2.05283 -0.00047 -0.00040 0.00000 -0.00375 2.04908 R26 2.65729 -0.00044 -0.00117 0.00000 -0.00500 2.65229 R27 2.65542 -0.00016 -0.00132 0.00000 -0.00029 2.65512 R28 2.63625 -0.00090 -0.00148 0.00000 -0.00382 2.63243 R29 2.05185 -0.00042 -0.00009 0.00000 -0.00126 2.05059 R30 2.63940 -0.00046 0.00001 0.00000 -0.00281 2.63659 R31 2.05614 -0.00088 -0.00133 0.00000 -0.00718 2.04896 R32 2.63813 -0.00054 -0.00079 0.00000 -0.00180 2.63634 R33 2.05560 -0.00067 -0.00110 0.00000 -0.00645 2.04915 R34 2.63802 -0.00120 -0.00065 0.00000 -0.00687 2.63115 R35 2.05628 -0.00088 -0.00130 0.00000 -0.00753 2.04875 R36 2.05293 -0.00067 -0.00060 0.00000 -0.00441 2.04852 R37 2.26567 -0.00312 -0.00157 0.00000 -0.00529 2.26038 R38 2.65431 -0.00101 -0.00125 0.00000 -0.00679 2.64752 R39 2.65788 -0.00122 -0.00208 0.00000 -0.00600 2.65189 R40 2.64246 -0.00083 -0.00098 0.00000 -0.00399 2.63847 R41 2.04896 -0.00092 -0.00148 0.00000 -0.00630 2.04266 R42 2.63489 -0.00027 0.00019 0.00000 -0.00218 2.63271 R43 2.05633 -0.00079 -0.00111 0.00000 -0.00714 2.04919 R44 2.63943 -0.00063 -0.00085 0.00000 -0.00290 2.63653 R45 2.05627 -0.00076 -0.00130 0.00000 -0.00625 2.05001 R46 2.63349 -0.00026 -0.00005 0.00000 -0.00165 2.63184 R47 2.05592 -0.00083 -0.00120 0.00000 -0.00741 2.04851 R48 2.05231 -0.00085 -0.00071 0.00000 -0.00729 2.04502 R49 2.65837 -0.00066 -0.00122 0.00000 -0.00668 2.65169 R50 2.65832 -0.00124 -0.00195 0.00000 -0.00363 2.65469 R51 2.63643 -0.00127 -0.00103 0.00000 -0.00335 2.63308 R52 2.05392 -0.00067 -0.00078 0.00000 -0.00575 2.04817 R53 2.63887 -0.00032 -0.00019 0.00000 -0.00407 2.63480 R54 2.05650 -0.00095 -0.00137 0.00000 -0.00804 2.04845 R55 2.63734 0.00016 0.00066 0.00000 0.00026 2.63760 R56 2.05553 -0.00064 -0.00114 0.00000 -0.00577 2.04976 R57 2.63821 -0.00119 -0.00159 0.00000 -0.00642 2.63179 R58 2.05629 -0.00094 -0.00135 0.00000 -0.00797 2.04832 R59 2.05026 0.00017 0.00084 0.00000 -0.00254 2.04772 R60 2.66016 0.00020 -0.00172 0.00000 -0.00190 2.65825 R61 2.65954 -0.00039 -0.00178 0.00000 0.00078 2.66033 R62 2.63480 -0.00128 -0.00106 0.00000 -0.00557 2.62923 R63 2.05126 -0.00096 -0.00040 0.00000 -0.00584 2.04542 R64 2.63918 -0.00031 -0.00009 0.00000 -0.00328 2.63590 R65 2.05637 -0.00093 -0.00134 0.00000 -0.00805 2.04832 R66 2.63721 -0.00034 0.00036 0.00000 -0.00281 2.63440 R67 2.05554 -0.00066 -0.00113 0.00000 -0.00629 2.04926 R68 2.63614 -0.00110 -0.00110 0.00000 -0.00539 2.63075 R69 2.05638 -0.00097 -0.00137 0.00000 -0.00796 2.04842 R70 2.04840 0.00018 0.00166 0.00000 -0.00959 2.03880 R71 2.64638 -0.00143 -0.00054 0.00000 0.00154 2.64792 R72 2.66213 -0.00104 -0.00202 0.00000 -0.00978 2.65235 R73 2.64412 -0.00112 -0.00106 0.00000 -0.00703 2.63709 R74 2.04579 0.00046 -0.00065 0.00000 -0.01300 2.03279 R75 2.63157 -0.00020 0.00009 0.00000 -0.00110 2.63047 R76 2.05661 -0.00089 -0.00132 0.00000 -0.00746 2.04915 R77 2.64050 -0.00025 -0.00056 0.00000 -0.00625 2.63425 R78 2.05582 -0.00072 -0.00122 0.00000 -0.00569 2.05014 R79 2.62943 -0.00018 -0.00029 0.00000 0.00487 2.63430 R80 2.05576 -0.00078 -0.00106 0.00000 -0.00665 2.04911 R81 2.05491 -0.00155 -0.00127 0.00000 -0.01579 2.03912 A1 1.89005 0.00065 0.00061 0.00000 0.03285 1.92290 A2 1.65755 -0.00019 0.00329 0.00000 -0.00609 1.65146 A3 2.03319 0.00374 0.00048 0.00000 0.02115 2.05434 A4 1.64754 0.00127 0.00015 0.00000 -0.02071 1.62684 A5 2.17555 -0.00548 -0.01025 0.00000 -0.09171 2.08384 A6 1.94863 0.00091 0.01083 0.00000 0.08523 2.03386 A7 1.89609 -0.00113 0.00004 0.00000 -0.01027 1.88581 A8 2.15496 0.00114 -0.00177 0.00000 0.03233 2.18729 A9 2.23213 -0.00001 0.00173 0.00000 -0.02582 2.20632 A10 1.90083 0.00055 0.00008 0.00000 0.00732 1.90815 A11 2.21394 0.00301 0.00173 0.00000 -0.00286 2.21108 A12 2.16723 -0.00359 -0.00159 0.00000 -0.00399 2.16325 A13 1.86797 0.00032 0.00322 0.00000 0.02286 1.89083 A14 1.67005 0.00004 -0.00175 0.00000 -0.00666 1.66339 A15 2.04244 -0.00123 -0.00141 0.00000 0.02075 2.06318 A16 1.64474 0.00004 0.00123 0.00000 -0.00474 1.64000 A17 2.06597 0.00067 -0.00462 0.00000 -0.03238 2.03359 A18 2.09840 0.00032 0.00458 0.00000 0.00131 2.09971 A19 1.90108 -0.00106 0.00101 0.00000 -0.00604 1.89504 A20 2.19141 -0.00034 -0.00190 0.00000 -0.04376 2.14765 A21 2.19069 0.00140 0.00081 0.00000 0.04834 2.23903 A22 1.90029 -0.00030 -0.00267 0.00000 -0.00006 1.90023 A23 2.22428 -0.00681 -0.00161 0.00000 -0.03847 2.18580 A24 2.15857 0.00712 0.00425 0.00000 0.03422 2.19279 A25 2.10999 -0.00047 -0.00420 0.00000 0.01185 2.12184 A26 2.10282 0.00071 0.00411 0.00000 -0.00093 2.10189 A27 2.07008 -0.00023 0.00025 0.00000 -0.01255 2.05753 A28 2.10627 0.00024 0.00038 0.00000 0.00583 2.11210 A29 2.08502 -0.00003 0.00012 0.00000 -0.00128 2.08375 A30 2.09188 -0.00022 -0.00049 0.00000 -0.00624 2.08564 A31 2.09678 0.00015 -0.00010 0.00000 0.00425 2.10104 A32 2.09070 -0.00024 -0.00102 0.00000 -0.00876 2.08194 A33 2.09570 0.00009 0.00112 0.00000 0.00450 2.10020 A34 2.08904 -0.00032 -0.00061 0.00000 -0.00921 2.07983 A35 2.09701 0.00009 0.00026 0.00000 0.00640 2.10340 A36 2.09712 0.00023 0.00035 0.00000 0.00280 2.09993 A37 2.09825 0.00008 0.00035 0.00000 0.00577 2.10402 A38 2.09541 0.00019 0.00024 0.00000 0.00457 2.09998 A39 2.08952 -0.00027 -0.00058 0.00000 -0.01034 2.07919 A40 2.10588 0.00008 -0.00024 0.00000 0.00548 2.11136 A41 2.07979 0.00014 0.00056 0.00000 -0.00203 2.07776 A42 2.09749 -0.00022 -0.00031 0.00000 -0.00345 2.09404 A43 2.11750 -0.00010 -0.00032 0.00000 -0.01938 2.09813 A44 2.09688 0.00063 0.00094 0.00000 0.01903 2.11591 A45 2.06869 -0.00054 -0.00057 0.00000 0.00042 2.06911 A46 2.10561 0.00019 0.00042 0.00000 -0.00157 2.10404 A47 2.08662 0.00000 -0.00030 0.00000 -0.00273 2.08390 A48 2.09093 -0.00020 -0.00012 0.00000 0.00427 2.09520 A49 2.09934 0.00015 0.00030 0.00000 0.00252 2.10186 A50 2.08790 -0.00022 -0.00096 0.00000 -0.00515 2.08275 A51 2.09594 0.00008 0.00067 0.00000 0.00261 2.09856 A52 2.08779 -0.00023 -0.00070 0.00000 -0.00244 2.08535 A53 2.09727 0.00016 0.00055 0.00000 0.00026 2.09753 A54 2.09812 0.00007 0.00015 0.00000 0.00217 2.10030 A55 2.09781 0.00005 -0.00009 0.00000 0.00117 2.09898 A56 2.09693 0.00007 0.00073 0.00000 0.00289 2.09983 A57 2.08845 -0.00012 -0.00064 0.00000 -0.00407 2.08438 A58 2.10709 0.00037 0.00065 0.00000 -0.00018 2.10691 A59 2.08148 0.00002 0.00082 0.00000 -0.00102 2.08046 A60 2.09461 -0.00039 -0.00147 0.00000 0.00119 2.09580 A61 1.69733 0.00036 -0.00284 0.00000 0.00667 1.70400 A62 2.26003 0.00022 0.00327 0.00000 0.01878 2.27881 A63 2.32570 -0.00057 -0.00044 0.00000 -0.02914 2.29657 A64 2.12554 -0.00007 0.00449 0.00000 -0.01111 2.11443 A65 2.09342 -0.00018 -0.00530 0.00000 0.00530 2.09872 A66 2.06377 0.00024 0.00083 0.00000 0.00626 2.07003 A67 2.10512 0.00001 -0.00072 0.00000 -0.00285 2.10228 A68 2.08830 -0.00001 0.00087 0.00000 -0.00369 2.08461 A69 2.08968 0.00000 -0.00015 0.00000 0.00661 2.09629 A70 2.10273 0.00011 0.00070 0.00000 0.00059 2.10332 A71 2.08348 -0.00010 -0.00036 0.00000 -0.00096 2.08252 A72 2.09698 -0.00001 -0.00034 0.00000 0.00036 2.09734 A73 2.08477 -0.00035 -0.00081 0.00000 -0.00076 2.08402 A74 2.10008 0.00015 -0.00007 0.00000 -0.00010 2.09998 A75 2.09833 0.00019 0.00088 0.00000 0.00086 2.09919 A76 2.09731 0.00010 0.00008 0.00000 0.00126 2.09857 A77 2.09837 0.00002 0.00077 0.00000 -0.00020 2.09817 A78 2.08750 -0.00012 -0.00085 0.00000 -0.00107 2.08644 A79 2.11267 -0.00011 -0.00009 0.00000 -0.00455 2.10811 A80 2.08774 0.00016 0.00007 0.00000 0.00215 2.08989 A81 2.08277 -0.00005 0.00002 0.00000 0.00228 2.08505 A82 2.08665 0.00019 0.00197 0.00000 0.00011 2.08676 A83 2.13080 -0.00055 -0.00257 0.00000 -0.00282 2.12799 A84 2.06571 0.00037 0.00061 0.00000 0.00267 2.06839 A85 2.10932 0.00000 -0.00012 0.00000 -0.00008 2.10924 A86 2.07755 0.00022 0.00161 0.00000 -0.00076 2.07679 A87 2.09631 -0.00022 -0.00149 0.00000 0.00083 2.09715 A88 2.09735 -0.00004 0.00023 0.00000 0.00001 2.09736 A89 2.08946 -0.00015 -0.00116 0.00000 -0.00496 2.08450 A90 2.09638 0.00019 0.00092 0.00000 0.00494 2.10132 A91 2.08771 -0.00028 -0.00107 0.00000 -0.00227 2.08544 A92 2.09773 0.00013 0.00070 0.00000 0.00113 2.09885 A93 2.09774 0.00016 0.00036 0.00000 0.00110 2.09885 A94 2.10011 0.00009 0.00050 0.00000 0.00268 2.10279 A95 2.09605 0.00012 0.00066 0.00000 0.00246 2.09851 A96 2.08702 -0.00021 -0.00116 0.00000 -0.00517 2.08186 A97 2.10610 -0.00013 -0.00018 0.00000 -0.00301 2.10310 A98 2.08792 0.00001 0.00009 0.00000 -0.00198 2.08593 A99 2.08913 0.00013 0.00011 0.00000 0.00503 2.09416 A100 2.11214 0.00073 0.00237 0.00000 -0.02382 2.08832 A101 2.11091 -0.00004 -0.00396 0.00000 0.03314 2.14405 A102 2.06005 -0.00069 0.00163 0.00000 -0.00947 2.05059 A103 2.11040 0.00028 -0.00060 0.00000 0.00462 2.11502 A104 2.08223 0.00039 0.00095 0.00000 -0.00031 2.08192 A105 2.09054 -0.00067 -0.00035 0.00000 -0.00430 2.08624 A106 2.09971 0.00024 0.00013 0.00000 0.00371 2.10342 A107 2.08793 -0.00035 -0.00110 0.00000 -0.00838 2.07955 A108 2.09550 0.00011 0.00097 0.00000 0.00472 2.10022 A109 2.08581 -0.00041 -0.00056 0.00000 -0.00654 2.07927 A110 2.09856 0.00022 0.00043 0.00000 0.00312 2.10168 A111 2.09874 0.00019 0.00015 0.00000 0.00344 2.10218 A112 2.09858 0.00018 0.00034 0.00000 0.00284 2.10142 A113 2.09609 0.00014 0.00084 0.00000 0.00382 2.09992 A114 2.08850 -0.00032 -0.00117 0.00000 -0.00688 2.08161 A115 2.11147 0.00040 -0.00086 0.00000 0.00473 2.11620 A116 2.08795 0.00002 0.00050 0.00000 0.00052 2.08846 A117 2.08369 -0.00042 0.00041 0.00000 -0.00567 2.07802 A118 2.20584 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0.00009 0.00199 0.00000 0.01156 3.13218 D184 -0.00814 0.00004 0.00013 0.00000 0.01017 0.00204 D185 0.00530 -0.00005 -0.00163 0.00000 0.00176 0.00706 D186 -3.13033 0.00004 -0.00336 0.00000 0.01904 -3.11129 D187 3.13406 0.00000 0.00024 0.00000 0.00314 3.13719 D188 -0.00157 0.00009 -0.00149 0.00000 0.02042 0.01885 D189 0.01494 0.00002 -0.00081 0.00000 -0.00169 0.01325 D190 -3.11325 -0.00000 -0.00731 0.00000 0.01916 -3.09409 D191 3.15059 -0.00006 0.00092 0.00000 -0.01875 3.13184 D192 0.02240 -0.00009 -0.00558 0.00000 0.00209 0.02449 D193 -3.12554 0.00061 -0.01212 0.00000 0.03751 -3.08803 D194 0.01892 0.00046 -0.01263 0.00000 0.01770 0.03663 D195 -0.00290 -0.00050 0.00227 0.00000 -0.02422 -0.02712 D196 3.14156 -0.00066 0.00176 0.00000 -0.04402 3.09754 D197 3.12665 -0.00075 0.01078 0.00000 -0.04115 3.08550 D198 -0.02295 -0.00042 0.01376 0.00000 -0.01505 -0.03800 D199 0.00202 0.00046 -0.00212 0.00000 0.02235 0.02438 D200 -3.14758 0.00078 0.00086 0.00000 0.04846 -3.09912 D201 0.00182 0.00019 -0.00098 0.00000 0.01026 0.01209 D202 -3.13941 0.00008 -0.00004 0.00000 0.00374 -3.13568 D203 -3.14257 0.00034 -0.00047 0.00000 0.02986 -3.11271 D204 -0.00062 0.00023 0.00046 0.00000 0.02333 0.02271 D205 0.00025 0.00018 -0.00057 0.00000 0.00627 0.00652 D206 3.14170 -0.00006 0.00006 0.00000 -0.00247 3.13923 D207 -3.14170 0.00030 -0.00151 0.00000 0.01284 -3.12886 D208 -0.00026 0.00006 -0.00088 0.00000 0.00411 0.00385 D209 -0.00114 -0.00023 0.00073 0.00000 -0.00811 -0.00924 D210 3.14184 -0.00035 0.00087 0.00000 -0.02559 3.11625 D211 3.14060 0.00001 0.00010 0.00000 0.00064 3.14124 D212 0.00040 -0.00011 0.00025 0.00000 -0.01684 -0.01645 D213 -0.00002 -0.00009 0.00064 0.00000 -0.00651 -0.00654 D214 3.14957 -0.00042 -0.00234 0.00000 -0.03266 3.11692 D215 -3.14299 0.00002 0.00050 0.00000 0.01089 -3.13211 D216 0.00660 -0.00031 -0.00248 0.00000 -0.01526 -0.00865 Item Value Threshold Converged? Maximum Force 0.038482 0.000450 NO RMS Force 0.004362 0.000300 NO Maximum Displacement 0.432503 0.001800 NO RMS Displacement 0.087480 0.001200 NO Predicted change in Energy=-3.177436D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C43H30O Framework group C1[X(C43H30O)] Deg. of freedom 216 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 -1.246316 0.086645 0.650630 2 6 0 -0.841055 -1.243448 -0.031373 3 6 0 0.512406 -1.317037 -0.037271 4 6 0 1.102200 -0.100089 0.758637 5 6 0 0.757586 1.188415 -0.003346 6 6 0 -0.600882 1.289844 -0.094320 7 6 0 -1.340010 2.419954 -0.684891 8 6 0 -1.990256 2.306195 -1.928671 9 6 0 -2.634793 3.397861 -2.503532 10 6 0 -2.659598 4.627939 -1.847360 11 6 0 -2.004660 4.758435 -0.622629 12 6 0 -1.345748 3.672746 -0.053596 13 1 0 -0.820811 3.790266 0.887887 14 1 0 -2.005243 5.708025 -0.100343 15 1 0 -3.174731 5.475537 -2.285666 16 1 0 -3.114316 3.282571 -3.469106 17 1 0 -1.938273 1.375311 -2.469552 18 6 0 1.782103 2.151372 -0.465636 19 6 0 2.545561 2.871919 0.465943 20 6 0 3.505976 3.786016 0.038687 21 6 0 3.729014 3.992002 -1.323102 22 6 0 2.983240 3.272929 -2.257462 23 6 0 2.022422 2.358340 -1.834403 24 1 0 1.445215 1.800552 -2.562981 25 1 0 3.145698 3.422139 -3.318938 26 1 0 4.478768 4.703381 -1.651207 27 1 0 4.083842 4.332690 0.775463 28 1 0 2.375756 2.718100 1.526604 29 6 0 -0.098782 0.028305 1.735442 30 8 0 -0.158289 -0.007996 2.929553 31 6 0 2.506540 -0.211060 1.291325 32 6 0 2.760405 -0.219630 2.669115 33 6 0 4.066713 -0.339656 3.147217 34 6 0 5.137215 -0.444023 2.261748 35 6 0 4.894061 -0.427182 0.888010 36 6 0 3.591717 -0.314383 0.407571 37 1 0 3.415604 -0.323091 -0.660147 38 1 0 5.717365 -0.505991 0.187243 39 1 0 6.151097 -0.535409 2.636615 40 1 0 4.241900 -0.347359 4.217329 41 1 0 1.935759 -0.127616 3.361864 42 6 0 1.340019 -2.337929 -0.720026 43 6 0 1.383735 -2.369042 -2.122213 44 6 0 2.152502 -3.318545 -2.792223 45 6 0 2.887867 -4.259352 -2.072418 46 6 0 2.843469 -4.244947 -0.677438 47 6 0 2.079448 -3.294521 -0.004733 48 1 0 2.053750 -3.288329 1.078549 49 1 0 3.410356 -4.970706 -0.105772 50 1 0 3.482402 -5.002611 -2.592643 51 1 0 2.169131 -3.321955 -3.876085 52 1 0 0.806366 -1.642433 -2.682037 53 6 0 -1.778087 -2.293302 -0.479778 54 6 0 -1.452545 -3.647416 -0.281867 55 6 0 -2.307284 -4.662387 -0.700257 56 6 0 -3.520231 -4.357323 -1.317772 57 6 0 -3.870717 -3.020681 -1.502067 58 6 0 -3.016947 -2.004199 -1.082691 59 1 0 -3.329110 -0.977654 -1.195649 60 1 0 -4.821195 -2.761585 -1.954252 61 1 0 -4.186584 -5.149656 -1.640497 62 1 0 -2.019397 -5.694911 -0.539306 63 1 0 -0.520125 -3.902071 0.205282 64 6 0 -2.668969 0.208452 1.172831 65 6 0 -3.503056 1.258251 0.765857 66 6 0 -4.786467 1.405207 1.293728 67 6 0 -5.261024 0.513982 2.251920 68 6 0 -4.435282 -0.522841 2.683594 69 6 0 -3.154589 -0.670693 2.153277 70 1 0 -2.517699 -1.463935 2.513131 71 1 0 -4.781661 -1.211185 3.446487 72 1 0 -6.258250 0.631086 2.662779 73 1 0 -5.411118 2.224445 0.955336 74 1 0 -3.149567 1.975616 0.046429 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0953422 0.0838071 0.0600884 Standard basis: 6-31G(d) (6D, 7F) There are 720 symmetry adapted cartesian basis functions of A symmetry. There are 720 symmetry adapted basis functions of A symmetry. 720 basis functions, 1352 primitive gaussians, 720 cartesian basis functions 148 alpha electrons 148 beta electrons nuclear repulsion energy 5096.7124661743 Hartrees. NAtoms= 74 NActive= 74 NUniq= 74 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T 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= 720 RedAO= T EigKep= 2.98D-04 NBF= 720 NBsUse= 720 1.00D-06 EigRej= -1.00D+00 NBFU= 720 Lowest energy guess from the checkpoint file: "/scratch/webmo-5066/610412/Gau-6467.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999358 0.031086 0.014581 0.010238 Ang= 4.11 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999851 0.003852 -0.000295 -0.016816 Ang= 1.98 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1731.80262472 A.U. after 13 cycles NFock= 13 Conv=0.76D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=T 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 -0.001581205 -0.000254984 -0.001108534 2 6 0.000087610 -0.001262286 -0.002517937 3 6 0.006865782 0.001254584 -0.001929670 4 6 -0.004658540 -0.004163760 0.003172518 5 6 -0.011609277 -0.004232564 -0.003159097 6 6 0.007187600 0.003943625 0.005410316 7 6 0.008584448 -0.017942316 -0.003580575 8 6 0.008668806 -0.002155508 -0.001973496 9 6 -0.001149610 0.000406847 0.000649914 10 6 0.000600200 0.001809849 -0.000372434 11 6 -0.001180724 -0.000036190 -0.001333008 12 6 0.003656023 -0.000699094 0.001741577 13 1 -0.000061996 0.001482996 -0.000517414 14 1 0.000520316 -0.000589518 -0.002235956 15 1 -0.000417867 -0.001148028 -0.000827967 16 1 -0.001355453 -0.001433124 0.000124552 17 1 -0.003230375 0.001266014 0.006267554 18 6 -0.001512246 -0.003767270 -0.000571320 19 6 -0.000890285 -0.001108523 -0.000968634 20 6 0.000051630 0.000548347 0.000344646 21 6 -0.000960523 0.000680632 0.000715237 22 6 0.001069776 -0.000238705 -0.000475288 23 6 -0.002061941 0.003379957 -0.001386812 24 1 -0.001333422 -0.000652271 0.000729459 25 1 0.000383858 -0.001935286 0.000377361 26 1 0.001066737 -0.001100913 -0.000487875 27 1 0.001346484 0.000258726 -0.001281373 28 1 0.000593038 0.000312878 -0.000065497 29 6 -0.005415225 0.008866323 0.011201758 30 8 -0.003254900 0.003496034 -0.007487908 31 6 -0.000088388 0.002941380 0.003218561 32 6 0.002647416 0.000341119 0.000626169 33 6 0.000001371 -0.000934421 -0.000335852 34 6 -0.000447838 -0.000000313 -0.000429799 35 6 -0.000845886 0.000242708 -0.000160730 36 6 0.000274197 0.002126217 0.001129758 37 1 -0.000478435 -0.002220277 -0.000121545 38 1 0.001137137 -0.001266894 0.000955046 39 1 0.001475136 0.000289063 0.000335225 40 1 0.000821866 0.001688306 -0.000492555 41 1 0.000419474 0.001209055 0.000448378 42 6 0.001251023 0.002450038 0.000481458 43 6 0.000286021 0.000859411 -0.000936750 44 6 -0.000083148 0.000565161 -0.000001769 45 6 -0.000744912 0.000455152 -0.000301914 46 6 0.000563045 0.000139173 -0.000122277 47 6 0.001485778 -0.002876807 -0.001208573 48 1 0.000694417 0.001492450 -0.000811410 49 1 0.000764935 0.001165381 0.001695544 50 1 0.000679306 -0.000350277 0.001171471 51 1 -0.000080247 -0.001784177 0.001078659 52 1 -0.000817519 -0.001281259 -0.000870529 53 6 -0.002908713 -0.001219371 0.000033605 54 6 -0.000347274 -0.000476197 0.000398941 55 6 0.000249891 -0.000312846 0.000233316 56 6 0.001028599 -0.000294983 -0.000373935 57 6 0.000230397 0.001038133 -0.000318804 58 6 0.002926446 0.001458769 -0.000258666 59 1 0.000257962 -0.003423744 -0.003442088 60 1 -0.001728604 -0.001132212 -0.000132588 61 1 -0.001259400 0.000128930 0.000953667 62 1 -0.000357372 0.001275641 0.001803805 63 1 -0.000226608 0.000744156 0.000535984 64 6 0.005804505 -0.001131377 -0.007481529 65 6 -0.006510694 0.005369019 -0.000990212 66 6 -0.000169572 0.000970091 0.001568695 67 6 -0.000116675 -0.000351460 -0.000196293 68 6 0.001426678 -0.000430564 0.000828197 69 6 0.001194855 -0.002110054 0.000261483 70 1 0.001700953 0.002588561 0.003799346 71 1 -0.000390922 0.001449361 0.001063809 72 1 -0.001050999 0.001025568 -0.000493098 73 1 -0.000778278 -0.001133471 -0.001374653 74 1 -0.007898643 0.005731390 -0.000219645 ------------------------------------------------------------------- Cartesian Forces: Max 0.017942316 RMS 0.002831125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046093150 RMS 0.004967701 Search for a local minimum. Step number 21 out of a maximum of 442 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 18 ITU= 0 -1 -1 0 0 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 ITU= 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.88057. Iteration 1 RMS(Cart)= 0.25115803 RMS(Int)= 0.00700948 Iteration 2 RMS(Cart)= 0.02134572 RMS(Int)= 0.00007459 Iteration 3 RMS(Cart)= 0.00013584 RMS(Int)= 0.00006329 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92664 -0.00096 -0.00047 0.00000 -0.00052 2.92612 R2 2.93925 0.02131 -0.01264 0.00000 -0.01260 2.92665 R3 2.98616 -0.00093 0.00480 0.00000 0.00474 2.99089 R4 2.87305 0.01167 -0.00718 0.00000 -0.00718 2.86587 R5 2.56147 0.00642 0.00523 0.00000 0.00529 2.56676 R6 2.79097 0.00123 0.00097 0.00000 0.00097 2.79194 R7 2.96530 -0.00529 -0.02576 0.00000 -0.02566 2.93963 R8 2.79866 0.00124 -0.00023 0.00000 -0.00023 2.79843 R9 2.90282 0.00102 0.03480 0.00000 0.03474 2.93756 R10 2.93546 0.00993 0.01819 0.00000 0.01821 2.95367 R11 2.84606 0.00666 0.01364 0.00000 0.01364 2.85970 R12 2.58001 -0.01523 -0.01674 0.00000 -0.01677 2.56324 R13 2.79694 0.00158 0.00423 0.00000 0.00423 2.80117 R14 2.78517 0.00655 0.02384 0.00000 0.02384 2.80901 R15 2.66093 -0.00114 -0.00633 0.00000 -0.00635 2.65458 R16 2.65105 0.00160 0.00102 0.00000 0.00101 2.65206 R17 2.63048 0.00174 0.00619 0.00000 0.00618 2.63666 R18 2.03687 0.00657 0.01618 0.00000 0.01618 2.05306 R19 2.63498 0.00268 0.00323 0.00000 0.00323 2.63821 R20 2.04891 0.00192 0.00469 0.00000 0.00469 2.05360 R21 2.63611 0.00108 0.00237 0.00000 0.00238 2.63849 R22 2.04920 0.00143 0.00393 0.00000 0.00393 2.05312 R23 2.62983 0.00276 0.00571 0.00000 0.00572 2.63555 R24 2.04798 0.00221 0.00543 0.00000 0.00543 2.05341 R25 2.04908 0.00114 0.00277 0.00000 0.00277 2.05184 R26 2.65229 0.00130 0.00284 0.00000 0.00284 2.65513 R27 2.65512 -0.00114 -0.00150 0.00000 -0.00150 2.65362 R28 2.63243 0.00107 0.00138 0.00000 0.00138 2.63381 R29 2.05059 0.00033 0.00099 0.00000 0.00099 2.05158 R30 2.63659 0.00089 0.00248 0.00000 0.00248 2.63907 R31 2.04896 0.00181 0.00455 0.00000 0.00455 2.05350 R32 2.63634 0.00044 0.00052 0.00000 0.00052 2.63686 R33 2.04915 0.00160 0.00421 0.00000 0.00421 2.05336 R34 2.63115 0.00242 0.00518 0.00000 0.00518 2.63633 R35 2.04875 0.00196 0.00489 0.00000 0.00489 2.05364 R36 2.04852 0.00164 0.00309 0.00000 0.00309 2.05161 R37 2.26038 0.00520 0.00255 0.00000 0.00255 2.26294 R38 2.64752 0.00349 0.00431 0.00000 0.00431 2.65183 R39 2.65189 0.00146 0.00250 0.00000 0.00250 2.65438 R40 2.63847 0.00141 0.00220 0.00000 0.00220 2.64067 R41 2.04266 0.00032 0.00357 0.00000 0.00357 2.04623 R42 2.63271 0.00054 0.00217 0.00000 0.00218 2.63489 R43 2.04919 0.00194 0.00480 0.00000 0.00480 2.05399 R44 2.63653 0.00059 0.00142 0.00000 0.00142 2.63795 R45 2.05001 0.00154 0.00377 0.00000 0.00377 2.05379 R46 2.63184 0.00061 0.00138 0.00000 0.00138 2.63322 R47 2.04851 0.00195 0.00492 0.00000 0.00492 2.05343 R48 2.04502 0.00210 0.00547 0.00000 0.00547 2.05049 R49 2.65169 0.00083 0.00425 0.00000 0.00425 2.65594 R50 2.65469 0.00067 0.00059 0.00000 0.00059 2.65528 R51 2.63308 0.00196 0.00157 0.00000 0.00157 2.63465 R52 2.04817 0.00174 0.00402 0.00000 0.00402 2.05219 R53 2.63480 0.00126 0.00333 0.00000 0.00333 2.63812 R54 2.04845 0.00203 0.00525 0.00000 0.00525 2.05370 R55 2.63760 0.00076 0.00064 0.00000 0.00064 2.63825 R56 2.04976 0.00137 0.00355 0.00000 0.00355 2.05331 R57 2.63179 0.00156 0.00353 0.00000 0.00353 2.63532 R58 2.04832 0.00210 0.00520 0.00000 0.00520 2.05352 R59 2.04772 0.00178 0.00336 0.00000 0.00336 2.05107 R60 2.65825 0.00213 -0.00063 0.00000 -0.00063 2.65763 R61 2.66033 -0.00072 -0.00307 0.00000 -0.00307 2.65726 R62 2.62923 0.00152 0.00349 0.00000 0.00350 2.63273 R63 2.04542 0.00024 0.00460 0.00000 0.00460 2.05002 R64 2.63590 0.00114 0.00277 0.00000 0.00277 2.63867 R65 2.04832 0.00214 0.00530 0.00000 0.00530 2.05362 R66 2.63440 0.00145 0.00296 0.00000 0.00296 2.63736 R67 2.04926 0.00158 0.00402 0.00000 0.00402 2.05328 R68 2.63075 0.00131 0.00327 0.00000 0.00327 2.63402 R69 2.04842 0.00198 0.00518 0.00000 0.00518 2.05360 R70 2.03880 0.00450 0.01067 0.00000 0.01067 2.04947 R71 2.64792 0.00543 -0.00207 0.00000 -0.00209 2.64583 R72 2.65235 0.00290 0.00591 0.00000 0.00589 2.65825 R73 2.63709 0.00238 0.00477 0.00000 0.00477 2.64187 R74 2.03279 -0.00752 0.01058 0.00000 0.01058 2.04337 R75 2.63047 -0.00049 0.00108 0.00000 0.00110 2.63156 R76 2.04915 0.00193 0.00480 0.00000 0.00480 2.05395 R77 2.63425 -0.00155 0.00476 0.00000 0.00477 2.63902 R78 2.05014 0.00148 0.00338 0.00000 0.00338 2.05352 R79 2.63430 -0.00151 -0.00468 0.00000 -0.00468 2.62962 R80 2.04911 0.00173 0.00444 0.00000 0.00444 2.05355 R81 2.03912 0.00483 0.01221 0.00000 0.01221 2.05132 A1 1.92290 -0.00885 -0.02811 0.00000 -0.02810 1.89480 A2 1.65146 0.00199 0.00976 0.00000 0.00981 1.66127 A3 2.05434 -0.00837 -0.01799 0.00000 -0.01782 2.03653 A4 1.62684 -0.00054 0.01844 0.00000 0.01829 1.64513 A5 2.08384 0.02285 0.06703 0.00000 0.06689 2.15073 A6 2.03386 -0.01096 -0.06056 0.00000 -0.06044 1.97341 A7 1.88581 0.00024 0.00910 0.00000 0.00921 1.89502 A8 2.18729 -0.00825 -0.03084 0.00000 -0.03071 2.15658 A9 2.20632 0.00790 0.02505 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0.00026 0.01030 0.00000 0.01030 0.00672 D169 -3.13352 -0.00014 0.00183 0.00000 0.00180 -3.13172 D170 0.00861 0.00031 0.00718 0.00000 0.00715 0.01576 D171 0.03024 -0.00024 -0.01129 0.00000 -0.01129 0.01895 D172 -3.11082 0.00021 -0.00594 0.00000 -0.00593 -3.11675 D173 3.13315 -0.00018 -0.00694 0.00000 -0.00697 3.12617 D174 -0.04290 0.00074 0.02028 0.00000 0.02027 -0.02263 D175 -0.03138 0.00015 0.00689 0.00000 0.00689 -0.02449 D176 3.07576 0.00108 0.03412 0.00000 0.03413 3.10989 D177 -0.01100 0.00021 0.00845 0.00000 0.00845 -0.00256 D178 3.13182 0.00037 0.01527 0.00000 0.01527 -3.13610 D179 3.13005 -0.00024 0.00308 0.00000 0.00307 3.13312 D180 -0.01031 -0.00008 0.00990 0.00000 0.00989 -0.00042 D181 -0.00817 -0.00004 -0.00066 0.00000 -0.00065 -0.00883 D182 -3.13831 -0.00011 -0.00193 0.00000 -0.00193 -3.14024 D183 3.13218 -0.00020 -0.00751 0.00000 -0.00751 3.12466 D184 0.00204 -0.00028 -0.00879 0.00000 -0.00879 -0.00676 D185 0.00706 -0.00005 -0.00373 0.00000 -0.00372 0.00333 D186 -3.11129 -0.00052 -0.02125 0.00000 -0.02126 -3.13255 D187 3.13719 0.00003 -0.00245 0.00000 -0.00244 3.13475 D188 0.01885 -0.00045 -0.01997 0.00000 -0.01998 -0.00113 D189 0.01325 -0.00001 0.00041 0.00000 0.00040 0.01365 D190 -3.09409 -0.00092 -0.02665 0.00000 -0.02665 -3.12075 D191 3.13184 0.00045 0.01774 0.00000 0.01773 -3.13361 D192 0.02449 -0.00046 -0.00932 0.00000 -0.00932 0.01517 D193 -3.08803 0.00047 -0.04925 0.00000 -0.04887 -3.13690 D194 0.03663 0.00124 -0.03250 0.00000 -0.03221 0.00441 D195 -0.02712 0.00058 0.02437 0.00000 0.02436 -0.00276 D196 3.09754 0.00135 0.04112 0.00000 0.04101 3.13855 D197 3.08550 0.00320 0.05067 0.00000 0.05106 3.13656 D198 -0.03800 0.00246 0.03167 0.00000 0.03199 -0.00601 D199 0.02438 -0.00100 -0.02252 0.00000 -0.02257 0.00181 D200 -3.09912 -0.00173 -0.04153 0.00000 -0.04163 -3.14075 D201 0.01209 0.00032 -0.01034 0.00000 -0.01028 0.00181 D202 -3.13568 0.00019 -0.00335 0.00000 -0.00335 -3.13903 D203 -3.11271 -0.00056 -0.02692 0.00000 -0.02680 -3.13951 D204 0.02271 -0.00068 -0.01993 0.00000 -0.01987 0.00284 D205 0.00652 -0.00059 -0.00628 0.00000 -0.00632 0.00020 D206 3.13923 -0.00014 0.00226 0.00000 0.00222 3.14145 D207 -3.12886 -0.00047 -0.01333 0.00000 -0.01330 3.14102 D208 0.00385 -0.00001 -0.00479 0.00000 -0.00476 -0.00091 D209 -0.00924 0.00013 0.00812 0.00000 0.00809 -0.00116 D210 3.11625 0.00086 0.02371 0.00000 0.02375 3.14000 D211 3.14124 -0.00034 -0.00043 0.00000 -0.00047 3.14078 D212 -0.01645 0.00039 0.01516 0.00000 0.01519 -0.00125 D213 -0.00654 0.00061 0.00659 0.00000 0.00667 0.00013 D214 3.11692 0.00136 0.02563 0.00000 0.02578 -3.14049 D215 -3.13211 -0.00012 -0.00892 0.00000 -0.00892 -3.14103 D216 -0.00865 0.00062 0.01011 0.00000 0.01019 0.00153 Item Value Threshold Converged? Maximum Force 0.046093 0.000450 NO RMS Force 0.004968 0.000300 NO Maximum Displacement 1.397269 0.001800 NO RMS Displacement 0.263022 0.001200 NO Predicted change in Energy=-1.031056D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C43H30O Framework group C1[X(C43H30O)] Deg. of freedom 216 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 -1.217548 0.073676 0.759698 2 6 0 -0.801338 -1.188334 -0.035134 3 6 0 0.553662 -1.281459 -0.020708 4 6 0 1.132664 -0.103956 0.814813 5 6 0 0.740850 1.215936 0.093148 6 6 0 -0.611447 1.317135 0.063294 7 6 0 -1.352145 2.451485 -0.548420 8 6 0 -2.030588 2.289542 -1.767760 9 6 0 -2.718146 3.355639 -2.348663 10 6 0 -2.737648 4.602734 -1.721434 11 6 0 -2.059161 4.777600 -0.513735 12 6 0 -1.372028 3.712272 0.067679 13 1 0 -0.846625 3.850678 1.007750 14 1 0 -2.062070 5.746717 -0.022265 15 1 0 -3.272659 5.433540 -2.173024 16 1 0 -3.235751 3.210776 -3.293152 17 1 0 -2.011629 1.324185 -2.265816 18 6 0 1.699272 2.209937 -0.445973 19 6 0 2.584717 2.899191 0.399625 20 6 0 3.465794 3.848325 -0.115539 21 6 0 3.488726 4.118874 -1.485427 22 6 0 2.619181 3.435767 -2.336486 23 6 0 1.731896 2.490347 -1.821540 24 1 0 1.055408 1.963668 -2.487601 25 1 0 2.629079 3.636426 -3.404492 26 1 0 4.179364 4.856134 -1.885617 27 1 0 4.135880 4.377391 0.556710 28 1 0 2.575515 2.693496 1.465567 29 6 0 -0.055599 -0.040640 1.828242 30 8 0 -0.111719 -0.063044 3.024211 31 6 0 2.557170 -0.243657 1.306035 32 6 0 2.861690 -0.437764 2.662062 33 6 0 4.186634 -0.597240 3.076512 34 6 0 5.227543 -0.566230 2.149323 35 6 0 4.935576 -0.372319 0.798096 36 6 0 3.615096 -0.213247 0.382520 37 1 0 3.403106 -0.068093 -0.671696 38 1 0 5.735338 -0.345963 0.062942 39 1 0 6.256625 -0.692257 2.475327 40 1 0 4.400333 -0.746021 4.131785 41 1 0 2.064022 -0.452124 3.394190 42 6 0 1.384420 -2.288448 -0.719836 43 6 0 1.319533 -2.394315 -2.119801 44 6 0 2.083755 -3.340514 -2.801313 45 6 0 2.925651 -4.202596 -2.096376 46 6 0 3.000347 -4.106359 -0.705600 47 6 0 2.242847 -3.155277 -0.022658 48 1 0 2.313299 -3.085799 1.058203 49 1 0 3.650234 -4.773900 -0.146221 50 1 0 3.520005 -4.941922 -2.626246 51 1 0 2.020973 -3.401848 -3.884536 52 1 0 0.662006 -1.728427 -2.670791 53 6 0 -1.766884 -2.111234 -0.666628 54 6 0 -1.587609 -3.504564 -0.600831 55 6 0 -2.493563 -4.371968 -1.207299 56 6 0 -3.601959 -3.868848 -1.891443 57 6 0 -3.800746 -2.488854 -1.953738 58 6 0 -2.898499 -1.620367 -1.341746 59 1 0 -3.077644 -0.551513 -1.382615 60 1 0 -4.663699 -2.084087 -2.475688 61 1 0 -4.308710 -4.546084 -2.363082 62 1 0 -2.335491 -5.444887 -1.137734 63 1 0 -0.734195 -3.906547 -0.065161 64 6 0 -2.600478 0.061256 1.382024 65 6 0 -3.594138 1.021404 1.156035 66 6 0 -4.839762 0.924621 1.783330 67 6 0 -5.117873 -0.129792 2.649414 68 6 0 -4.135361 -1.093580 2.886115 69 6 0 -2.896225 -0.996966 2.260353 70 1 0 -2.144266 -1.755323 2.454753 71 1 0 -4.332912 -1.923022 3.559833 72 1 0 -6.086884 -0.202570 3.135811 73 1 0 -5.592229 1.683845 1.586524 74 1 0 -3.412343 1.854617 0.491262 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0955769 0.0824826 0.0615078 Standard basis: 6-31G(d) (6D, 7F) There are 720 symmetry adapted cartesian basis functions of A symmetry. There are 720 symmetry adapted basis functions of A symmetry. 720 basis functions, 1352 primitive gaussians, 720 cartesian basis functions 148 alpha electrons 148 beta electrons nuclear repulsion energy 5097.1630594015 Hartrees. NAtoms= 74 NActive= 74 NUniq= 74 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T 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= 720 RedAO= T EigKep= 3.02D-04 NBF= 720 NBsUse= 720 1.00D-06 EigRej= -1.00D+00 NBFU= 720 Lowest energy guess from the checkpoint file: "/scratch/webmo-5066/610412/Gau-6467.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.004638 0.001960 0.002291 Ang= 0.63 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999539 -0.026478 -0.012595 -0.007937 Ang= -3.48 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1731.81588825 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=T 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 0.000535688 0.001218945 -0.001294624 2 6 0.000171096 -0.000941824 0.000020907 3 6 -0.000083186 0.001196410 0.000523502 4 6 0.000252627 -0.000513542 -0.001153267 5 6 -0.000564038 0.000648295 -0.001473324 6 6 0.000292119 -0.001079755 0.000786037 7 6 -0.000567034 0.000024892 0.000158271 8 6 -0.000135675 -0.000286941 -0.000345237 9 6 0.000106277 0.000245221 0.000298548 10 6 0.000310916 0.000117056 -0.000069924 11 6 -0.000119446 -0.000250770 -0.000100170 12 6 0.000600541 -0.000201944 0.000508352 13 1 0.000029252 0.000085239 -0.000038459 14 1 -0.000090931 0.000057404 -0.000128832 15 1 -0.000099532 -0.000040703 -0.000067882 16 1 -0.000027835 -0.000148829 -0.000025933 17 1 -0.000036926 0.000090485 0.000220245 18 6 0.000433870 -0.000204979 0.000803998 19 6 -0.000435069 0.000021322 -0.000303969 20 6 0.000073296 -0.000078853 -0.000060010 21 6 -0.000116366 0.000187769 0.000033710 22 6 0.000041341 0.000082513 0.000170983 23 6 0.000016379 0.000013585 -0.000127201 24 1 -0.000111912 0.000025295 0.000040035 25 1 0.000028795 -0.000127043 -0.000075760 26 1 0.000050751 -0.000083175 -0.000068507 27 1 0.000159616 -0.000038637 0.000042967 28 1 0.000061987 0.000067272 0.000066286 29 6 -0.000313658 -0.000372401 0.001175631 30 8 0.000225861 0.000144734 -0.000135172 31 6 -0.000185268 0.000162429 0.000229564 32 6 0.000314669 -0.000333785 -0.000539583 33 6 0.000066697 -0.000111251 -0.000020571 34 6 -0.000129942 0.000187630 -0.000028557 35 6 -0.000160300 -0.000166979 -0.000119844 36 6 0.000180791 0.000157989 0.000194408 37 1 -0.000028465 -0.000037646 0.000122401 38 1 0.000108440 -0.000023695 0.000038665 39 1 0.000125337 -0.000023583 0.000006481 40 1 0.000060125 0.000076731 -0.000070175 41 1 -0.000215582 0.000209117 0.000346395 42 6 0.000173511 -0.000443662 0.000085648 43 6 0.000104099 0.000026417 -0.000096203 44 6 0.000192885 -0.000055405 0.000008012 45 6 -0.000063179 -0.000047386 -0.000268990 46 6 -0.000127432 0.000242546 0.000041774 47 6 -0.000105544 0.000050488 0.000256423 48 1 -0.000095684 0.000029387 -0.000015547 49 1 0.000197355 -0.000072700 0.000081782 50 1 0.000017842 -0.000022930 0.000120523 51 1 -0.000090550 0.000006817 0.000172880 52 1 -0.000083585 0.000031120 -0.000042113 53 6 -0.000231341 0.000187304 -0.000426430 54 6 0.000079193 -0.000038727 0.000326769 55 6 0.000028672 0.000154822 -0.000059069 56 6 0.000166333 0.000069158 -0.000158213 57 6 0.000071222 -0.000147105 -0.000014381 58 6 -0.000082607 0.000028835 0.000320649 59 1 0.000027059 -0.000154853 -0.000172054 60 1 -0.000140991 0.000050025 -0.000009031 61 1 -0.000095073 -0.000023794 0.000079460 62 1 -0.000047745 -0.000056543 0.000135458 63 1 -0.000011136 -0.000053210 0.000035246 64 6 -0.000097042 -0.000248271 0.000910468 65 6 0.000085361 0.000312356 -0.001048453 66 6 0.000195093 -0.000261377 0.000050825 67 6 0.000224132 0.000219713 0.000230826 68 6 -0.000365012 -0.000081190 -0.000208973 69 6 -0.000057445 -0.000375233 0.000247660 70 1 -0.000138830 -0.000016501 -0.000073004 71 1 -0.000013174 0.000090304 0.000004138 72 1 -0.000107958 0.000031670 -0.000080268 73 1 -0.000102914 0.000027100 -0.000087043 74 1 -0.000330824 0.000586830 0.000110845 ------------------------------------------------------------------- Cartesian Forces: Max 0.001473324 RMS 0.000322681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000998495 RMS 0.000187075 Search for a local minimum. Step number 22 out of a maximum of 442 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 18 22 ITU= 0 0 -1 -1 0 0 1 1 1 1 1 1 1 1 1 0 1 1 1 0 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00157 0.00506 0.00636 0.01003 0.01182 Eigenvalues --- 0.01354 0.01485 0.01580 0.01747 0.01928 Eigenvalues --- 0.02070 0.02121 0.02209 0.02542 0.02612 Eigenvalues --- 0.02743 0.02767 0.02769 0.02774 0.02784 Eigenvalues --- 0.02788 0.02798 0.02802 0.02803 0.02806 Eigenvalues --- 0.02809 0.02816 0.02817 0.02819 0.02821 Eigenvalues --- 0.02825 0.02832 0.02837 0.02838 0.02840 Eigenvalues --- 0.02842 0.02844 0.02845 0.02847 0.02856 Eigenvalues --- 0.02861 0.02863 0.02863 0.02864 0.02864 Eigenvalues --- 0.02865 0.02865 0.02866 0.02867 0.02867 Eigenvalues --- 0.02867 0.02870 0.02871 0.02872 0.02873 Eigenvalues --- 0.02875 0.02876 0.02877 0.02879 0.02879 Eigenvalues --- 0.02880 0.02884 0.02888 0.02890 0.02937 Eigenvalues --- 0.03088 0.03461 0.04386 0.04821 0.06445 Eigenvalues --- 0.08256 0.10210 0.11417 0.14497 0.15590 Eigenvalues --- 0.15796 0.15916 0.15924 0.15977 0.15993 Eigenvalues --- 0.15997 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16003 0.16007 Eigenvalues --- 0.16022 0.16025 0.16053 0.16073 0.16190 Eigenvalues --- 0.20638 0.21007 0.21829 0.21946 0.21986 Eigenvalues --- 0.21997 0.21999 0.22000 0.22000 0.22003 Eigenvalues --- 0.22005 0.22008 0.22020 0.22050 0.23042 Eigenvalues --- 0.23361 0.23465 0.23498 0.23621 0.23741 Eigenvalues --- 0.23926 0.24609 0.24879 0.24997 0.25065 Eigenvalues --- 0.25241 0.25394 0.25823 0.26276 0.26816 Eigenvalues --- 0.27175 0.28718 0.29296 0.30268 0.31283 Eigenvalues --- 0.32502 0.33049 0.33181 0.33200 0.33209 Eigenvalues --- 0.33223 0.33227 0.33231 0.33236 0.33242 Eigenvalues --- 0.33258 0.33265 0.33282 0.33292 0.33293 Eigenvalues --- 0.33298 0.33305 0.33310 0.33315 0.33319 Eigenvalues --- 0.33344 0.33352 0.33368 0.33391 0.33404 Eigenvalues --- 0.33454 0.33714 0.33888 0.34148 0.34530 Eigenvalues --- 0.37604 0.39114 0.41943 0.44469 0.46829 Eigenvalues --- 0.49969 0.50207 0.50260 0.50271 0.50276 Eigenvalues --- 0.50372 0.50414 0.50431 0.50485 0.50547 Eigenvalues --- 0.50714 0.51393 0.53035 0.54003 0.54304 Eigenvalues --- 0.54450 0.54928 0.55555 0.55699 0.55831 Eigenvalues --- 0.55938 0.55970 0.56144 0.56399 0.56447 Eigenvalues --- 0.56467 0.56485 0.56510 0.56642 0.56669 Eigenvalues --- 0.56683 0.56738 0.56765 0.56826 0.56989 Eigenvalues --- 0.57028 0.57048 0.57127 0.57193 0.58120 Eigenvalues --- 1.00649 RFO step: Lambda=-5.58541564D-04 EMin= 1.57488916D-03 Quartic linear search produced a step of -0.05479. Iteration 1 RMS(Cart)= 0.08614439 RMS(Int)= 0.00238213 Iteration 2 RMS(Cart)= 0.00420218 RMS(Int)= 0.00001927 Iteration 3 RMS(Cart)= 0.00001122 RMS(Int)= 0.00001859 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92612 0.00040 -0.00000 0.00489 0.00488 2.93101 R2 2.92665 0.00082 -0.00010 -0.00112 -0.00123 2.92542 R3 2.99089 -0.00009 0.00004 0.00074 0.00079 2.99168 R4 2.86587 0.00068 -0.00005 0.00324 0.00319 2.86907 R5 2.56676 0.00027 0.00004 0.00063 0.00064 2.56740 R6 2.79194 0.00023 0.00001 -0.00007 -0.00006 2.79188 R7 2.93963 0.00054 -0.00020 0.00544 0.00523 2.94487 R8 2.79843 0.00041 -0.00000 0.00051 0.00051 2.79894 R9 2.93756 -0.00021 0.00026 -0.00060 -0.00033 2.93722 R10 2.95367 -0.00023 0.00013 -0.00435 -0.00418 2.94950 R11 2.85970 0.00018 0.00010 0.00146 0.00156 2.86125 R12 2.56324 -0.00053 -0.00012 -0.00037 -0.00049 2.56275 R13 2.80117 0.00008 0.00003 -0.00029 -0.00026 2.80092 R14 2.80901 -0.00005 0.00018 -0.00115 -0.00097 2.80804 R15 2.65458 0.00007 -0.00005 0.00260 0.00255 2.65713 R16 2.65206 -0.00014 0.00001 -0.00020 -0.00019 2.65187 R17 2.63666 -0.00018 0.00005 -0.00089 -0.00085 2.63581 R18 2.05306 0.00022 0.00012 0.00054 0.00066 2.05372 R19 2.63821 0.00019 0.00002 0.00125 0.00128 2.63949 R20 2.05360 0.00011 0.00003 0.00092 0.00095 2.05456 R21 2.63849 -0.00013 0.00002 -0.00095 -0.00094 2.63756 R22 2.05312 0.00011 0.00003 0.00070 0.00073 2.05385 R23 2.63555 0.00022 0.00004 0.00131 0.00136 2.63691 R24 2.05341 0.00010 0.00004 0.00097 0.00101 2.05442 R25 2.05184 0.00009 0.00002 0.00033 0.00035 2.05219 R26 2.65513 -0.00002 0.00002 0.00062 0.00064 2.65577 R27 2.65362 -0.00003 -0.00001 0.00098 0.00096 2.65459 R28 2.63381 0.00015 0.00001 0.00090 0.00091 2.63472 R29 2.05158 0.00006 0.00001 0.00008 0.00009 2.05166 R30 2.63907 -0.00006 0.00002 -0.00023 -0.00021 2.63886 R31 2.05350 0.00009 0.00003 0.00091 0.00095 2.05445 R32 2.63686 0.00002 0.00000 0.00056 0.00056 2.63742 R33 2.05336 0.00011 0.00003 0.00069 0.00072 2.05409 R34 2.63633 0.00003 0.00004 0.00002 0.00005 2.63638 R35 2.05364 0.00010 0.00004 0.00088 0.00091 2.05455 R36 2.05161 0.00010 0.00002 0.00055 0.00057 2.05218 R37 2.26294 0.00022 0.00002 0.00118 0.00120 2.26413 R38 2.65183 0.00004 0.00003 0.00067 0.00070 2.65253 R39 2.65438 0.00017 0.00002 0.00116 0.00118 2.65557 R40 2.64067 0.00006 0.00002 0.00059 0.00061 2.64128 R41 2.04623 0.00012 0.00003 0.00087 0.00089 2.04712 R42 2.63489 -0.00008 0.00002 -0.00032 -0.00030 2.63458 R43 2.05399 0.00011 0.00004 0.00079 0.00082 2.05481 R44 2.63795 0.00011 0.00001 0.00041 0.00042 2.63837 R45 2.05379 0.00011 0.00003 0.00085 0.00088 2.05466 R46 2.63322 -0.00005 0.00001 -0.00006 -0.00005 2.63317 R47 2.05343 0.00010 0.00004 0.00082 0.00086 2.05429 R48 2.05049 0.00007 0.00004 0.00045 0.00050 2.05098 R49 2.65594 -0.00003 0.00003 -0.00000 0.00003 2.65596 R50 2.65528 0.00019 0.00000 0.00098 0.00098 2.65627 R51 2.63465 0.00014 0.00001 0.00089 0.00091 2.63556 R52 2.05219 0.00005 0.00003 0.00068 0.00071 2.05290 R53 2.63812 -0.00006 0.00002 -0.00011 -0.00009 2.63804 R54 2.05370 0.00009 0.00004 0.00092 0.00096 2.05466 R55 2.63825 0.00002 0.00000 -0.00026 -0.00026 2.63799 R56 2.05331 0.00012 0.00003 0.00069 0.00072 2.05403 R57 2.63532 0.00003 0.00003 0.00073 0.00076 2.63608 R58 2.05352 0.00010 0.00004 0.00095 0.00098 2.05451 R59 2.05107 0.00001 0.00002 -0.00006 -0.00003 2.05104 R60 2.65763 0.00033 -0.00000 0.00157 0.00156 2.65919 R61 2.65726 0.00012 -0.00002 0.00158 0.00156 2.65881 R62 2.63273 -0.00000 0.00003 0.00049 0.00051 2.63324 R63 2.05002 -0.00003 0.00003 -0.00017 -0.00013 2.04989 R64 2.63867 0.00001 0.00002 -0.00009 -0.00007 2.63860 R65 2.05362 0.00009 0.00004 0.00092 0.00096 2.05458 R66 2.63736 0.00001 0.00002 -0.00030 -0.00028 2.63708 R67 2.05328 0.00012 0.00003 0.00071 0.00074 2.05402 R68 2.63402 0.00000 0.00002 0.00030 0.00033 2.63435 R69 2.05360 0.00009 0.00004 0.00091 0.00094 2.05455 R70 2.04947 0.00022 0.00008 -0.00045 -0.00037 2.04910 R71 2.64583 0.00062 -0.00001 0.00099 0.00099 2.64682 R72 2.65825 0.00003 0.00004 0.00073 0.00079 2.65904 R73 2.64187 -0.00011 0.00004 0.00054 0.00058 2.64245 R74 2.04337 -0.00063 0.00008 -0.00094 -0.00086 2.04251 R75 2.63156 -0.00000 0.00001 -0.00014 -0.00015 2.63141 R76 2.05395 0.00011 0.00004 0.00089 0.00093 2.05488 R77 2.63902 -0.00035 0.00003 -0.00004 -0.00002 2.63900 R78 2.05352 0.00013 0.00003 0.00082 0.00084 2.05436 R79 2.62962 0.00028 -0.00003 0.00017 0.00014 2.62976 R80 2.05355 0.00009 0.00003 0.00072 0.00075 2.05430 R81 2.05132 -0.00014 0.00009 0.00079 0.00088 2.05220 A1 1.89480 -0.00055 -0.00021 -0.00246 -0.00267 1.89213 A2 1.66127 -0.00008 0.00007 -0.00521 -0.00513 1.65614 A3 2.03653 -0.00006 -0.00014 0.00546 0.00522 2.04175 A4 1.64513 0.00003 0.00015 0.00517 0.00530 1.65043 A5 2.15073 0.00062 0.00051 0.00591 0.00641 2.15714 A6 1.97341 -0.00009 -0.00046 -0.01354 -0.01396 1.95945 A7 1.89502 0.00005 0.00006 -0.00213 -0.00209 1.89293 A8 2.15658 0.00000 -0.00024 0.00259 0.00236 2.15895 A9 2.23149 -0.00005 0.00018 -0.00055 -0.00036 2.23113 A10 1.90193 -0.00017 -0.00005 0.00100 0.00091 1.90284 A11 2.21586 0.00003 0.00004 0.00267 0.00272 2.21858 A12 2.16457 0.00013 0.00001 -0.00393 -0.00391 2.16066 A13 1.87501 -0.00013 -0.00012 -0.00360 -0.00372 1.87129 A14 1.66689 -0.00009 0.00003 -0.00214 -0.00210 1.66479 A15 2.04299 0.00023 -0.00015 -0.00169 -0.00184 2.04115 A16 1.64586 0.00023 0.00004 0.00391 0.00396 1.64982 A17 2.05595 -0.00015 0.00016 0.00419 0.00436 2.06031 A18 2.10471 -0.00010 0.00004 -0.00106 -0.00106 2.10365 A19 1.90166 0.00022 0.00005 -0.00106 -0.00103 1.90062 A20 2.18371 -0.00055 0.00026 0.00191 0.00217 2.18587 A21 2.19762 0.00033 -0.00031 -0.00068 -0.00100 2.19663 A22 1.89692 -0.00002 -0.00004 0.00188 0.00181 1.89872 A23 2.21773 0.00077 0.00022 0.00077 0.00099 2.21872 A24 2.16854 -0.00074 -0.00019 -0.00266 -0.00286 2.16568 A25 2.10586 0.00031 -0.00012 -0.00010 -0.00023 2.10563 A26 2.10827 -0.00043 0.00004 0.00070 0.00074 2.10901 A27 2.06893 0.00011 0.00008 -0.00069 -0.00061 2.06832 A28 2.10749 -0.00007 -0.00004 -0.00005 -0.00008 2.10741 A29 2.08511 -0.00005 0.00001 -0.00019 -0.00018 2.08493 A30 2.09055 0.00012 0.00003 0.00021 0.00024 2.09079 A31 2.09714 0.00001 -0.00003 0.00031 0.00028 2.09742 A32 2.08829 0.00008 0.00005 -0.00003 0.00002 2.08831 A33 2.09775 -0.00009 -0.00002 -0.00027 -0.00029 2.09745 A34 2.08714 0.00007 0.00005 0.00000 0.00005 2.08719 A35 2.09811 -0.00005 -0.00004 0.00010 0.00006 2.09818 A36 2.09792 -0.00002 -0.00001 -0.00010 -0.00011 2.09780 A37 2.09941 -0.00010 -0.00003 0.00001 -0.00003 2.09939 A38 2.09626 0.00002 -0.00003 0.00021 0.00018 2.09644 A39 2.08751 0.00009 0.00006 -0.00021 -0.00015 2.08735 A40 2.10621 -0.00002 -0.00004 0.00040 0.00036 2.10657 A41 2.08030 0.00001 0.00002 -0.00048 -0.00046 2.07984 A42 2.09667 0.00001 0.00002 0.00008 0.00010 2.09677 A43 2.11476 -0.00011 0.00012 0.00043 0.00056 2.11532 A44 2.10041 0.00003 -0.00012 -0.00042 -0.00054 2.09988 A45 2.06797 0.00008 -0.00001 -0.00000 -0.00001 2.06796 A46 2.10598 -0.00002 0.00001 -0.00018 -0.00017 2.10581 A47 2.08590 0.00002 0.00001 0.00037 0.00038 2.08628 A48 2.09128 0.00001 -0.00003 -0.00020 -0.00023 2.09105 A49 2.10004 -0.00008 -0.00001 0.00003 0.00001 2.10005 A50 2.08600 0.00013 0.00002 0.00013 0.00016 2.08616 A51 2.09715 -0.00005 -0.00001 -0.00016 -0.00017 2.09698 A52 2.08657 0.00009 0.00001 0.00017 0.00018 2.08675 A53 2.09804 -0.00004 0.00000 -0.00023 -0.00022 2.09781 A54 2.09858 -0.00005 -0.00001 0.00006 0.00004 2.09862 A55 2.09783 -0.00002 -0.00001 0.00012 0.00011 2.09794 A56 2.09825 -0.00008 -0.00001 -0.00023 -0.00024 2.09801 A57 2.08711 0.00010 0.00002 0.00011 0.00013 2.08724 A58 2.10793 -0.00005 0.00001 -0.00014 -0.00013 2.10780 A59 2.08246 -0.00004 0.00001 -0.00063 -0.00062 2.08185 A60 2.09279 0.00009 -0.00002 0.00077 0.00075 2.09353 A61 1.69442 0.00023 -0.00008 0.00204 0.00190 1.69632 A62 2.26688 0.00008 -0.00010 -0.00203 -0.00226 2.26463 A63 2.32187 -0.00031 0.00017 0.00010 0.00015 2.32202 A64 2.13024 -0.00007 0.00012 -0.00213 -0.00201 2.12823 A65 2.08698 0.00019 -0.00009 0.00274 0.00265 2.08962 A66 2.06563 -0.00012 -0.00003 -0.00052 -0.00056 2.06507 A67 2.10382 0.00009 0.00001 0.00040 0.00041 2.10423 A68 2.08902 -0.00007 0.00003 -0.00075 -0.00072 2.08830 A69 2.09027 -0.00002 -0.00004 0.00035 0.00030 2.09057 A70 2.10374 -0.00002 0.00000 -0.00034 -0.00034 2.10340 A71 2.08288 0.00002 0.00000 0.00023 0.00023 2.08311 A72 2.09657 0.00000 -0.00001 0.00012 0.00011 2.09668 A73 2.08360 0.00000 -0.00000 0.00039 0.00038 2.08398 A74 2.09998 0.00004 0.00000 0.00001 0.00001 2.09999 A75 2.09960 -0.00005 0.00000 -0.00040 -0.00040 2.09921 A76 2.09757 0.00001 -0.00001 0.00005 0.00005 2.09761 A77 2.09937 -0.00007 0.00001 -0.00039 -0.00039 2.09899 A78 2.08624 0.00006 -0.00000 0.00034 0.00034 2.08659 A79 2.11201 0.00004 0.00003 0.00002 0.00005 2.11205 A80 2.08809 0.00001 -0.00001 0.00007 0.00005 2.08814 A81 2.08308 -0.00005 -0.00001 -0.00009 -0.00010 2.08298 A82 2.08930 -0.00002 0.00002 -0.00073 -0.00072 2.08859 A83 2.12702 0.00006 -0.00001 0.00067 0.00066 2.12768 A84 2.06686 -0.00004 -0.00001 0.00007 0.00006 2.06692 A85 2.10915 -0.00001 -0.00000 -0.00023 -0.00023 2.10892 A86 2.07962 -0.00005 0.00002 -0.00065 -0.00063 2.07899 A87 2.09441 0.00006 -0.00002 0.00088 0.00086 2.09527 A88 2.09766 -0.00002 0.00000 -0.00005 -0.00005 2.09761 A89 2.08732 0.00011 0.00002 0.00030 0.00032 2.08764 A90 2.09820 -0.00009 -0.00002 -0.00025 -0.00028 2.09793 A91 2.08602 0.00012 0.00000 0.00061 0.00062 2.08664 A92 2.09880 -0.00007 -0.00000 -0.00032 -0.00032 2.09848 A93 2.09836 -0.00005 -0.00000 -0.00029 -0.00030 2.09807 A94 2.10111 -0.00012 -0.00001 -0.00040 -0.00041 2.10070 A95 2.09723 -0.00006 -0.00001 -0.00020 -0.00021 2.09702 A96 2.08485 0.00018 0.00002 0.00060 0.00062 2.08547 A97 2.10551 0.00007 0.00002 -0.00000 0.00002 2.10553 A98 2.08779 -0.00009 0.00001 -0.00051 -0.00049 2.08730 A99 2.08988 0.00002 -0.00003 0.00051 0.00048 2.09035 A100 2.11247 -0.00009 0.00018 0.00015 0.00033 2.11280 A101 2.10957 0.00015 -0.00026 0.00187 0.00161 2.11118 A102 2.06110 -0.00006 0.00008 -0.00206 -0.00198 2.05912 A103 2.11015 -0.00001 -0.00004 0.00069 0.00065 2.11080 A104 2.08346 0.00003 0.00001 0.00074 0.00075 2.08421 A105 2.08956 -0.00002 0.00002 -0.00143 -0.00141 2.08815 A106 2.10034 -0.00005 -0.00002 0.00036 0.00033 2.10067 A107 2.08546 0.00011 0.00004 -0.00022 -0.00017 2.08529 A108 2.09736 -0.00006 -0.00002 -0.00014 -0.00016 2.09720 A109 2.08428 0.00013 0.00004 -0.00025 -0.00022 2.08406 A110 2.09951 -0.00007 -0.00002 0.00003 0.00001 2.09952 A111 2.09935 -0.00006 -0.00002 0.00021 0.00019 2.09954 A112 2.09937 -0.00004 -0.00002 0.00010 0.00009 2.09946 A113 2.09768 -0.00006 -0.00002 0.00002 0.00001 2.09768 A114 2.08612 0.00009 0.00003 -0.00013 -0.00010 2.08602 A115 2.11088 0.00002 -0.00004 0.00106 0.00102 2.11190 A116 2.08870 -0.00001 0.00000 0.00001 0.00000 2.08870 A117 2.08358 -0.00001 0.00004 -0.00109 -0.00106 2.08252 A118 2.18379 0.00100 0.00051 0.00655 0.00693 2.19072 A119 2.04216 -0.00042 -0.00051 -0.00494 -0.00557 2.03660 A120 2.05721 -0.00058 0.00001 -0.00179 -0.00185 2.05537 A121 2.10882 0.00024 -0.00003 0.00011 0.00010 2.10892 A122 2.10405 0.00014 0.00009 0.00141 0.00148 2.10553 A123 2.07031 -0.00038 -0.00005 -0.00152 -0.00158 2.06873 A124 2.10531 0.00007 0.00003 0.00077 0.00080 2.10611 A125 2.07972 0.00005 -0.00003 -0.00008 -0.00011 2.07960 A126 2.09816 -0.00012 0.00001 -0.00069 -0.00069 2.09747 A127 2.07998 -0.00007 -0.00000 -0.00020 -0.00021 2.07976 A128 2.10270 -0.00002 0.00002 -0.00013 -0.00010 2.10260 A129 2.10050 0.00009 -0.00002 0.00033 0.00031 2.10082 A130 2.09712 0.00007 -0.00003 -0.00079 -0.00082 2.09631 A131 2.09896 -0.00005 0.00003 0.00002 0.00004 2.09900 A132 2.08710 -0.00002 -0.00000 0.00077 0.00077 2.08787 A133 2.11792 0.00028 0.00003 0.00187 0.00192 2.11985 A134 2.08488 -0.00007 0.00002 -0.00187 -0.00186 2.08302 A135 2.08039 -0.00021 -0.00005 -0.00001 -0.00007 2.08032 D1 1.06926 0.00021 0.00051 -0.00752 -0.00701 1.06225 D2 -2.08584 0.00000 0.00106 -0.01359 -0.01253 -2.09837 D3 -0.61088 0.00027 0.00036 -0.01089 -0.01052 -0.62141 D4 2.51720 0.00007 0.00090 -0.01695 -0.01604 2.50116 D5 -2.68911 0.00045 0.00091 0.00630 0.00722 -2.68189 D6 0.43897 0.00025 0.00145 0.00024 0.00170 0.44068 D7 -1.08475 -0.00036 0.00009 -0.00956 -0.00948 -1.09424 D8 2.05597 -0.00025 -0.00064 -0.01976 -0.02043 2.03555 D9 0.60692 -0.00050 0.00019 -0.01358 -0.01341 0.59351 D10 -2.53554 -0.00038 -0.00054 -0.02379 -0.02435 -2.55989 D11 2.72280 -0.00029 -0.00004 -0.02400 -0.02403 2.69878 D12 -0.41966 -0.00018 -0.00077 -0.03420 -0.03497 -0.45462 D13 0.94196 0.00005 -0.00019 0.00863 0.00843 0.95039 D14 -2.20377 -0.00023 -0.00085 0.03402 0.03312 -2.17066 D15 -0.96229 0.00060 -0.00000 0.01105 0.01107 -0.95123 D16 2.17516 0.00033 -0.00067 0.03644 0.03575 2.21091 D17 3.06988 -0.00010 -0.00048 0.00695 0.00652 3.07640 D18 -0.07585 -0.00037 -0.00114 0.03234 0.03121 -0.04465 D19 -2.16387 -0.00057 0.00009 -0.13730 -0.13725 -2.30112 D20 0.98512 -0.00043 -0.00047 -0.10919 -0.10968 0.87544 D21 0.26290 -0.00078 0.00023 -0.12445 -0.12418 0.13871 D22 -2.87130 -0.00064 -0.00033 -0.09634 -0.09661 -2.96791 D23 2.21860 -0.00037 0.00039 -0.12485 -0.12449 2.09412 D24 -0.91559 -0.00023 -0.00017 -0.09674 -0.09692 -1.01250 D25 0.02310 -0.00028 -0.00049 0.01265 0.01215 0.03525 D26 -3.07607 -0.00010 -0.00046 0.01947 0.01902 -3.05704 D27 -3.10424 -0.00007 -0.00107 0.01901 0.01794 -3.08630 D28 0.07978 0.00012 -0.00104 0.02584 0.02481 0.10459 D29 -2.41293 -0.00001 0.00016 -0.05845 -0.05828 -2.47121 D30 0.71932 0.00009 0.00027 -0.06271 -0.06244 0.65689 D31 0.71244 -0.00026 0.00082 -0.06573 -0.06491 0.64753 D32 -2.43849 -0.00016 0.00092 -0.06999 -0.06907 -2.50756 D33 -1.09661 0.00000 0.00035 -0.01045 -0.01011 -1.10672 D34 0.58363 0.00020 0.00038 -0.00749 -0.00710 0.57653 D35 2.82741 0.00013 0.00037 -0.01127 -0.01091 2.81650 D36 2.00408 -0.00018 0.00032 -0.01684 -0.01652 1.98756 D37 -2.59886 0.00002 0.00036 -0.01388 -0.01351 -2.61237 D38 -0.35509 -0.00005 0.00035 -0.01766 -0.01731 -0.37240 D39 1.04316 -0.00002 -0.00111 0.03032 0.02921 1.07237 D40 -2.09486 0.00004 -0.00117 0.02917 0.02800 -2.06685 D41 -2.05002 0.00020 -0.00107 0.03797 0.03689 -2.01313 D42 1.09515 0.00026 -0.00113 0.03682 0.03568 1.13083 D43 1.08196 0.00006 0.00026 -0.00563 -0.00537 1.07659 D44 -2.08022 0.00020 0.00051 0.00330 0.00383 -2.07639 D45 -0.61362 0.00010 0.00023 -0.00424 -0.00401 -0.61763 D46 2.50739 0.00023 0.00049 0.00470 0.00519 2.51258 D47 -2.84879 0.00013 0.00007 -0.00790 -0.00784 -2.85663 D48 0.27222 0.00027 0.00033 0.00104 0.00136 0.27358 D49 -0.92684 -0.00021 -0.00012 -0.00183 -0.00195 -0.92879 D50 2.21911 0.00007 0.00058 -0.02848 -0.02791 2.19120 D51 0.95814 -0.00032 -0.00023 -0.00521 -0.00545 0.95269 D52 -2.17911 -0.00004 0.00047 -0.03186 -0.03141 -2.21052 D53 -3.12599 -0.00038 0.00003 0.00264 0.00267 -3.12332 D54 0.01995 -0.00010 0.00073 -0.02401 -0.02329 -0.00334 D55 -1.91358 -0.00023 0.00068 0.01330 0.01398 -1.89960 D56 1.19966 -0.00007 0.00051 0.01689 0.01738 1.21704 D57 2.09191 -0.00012 0.00085 0.01624 0.01711 2.10901 D58 -1.07804 0.00004 0.00068 0.01983 0.02051 -1.05752 D59 0.09850 -0.00023 0.00062 0.00782 0.00844 0.10693 D60 -3.07145 -0.00007 0.00044 0.01140 0.01185 -3.05961 D61 -0.00135 0.00023 -0.00025 0.01081 0.01056 0.00921 D62 3.14108 0.00013 0.00045 0.02065 0.02109 -3.12101 D63 -3.12215 0.00011 -0.00051 0.00175 0.00125 -3.12091 D64 0.02028 -0.00000 0.00019 0.01159 0.01178 0.03205 D65 -1.09687 -0.00015 0.00041 0.02343 0.02383 -1.07304 D66 2.05379 -0.00007 0.00054 0.02232 0.02286 2.07665 D67 2.02068 0.00001 0.00071 0.03387 0.03458 2.05526 D68 -1.11184 0.00009 0.00085 0.03276 0.03361 -1.07823 D69 -1.27729 0.00004 0.00075 0.11132 0.11206 -1.16523 D70 1.88183 0.00028 0.00038 0.11734 0.11771 1.99953 D71 1.86331 0.00016 -0.00009 0.09963 0.09955 1.96287 D72 -1.26076 0.00041 -0.00046 0.10565 0.10520 -1.15556 D73 -3.13322 0.00018 -0.00031 0.00429 0.00398 -3.12924 D74 0.00006 0.00017 0.00010 0.00065 0.00075 0.00080 D75 -0.00875 -0.00006 0.00005 -0.00158 -0.00153 -0.01028 D76 3.12452 -0.00008 0.00046 -0.00522 -0.00476 3.11976 D77 3.13285 -0.00012 0.00020 -0.00288 -0.00268 3.13017 D78 -0.01145 -0.00019 0.00013 -0.00336 -0.00323 -0.01468 D79 0.00841 0.00012 -0.00016 0.00301 0.00285 0.01126 D80 -3.13589 0.00005 -0.00024 0.00254 0.00230 -3.13359 D81 0.00164 -0.00001 0.00010 -0.00090 -0.00080 0.00084 D82 3.14009 -0.00002 0.00010 0.00044 0.00054 3.14063 D83 -3.13160 0.00001 -0.00031 0.00275 0.00244 -3.12916 D84 0.00684 -0.00000 -0.00030 0.00409 0.00379 0.01063 D85 0.00596 0.00003 -0.00014 0.00199 0.00184 0.00780 D86 3.14147 0.00006 -0.00013 0.00267 0.00254 -3.13917 D87 -3.13247 0.00003 -0.00015 0.00064 0.00049 -3.13198 D88 0.00305 0.00007 -0.00014 0.00132 0.00118 0.00423 D89 -0.00630 0.00003 0.00004 -0.00056 -0.00053 -0.00683 D90 3.13302 0.00005 0.00000 0.00041 0.00041 3.13342 D91 3.14137 -0.00000 0.00003 -0.00125 -0.00122 3.14015 D92 -0.00250 0.00002 -0.00001 -0.00028 -0.00029 -0.00279 D93 -0.00096 -0.00010 0.00011 -0.00197 -0.00186 -0.00282 D94 -3.13982 -0.00003 0.00019 -0.00149 -0.00130 -3.14112 D95 -3.14029 -0.00012 0.00015 -0.00294 -0.00278 3.14011 D96 0.00403 -0.00005 0.00023 -0.00245 -0.00222 0.00181 D97 -3.12229 -0.00001 0.00009 -0.00030 -0.00020 -3.12250 D98 0.01172 0.00010 0.00011 -0.00220 -0.00209 0.00963 D99 0.01040 -0.00009 -0.00004 0.00079 0.00075 0.01114 D100 -3.13878 0.00002 -0.00003 -0.00111 -0.00114 -3.13992 D101 3.12811 -0.00002 -0.00005 0.00061 0.00056 3.12867 D102 -0.01164 -0.00002 -0.00008 0.00192 0.00184 -0.00981 D103 -0.00466 0.00006 0.00009 -0.00047 -0.00038 -0.00504 D104 3.13878 0.00006 0.00005 0.00084 0.00089 3.13967 D105 -0.01030 0.00007 -0.00002 -0.00084 -0.00087 -0.01117 D106 3.13124 0.00010 -0.00007 -0.00017 -0.00024 3.13100 D107 3.13890 -0.00004 -0.00004 0.00106 0.00102 3.13992 D108 -0.00274 -0.00001 -0.00008 0.00173 0.00165 -0.00110 D109 0.00423 -0.00003 0.00004 0.00056 0.00061 0.00483 D110 -3.13700 -0.00004 0.00002 0.00055 0.00057 -3.13642 D111 -3.13731 -0.00005 0.00009 -0.00012 -0.00003 -3.13734 D112 0.00465 -0.00006 0.00007 -0.00013 -0.00006 0.00459 D113 0.00150 0.00000 -0.00000 -0.00024 -0.00024 0.00126 D114 -3.13963 -0.00004 0.00001 -0.00003 -0.00002 -3.13965 D115 -3.14046 0.00001 0.00002 -0.00023 -0.00021 -3.14067 D116 0.00160 -0.00003 0.00004 -0.00003 0.00001 0.00161 D117 -0.00123 -0.00002 -0.00006 0.00020 0.00014 -0.00109 D118 3.13851 -0.00002 -0.00003 -0.00112 -0.00115 3.13736 D119 3.13990 0.00002 -0.00008 -0.00000 -0.00008 3.13982 D120 -0.00354 0.00002 -0.00004 -0.00132 -0.00137 -0.00491 D121 3.11270 0.00024 -0.00011 -0.00064 -0.00076 3.11194 D122 -0.04174 0.00034 -0.00017 -0.00095 -0.00113 -0.04287 D123 -0.00087 0.00007 0.00006 -0.00423 -0.00417 -0.00504 D124 3.12787 0.00018 0.00000 -0.00455 -0.00454 3.12333 D125 -3.11357 -0.00023 0.00015 -0.00032 -0.00018 -3.11374 D126 0.02337 -0.00018 0.00024 -0.00134 -0.00110 0.02227 D127 0.00072 -0.00008 -0.00002 0.00310 0.00308 0.00380 D128 3.13765 -0.00003 0.00008 0.00209 0.00217 3.13982 D129 -0.00013 -0.00002 -0.00005 0.00250 0.00244 0.00231 D130 3.14119 -0.00002 -0.00003 0.00156 0.00153 -3.14046 D131 -3.12886 -0.00013 0.00000 0.00282 0.00282 -3.12604 D132 0.01246 -0.00013 0.00003 0.00188 0.00191 0.01437 D133 0.00129 -0.00002 0.00001 0.00048 0.00049 0.00178 D134 -3.13985 -0.00002 0.00003 -0.00059 -0.00057 -3.14042 D135 -3.14003 -0.00003 -0.00002 0.00143 0.00141 -3.13862 D136 0.00201 -0.00002 -0.00000 0.00035 0.00035 0.00236 D137 -0.00143 0.00002 0.00003 -0.00162 -0.00159 -0.00302 D138 -3.14124 0.00001 0.00001 -0.00142 -0.00140 3.14054 D139 3.13971 0.00002 0.00001 -0.00055 -0.00053 3.13918 D140 -0.00010 0.00001 -0.00001 -0.00034 -0.00035 -0.00045 D141 0.00043 0.00003 -0.00003 -0.00020 -0.00023 0.00020 D142 -3.13651 -0.00002 -0.00013 0.00081 0.00069 -3.13583 D143 3.14025 0.00004 -0.00001 -0.00040 -0.00041 3.13984 D144 0.00331 -0.00001 -0.00011 0.00061 0.00050 0.00381 D145 -3.13322 0.00001 0.00006 -0.00186 -0.00180 -3.13502 D146 0.00632 -0.00003 0.00006 -0.00169 -0.00163 0.00469 D147 0.00492 -0.00005 0.00011 -0.00074 -0.00063 0.00429 D148 -3.13873 -0.00008 0.00012 -0.00058 -0.00046 -3.13918 D149 3.12639 0.00001 -0.00008 0.00169 0.00161 3.12801 D150 -0.01087 -0.00000 -0.00003 0.00150 0.00147 -0.00940 D151 -0.01167 0.00007 -0.00014 0.00056 0.00042 -0.01125 D152 3.13425 0.00005 -0.00009 0.00037 0.00028 3.13453 D153 0.00310 -0.00001 -0.00001 0.00045 0.00043 0.00353 D154 -3.13708 -0.00007 0.00004 0.00014 0.00018 -3.13690 D155 -3.13642 0.00003 -0.00002 0.00028 0.00026 -3.13616 D156 0.00659 -0.00003 0.00003 -0.00002 0.00001 0.00659 D157 -0.00448 0.00004 -0.00006 0.00005 -0.00001 -0.00449 D158 3.13915 0.00000 0.00003 -0.00054 -0.00052 3.13864 D159 3.13569 0.00010 -0.00012 0.00036 0.00024 3.13593 D160 -0.00386 0.00006 -0.00003 -0.00024 -0.00026 -0.00413 D161 -0.00226 -0.00002 0.00004 -0.00024 -0.00019 -0.00246 D162 3.13875 0.00004 -0.00002 0.00015 0.00013 3.13888 D163 3.13729 0.00002 -0.00005 0.00036 0.00031 3.13760 D164 -0.00488 0.00008 -0.00011 0.00074 0.00063 -0.00425 D165 0.01047 -0.00004 0.00006 -0.00008 -0.00001 0.01046 D166 -3.13545 -0.00002 0.00002 0.00011 0.00013 -3.13532 D167 -3.13054 -0.00009 0.00012 -0.00046 -0.00033 -3.13088 D168 0.00672 -0.00008 0.00008 -0.00027 -0.00019 0.00652 D169 -3.13172 0.00002 0.00002 0.00072 0.00073 -3.13099 D170 0.01576 0.00001 0.00005 0.00241 0.00247 0.01823 D171 0.01895 -0.00008 -0.00008 0.00484 0.00476 0.02371 D172 -3.11675 -0.00009 -0.00004 0.00654 0.00649 -3.11025 D173 3.12617 -0.00001 -0.00005 -0.00064 -0.00069 3.12548 D174 -0.02263 -0.00002 0.00015 -0.00511 -0.00496 -0.02759 D175 -0.02449 0.00009 0.00005 -0.00477 -0.00472 -0.02921 D176 3.10989 0.00007 0.00025 -0.00924 -0.00899 3.10091 D177 -0.00256 0.00002 0.00006 -0.00159 -0.00153 -0.00409 D178 -3.13610 -0.00002 0.00011 -0.00086 -0.00075 -3.13685 D179 3.13312 0.00003 0.00002 -0.00329 -0.00326 3.12986 D180 -0.00042 -0.00002 0.00007 -0.00255 -0.00248 -0.00290 D181 -0.00883 0.00003 -0.00001 -0.00189 -0.00190 -0.01073 D182 -3.14024 -0.00001 -0.00001 -0.00036 -0.00037 -3.14062 D183 3.12466 0.00008 -0.00006 -0.00263 -0.00269 3.12197 D184 -0.00676 0.00004 -0.00007 -0.00110 -0.00116 -0.00792 D185 0.00333 -0.00003 -0.00003 0.00197 0.00194 0.00527 D186 -3.13255 0.00001 -0.00016 0.00328 0.00312 -3.12943 D187 3.13475 0.00001 -0.00002 0.00043 0.00041 3.13516 D188 -0.00113 0.00005 -0.00015 0.00174 0.00159 0.00046 D189 0.01365 -0.00003 0.00000 0.00144 0.00145 0.01510 D190 -3.12075 -0.00002 -0.00020 0.00589 0.00570 -3.11505 D191 -3.13361 -0.00006 0.00013 0.00015 0.00028 -3.13333 D192 0.01517 -0.00005 -0.00007 0.00459 0.00453 0.01970 D193 -3.13690 0.00010 -0.00039 0.01952 0.01922 -3.11768 D194 0.00441 0.00010 -0.00026 0.01537 0.01517 0.01959 D195 -0.00276 -0.00004 0.00018 -0.00882 -0.00864 -0.01140 D196 3.13855 -0.00004 0.00031 -0.01297 -0.01268 3.12587 D197 3.13656 -0.00008 0.00036 -0.01830 -0.01783 3.11873 D198 -0.00601 -0.00010 0.00022 -0.01849 -0.01818 -0.02418 D199 0.00181 0.00005 -0.00016 0.00767 0.00749 0.00930 D200 -3.14075 0.00003 -0.00030 0.00748 0.00714 -3.13361 D201 0.00181 0.00002 -0.00008 0.00369 0.00363 0.00544 D202 -3.13903 -0.00000 -0.00002 0.00154 0.00151 -3.13751 D203 -3.13951 0.00003 -0.00021 0.00776 0.00759 -3.13192 D204 0.00284 0.00000 -0.00015 0.00561 0.00547 0.00831 D205 0.00020 -0.00001 -0.00004 0.00289 0.00284 0.00304 D206 3.14145 -0.00001 0.00002 0.00036 0.00037 -3.14136 D207 3.14102 0.00001 -0.00010 0.00507 0.00498 -3.13718 D208 -0.00091 0.00001 -0.00004 0.00254 0.00251 0.00160 D209 -0.00116 0.00002 0.00006 -0.00407 -0.00401 -0.00517 D210 3.14000 -0.00002 0.00017 -0.00505 -0.00487 3.13513 D211 3.14078 0.00002 -0.00000 -0.00154 -0.00155 3.13923 D212 -0.00125 -0.00002 0.00011 -0.00252 -0.00240 -0.00366 D213 0.00013 -0.00004 0.00004 -0.00130 -0.00123 -0.00110 D214 -3.14049 -0.00002 0.00018 -0.00111 -0.00089 -3.14138 D215 -3.14103 -0.00000 -0.00007 -0.00032 -0.00038 -3.14141 D216 0.00153 0.00002 0.00007 -0.00013 -0.00004 0.00150 Item Value Threshold Converged? Maximum Force 0.000998 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.480403 0.001800 NO RMS Displacement 0.087145 0.001200 NO Predicted change in Energy=-3.280656D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C43H30O Framework group C1[X(C43H30O)] Deg. of freedom 216 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 -1.227077 0.100696 0.752386 2 6 0 -0.833572 -1.168535 -0.047536 3 6 0 0.519953 -1.284834 -0.031151 4 6 0 1.118840 -0.128514 0.824846 5 6 0 0.762018 1.205058 0.110600 6 6 0 -0.587476 1.330660 0.063464 7 6 0 -1.295887 2.472576 -0.570751 8 6 0 -2.061131 2.283741 -1.735156 9 6 0 -2.714998 3.356806 -2.340538 10 6 0 -2.615356 4.638353 -1.794062 11 6 0 -1.850061 4.839680 -0.644337 12 6 0 -1.194549 3.767092 -0.038551 13 1 0 -0.600096 3.926433 0.856197 14 1 0 -1.760388 5.834890 -0.216069 15 1 0 -3.126398 5.474601 -2.263924 16 1 0 -3.301253 3.190732 -3.240971 17 1 0 -2.133358 1.291304 -2.172128 18 6 0 1.743883 2.182427 -0.416230 19 6 0 2.658613 2.826139 0.434637 20 6 0 3.562278 3.760493 -0.069605 21 6 0 3.579249 4.060136 -1.433397 22 6 0 2.680788 3.422033 -2.289823 23 6 0 1.770871 2.492140 -1.786143 24 1 0 1.070964 2.000967 -2.455621 25 1 0 2.686069 3.646053 -3.353702 26 1 0 4.287889 4.785380 -1.825018 27 1 0 4.255229 4.254817 0.606706 28 1 0 2.653740 2.598393 1.496162 29 6 0 -0.075229 -0.054720 1.827276 30 8 0 -0.145161 -0.116277 3.021775 31 6 0 2.535372 -0.309821 1.327930 32 6 0 2.817954 -0.543569 2.682834 33 6 0 4.133758 -0.741945 3.110485 34 6 0 5.187383 -0.708075 2.198117 35 6 0 4.918284 -0.471492 0.848710 36 6 0 3.607191 -0.274922 0.419770 37 1 0 3.412998 -0.097422 -0.633194 38 1 0 5.729290 -0.441163 0.125454 39 1 0 6.209642 -0.863888 2.534102 40 1 0 4.330123 -0.922506 4.164614 41 1 0 2.009817 -0.557979 3.404099 42 6 0 1.339488 -2.288648 -0.748422 43 6 0 1.306230 -2.338890 -2.152605 44 6 0 2.062064 -3.279225 -2.852325 45 6 0 2.862779 -4.190586 -2.161628 46 6 0 2.905722 -4.150570 -0.766898 47 6 0 2.157014 -3.205569 -0.065255 48 1 0 2.202117 -3.179306 1.018853 49 1 0 3.524058 -4.857385 -0.219109 50 1 0 3.450044 -4.925565 -2.706032 51 1 0 2.024808 -3.297559 -3.938811 52 1 0 0.679966 -1.633983 -2.692100 53 6 0 -1.813599 -2.076790 -0.677881 54 6 0 -1.618086 -3.470322 -0.675312 55 6 0 -2.537668 -4.323904 -1.281506 56 6 0 -3.677644 -3.807881 -1.901019 57 6 0 -3.895238 -2.429475 -1.896852 58 6 0 -2.979356 -1.574913 -1.285116 59 1 0 -3.176406 -0.508744 -1.269460 60 1 0 -4.784338 -2.014936 -2.365576 61 1 0 -4.394713 -4.474749 -2.372758 62 1 0 -2.365273 -5.397202 -1.261557 63 1 0 -0.741997 -3.884508 -0.187854 64 6 0 -2.606833 0.115593 1.385724 65 6 0 -3.531452 1.163954 1.297428 66 6 0 -4.768167 1.085266 1.945231 67 6 0 -5.105276 -0.036179 2.698710 68 6 0 -4.189665 -1.085318 2.804446 69 6 0 -2.960257 -1.006861 2.157166 70 1 0 -2.259540 -1.831394 2.249314 71 1 0 -4.431852 -1.966642 3.392983 72 1 0 -6.067764 -0.094000 3.200809 73 1 0 -5.466972 1.913510 1.855163 74 1 0 -3.302037 2.054335 0.729254 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0954177 0.0823681 0.0616523 Standard basis: 6-31G(d) (6D, 7F) There are 720 symmetry adapted cartesian basis functions of A symmetry. There are 720 symmetry adapted basis functions of A symmetry. 720 basis functions, 1352 primitive gaussians, 720 cartesian basis functions 148 alpha electrons 148 beta electrons nuclear repulsion energy 5097.4967618784 Hartrees. NAtoms= 74 NActive= 74 NUniq= 74 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T 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= 720 RedAO= T EigKep= 3.03D-04 NBF= 720 NBsUse= 720 1.00D-06 EigRej= -1.00D+00 NBFU= 720 Initial guess from the checkpoint file: "/scratch/webmo-5066/610412/Gau-6467.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999940 -0.003613 0.000835 0.010308 Ang= -1.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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= 2001 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1731.81624004 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=T 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 0.000658252 0.001729204 -0.001063237 2 6 -0.000278961 -0.000559921 -0.000308363 3 6 0.000357107 0.001274992 -0.000125967 4 6 0.000704984 -0.001422143 -0.001107254 5 6 0.000342252 0.000823341 -0.001214677 6 6 -0.000802141 -0.001134861 -0.000597587 7 6 -0.001863971 0.000260526 0.000786289 8 6 0.000060373 0.000533964 -0.000310272 9 6 -0.000036513 0.000028776 0.000028414 10 6 -0.000061531 -0.000263315 0.000237390 11 6 0.000368739 0.000292571 -0.000144226 12 6 0.000130959 -0.000156196 -0.000225114 13 1 -0.000149237 -0.000072641 -0.000042323 14 1 -0.000153932 0.000071021 0.000219258 15 1 0.000007616 0.000097598 0.000119944 16 1 0.000221775 0.000061206 -0.000127818 17 1 0.000002795 0.000066597 -0.000240463 18 6 0.000643510 -0.000372499 0.001296494 19 6 -0.000444441 -0.000208203 -0.000541639 20 6 0.000099624 0.000198110 -0.000114910 21 6 -0.000016354 -0.000031303 0.000003946 22 6 -0.000056877 -0.000074866 0.000279300 23 6 0.000199269 0.000026491 -0.000066337 24 1 0.000114414 0.000028999 -0.000071219 25 1 0.000058468 0.000201552 -0.000137227 26 1 -0.000138069 0.000074021 0.000013474 27 1 -0.000139085 -0.000103575 0.000212925 28 1 0.000065020 -0.000026127 0.000112033 29 6 -0.000618574 0.001615299 0.002373720 30 8 -0.000091058 -0.001448792 -0.000468946 31 6 0.000004442 0.000071568 0.000005241 32 6 0.000219647 -0.000165637 -0.000434671 33 6 -0.000134405 -0.000015394 -0.000225103 34 6 0.000243211 0.000067191 0.000057470 35 6 0.000015719 -0.000123122 0.000028848 36 6 -0.000456513 0.000264520 0.000526553 37 1 0.000017816 0.000177526 0.000145581 38 1 -0.000115526 0.000164203 -0.000084582 39 1 -0.000163882 -0.000086228 -0.000055609 40 1 -0.000061416 -0.000202716 -0.000025780 41 1 0.000034986 0.000013809 0.000620062 42 6 0.000595941 0.000060565 0.000439108 43 6 0.000067424 -0.000042407 -0.000116139 44 6 0.000014504 -0.000230658 -0.000155834 45 6 -0.000039518 -0.000225579 0.000098991 46 6 -0.000030735 0.000567281 -0.000207283 47 6 -0.000040173 -0.000397692 0.000139840 48 1 -0.000015828 0.000088121 -0.000120751 49 1 -0.000005869 -0.000279711 -0.000145957 50 1 -0.000053978 0.000017423 -0.000124911 51 1 -0.000035721 0.000307139 -0.000005553 52 1 0.000030053 0.000125934 0.000133230 53 6 -0.000502196 -0.000452338 -0.000321725 54 6 -0.000092687 -0.000034637 0.000392902 55 6 0.000292534 0.000316023 -0.000015365 56 6 -0.000129994 0.000053835 0.000069711 57 6 0.000030171 -0.000288429 -0.000272336 58 6 0.000036845 -0.000190445 0.000625926 59 1 0.000022822 -0.000172327 -0.000083077 60 1 0.000173598 0.000217811 0.000089741 61 1 0.000114009 -0.000004687 -0.000076744 62 1 -0.000004420 -0.000198311 -0.000192841 63 1 -0.000228986 -0.000184042 0.000042908 64 6 -0.000246540 -0.000218823 0.001376915 65 6 0.000873671 0.000335686 -0.000459225 66 6 0.000108443 -0.000425321 -0.000221683 67 6 -0.000054222 0.000257065 0.000171654 68 6 -0.000151089 -0.000035542 -0.000111816 69 6 -0.000015582 -0.000020600 -0.000053300 70 1 -0.000253699 0.000028577 -0.000290742 71 1 0.000104956 -0.000183382 -0.000063035 72 1 0.000149803 -0.000121791 0.000018090 73 1 0.000145737 0.000095380 0.000171476 74 1 0.000352235 -0.000439666 -0.000065792 ------------------------------------------------------------------- Cartesian Forces: Max 0.002373720 RMS 0.000442642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003135253 RMS 0.000380357 Search for a local minimum. Step number 23 out of a maximum of 442 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 19 18 22 23 DE= -3.52D-04 DEPred=-3.28D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 4.11D-01 DXNew= 6.8196D-01 1.2343D+00 Trust test= 1.07D+00 RLast= 4.11D-01 DXMaxT set to 6.82D-01 ITU= 1 0 0 -1 -1 0 0 1 1 1 1 1 1 1 1 1 0 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00102 0.00549 0.00717 0.00847 0.01207 Eigenvalues --- 0.01423 0.01552 0.01657 0.01879 0.01932 Eigenvalues --- 0.02023 0.02091 0.02145 0.02554 0.02599 Eigenvalues --- 0.02684 0.02766 0.02771 0.02777 0.02784 Eigenvalues --- 0.02795 0.02798 0.02801 0.02805 0.02808 Eigenvalues --- 0.02813 0.02815 0.02817 0.02820 0.02824 Eigenvalues --- 0.02825 0.02833 0.02838 0.02841 0.02842 Eigenvalues --- 0.02844 0.02845 0.02850 0.02852 0.02861 Eigenvalues --- 0.02863 0.02863 0.02864 0.02864 0.02865 Eigenvalues --- 0.02865 0.02866 0.02867 0.02867 0.02867 Eigenvalues --- 0.02869 0.02871 0.02871 0.02873 0.02874 Eigenvalues --- 0.02876 0.02876 0.02877 0.02879 0.02880 Eigenvalues --- 0.02883 0.02888 0.02890 0.02916 0.02946 Eigenvalues --- 0.03090 0.03265 0.04363 0.05002 0.06741 Eigenvalues --- 0.08628 0.10344 0.11482 0.14549 0.15576 Eigenvalues --- 0.15804 0.15917 0.15954 0.15978 0.15992 Eigenvalues --- 0.15997 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16008 Eigenvalues --- 0.16024 0.16031 0.16060 0.16102 0.16198 Eigenvalues --- 0.20774 0.21145 0.21843 0.21964 0.21980 Eigenvalues --- 0.21997 0.21999 0.21999 0.22000 0.22003 Eigenvalues --- 0.22005 0.22010 0.22019 0.22054 0.23251 Eigenvalues --- 0.23362 0.23464 0.23535 0.23714 0.23884 Eigenvalues --- 0.23938 0.24428 0.24892 0.25003 0.25067 Eigenvalues --- 0.25254 0.25462 0.25903 0.26342 0.26766 Eigenvalues --- 0.27419 0.28605 0.29905 0.30371 0.31218 Eigenvalues --- 0.33066 0.33122 0.33184 0.33202 0.33216 Eigenvalues --- 0.33223 0.33229 0.33231 0.33236 0.33242 Eigenvalues --- 0.33258 0.33271 0.33283 0.33293 0.33297 Eigenvalues --- 0.33299 0.33309 0.33313 0.33319 0.33323 Eigenvalues --- 0.33344 0.33356 0.33374 0.33398 0.33406 Eigenvalues --- 0.33569 0.33719 0.33885 0.34209 0.34855 Eigenvalues --- 0.38698 0.40378 0.44048 0.45915 0.46750 Eigenvalues --- 0.50130 0.50214 0.50260 0.50268 0.50360 Eigenvalues --- 0.50393 0.50418 0.50447 0.50531 0.50557 Eigenvalues --- 0.51110 0.51616 0.53522 0.54185 0.54366 Eigenvalues --- 0.54844 0.55433 0.55555 0.55703 0.55837 Eigenvalues --- 0.55965 0.56057 0.56279 0.56418 0.56467 Eigenvalues --- 0.56471 0.56485 0.56518 0.56643 0.56679 Eigenvalues --- 0.56702 0.56752 0.56785 0.56949 0.57002 Eigenvalues --- 0.57039 0.57092 0.57132 0.57194 0.58198 Eigenvalues --- 1.00890 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 RFO step: Lambda=-8.48576375D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.63015 -1.63015 Iteration 1 RMS(Cart)= 0.14526914 RMS(Int)= 0.00855120 Iteration 2 RMS(Cart)= 0.02382558 RMS(Int)= 0.00022084 Iteration 3 RMS(Cart)= 0.00046692 RMS(Int)= 0.00009619 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00009619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93101 0.00047 0.00796 0.00888 0.01682 2.94783 R2 2.92542 -0.00089 -0.00200 -0.00377 -0.00578 2.91965 R3 2.99168 -0.00044 0.00128 -0.00358 -0.00245 2.98923 R4 2.86907 -0.00133 0.00520 -0.00188 0.00332 2.87238 R5 2.56740 0.00046 0.00104 0.00006 0.00108 2.56848 R6 2.79188 0.00043 -0.00010 0.00333 0.00324 2.79512 R7 2.94487 -0.00083 0.00853 0.00813 0.01666 2.96152 R8 2.79894 0.00010 0.00082 0.00248 0.00331 2.80225 R9 2.93722 0.00044 -0.00054 -0.00376 -0.00426 2.93296 R10 2.94950 -0.00010 -0.00681 -0.01132 -0.01804 2.93146 R11 2.86125 -0.00023 0.00254 -0.00256 -0.00002 2.86123 R12 2.56275 0.00103 -0.00080 0.00748 0.00674 2.56948 R13 2.80092 0.00017 -0.00042 0.00110 0.00068 2.80159 R14 2.80804 -0.00019 -0.00159 -0.00322 -0.00481 2.80323 R15 2.65713 -0.00067 0.00416 0.00237 0.00654 2.66367 R16 2.65187 0.00016 -0.00031 -0.00058 -0.00088 2.65099 R17 2.63581 -0.00018 -0.00138 -0.00206 -0.00343 2.63238 R18 2.05372 -0.00023 0.00107 -0.00540 -0.00433 2.04939 R19 2.63949 -0.00027 0.00208 -0.00002 0.00205 2.64154 R20 2.05456 -0.00024 0.00156 -0.00129 0.00027 2.05482 R21 2.63756 0.00010 -0.00153 -0.00143 -0.00297 2.63459 R22 2.05385 -0.00014 0.00118 -0.00064 0.00054 2.05439 R23 2.63691 -0.00036 0.00221 -0.00011 0.00209 2.63900 R24 2.05442 -0.00026 0.00164 -0.00164 0.00001 2.05442 R25 2.05219 -0.00014 0.00057 -0.00082 -0.00026 2.05193 R26 2.65577 -0.00019 0.00104 -0.00051 0.00053 2.65630 R27 2.65459 -0.00016 0.00157 0.00112 0.00270 2.65728 R28 2.63472 -0.00017 0.00148 0.00078 0.00226 2.63698 R29 2.05166 -0.00004 0.00014 -0.00017 -0.00003 2.05163 R30 2.63886 -0.00007 -0.00035 -0.00077 -0.00112 2.63774 R31 2.05445 -0.00025 0.00154 -0.00133 0.00022 2.05467 R32 2.63742 -0.00015 0.00091 0.00027 0.00119 2.63860 R33 2.05409 -0.00015 0.00118 -0.00078 0.00040 2.05448 R34 2.63638 -0.00022 0.00009 -0.00112 -0.00103 2.63535 R35 2.05455 -0.00023 0.00149 -0.00133 0.00016 2.05471 R36 2.05218 -0.00014 0.00093 -0.00100 -0.00007 2.05211 R37 2.26413 -0.00117 0.00195 -0.00109 0.00085 2.26499 R38 2.65253 -0.00020 0.00114 -0.00087 0.00026 2.65279 R39 2.65557 -0.00030 0.00193 0.00064 0.00257 2.65813 R40 2.64128 -0.00023 0.00099 -0.00003 0.00096 2.64224 R41 2.04712 -0.00028 0.00146 -0.00113 0.00032 2.04744 R42 2.63458 -0.00004 -0.00049 -0.00091 -0.00140 2.63318 R43 2.05481 -0.00020 0.00134 -0.00127 0.00007 2.05489 R44 2.63837 -0.00010 0.00069 0.00046 0.00115 2.63953 R45 2.05466 -0.00019 0.00143 -0.00072 0.00070 2.05536 R46 2.63317 -0.00009 -0.00009 -0.00057 -0.00066 2.63251 R47 2.05429 -0.00022 0.00140 -0.00132 0.00007 2.05436 R48 2.05098 -0.00014 0.00081 -0.00152 -0.00071 2.05027 R49 2.65596 -0.00020 0.00004 -0.00082 -0.00078 2.65518 R50 2.65627 -0.00036 0.00160 0.00072 0.00233 2.65859 R51 2.63556 -0.00023 0.00148 0.00023 0.00171 2.63727 R52 2.05290 -0.00017 0.00116 -0.00148 -0.00032 2.05258 R53 2.63804 -0.00008 -0.00014 -0.00105 -0.00119 2.63685 R54 2.05466 -0.00027 0.00156 -0.00157 -0.00001 2.05465 R55 2.63799 0.00017 -0.00042 0.00020 -0.00022 2.63777 R56 2.05403 -0.00014 0.00117 -0.00047 0.00070 2.05473 R57 2.63608 -0.00035 0.00124 -0.00065 0.00059 2.63667 R58 2.05451 -0.00027 0.00160 -0.00158 0.00003 2.05454 R59 2.05104 0.00012 -0.00005 -0.00087 -0.00093 2.05011 R60 2.65919 0.00020 0.00255 0.00153 0.00408 2.66327 R61 2.65881 -0.00013 0.00254 0.00178 0.00432 2.66313 R62 2.63324 -0.00035 0.00084 -0.00037 0.00047 2.63371 R63 2.04989 -0.00026 -0.00021 -0.00199 -0.00220 2.04769 R64 2.63860 -0.00002 -0.00011 -0.00079 -0.00091 2.63770 R65 2.05458 -0.00026 0.00157 -0.00160 -0.00003 2.05456 R66 2.63708 -0.00002 -0.00046 -0.00071 -0.00116 2.63592 R67 2.05402 -0.00014 0.00121 -0.00062 0.00058 2.05460 R68 2.63435 -0.00027 0.00053 -0.00049 0.00005 2.63440 R69 2.05455 -0.00027 0.00154 -0.00158 -0.00004 2.05450 R70 2.04910 0.00014 -0.00060 -0.00255 -0.00315 2.04596 R71 2.64682 -0.00040 0.00161 0.00130 0.00298 2.64979 R72 2.65904 -0.00029 0.00129 -0.00096 0.00040 2.65944 R73 2.64245 -0.00042 0.00095 -0.00177 -0.00082 2.64162 R74 2.04251 0.00049 -0.00141 -0.00222 -0.00362 2.03888 R75 2.63141 0.00015 -0.00024 0.00043 0.00012 2.63153 R76 2.05488 -0.00024 0.00151 -0.00130 0.00021 2.05509 R77 2.63900 -0.00003 -0.00003 -0.00145 -0.00156 2.63745 R78 2.05436 -0.00019 0.00137 -0.00063 0.00074 2.05510 R79 2.62976 -0.00002 0.00022 0.00248 0.00271 2.63246 R80 2.05430 -0.00021 0.00123 -0.00123 -0.00000 2.05430 R81 2.05220 -0.00035 0.00144 -0.00433 -0.00289 2.04931 A1 1.89213 -0.00003 -0.00435 -0.00398 -0.00842 1.88371 A2 1.65614 -0.00014 -0.00836 0.00217 -0.00608 1.65006 A3 2.04175 0.00125 0.00851 0.00884 0.01722 2.05896 A4 1.65043 0.00067 0.00864 0.00161 0.01018 1.66061 A5 2.15714 -0.00171 0.01044 -0.01698 -0.00648 2.15066 A6 1.95945 0.00026 -0.02276 0.01416 -0.00852 1.95093 A7 1.89293 -0.00036 -0.00341 -0.00230 -0.00578 1.88715 A8 2.15895 0.00047 0.00385 0.00596 0.00980 2.16875 A9 2.23113 -0.00010 -0.00059 -0.00326 -0.00387 2.22727 A10 1.90284 0.00018 0.00148 0.00040 0.00162 1.90446 A11 2.21858 0.00076 0.00443 0.00350 0.00767 2.22625 A12 2.16066 -0.00096 -0.00637 -0.00514 -0.01169 2.14897 A13 1.87129 0.00006 -0.00607 0.00549 -0.00052 1.87077 A14 1.66479 -0.00016 -0.00342 -0.00870 -0.01205 1.65275 A15 2.04115 -0.00026 -0.00300 0.00208 -0.00096 2.04018 A16 1.64982 0.00017 0.00645 0.00505 0.01154 1.66136 A17 2.06031 0.00007 0.00710 -0.00449 0.00260 2.06291 A18 2.10365 0.00017 -0.00173 0.00074 -0.00122 2.10244 A19 1.90062 -0.00020 -0.00169 0.00086 -0.00103 1.89959 A20 2.18587 -0.00078 0.00354 -0.01714 -0.01390 2.17198 A21 2.19663 0.00099 -0.00162 0.01655 0.01460 2.21122 A22 1.89872 -0.00019 0.00294 -0.00332 -0.00047 1.89825 A23 2.21872 -0.00217 0.00162 -0.01409 -0.01261 2.20612 A24 2.16568 0.00236 -0.00467 0.01734 0.01253 2.17821 A25 2.10563 0.00016 -0.00037 0.00880 0.00836 2.11399 A26 2.10901 -0.00021 0.00121 -0.00613 -0.00499 2.10402 A27 2.06832 0.00005 -0.00100 -0.00285 -0.00388 2.06444 A28 2.10741 0.00005 -0.00013 0.00104 0.00091 2.10832 A29 2.08493 -0.00004 -0.00030 -0.00064 -0.00097 2.08395 A30 2.09079 -0.00001 0.00039 -0.00049 -0.00015 2.09064 A31 2.09742 0.00003 0.00046 0.00078 0.00124 2.09867 A32 2.08831 0.00006 0.00002 0.00075 0.00077 2.08908 A33 2.09745 -0.00009 -0.00048 -0.00154 -0.00202 2.09544 A34 2.08719 -0.00001 0.00009 -0.00091 -0.00084 2.08635 A35 2.09818 -0.00005 0.00010 0.00010 0.00021 2.09839 A36 2.09780 0.00006 -0.00019 0.00083 0.00064 2.09845 A37 2.09939 -0.00010 -0.00004 0.00019 0.00015 2.09953 A38 2.09644 0.00004 0.00029 0.00061 0.00091 2.09735 A39 2.08735 0.00006 -0.00025 -0.00081 -0.00105 2.08630 A40 2.10657 -0.00001 0.00059 0.00175 0.00234 2.10891 A41 2.07984 0.00008 -0.00075 -0.00032 -0.00108 2.07877 A42 2.09677 -0.00007 0.00016 -0.00144 -0.00129 2.09547 A43 2.11532 -0.00017 0.00091 -0.00550 -0.00459 2.11073 A44 2.09988 0.00019 -0.00087 0.00497 0.00409 2.10397 A45 2.06796 -0.00001 -0.00002 0.00049 0.00047 2.06843 A46 2.10581 0.00003 -0.00027 -0.00023 -0.00051 2.10531 A47 2.08628 -0.00000 0.00063 -0.00059 0.00004 2.08632 A48 2.09105 -0.00002 -0.00037 0.00088 0.00050 2.09155 A49 2.10005 -0.00005 0.00002 -0.00047 -0.00045 2.09960 A50 2.08616 0.00007 0.00026 0.00115 0.00141 2.08757 A51 2.09698 -0.00002 -0.00028 -0.00068 -0.00096 2.09602 A52 2.08675 0.00002 0.00030 0.00074 0.00104 2.08779 A53 2.09781 0.00002 -0.00037 -0.00038 -0.00075 2.09706 A54 2.09862 -0.00004 0.00007 -0.00036 -0.00029 2.09833 A55 2.09794 -0.00004 0.00019 -0.00002 0.00016 2.09810 A56 2.09801 -0.00005 -0.00040 -0.00107 -0.00146 2.09655 A57 2.08724 0.00009 0.00021 0.00109 0.00130 2.08853 A58 2.10780 0.00005 -0.00022 -0.00047 -0.00069 2.10712 A59 2.08185 -0.00001 -0.00101 -0.00059 -0.00160 2.08025 A60 2.09353 -0.00004 0.00122 0.00106 0.00228 2.09582 A61 1.69632 0.00010 0.00310 0.00467 0.00753 1.70385 A62 2.26463 -0.00029 -0.00368 0.00085 -0.00327 2.26136 A63 2.32202 0.00021 0.00024 -0.00393 -0.00413 2.31788 A64 2.12823 0.00039 -0.00328 -0.00290 -0.00618 2.12204 A65 2.08962 -0.00039 0.00432 0.00294 0.00725 2.09688 A66 2.06507 -0.00001 -0.00091 -0.00014 -0.00107 2.06401 A67 2.10423 0.00003 0.00067 0.00042 0.00108 2.10531 A68 2.08830 0.00003 -0.00117 -0.00129 -0.00246 2.08584 A69 2.09057 -0.00006 0.00049 0.00093 0.00142 2.09200 A70 2.10340 0.00005 -0.00056 -0.00004 -0.00061 2.10279 A71 2.08311 -0.00004 0.00037 -0.00020 0.00017 2.08328 A72 2.09668 -0.00001 0.00018 0.00025 0.00044 2.09711 A73 2.08398 -0.00011 0.00063 -0.00012 0.00050 2.08448 A74 2.09999 0.00009 0.00002 0.00094 0.00095 2.10095 A75 2.09921 0.00002 -0.00064 -0.00081 -0.00146 2.09775 A76 2.09761 0.00000 0.00007 0.00024 0.00031 2.09792 A77 2.09899 -0.00002 -0.00063 -0.00146 -0.00209 2.09690 A78 2.08659 0.00002 0.00055 0.00122 0.00178 2.08836 A79 2.11205 0.00005 0.00008 -0.00028 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0.00183 -3.14152 D144 0.00381 0.00002 0.00082 0.00270 0.00352 0.00733 D145 -3.13502 -0.00003 -0.00293 0.00030 -0.00263 -3.13765 D146 0.00469 -0.00010 -0.00265 -0.00333 -0.00597 -0.00128 D147 0.00429 0.00003 -0.00103 -0.00038 -0.00141 0.00288 D148 -3.13918 -0.00004 -0.00075 -0.00401 -0.00475 3.13925 D149 3.12801 0.00007 0.00263 0.00177 0.00440 3.13240 D150 -0.00940 0.00002 0.00240 -0.00027 0.00213 -0.00727 D151 -0.01125 0.00001 0.00068 0.00246 0.00315 -0.00810 D152 3.13453 -0.00004 0.00045 0.00043 0.00088 3.13541 D153 0.00353 -0.00005 0.00070 -0.00188 -0.00118 0.00235 D154 -3.13690 -0.00010 0.00029 -0.00543 -0.00514 3.14115 D155 -3.13616 0.00002 0.00042 0.00178 0.00221 -3.13396 D156 0.00659 -0.00002 0.00001 -0.00176 -0.00175 0.00484 D157 -0.00449 0.00002 -0.00002 0.00207 0.00205 -0.00244 D158 3.13864 0.00002 -0.00084 0.00082 -0.00003 3.13861 D159 3.13593 0.00007 0.00039 0.00563 0.00602 -3.14123 D160 -0.00413 0.00007 -0.00043 0.00438 0.00395 -0.00018 D161 -0.00246 0.00002 -0.00032 0.00001 -0.00031 -0.00277 D162 3.13888 0.00007 0.00021 0.00408 0.00429 -3.14002 D163 3.13760 0.00002 0.00050 0.00126 0.00176 3.13937 D164 -0.00425 0.00008 0.00103 0.00533 0.00636 0.00211 D165 0.01046 -0.00004 -0.00002 -0.00230 -0.00233 0.00813 D166 -3.13532 0.00001 0.00021 -0.00028 -0.00006 -3.13539 D167 -3.13088 -0.00009 -0.00055 -0.00635 -0.00690 -3.13778 D168 0.00652 -0.00004 -0.00031 -0.00432 -0.00464 0.00189 D169 -3.13099 0.00005 0.00120 0.00036 0.00157 -3.12942 D170 0.01823 0.00005 0.00403 -0.00241 0.00164 0.01987 D171 0.02371 -0.00016 0.00775 -0.00264 0.00510 0.02881 D172 -3.11025 -0.00016 0.01059 -0.00540 0.00517 -3.10509 D173 3.12548 -0.00006 -0.00113 0.00010 -0.00102 3.12446 D174 -0.02759 -0.00006 -0.00808 -0.00645 -0.01453 -0.04212 D175 -0.02921 0.00015 -0.00770 0.00298 -0.00471 -0.03392 D176 3.10091 0.00016 -0.01465 -0.00357 -0.01822 3.08269 D177 -0.00409 0.00006 -0.00249 0.00058 -0.00192 -0.00601 D178 -3.13685 -0.00000 -0.00121 -0.00280 -0.00402 -3.14087 D179 3.12986 0.00006 -0.00532 0.00336 -0.00196 3.12790 D180 -0.00290 -0.00000 -0.00404 -0.00002 -0.00406 -0.00696 D181 -0.01073 0.00005 -0.00310 0.00112 -0.00198 -0.01271 D182 -3.14062 -0.00002 -0.00060 -0.00009 -0.00070 -3.14132 D183 3.12197 0.00011 -0.00438 0.00452 0.00013 3.12211 D184 -0.00792 0.00005 -0.00189 0.00331 0.00142 -0.00650 D185 0.00527 -0.00006 0.00317 -0.00077 0.00240 0.00768 D186 -3.12943 -0.00002 0.00509 0.00323 0.00832 -3.12111 D187 3.13516 0.00001 0.00067 0.00045 0.00112 3.13628 D188 0.00046 0.00004 0.00259 0.00444 0.00703 0.00749 D189 0.01510 -0.00005 0.00236 -0.00128 0.00110 0.01620 D190 -3.11505 -0.00005 0.00928 0.00524 0.01453 -3.10053 D191 -3.13333 -0.00008 0.00046 -0.00525 -0.00479 -3.13812 D192 0.01970 -0.00008 0.00738 0.00126 0.00864 0.02833 D193 -3.11768 0.00015 0.03132 0.00874 0.03962 -3.07807 D194 0.01959 0.00014 0.02474 0.01314 0.03750 0.05709 D195 -0.01140 -0.00013 -0.01408 -0.00014 -0.01414 -0.02554 D196 3.12587 -0.00014 -0.02067 0.00425 -0.01626 3.10961 D197 3.11873 -0.00022 -0.02907 -0.00978 -0.03923 3.07950 D198 -0.02418 -0.00021 -0.02963 -0.00507 -0.03502 -0.05921 D199 0.00930 0.00016 0.01220 -0.00051 0.01170 0.02100 D200 -3.13361 0.00016 0.01164 0.00419 0.01591 -3.11771 D201 0.00544 0.00004 0.00592 0.00090 0.00676 0.01220 D202 -3.13751 0.00001 0.00247 0.00028 0.00276 -3.13476 D203 -3.13192 0.00004 0.01237 -0.00339 0.00884 -3.12308 D204 0.00831 0.00001 0.00892 -0.00401 0.00483 0.01315 D205 0.00304 0.00004 0.00463 -0.00102 0.00365 0.00669 D206 -3.14136 -0.00002 0.00060 -0.00093 -0.00028 3.14154 D207 -3.13718 0.00007 0.00812 -0.00039 0.00769 -3.12949 D208 0.00160 0.00001 0.00409 -0.00031 0.00375 0.00535 D209 -0.00517 -0.00002 -0.00654 0.00039 -0.00612 -0.01129 D210 3.13513 -0.00007 -0.00793 -0.00156 -0.00954 3.12559 D211 3.13923 0.00004 -0.00252 0.00031 -0.00217 3.13706 D212 -0.00366 -0.00001 -0.00392 -0.00164 -0.00559 -0.00925 D213 -0.00110 -0.00008 -0.00201 0.00038 -0.00172 -0.00282 D214 -3.14138 -0.00009 -0.00145 -0.00432 -0.00593 3.13588 D215 -3.14141 -0.00003 -0.00063 0.00231 0.00168 -3.13973 D216 0.00150 -0.00003 -0.00006 -0.00238 -0.00252 -0.00102 Item Value Threshold Converged? Maximum Force 0.003135 0.000450 NO RMS Force 0.000380 0.000300 NO Maximum Displacement 0.745459 0.001800 NO RMS Displacement 0.162329 0.001200 NO Predicted change in Energy=-5.840102D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C43H30O Framework group C1[X(C43H30O)] Deg. of freedom 216 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 -1.244512 0.089338 0.769686 2 6 0 -0.829837 -1.182144 -0.033270 3 6 0 0.525041 -1.283209 0.005008 4 6 0 1.103865 -0.102943 0.858212 5 6 0 0.732312 1.215619 0.128677 6 6 0 -0.622247 1.317973 0.069470 7 6 0 -1.359808 2.413816 -0.605530 8 6 0 -2.306078 2.141847 -1.614218 9 6 0 -2.968994 3.177772 -2.268310 10 6 0 -2.706031 4.507779 -1.927870 11 6 0 -1.765877 4.790955 -0.938115 12 6 0 -1.093926 3.753996 -0.287418 13 1 0 -0.360652 3.978934 0.481186 14 1 0 -1.551656 5.821713 -0.666910 15 1 0 -3.230199 5.315738 -2.432170 16 1 0 -3.692050 2.947648 -3.047153 17 1 0 -2.501044 1.113472 -1.898034 18 6 0 1.718205 2.168344 -0.435464 19 6 0 2.667062 2.798597 0.388136 20 6 0 3.577435 3.711390 -0.145958 21 6 0 3.563393 4.003302 -1.510853 22 6 0 2.629294 3.379666 -2.340407 23 6 0 1.713877 2.472000 -1.808451 24 1 0 0.983956 1.993283 -2.454431 25 1 0 2.610998 3.601122 -3.404762 26 1 0 4.276080 4.712161 -1.925062 27 1 0 4.301357 4.192726 0.507062 28 1 0 2.686723 2.574713 1.450295 29 6 0 -0.093111 -0.059940 1.844017 30 8 0 -0.165680 -0.105938 3.039512 31 6 0 2.518367 -0.260640 1.374750 32 6 0 2.783499 -0.488396 2.734337 33 6 0 4.096217 -0.655628 3.185777 34 6 0 5.163641 -0.599429 2.291872 35 6 0 4.912520 -0.375958 0.936149 36 6 0 3.605495 -0.210181 0.483571 37 1 0 3.426004 -0.046496 -0.573842 38 1 0 5.736408 -0.332808 0.228207 39 1 0 6.184068 -0.730331 2.644830 40 1 0 4.278193 -0.829438 4.243657 41 1 0 1.961610 -0.526487 3.439271 42 6 0 1.379676 -2.255400 -0.718451 43 6 0 1.403353 -2.249989 -2.123304 44 6 0 2.195463 -3.157482 -2.828051 45 6 0 2.975584 -4.088083 -2.140723 46 6 0 2.962199 -4.105094 -0.745042 47 6 0 2.175890 -3.194770 -0.038083 48 1 0 2.174398 -3.209474 1.046689 49 1 0 3.568706 -4.826492 -0.203038 50 1 0 3.590581 -4.796926 -2.689886 51 1 0 2.200167 -3.138050 -3.915140 52 1 0 0.790429 -1.530016 -2.657857 53 6 0 -1.784894 -2.096305 -0.696560 54 6 0 -1.502022 -3.471787 -0.816021 55 6 0 -2.390530 -4.336634 -1.452406 56 6 0 -3.589171 -3.854848 -1.981010 57 6 0 -3.898012 -2.500607 -1.853340 58 6 0 -3.012979 -1.635437 -1.211774 59 1 0 -3.288404 -0.595598 -1.089065 60 1 0 -4.836858 -2.115529 -2.243566 61 1 0 -4.281094 -4.531218 -2.476871 62 1 0 -2.146374 -5.393298 -1.529257 63 1 0 -0.581968 -3.865175 -0.400186 64 6 0 -2.620124 0.107138 1.416040 65 6 0 -3.418445 1.252198 1.549142 66 6 0 -4.641696 1.201530 2.223808 67 6 0 -5.089982 0.012457 2.793312 68 6 0 -4.297904 -1.132040 2.690121 69 6 0 -3.081779 -1.080919 2.012637 70 1 0 -2.475096 -1.977289 1.945621 71 1 0 -4.624348 -2.065690 3.141225 72 1 0 -6.042449 -0.021231 3.317102 73 1 0 -5.241855 2.104776 2.305245 74 1 0 -3.096761 2.195629 1.136170 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0960089 0.0814574 0.0621501 Standard basis: 6-31G(d) (6D, 7F) There are 720 symmetry adapted cartesian basis functions of A symmetry. There are 720 symmetry adapted basis functions of A symmetry. 720 basis functions, 1352 primitive gaussians, 720 cartesian basis functions 148 alpha electrons 148 beta electrons nuclear repulsion energy 5100.3487738989 Hartrees. NAtoms= 74 NActive= 74 NUniq= 74 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T 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= 720 RedAO= T EigKep= 3.04D-04 NBF= 720 NBsUse= 720 1.00D-06 EigRej= -1.00D+00 NBFU= 720 Initial guess from the checkpoint file: "/scratch/webmo-5066/610412/Gau-6467.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999973 0.004435 0.000815 -0.005770 Ang= 0.84 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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= 2001 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1731.81600887 A.U. after 15 cycles NFock= 15 Conv=0.65D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=T 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 0.000294826 0.003073057 0.003790919 2 6 -0.001637710 0.000373968 -0.001859456 3 6 0.002042150 -0.002223794 -0.001092749 4 6 -0.000599582 -0.001344520 0.003279716 5 6 -0.001133501 -0.000478122 -0.000052470 6 6 -0.000478504 -0.001759881 -0.000799403 7 6 -0.001738280 -0.001208601 0.001835000 8 6 0.002680266 0.001698006 -0.000683726 9 6 -0.000150576 -0.000621073 -0.000953349 10 6 -0.001227407 -0.000484202 0.000739806 11 6 0.001518875 0.001420673 0.000106819 12 6 -0.000707703 -0.000050972 -0.002539615 13 1 -0.000452181 -0.000196459 -0.000325105 14 1 -0.000036465 -0.000019235 0.000274126 15 1 0.000122297 0.000134743 0.000299131 16 1 0.000263592 0.000247371 -0.000015588 17 1 -0.000252593 -0.000210650 0.000079672 18 6 -0.000311451 -0.000147532 -0.000316768 19 6 0.000250877 -0.001091109 -0.000873892 20 6 -0.000299170 0.000794326 0.000064518 21 6 0.000044066 -0.000392376 0.000060088 22 6 0.000045827 -0.000157698 0.000059113 23 6 0.000256371 0.001091677 0.000197585 24 1 0.000155158 -0.000117384 0.000003185 25 1 -0.000018130 0.000314073 0.000003143 26 1 -0.000238963 0.000120645 0.000108943 27 1 -0.000365911 0.000022081 0.000107937 28 1 0.000004052 -0.000351253 -0.000155948 29 6 -0.000126471 0.002167846 -0.003839341 30 8 -0.002021258 -0.000919680 0.000847150 31 6 0.000518885 0.000926991 0.001015804 32 6 0.000498257 0.000020264 -0.000172330 33 6 -0.000695745 0.000097511 -0.000407455 34 6 0.000688864 -0.000497856 0.000328199 35 6 0.000284863 0.000513830 0.000141937 36 6 -0.001452597 0.000756030 0.000688615 37 1 0.000026639 0.000031822 0.000066590 38 1 -0.000321395 0.000030996 -0.000067889 39 1 -0.000385622 -0.000066131 -0.000154155 40 1 -0.000110012 -0.000205460 0.000046019 41 1 0.000685185 -0.000159685 0.000328706 42 6 0.001017288 0.001189233 0.000498951 43 6 0.000285970 -0.000175598 0.000232087 44 6 -0.000505866 -0.000121376 -0.000885356 45 6 0.000194920 -0.000241315 0.001004818 46 6 0.000024140 0.000412352 -0.000751023 47 6 -0.000170337 -0.001435194 -0.000623986 48 1 0.000204838 0.000539862 -0.000246612 49 1 -0.000234223 -0.000083355 -0.000273209 50 1 -0.000073730 0.000100667 -0.000337067 51 1 0.000026854 0.000211844 -0.000252039 52 1 0.000054360 -0.000187922 0.000224248 53 6 -0.000834073 0.000039237 0.000970766 54 6 -0.000967946 -0.000134429 0.000179785 55 6 0.000816916 0.000162443 -0.000227673 56 6 -0.000756083 -0.000135953 0.000511648 57 6 0.000305078 0.000042283 -0.000228293 58 6 0.001341437 0.000276055 0.000621458 59 1 -0.000133922 -0.000306133 -0.000302411 60 1 0.000391071 0.000026593 -0.000049174 61 1 0.000248329 0.000032192 -0.000215470 62 1 0.000106599 -0.000005993 -0.000277806 63 1 -0.000394993 0.000131408 0.000154907 64 6 -0.000491528 -0.000130544 0.000070130 65 6 0.000468695 0.001181670 0.001226506 66 6 0.000212658 -0.000483303 -0.000414851 67 6 -0.000529480 0.000181628 -0.000163722 68 6 0.000665563 -0.000401428 0.000150145 69 6 0.000772565 0.000020161 -0.000803270 70 1 -0.000024888 0.000706415 0.000413914 71 1 0.000253824 -0.000311313 0.000163421 72 1 0.000383221 -0.000116638 0.000269564 73 1 0.000349716 -0.000084321 0.000279577 74 1 0.001373205 -0.002031464 -0.001083443 ------------------------------------------------------------------- Cartesian Forces: Max 0.003839341 RMS 0.000855427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004322985 RMS 0.000732602 Search for a local minimum. Step number 24 out of a maximum of 442 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 23 24 DE= 2.31D-04 DEPred=-5.84D-04 R=-3.96D-01 Trust test=-3.96D-01 RLast= 7.60D-01 DXMaxT set to 3.41D-01 ITU= -1 1 0 0 -1 -1 0 0 1 1 1 1 1 1 1 1 1 0 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00257 0.00562 0.00729 0.00795 0.01348 Eigenvalues --- 0.01421 0.01559 0.01625 0.01886 0.01945 Eigenvalues --- 0.02090 0.02120 0.02161 0.02560 0.02593 Eigenvalues --- 0.02708 0.02767 0.02771 0.02778 0.02790 Eigenvalues --- 0.02796 0.02797 0.02801 0.02806 0.02809 Eigenvalues --- 0.02814 0.02817 0.02819 0.02820 0.02825 Eigenvalues --- 0.02830 0.02833 0.02839 0.02841 0.02842 Eigenvalues --- 0.02844 0.02846 0.02850 0.02860 0.02862 Eigenvalues --- 0.02863 0.02864 0.02864 0.02864 0.02865 Eigenvalues --- 0.02866 0.02866 0.02867 0.02867 0.02868 Eigenvalues --- 0.02870 0.02871 0.02872 0.02874 0.02874 Eigenvalues --- 0.02876 0.02876 0.02878 0.02879 0.02880 Eigenvalues --- 0.02887 0.02888 0.02891 0.02914 0.02971 Eigenvalues --- 0.03078 0.03343 0.04433 0.05073 0.06678 Eigenvalues --- 0.08591 0.10169 0.11518 0.14784 0.15598 Eigenvalues --- 0.15822 0.15914 0.15957 0.15972 0.15991 Eigenvalues --- 0.15997 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16008 Eigenvalues --- 0.16024 0.16031 0.16063 0.16140 0.16216 Eigenvalues --- 0.20732 0.21232 0.21840 0.21947 0.21985 Eigenvalues --- 0.21997 0.21999 0.22000 0.22000 0.22004 Eigenvalues --- 0.22008 0.22011 0.22018 0.22053 0.23091 Eigenvalues --- 0.23356 0.23463 0.23540 0.23647 0.23816 Eigenvalues --- 0.23954 0.24440 0.24925 0.25026 0.25070 Eigenvalues --- 0.25241 0.25460 0.25918 0.26363 0.26832 Eigenvalues --- 0.27530 0.28541 0.29843 0.30349 0.31728 Eigenvalues --- 0.32992 0.33154 0.33183 0.33202 0.33216 Eigenvalues --- 0.33223 0.33229 0.33231 0.33236 0.33242 Eigenvalues --- 0.33258 0.33269 0.33282 0.33293 0.33296 Eigenvalues --- 0.33298 0.33308 0.33312 0.33319 0.33331 Eigenvalues --- 0.33345 0.33355 0.33374 0.33398 0.33405 Eigenvalues --- 0.33640 0.33749 0.33885 0.34321 0.34880 Eigenvalues --- 0.38907 0.40029 0.43765 0.44783 0.46685 Eigenvalues --- 0.50124 0.50214 0.50250 0.50269 0.50372 Eigenvalues --- 0.50392 0.50436 0.50456 0.50533 0.50561 Eigenvalues --- 0.51015 0.51450 0.53310 0.54161 0.54366 Eigenvalues --- 0.54808 0.55413 0.55558 0.55703 0.55897 Eigenvalues --- 0.55969 0.55997 0.56154 0.56409 0.56456 Eigenvalues --- 0.56468 0.56492 0.56515 0.56643 0.56679 Eigenvalues --- 0.56694 0.56752 0.56782 0.56917 0.56997 Eigenvalues --- 0.57038 0.57070 0.57131 0.57196 0.58147 Eigenvalues --- 1.00760 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 RFO step: Lambda=-1.42718675D-03. EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.46101 0.53899 0.00000 Iteration 1 RMS(Cart)= 0.09718411 RMS(Int)= 0.00326546 Iteration 2 RMS(Cart)= 0.00583943 RMS(Int)= 0.00004467 Iteration 3 RMS(Cart)= 0.00002290 RMS(Int)= 0.00004347 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94783 -0.00028 -0.00907 0.00091 -0.00817 2.93966 R2 2.91965 -0.00034 0.00311 0.00297 0.00608 2.92573 R3 2.98923 -0.00152 0.00132 -0.00402 -0.00262 2.98661 R4 2.87238 -0.00345 -0.00179 -0.00368 -0.00547 2.86691 R5 2.56848 0.00095 -0.00058 0.00105 0.00044 2.56892 R6 2.79512 0.00054 -0.00174 0.00115 -0.00060 2.79452 R7 2.96152 -0.00336 -0.00898 -0.00034 -0.00932 2.95220 R8 2.80225 -0.00104 -0.00178 0.00032 -0.00146 2.80078 R9 2.93296 0.00241 0.00230 -0.00024 0.00205 2.93501 R10 2.93146 0.00167 0.00972 -0.00150 0.00820 2.93966 R11 2.86123 0.00046 0.00001 -0.00074 -0.00073 2.86050 R12 2.56948 -0.00072 -0.00363 0.00071 -0.00294 2.56654 R13 2.80159 -0.00019 -0.00037 -0.00009 -0.00045 2.80114 R14 2.80323 0.00021 0.00259 -0.00158 0.00101 2.80424 R15 2.66367 -0.00254 -0.00353 -0.00136 -0.00489 2.65878 R16 2.65099 0.00172 0.00047 0.00095 0.00143 2.65242 R17 2.63238 0.00042 0.00185 -0.00051 0.00134 2.63372 R18 2.04939 0.00013 0.00233 -0.00125 0.00109 2.05048 R19 2.64154 -0.00092 -0.00111 -0.00074 -0.00184 2.63970 R20 2.05482 -0.00034 -0.00014 -0.00074 -0.00089 2.05393 R21 2.63459 0.00083 0.00160 0.00014 0.00175 2.63634 R22 2.05439 -0.00032 -0.00029 -0.00049 -0.00078 2.05361 R23 2.63900 -0.00136 -0.00113 -0.00102 -0.00215 2.63685 R24 2.05442 -0.00026 -0.00000 -0.00078 -0.00078 2.05364 R25 2.05193 -0.00037 0.00014 -0.00056 -0.00042 2.05151 R26 2.65630 -0.00007 -0.00029 -0.00052 -0.00080 2.65550 R27 2.65728 -0.00091 -0.00145 -0.00060 -0.00206 2.65522 R28 2.63698 -0.00089 -0.00122 -0.00037 -0.00159 2.63540 R29 2.05163 -0.00031 0.00002 -0.00018 -0.00016 2.05147 R30 2.63774 0.00013 0.00060 -0.00024 0.00037 2.63811 R31 2.05467 -0.00035 -0.00012 -0.00080 -0.00091 2.05375 R32 2.63860 -0.00036 -0.00064 -0.00026 -0.00090 2.63770 R33 2.05448 -0.00027 -0.00021 -0.00048 -0.00069 2.05379 R34 2.63535 -0.00027 0.00056 -0.00055 0.00001 2.63536 R35 2.05471 -0.00030 -0.00008 -0.00072 -0.00081 2.05390 R36 2.05211 -0.00010 0.00004 -0.00023 -0.00019 2.05192 R37 2.26499 -0.00141 -0.00046 -0.00071 -0.00117 2.26382 R38 2.65279 0.00001 -0.00014 -0.00051 -0.00065 2.65214 R39 2.65813 -0.00108 -0.00138 -0.00071 -0.00209 2.65604 R40 2.64224 -0.00055 -0.00052 -0.00051 -0.00103 2.64120 R41 2.04744 -0.00067 -0.00017 -0.00082 -0.00099 2.04645 R42 2.63318 0.00024 0.00076 -0.00016 0.00059 2.63377 R43 2.05489 -0.00023 -0.00004 -0.00060 -0.00064 2.05424 R44 2.63953 -0.00053 -0.00062 -0.00018 -0.00080 2.63872 R45 2.05536 -0.00041 -0.00038 -0.00064 -0.00102 2.05435 R46 2.63251 -0.00002 0.00035 -0.00031 0.00004 2.63255 R47 2.05436 -0.00025 -0.00004 -0.00067 -0.00071 2.05366 R48 2.05027 -0.00002 0.00038 -0.00038 0.00000 2.05027 R49 2.65518 -0.00004 0.00042 -0.00052 -0.00010 2.65509 R50 2.65859 -0.00153 -0.00125 -0.00080 -0.00205 2.65654 R51 2.63727 -0.00090 -0.00092 -0.00045 -0.00137 2.63589 R52 2.05258 -0.00002 0.00017 -0.00047 -0.00030 2.05228 R53 2.63685 0.00037 0.00064 -0.00023 0.00041 2.63726 R54 2.05465 -0.00029 0.00001 -0.00082 -0.00081 2.05383 R55 2.63777 0.00042 0.00012 0.00036 0.00048 2.63825 R56 2.05473 -0.00036 -0.00038 -0.00044 -0.00082 2.05391 R57 2.63667 -0.00072 -0.00032 -0.00086 -0.00118 2.63549 R58 2.05454 -0.00032 -0.00002 -0.00084 -0.00086 2.05368 R59 2.05011 0.00062 0.00050 0.00039 0.00088 2.05100 R60 2.66327 0.00005 -0.00220 0.00052 -0.00168 2.66159 R61 2.66313 -0.00141 -0.00233 -0.00059 -0.00292 2.66021 R62 2.63371 -0.00078 -0.00025 -0.00075 -0.00100 2.63271 R63 2.04769 -0.00021 0.00119 -0.00080 0.00038 2.04808 R64 2.63770 0.00012 0.00049 -0.00020 0.00029 2.63799 R65 2.05456 -0.00026 0.00001 -0.00078 -0.00077 2.05379 R66 2.63592 0.00007 0.00063 -0.00014 0.00048 2.63640 R67 2.05460 -0.00033 -0.00031 -0.00046 -0.00078 2.05383 R68 2.63440 -0.00042 -0.00003 -0.00057 -0.00060 2.63379 R69 2.05450 -0.00032 0.00002 -0.00086 -0.00084 2.05366 R70 2.04596 0.00038 0.00170 0.00019 0.00188 2.04784 R71 2.64979 -0.00127 -0.00161 0.00049 -0.00113 2.64866 R72 2.65944 -0.00105 -0.00022 -0.00152 -0.00176 2.65768 R73 2.64162 -0.00076 0.00044 -0.00139 -0.00094 2.64068 R74 2.03888 0.00262 0.00195 0.00043 0.00238 2.04126 R75 2.63153 0.00054 -0.00006 0.00057 0.00052 2.63205 R76 2.05509 -0.00036 -0.00012 -0.00077 -0.00088 2.05421 R77 2.63745 0.00057 0.00084 -0.00071 0.00015 2.63759 R78 2.05510 -0.00045 -0.00040 -0.00060 -0.00100 2.05410 R79 2.63246 -0.00101 -0.00146 0.00044 -0.00102 2.63144 R80 2.05430 -0.00025 0.00000 -0.00063 -0.00063 2.05367 R81 2.04931 0.00053 0.00156 -0.00090 0.00066 2.04998 A1 1.88371 0.00063 0.00454 -0.00086 0.00373 1.88744 A2 1.65006 0.00073 0.00328 0.00212 0.00538 1.65543 A3 2.05896 0.00192 -0.00928 0.00532 -0.00401 2.05496 A4 1.66061 0.00111 -0.00549 0.00167 -0.00381 1.65679 A5 2.15066 -0.00269 0.00349 -0.00733 -0.00387 2.14679 A6 1.95093 -0.00118 0.00459 0.00105 0.00564 1.95657 A7 1.88715 -0.00093 0.00311 -0.00156 0.00156 1.88871 A8 2.16875 0.00061 -0.00528 0.00242 -0.00285 2.16590 A9 2.22727 0.00032 0.00208 -0.00083 0.00127 2.22853 A10 1.90446 0.00045 -0.00087 -0.00010 -0.00089 1.90357 A11 2.22625 0.00228 -0.00413 0.00288 -0.00114 2.22510 A12 2.14897 -0.00273 0.00630 -0.00332 0.00306 2.15203 A13 1.87077 -0.00005 0.00028 0.00149 0.00174 1.87251 A14 1.65275 0.00072 0.00649 -0.00203 0.00444 1.65719 A15 2.04018 -0.00169 0.00052 -0.00037 0.00015 2.04034 A16 1.66136 -0.00081 -0.00622 0.00189 -0.00436 1.65700 A17 2.06291 0.00138 -0.00140 -0.00200 -0.00338 2.05953 A18 2.10244 0.00047 0.00066 0.00150 0.00224 2.10467 A19 1.89959 0.00014 0.00055 0.00115 0.00179 1.90139 A20 2.17198 0.00174 0.00749 -0.00567 0.00194 2.17392 A21 2.21122 -0.00188 -0.00787 0.00429 -0.00345 2.20777 A22 1.89825 -0.00068 0.00025 -0.00306 -0.00284 1.89542 A23 2.20612 -0.00081 0.00679 -0.00061 0.00617 2.21229 A24 2.17821 0.00150 -0.00676 0.00395 -0.00283 2.17538 A25 2.11399 -0.00025 -0.00451 0.00321 -0.00128 2.11272 A26 2.10402 0.00045 0.00269 -0.00216 0.00055 2.10457 A27 2.06444 -0.00017 0.00209 -0.00110 0.00100 2.06544 A28 2.10832 0.00031 -0.00049 0.00060 0.00011 2.10843 A29 2.08395 0.00016 0.00052 0.00018 0.00072 2.08467 A30 2.09064 -0.00047 0.00008 -0.00081 -0.00071 2.08993 A31 2.09867 0.00016 -0.00067 0.00044 -0.00024 2.09843 A32 2.08908 -0.00020 -0.00042 -0.00001 -0.00043 2.08866 A33 2.09544 0.00004 0.00109 -0.00043 0.00066 2.09610 A34 2.08635 -0.00020 0.00045 -0.00046 -0.00000 2.08635 A35 2.09839 -0.00000 -0.00011 -0.00020 -0.00032 2.09807 A36 2.09845 0.00020 -0.00035 0.00066 0.00032 2.09876 A37 2.09953 -0.00019 -0.00008 -0.00025 -0.00032 2.09921 A38 2.09735 0.00011 -0.00049 0.00031 -0.00018 2.09717 A39 2.08630 0.00009 0.00057 -0.00007 0.00050 2.08680 A40 2.10891 0.00010 -0.00126 0.00079 -0.00047 2.10844 A41 2.07877 0.00034 0.00058 0.00083 0.00141 2.08018 A42 2.09547 -0.00044 0.00070 -0.00164 -0.00094 2.09454 A43 2.11073 0.00143 0.00248 -0.00043 0.00205 2.11278 A44 2.10397 -0.00121 -0.00221 0.00035 -0.00185 2.10212 A45 2.06843 -0.00022 -0.00025 0.00005 -0.00020 2.06823 A46 2.10531 0.00018 0.00027 0.00009 0.00037 2.10567 A47 2.08632 0.00007 -0.00002 0.00003 0.00002 2.08634 A48 2.09155 -0.00025 -0.00027 -0.00012 -0.00038 2.09117 A49 2.09960 0.00003 0.00024 -0.00026 -0.00001 2.09959 A50 2.08757 -0.00015 -0.00076 0.00030 -0.00046 2.08711 A51 2.09602 0.00013 0.00052 -0.00005 0.00047 2.09648 A52 2.08779 -0.00022 -0.00056 0.00019 -0.00037 2.08742 A53 2.09706 0.00020 0.00040 0.00018 0.00059 2.09765 A54 2.09833 0.00002 0.00016 -0.00037 -0.00021 2.09812 A55 2.09810 -0.00005 -0.00009 -0.00020 -0.00028 2.09782 A56 2.09655 0.00012 0.00079 -0.00029 0.00050 2.09705 A57 2.08853 -0.00007 -0.00070 0.00048 -0.00021 2.08832 A58 2.10712 0.00029 0.00037 0.00013 0.00050 2.10762 A59 2.08025 0.00002 0.00086 0.00001 0.00087 2.08112 A60 2.09582 -0.00031 -0.00123 -0.00014 -0.00137 2.09445 A61 1.70385 -0.00085 -0.00406 0.00019 -0.00383 1.70002 A62 2.26136 -0.00147 0.00176 -0.00113 0.00075 2.26211 A63 2.31788 0.00232 0.00223 0.00082 0.00316 2.32105 A64 2.12204 0.00206 0.00333 0.00189 0.00522 2.12726 A65 2.09688 -0.00195 -0.00391 -0.00164 -0.00556 2.09132 A66 2.06401 -0.00012 0.00057 -0.00014 0.00043 2.06444 A67 2.10531 -0.00000 -0.00058 0.00011 -0.00046 2.10485 A68 2.08584 0.00041 0.00133 0.00048 0.00180 2.08764 A69 2.09200 -0.00041 -0.00077 -0.00056 -0.00133 2.09067 A70 2.10279 0.00013 0.00033 0.00023 0.00056 2.10335 A71 2.08328 -0.00010 -0.00009 -0.00028 -0.00037 2.08291 A72 2.09711 -0.00003 -0.00023 0.00005 -0.00019 2.09693 A73 2.08448 -0.00033 -0.00027 -0.00051 -0.00078 2.08370 A74 2.10095 0.00010 -0.00051 0.00046 -0.00006 2.10089 A75 2.09775 0.00022 0.00079 0.00006 0.00084 2.09859 A76 2.09792 0.00005 -0.00017 0.00018 0.00002 2.09794 A77 2.09690 0.00020 0.00113 -0.00009 0.00104 2.09793 A78 2.08836 -0.00025 -0.00096 -0.00009 -0.00105 2.08731 A79 2.11184 0.00027 0.00012 0.00012 0.00024 2.11208 A80 2.08866 -0.00009 -0.00028 0.00027 -0.00001 2.08865 A81 2.08266 -0.00017 0.00017 -0.00038 -0.00021 2.08245 A82 2.08862 0.00033 -0.00002 0.00055 0.00053 2.08915 A83 2.12703 -0.00088 0.00035 -0.00112 -0.00077 2.12626 A84 2.06754 0.00055 -0.00034 0.00058 0.00024 2.06778 A85 2.10827 -0.00019 0.00035 -0.00033 0.00002 2.10830 A86 2.07729 0.00040 0.00092 0.00069 0.00161 2.07890 A87 2.09762 -0.00021 -0.00126 -0.00037 -0.00164 2.09598 A88 2.09700 -0.00002 0.00033 -0.00009 0.00024 2.09724 A89 2.08947 -0.00014 -0.00099 0.00027 -0.00072 2.08875 A90 2.09670 0.00016 0.00066 -0.00018 0.00048 2.09719 A91 2.08896 -0.00037 -0.00126 0.00015 -0.00110 2.08786 A92 2.09696 0.00022 0.00082 -0.00015 0.00067 2.09763 A93 2.09726 0.00015 0.00043 -0.00000 0.00043 2.09769 A94 2.09911 0.00009 0.00086 -0.00031 0.00055 2.09966 A95 2.09578 0.00013 0.00066 -0.00016 0.00051 2.09629 A96 2.08828 -0.00022 -0.00152 0.00046 -0.00106 2.08723 A97 2.10545 -0.00006 0.00004 0.00000 0.00004 2.10549 A98 2.08499 0.00006 0.00125 -0.00041 0.00084 2.08583 A99 2.09274 -0.00000 -0.00129 0.00041 -0.00088 2.09186 A100 2.10785 0.00162 0.00267 0.00007 0.00273 2.11059 A101 2.12293 -0.00159 -0.00633 0.00097 -0.00536 2.11757 A102 2.05227 -0.00003 0.00369 -0.00098 0.00270 2.05498 A103 2.11341 0.00016 -0.00141 0.00060 -0.00081 2.11260 A104 2.08542 0.00026 -0.00065 0.00077 0.00012 2.08554 A105 2.08432 -0.00043 0.00206 -0.00137 0.00069 2.08502 A106 2.10157 0.00001 -0.00049 0.00006 -0.00043 2.10114 A107 2.08542 -0.00015 -0.00007 0.00000 -0.00007 2.08535 A108 2.09618 0.00013 0.00055 -0.00005 0.00050 2.09668 A109 2.08356 -0.00050 0.00027 -0.00043 -0.00016 2.08340 A110 2.09959 0.00028 -0.00004 0.00028 0.00024 2.09984 A111 2.09996 0.00022 -0.00023 0.00016 -0.00007 2.09989 A112 2.09913 0.00023 0.00018 0.00017 0.00034 2.09947 A113 2.09697 0.00011 0.00039 0.00003 0.00042 2.09738 A114 2.08702 -0.00034 -0.00054 -0.00020 -0.00073 2.08629 A115 2.11593 0.00014 -0.00217 0.00066 -0.00151 2.11442 A116 2.08787 0.00011 0.00045 0.00035 0.00080 2.08867 A117 2.07912 -0.00024 0.00184 -0.00098 0.00086 2.07998 A118 2.17144 -0.00432 0.01039 -0.01167 -0.00113 2.17031 A119 2.05699 0.00248 -0.01099 0.01025 -0.00054 2.05644 A120 2.05147 0.00180 0.00210 0.00097 0.00316 2.05464 A121 2.11113 -0.00043 -0.00119 0.00052 -0.00071 2.11042 A122 2.10363 -0.00034 0.00102 -0.00124 -0.00020 2.10342 A123 2.06841 0.00077 0.00017 0.00074 0.00092 2.06933 A124 2.10602 -0.00055 0.00005 -0.00109 -0.00104 2.10498 A125 2.08169 -0.00000 -0.00113 0.00071 -0.00042 2.08128 A126 2.09546 0.00055 0.00108 0.00037 0.00146 2.09692 A127 2.07977 0.00009 -0.00000 0.00017 0.00018 2.07995 A128 2.10060 0.00011 0.00107 -0.00030 0.00077 2.10137 A129 2.10279 -0.00021 -0.00106 0.00013 -0.00094 2.10185 A130 2.09591 0.00023 0.00021 0.00106 0.00128 2.09719 A131 2.09807 0.00024 0.00050 0.00018 0.00068 2.09876 A132 2.08919 -0.00047 -0.00071 -0.00125 -0.00196 2.08723 A133 2.12178 -0.00116 -0.00104 -0.00168 -0.00277 2.11902 A134 2.08068 0.00117 0.00126 0.00235 0.00364 2.08431 A135 2.08072 -0.00001 -0.00022 -0.00067 -0.00087 2.07985 D1 1.08104 0.00075 -0.01013 0.01022 0.00009 1.08113 D2 -2.06792 0.00109 -0.01641 0.01453 -0.00192 -2.06984 D3 -0.61031 -0.00075 -0.00598 0.00784 0.00185 -0.60845 D4 2.52391 -0.00041 -0.01226 0.01215 -0.00016 2.52376 D5 -2.66318 -0.00052 -0.01008 0.00327 -0.00682 -2.67000 D6 0.47104 -0.00018 -0.01636 0.00758 -0.00882 0.46221 D7 -1.10729 -0.00021 0.00703 0.00072 0.00774 -1.09955 D8 1.99817 0.00034 0.02015 0.00931 0.02943 2.02760 D9 0.57644 0.00102 0.00920 0.00342 0.01261 0.58906 D10 -2.60129 0.00158 0.02231 0.01201 0.03431 -2.56698 D11 2.67584 -0.00092 0.01236 0.00256 0.01493 2.69077 D12 -0.50189 -0.00036 0.02548 0.01116 0.03662 -0.46527 D13 0.96165 -0.00031 -0.00607 -0.00092 -0.00698 0.95467 D14 -2.19286 0.00023 0.01197 -0.00992 0.00206 -2.19080 D15 -0.93193 -0.00117 -0.01040 -0.00050 -0.01095 -0.94288 D16 2.19675 -0.00062 0.00763 -0.00951 -0.00191 2.19484 D17 3.10097 0.00183 -0.01324 0.00659 -0.00667 3.09430 D18 -0.05354 0.00237 0.00479 -0.00242 0.00236 -0.05117 D19 -2.54014 0.00042 0.12883 -0.00150 0.12731 -2.41283 D20 0.69078 0.00087 0.09953 0.00441 0.10392 0.79470 D21 -0.09913 0.00053 0.12820 -0.00620 0.12203 0.02290 D22 3.13179 0.00098 0.09890 -0.00029 0.09864 -3.05275 D23 1.85840 -0.00084 0.12705 -0.00809 0.11894 1.97734 D24 -1.19387 -0.00039 0.09775 -0.00218 0.09556 -1.09832 D25 0.01882 0.00031 0.00885 -0.01117 -0.00232 0.01651 D26 -3.03422 0.00030 -0.01230 -0.00420 -0.01662 -3.05085 D27 -3.11507 -0.00005 0.01551 -0.01568 -0.00019 -3.11527 D28 0.11506 -0.00005 -0.00564 -0.00872 -0.01450 0.10056 D29 -2.58912 0.00044 0.06355 0.00804 0.07161 -2.51751 D30 0.53516 0.00056 0.06561 0.01215 0.07778 0.61293 D31 0.54363 0.00084 0.05600 0.01321 0.06919 0.61282 D32 -2.61528 0.00097 0.05806 0.01732 0.07536 -2.53992 D33 -1.09704 0.00015 -0.00522 0.00730 0.00211 -1.09493 D34 0.59444 -0.00047 -0.00965 0.00881 -0.00084 0.59360 D35 2.82382 -0.00022 -0.00395 0.00904 0.00513 2.82895 D36 1.96075 0.00046 0.01445 0.00107 0.01544 1.97619 D37 -2.63096 -0.00017 0.01002 0.00259 0.01250 -2.61847 D38 -0.40158 0.00008 0.01573 0.00281 0.01847 -0.38311 D39 1.09854 -0.00003 -0.01410 -0.00095 -0.01506 1.08348 D40 -2.04195 -0.00036 -0.01342 -0.00247 -0.01589 -2.05785 D41 -1.94312 -0.00023 -0.03774 0.00671 -0.03102 -1.97414 D42 1.19957 -0.00056 -0.03705 0.00519 -0.03186 1.16772 D43 1.07470 0.00032 0.00102 0.00359 0.00457 1.07927 D44 -2.03864 0.00049 -0.02035 0.01182 -0.00840 -2.04704 D45 -0.61047 -0.00018 -0.00386 0.00494 0.00107 -0.60939 D46 2.55937 -0.00001 -0.02522 0.01317 -0.01189 2.54748 D47 -2.85800 -0.00091 0.00074 0.00270 0.00338 -2.85462 D48 0.31184 -0.00074 -0.02062 0.01093 -0.00959 0.30225 D49 -0.94529 0.00022 0.00890 -0.00387 0.00502 -0.94027 D50 2.20987 -0.00030 -0.01007 0.00561 -0.00447 2.20541 D51 0.93562 0.00017 0.00920 -0.00239 0.00680 0.94242 D52 -2.19240 -0.00036 -0.00977 0.00709 -0.00269 -2.19508 D53 -3.12850 0.00156 0.00279 -0.00260 0.00019 -3.12831 D54 0.02666 0.00103 -0.01617 0.00689 -0.00929 0.01737 D55 -1.88933 -0.00069 -0.00553 -0.02620 -0.03175 -1.92109 D56 1.22750 -0.00102 -0.00564 -0.02130 -0.02695 1.20055 D57 2.11830 -0.00025 -0.00500 -0.02593 -0.03092 2.08738 D58 -1.04806 -0.00058 -0.00510 -0.02102 -0.02611 -1.07417 D59 0.09820 -0.00075 0.00471 -0.02818 -0.02347 0.07472 D60 -3.06815 -0.00108 0.00461 -0.02328 -0.01867 -3.08682 D61 0.01335 -0.00002 -0.00223 -0.00502 -0.00726 0.00610 D62 -3.09282 -0.00051 -0.01520 -0.01333 -0.02862 -3.12143 D63 3.12589 -0.00012 0.01961 -0.01368 0.00614 3.13203 D64 0.01973 -0.00061 0.00664 -0.02200 -0.01522 0.00451 D65 -1.05829 -0.00119 -0.00795 -0.03082 -0.03875 -1.09704 D66 2.09530 -0.00106 -0.01006 -0.02884 -0.03888 2.05643 D67 2.11664 -0.00104 -0.03308 -0.02101 -0.05412 2.06253 D68 -1.01295 -0.00090 -0.03519 -0.01904 -0.05424 -1.06719 D69 -0.94027 -0.00107 -0.12125 -0.03266 -0.15395 -1.09422 D70 2.24298 -0.00160 -0.13122 -0.03134 -0.16261 2.08038 D71 2.15965 -0.00048 -0.10606 -0.02291 -0.12892 2.03073 D72 -0.94029 -0.00101 -0.11603 -0.02158 -0.13757 -1.07786 D73 -3.11169 -0.00024 -0.00946 0.00351 -0.00597 -3.11767 D74 0.00490 -0.00031 -0.00221 0.00227 0.00004 0.00494 D75 -0.01084 0.00029 0.00030 0.00218 0.00248 -0.00836 D76 3.10575 0.00022 0.00755 0.00094 0.00849 3.11424 D77 3.11931 0.00019 0.00585 -0.00239 0.00343 3.12274 D78 -0.03078 0.00018 0.00868 -0.00485 0.00380 -0.02698 D79 0.01822 -0.00032 -0.00375 -0.00120 -0.00494 0.01328 D80 -3.13187 -0.00033 -0.00092 -0.00366 -0.00457 -3.13644 D81 -0.00364 -0.00008 0.00241 -0.00100 0.00141 -0.00223 D82 3.13639 -0.00008 0.00228 -0.00173 0.00056 3.13695 D83 -3.12013 -0.00001 -0.00487 0.00023 -0.00465 -3.12478 D84 0.01990 -0.00002 -0.00500 -0.00049 -0.00549 0.01441 D85 0.01097 -0.00011 -0.00171 -0.00119 -0.00289 0.00808 D86 -3.13180 -0.00006 -0.00398 0.00067 -0.00330 -3.13510 D87 -3.12906 -0.00010 -0.00158 -0.00046 -0.00204 -3.13109 D88 0.01136 -0.00005 -0.00385 0.00140 -0.00245 0.00892 D89 -0.00363 0.00008 -0.00172 0.00216 0.00045 -0.00319 D90 3.13905 0.00008 -0.00303 0.00284 -0.00020 3.13885 D91 3.13913 0.00003 0.00055 0.00031 0.00086 3.13999 D92 -0.00137 0.00003 -0.00076 0.00098 0.00021 -0.00116 D93 -0.01119 0.00014 0.00451 -0.00097 0.00354 -0.00765 D94 3.13898 0.00015 0.00166 0.00150 0.00316 -3.14105 D95 3.12932 0.00015 0.00582 -0.00163 0.00418 3.13350 D96 -0.00369 0.00015 0.00296 0.00084 0.00380 0.00010 D97 -3.12258 0.00008 0.00005 -0.00064 -0.00059 -3.12318 D98 0.01412 -0.00002 -0.00242 0.00218 -0.00024 0.01388 D99 0.00724 -0.00006 0.00210 -0.00258 -0.00048 0.00676 D100 -3.13923 -0.00016 -0.00037 0.00024 -0.00013 -3.13936 D101 3.12822 -0.00000 0.00024 0.00040 0.00065 3.12887 D102 -0.00909 -0.00010 -0.00039 -0.00141 -0.00179 -0.01088 D103 -0.00166 0.00012 -0.00182 0.00234 0.00051 -0.00114 D104 -3.13896 0.00002 -0.00246 0.00053 -0.00193 -3.14089 D105 -0.00832 -0.00003 -0.00153 0.00181 0.00028 -0.00805 D106 3.13669 -0.00005 -0.00306 0.00241 -0.00066 3.13603 D107 3.13817 0.00007 0.00094 -0.00103 -0.00008 3.13809 D108 -0.00000 0.00005 -0.00059 -0.00043 -0.00101 -0.00102 D109 0.00365 0.00006 0.00064 -0.00072 -0.00009 0.00357 D110 -3.13776 0.00002 0.00072 -0.00103 -0.00031 -3.13807 D111 -3.14137 0.00008 0.00217 -0.00133 0.00085 -3.14052 D112 0.00040 0.00004 0.00226 -0.00163 0.00063 0.00103 D113 0.00192 -0.00000 -0.00036 0.00048 0.00012 0.00204 D114 3.14145 -0.00002 0.00112 -0.00097 0.00015 -3.14158 D115 -3.13985 0.00004 -0.00044 0.00078 0.00034 -3.13951 D116 -0.00032 0.00002 0.00104 -0.00066 0.00037 0.00005 D117 -0.00290 -0.00009 0.00098 -0.00131 -0.00033 -0.00324 D118 3.13436 0.00001 0.00162 0.00052 0.00213 3.13650 D119 3.14074 -0.00007 -0.00050 0.00013 -0.00037 3.14037 D120 -0.00517 0.00003 0.00014 0.00195 0.00209 -0.00308 D121 3.12088 -0.00012 -0.00481 0.00863 0.00383 3.12471 D122 -0.02933 -0.00018 -0.00730 0.01217 0.00489 -0.02444 D123 0.00359 0.00024 -0.00465 0.00384 -0.00082 0.00277 D124 3.13657 0.00017 -0.00714 0.00738 0.00024 3.13681 D125 -3.12224 0.00015 0.00458 -0.00792 -0.00332 -3.12556 D126 0.01207 0.00011 0.00550 -0.00616 -0.00064 0.01142 D127 -0.00459 -0.00014 0.00453 -0.00314 0.00138 -0.00321 D128 3.12972 -0.00018 0.00544 -0.00138 0.00406 3.13378 D129 -0.00055 -0.00016 0.00154 -0.00181 -0.00027 -0.00081 D130 3.13994 -0.00009 0.00150 -0.00126 0.00024 3.14018 D131 -3.13349 -0.00009 0.00402 -0.00537 -0.00134 -3.13484 D132 0.00700 -0.00003 0.00397 -0.00481 -0.00083 0.00616 D133 -0.00160 -0.00003 0.00182 -0.00101 0.00081 -0.00079 D134 -3.14097 0.00003 0.00029 -0.00061 -0.00032 -3.14129 D135 3.14110 -0.00010 0.00186 -0.00157 0.00030 3.14140 D136 0.00174 -0.00004 0.00034 -0.00117 -0.00083 0.00091 D137 0.00062 0.00012 -0.00196 0.00172 -0.00024 0.00037 D138 -3.13850 0.00008 -0.00223 0.00093 -0.00130 -3.13980 D139 3.13998 0.00006 -0.00044 0.00132 0.00088 3.14087 D140 0.00086 0.00002 -0.00071 0.00053 -0.00017 0.00069 D141 0.00254 -0.00004 -0.00126 0.00039 -0.00087 0.00167 D142 -3.13180 0.00000 -0.00217 -0.00137 -0.00353 -3.13533 D143 -3.14152 0.00000 -0.00099 0.00117 0.00018 -3.14133 D144 0.00733 0.00004 -0.00190 -0.00059 -0.00248 0.00485 D145 -3.13765 -0.00015 0.00142 -0.00129 0.00013 -3.13752 D146 -0.00128 -0.00016 0.00322 -0.00296 0.00026 -0.00102 D147 0.00288 0.00017 0.00076 0.00017 0.00093 0.00382 D148 3.13925 0.00015 0.00256 -0.00149 0.00107 3.14032 D149 3.13240 0.00016 -0.00237 0.00212 -0.00025 3.13216 D150 -0.00727 0.00015 -0.00115 0.00144 0.00029 -0.00698 D151 -0.00810 -0.00016 -0.00170 0.00062 -0.00107 -0.00918 D152 3.13541 -0.00018 -0.00047 -0.00007 -0.00054 3.13487 D153 0.00235 -0.00006 0.00064 -0.00077 -0.00014 0.00221 D154 3.14115 -0.00002 0.00277 -0.00239 0.00038 3.14153 D155 -3.13396 -0.00004 -0.00119 0.00091 -0.00029 -3.13424 D156 0.00484 -0.00000 0.00094 -0.00071 0.00024 0.00508 D157 -0.00244 -0.00007 -0.00110 0.00057 -0.00053 -0.00297 D158 3.13861 0.00003 0.00001 0.00039 0.00040 3.13901 D159 -3.14123 -0.00010 -0.00325 0.00219 -0.00105 3.14090 D160 -0.00018 -0.00001 -0.00213 0.00201 -0.00012 -0.00030 D161 -0.00277 0.00007 0.00017 0.00022 0.00039 -0.00238 D162 -3.14002 0.00006 -0.00231 0.00183 -0.00047 -3.14050 D163 3.13937 -0.00002 -0.00095 0.00041 -0.00054 3.13882 D164 0.00211 -0.00004 -0.00343 0.00202 -0.00141 0.00070 D165 0.00813 0.00004 0.00125 -0.00083 0.00042 0.00856 D166 -3.13539 0.00005 0.00003 -0.00014 -0.00011 -3.13550 D167 -3.13778 0.00006 0.00372 -0.00244 0.00129 -3.13649 D168 0.00189 0.00007 0.00250 -0.00175 0.00075 0.00264 D169 -3.12942 0.00007 -0.00085 0.00166 0.00082 -3.12860 D170 0.01987 0.00018 -0.00088 0.00185 0.00097 0.02084 D171 0.02881 -0.00004 -0.00275 -0.00231 -0.00506 0.02376 D172 -3.10509 0.00007 -0.00278 -0.00212 -0.00491 -3.11000 D173 3.12446 -0.00015 0.00055 -0.00191 -0.00136 3.12310 D174 -0.04212 -0.00001 0.00783 -0.00070 0.00714 -0.03498 D175 -0.03392 -0.00001 0.00254 0.00209 0.00463 -0.02929 D176 3.08269 0.00013 0.00982 0.00330 0.01312 3.09581 D177 -0.00601 0.00006 0.00104 0.00092 0.00196 -0.00405 D178 -3.14087 0.00007 0.00217 -0.00060 0.00157 -3.13930 D179 3.12790 -0.00005 0.00106 0.00075 0.00181 3.12970 D180 -0.00696 -0.00004 0.00219 -0.00077 0.00142 -0.00555 D181 -0.01271 -0.00002 0.00107 0.00074 0.00181 -0.01090 D182 -3.14132 -0.00002 0.00038 -0.00041 -0.00003 -3.14135 D183 3.12211 -0.00003 -0.00007 0.00227 0.00220 3.12431 D184 -0.00650 -0.00003 -0.00076 0.00112 0.00036 -0.00614 D185 0.00768 -0.00003 -0.00129 -0.00096 -0.00225 0.00542 D186 -3.12111 -0.00006 -0.00448 -0.00035 -0.00483 -3.12594 D187 3.13628 -0.00002 -0.00060 0.00019 -0.00041 3.13587 D188 0.00749 -0.00006 -0.00379 0.00080 -0.00298 0.00451 D189 0.01620 0.00004 -0.00059 -0.00047 -0.00107 0.01514 D190 -3.10053 -0.00010 -0.00783 -0.00170 -0.00952 -3.11005 D191 -3.13812 0.00008 0.00258 -0.00108 0.00150 -3.13662 D192 0.02833 -0.00006 -0.00465 -0.00230 -0.00695 0.02138 D193 -3.07807 0.00013 -0.02135 0.00326 -0.01778 -3.09585 D194 0.05709 0.00016 -0.02021 0.00532 -0.01464 0.04245 D195 -0.02554 -0.00028 0.00762 -0.00219 0.00542 -0.02013 D196 3.10961 -0.00025 0.00876 -0.00013 0.00855 3.11816 D197 3.07950 -0.00041 0.02115 -0.00389 0.01758 3.09707 D198 -0.05921 -0.00035 0.01888 -0.00203 0.01711 -0.04210 D199 0.02100 0.00033 -0.00631 0.00231 -0.00403 0.01697 D200 -3.11771 0.00039 -0.00857 0.00417 -0.00449 -3.12220 D201 0.01220 0.00004 -0.00364 0.00101 -0.00259 0.00961 D202 -3.13476 0.00003 -0.00149 0.00055 -0.00094 -3.13570 D203 -3.12308 0.00001 -0.00476 -0.00101 -0.00566 -3.12874 D204 0.01315 0.00000 -0.00261 -0.00146 -0.00401 0.00913 D205 0.00669 0.00012 -0.00197 0.00009 -0.00191 0.00478 D206 3.14154 -0.00001 0.00015 -0.00054 -0.00042 3.14112 D207 -3.12949 0.00013 -0.00414 0.00055 -0.00356 -3.13306 D208 0.00535 -0.00000 -0.00202 -0.00008 -0.00207 0.00328 D209 -0.01129 -0.00006 0.00330 0.00003 0.00331 -0.00798 D210 3.12559 -0.00011 0.00514 -0.00094 0.00424 3.12983 D211 3.13706 0.00007 0.00117 0.00067 0.00181 3.13887 D212 -0.00925 0.00002 0.00301 -0.00030 0.00274 -0.00651 D213 -0.00282 -0.00015 0.00093 -0.00128 -0.00028 -0.00311 D214 3.13588 -0.00021 0.00319 -0.00313 0.00019 3.13607 D215 -3.13973 -0.00010 -0.00091 -0.00031 -0.00122 -3.14094 D216 -0.00102 -0.00017 0.00136 -0.00217 -0.00074 -0.00177 Item Value Threshold Converged? Maximum Force 0.004323 0.000450 NO RMS Force 0.000733 0.000300 NO Maximum Displacement 0.600632 0.001800 NO RMS Displacement 0.098961 0.001200 NO Predicted change in Energy=-8.240174D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C43H30O Framework group C1[X(C43H30O)] Deg. of freedom 216 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 -1.240553 0.061654 0.762686 2 6 0 -0.804633 -1.202997 -0.031370 3 6 0 0.552043 -1.281067 0.005288 4 6 0 1.109347 -0.088018 0.845899 5 6 0 0.712223 1.220596 0.109646 6 6 0 -0.642405 1.303497 0.057661 7 6 0 -1.395792 2.404707 -0.591814 8 6 0 -2.222971 2.161023 -1.703548 9 6 0 -2.906047 3.203620 -2.327096 10 6 0 -2.779422 4.511013 -1.851774 11 6 0 -1.956824 4.767300 -0.754541 12 6 0 -1.267905 3.725062 -0.133124 13 1 0 -0.629342 3.929350 0.720726 14 1 0 -1.848952 5.780995 -0.377990 15 1 0 -3.316935 5.322816 -2.334502 16 1 0 -3.536780 2.995117 -3.187354 17 1 0 -2.314648 1.150852 -2.088927 18 6 0 1.677359 2.194053 -0.454365 19 6 0 2.578201 2.884638 0.374033 20 6 0 3.467794 3.814802 -0.162907 21 6 0 3.481024 4.065332 -1.536206 22 6 0 2.594705 3.381922 -2.370280 23 6 0 1.699719 2.456250 -1.834587 24 1 0 1.008367 1.929864 -2.485720 25 1 0 2.597313 3.569994 -3.440759 26 1 0 4.177299 4.788202 -1.953144 27 1 0 4.153524 4.342845 0.494418 28 1 0 2.576857 2.693545 1.442670 29 6 0 -0.088111 -0.052069 1.838214 30 8 0 -0.159923 -0.090576 3.033399 31 6 0 2.528964 -0.213712 1.356009 32 6 0 2.814054 -0.390334 2.718804 33 6 0 4.134205 -0.523481 3.158053 34 6 0 5.189878 -0.483953 2.248940 35 6 0 4.918018 -0.310606 0.890322 36 6 0 3.602977 -0.178173 0.450078 37 1 0 3.407854 -0.050006 -0.609466 38 1 0 5.730927 -0.279498 0.169742 39 1 0 6.215817 -0.588040 2.593080 40 1 0 4.331746 -0.658064 4.218505 41 1 0 2.003188 -0.416495 3.436130 42 6 0 1.418883 -2.255085 -0.699361 43 6 0 1.424801 -2.292981 -2.103850 44 6 0 2.228056 -3.203568 -2.790313 45 6 0 3.038122 -4.094732 -2.085152 46 6 0 3.042464 -4.067060 -0.689329 47 6 0 2.244886 -3.153109 -0.001153 48 1 0 2.258170 -3.134109 1.083939 49 1 0 3.671034 -4.756779 -0.132339 50 1 0 3.662363 -4.806038 -2.619645 51 1 0 2.218409 -3.217115 -3.877028 52 1 0 0.789731 -1.604628 -2.653667 53 6 0 -1.746550 -2.136763 -0.685370 54 6 0 -1.484810 -3.520140 -0.723996 55 6 0 -2.362877 -4.400171 -1.352858 56 6 0 -3.528345 -3.924151 -1.956018 57 6 0 -3.813085 -2.559101 -1.912120 58 6 0 -2.938623 -1.678623 -1.277617 59 1 0 -3.192040 -0.626146 -1.228492 60 1 0 -4.723945 -2.176327 -2.364721 61 1 0 -4.212605 -4.611795 -2.446071 62 1 0 -2.136964 -5.463173 -1.365675 63 1 0 -0.589887 -3.907266 -0.250858 64 6 0 -2.617772 0.056049 1.398960 65 6 0 -3.495400 1.148873 1.394625 66 6 0 -4.727566 1.082819 2.050439 67 6 0 -5.106091 -0.070099 2.734144 68 6 0 -4.235888 -1.161007 2.762319 69 6 0 -3.009982 -1.095205 2.105147 70 1 0 -2.343858 -1.950614 2.141866 71 1 0 -4.508803 -2.065294 3.299736 72 1 0 -6.065167 -0.117659 3.243496 73 1 0 -5.389637 1.944606 2.025021 74 1 0 -3.230086 2.063427 0.884713 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0958319 0.0818604 0.0619287 Standard basis: 6-31G(d) (6D, 7F) There are 720 symmetry adapted cartesian basis functions of A symmetry. There are 720 symmetry adapted basis functions of A symmetry. 720 basis functions, 1352 primitive gaussians, 720 cartesian basis functions 148 alpha electrons 148 beta electrons nuclear repulsion energy 5098.7486838136 Hartrees. NAtoms= 74 NActive= 74 NUniq= 74 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T 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= 720 RedAO= T EigKep= 3.02D-04 NBF= 720 NBsUse= 720 1.00D-06 EigRej= -1.00D+00 NBFU= 720 Initial guess from the checkpoint file: "/scratch/webmo-5066/610412/Gau-6467.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999959 0.002504 0.000618 -0.008671 Ang= 1.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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= 2001 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1731.81666855 A.U. after 13 cycles NFock= 13 Conv=0.69D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=T 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 0.000305306 0.001473149 0.001618740 2 6 -0.000385481 0.000249250 -0.000828829 3 6 0.000756048 -0.001143119 -0.000667047 4 6 -0.000320580 -0.000606117 0.001840513 5 6 -0.001031205 -0.000049745 -0.000471569 6 6 0.000486517 0.000026428 0.000427971 7 6 -0.000433618 -0.001958997 0.000702624 8 6 0.001353661 0.000923807 -0.000270344 9 6 -0.000143009 -0.000275953 -0.000521608 10 6 -0.000516410 -0.000196777 0.000339708 11 6 0.000453851 0.000535116 -0.000009940 12 6 0.000044133 -0.000127223 -0.000678074 13 1 0.000077645 0.000035296 0.000022730 14 1 0.000039687 -0.000075365 -0.000006197 15 1 0.000053376 -0.000007955 0.000067298 16 1 0.000014629 0.000028432 0.000042583 17 1 -0.000249188 0.000009073 0.000492476 18 6 -0.000235690 -0.000191100 -0.000546528 19 6 0.000117483 -0.000562531 -0.000336209 20 6 -0.000187085 0.000430713 0.000099237 21 6 -0.000054171 -0.000236380 0.000092999 22 6 0.000201970 -0.000099430 -0.000097127 23 6 -0.000155452 0.000684662 0.000115113 24 1 -0.000082281 -0.000048234 -0.000023672 25 1 -0.000035849 0.000012241 0.000017077 26 1 -0.000032517 0.000000070 0.000023042 27 1 -0.000041360 0.000038681 -0.000030013 28 1 0.000017936 0.000002779 0.000009060 29 6 0.000024427 0.001018636 -0.001315700 30 8 -0.000952194 -0.000218171 0.000331715 31 6 0.000280510 0.000384528 0.000246341 32 6 0.000252283 -0.000110185 -0.000255299 33 6 -0.000273019 0.000040354 -0.000151481 34 6 0.000204660 -0.000262709 0.000152951 35 6 0.000180648 0.000239176 0.000027685 36 6 -0.000517742 0.000300735 0.000223206 37 1 -0.000005823 -0.000054032 0.000011356 38 1 -0.000062067 -0.000063885 0.000031392 39 1 -0.000061735 0.000006897 -0.000050186 40 1 -0.000005003 0.000011654 -0.000013315 41 1 0.000123026 0.000045869 0.000128394 42 6 0.000050706 0.000499519 0.000221200 43 6 0.000008896 -0.000025286 0.000145672 44 6 -0.000171500 0.000005915 -0.000335189 45 6 0.000110700 -0.000049921 0.000408099 46 6 -0.000004260 0.000053295 -0.000254368 47 6 -0.000148754 -0.000482626 -0.000351319 48 1 0.000090899 0.000191894 -0.000115243 49 1 -0.000028628 0.000055569 -0.000031474 50 1 0.000000712 0.000032477 -0.000075450 51 1 -0.000005618 -0.000041955 -0.000042395 52 1 -0.000026654 -0.000108197 0.000020121 53 6 -0.000407361 0.000384398 0.000375989 54 6 -0.000341691 -0.000127666 -0.000059226 55 6 0.000348920 0.000038841 -0.000129212 56 6 -0.000330380 -0.000116005 0.000155519 57 6 0.000087974 0.000060326 0.000004928 58 6 0.000821324 0.000250282 -0.000133432 59 1 0.000073708 -0.000107798 -0.000411711 60 1 0.000026153 -0.000038320 -0.000065035 61 1 0.000041164 0.000016247 -0.000052346 62 1 0.000038044 0.000049990 0.000006689 63 1 0.000156483 0.000105917 0.000062156 64 6 -0.000893206 -0.001169571 -0.000389082 65 6 0.000203211 0.000852252 0.000177417 66 6 0.000006293 0.000069917 0.000000225 67 6 -0.000254715 -0.000026669 -0.000167590 68 6 0.000384012 -0.000172165 0.000212337 69 6 0.000259121 -0.000366868 -0.000343161 70 1 0.000249648 0.000182993 0.000596340 71 1 0.000051767 -0.000019228 0.000105801 72 1 0.000080391 0.000034638 0.000095540 73 1 0.000092854 -0.000045916 -0.000015674 74 1 0.000223467 -0.000195918 -0.000407199 ------------------------------------------------------------------- Cartesian Forces: Max 0.001958997 RMS 0.000410285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002098173 RMS 0.000325551 Search for a local minimum. Step number 25 out of a maximum of 442 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 19 23 24 25 DE= -6.60D-04 DEPred=-8.24D-04 R= 8.01D-01 TightC=F SS= 1.41D+00 RLast= 4.56D-01 DXNew= 5.7346D-01 1.3689D+00 Trust test= 8.01D-01 RLast= 4.56D-01 DXMaxT set to 5.73D-01 ITU= 1 -1 1 0 0 -1 -1 0 0 1 1 1 1 1 1 1 1 1 0 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00242 0.00540 0.00714 0.00846 0.01293 Eigenvalues --- 0.01416 0.01565 0.01592 0.01757 0.01948 Eigenvalues --- 0.02085 0.02147 0.02284 0.02565 0.02632 Eigenvalues --- 0.02730 0.02765 0.02769 0.02775 0.02790 Eigenvalues --- 0.02795 0.02797 0.02801 0.02805 0.02809 Eigenvalues --- 0.02813 0.02817 0.02818 0.02820 0.02825 Eigenvalues --- 0.02831 0.02834 0.02839 0.02841 0.02842 Eigenvalues --- 0.02844 0.02846 0.02852 0.02858 0.02863 Eigenvalues --- 0.02863 0.02864 0.02864 0.02864 0.02865 Eigenvalues --- 0.02865 0.02866 0.02867 0.02867 0.02869 Eigenvalues --- 0.02870 0.02871 0.02872 0.02874 0.02875 Eigenvalues --- 0.02876 0.02877 0.02878 0.02879 0.02883 Eigenvalues --- 0.02887 0.02889 0.02890 0.02925 0.02971 Eigenvalues --- 0.03069 0.03633 0.04484 0.05124 0.06727 Eigenvalues --- 0.08368 0.10347 0.11468 0.14514 0.15592 Eigenvalues --- 0.15828 0.15917 0.15950 0.15990 0.15992 Eigenvalues --- 0.15997 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 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16016 Eigenvalues --- 0.16026 0.16033 0.16061 0.16088 0.16208 Eigenvalues --- 0.20696 0.21104 0.21833 0.21948 0.21992 Eigenvalues --- 0.21998 0.21999 0.22000 0.22001 0.22004 Eigenvalues --- 0.22006 0.22011 0.22020 0.22054 0.23349 Eigenvalues --- 0.23407 0.23470 0.23542 0.23685 0.23793 Eigenvalues --- 0.24483 0.24690 0.24953 0.25034 0.25229 Eigenvalues --- 0.25293 0.25473 0.25688 0.26466 0.27072 Eigenvalues --- 0.27118 0.28950 0.29782 0.30542 0.31404 Eigenvalues --- 0.32929 0.33175 0.33190 0.33205 0.33223 Eigenvalues --- 0.33226 0.33231 0.33236 0.33239 0.33242 Eigenvalues --- 0.33259 0.33273 0.33283 0.33293 0.33298 Eigenvalues --- 0.33298 0.33307 0.33312 0.33319 0.33338 Eigenvalues --- 0.33347 0.33356 0.33378 0.33398 0.33418 Eigenvalues --- 0.33712 0.33889 0.33926 0.34167 0.35388 Eigenvalues --- 0.38328 0.39726 0.43590 0.45771 0.49651 Eigenvalues --- 0.49945 0.50228 0.50235 0.50265 0.50287 Eigenvalues --- 0.50401 0.50444 0.50488 0.50543 0.50614 Eigenvalues --- 0.51264 0.52543 0.53826 0.54147 0.54391 Eigenvalues --- 0.54856 0.55073 0.55555 0.55700 0.55861 Eigenvalues --- 0.55964 0.56115 0.56401 0.56444 0.56453 Eigenvalues --- 0.56486 0.56491 0.56642 0.56666 0.56692 Eigenvalues --- 0.56740 0.56773 0.56849 0.56957 0.57024 Eigenvalues --- 0.57047 0.57129 0.57192 0.58078 0.61359 Eigenvalues --- 1.00587 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 RFO step: Lambda=-3.89997417D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.76694 0.32221 -1.20361 1.11446 Iteration 1 RMS(Cart)= 0.05550155 RMS(Int)= 0.00105795 Iteration 2 RMS(Cart)= 0.00178771 RMS(Int)= 0.00004530 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00004529 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93966 -0.00124 -0.00204 -0.00444 -0.00645 2.93321 R2 2.92573 0.00052 -0.00056 0.00476 0.00421 2.92994 R3 2.98661 -0.00056 -0.00048 -0.00152 -0.00192 2.98469 R4 2.86691 -0.00066 -0.00199 -0.00096 -0.00294 2.86397 R5 2.56892 0.00006 -0.00072 0.00125 0.00052 2.56944 R6 2.79452 -0.00060 0.00049 -0.00152 -0.00103 2.79349 R7 2.95220 -0.00099 -0.00217 -0.00382 -0.00602 2.94618 R8 2.80078 -0.00044 0.00007 -0.00142 -0.00134 2.79944 R9 2.93501 0.00057 -0.00049 0.00086 0.00034 2.93535 R10 2.93966 0.00105 0.00114 0.00367 0.00479 2.94445 R11 2.86050 0.00031 -0.00157 0.00073 -0.00083 2.85967 R12 2.56654 -0.00158 0.00183 -0.00363 -0.00183 2.56472 R13 2.80114 -0.00017 0.00045 -0.00123 -0.00078 2.80036 R14 2.80424 0.00033 0.00042 -0.00153 -0.00111 2.80313 R15 2.65878 -0.00112 -0.00112 -0.00179 -0.00291 2.65587 R16 2.65242 0.00051 -0.00020 0.00106 0.00085 2.65327 R17 2.63372 0.00038 0.00032 0.00033 0.00065 2.63438 R18 2.05048 0.00055 -0.00137 0.00195 0.00058 2.05105 R19 2.63970 -0.00022 -0.00081 -0.00046 -0.00127 2.63843 R20 2.05393 -0.00001 -0.00083 0.00013 -0.00070 2.05323 R21 2.63634 0.00050 0.00037 0.00084 0.00121 2.63755 R22 2.05361 -0.00006 -0.00058 -0.00009 -0.00067 2.05294 R23 2.63685 -0.00029 -0.00082 -0.00084 -0.00166 2.63519 R24 2.05364 0.00003 -0.00094 0.00029 -0.00065 2.05299 R25 2.05151 0.00007 -0.00031 0.00005 -0.00027 2.05125 R26 2.65550 -0.00005 -0.00048 -0.00017 -0.00065 2.65485 R27 2.65522 -0.00047 -0.00036 -0.00092 -0.00128 2.65395 R28 2.63540 -0.00036 -0.00044 -0.00072 -0.00117 2.63423 R29 2.05147 0.00000 -0.00006 -0.00003 -0.00009 2.05137 R30 2.63811 0.00021 0.00005 0.00014 0.00019 2.63830 R31 2.05375 -0.00001 -0.00082 0.00011 -0.00071 2.05304 R32 2.63770 -0.00012 -0.00031 -0.00029 -0.00059 2.63711 R33 2.05379 -0.00003 -0.00061 0.00000 -0.00060 2.05319 R34 2.63536 0.00013 -0.00015 -0.00005 -0.00020 2.63516 R35 2.05390 -0.00000 -0.00082 0.00015 -0.00067 2.05324 R36 2.05192 0.00007 -0.00060 0.00041 -0.00019 2.05173 R37 2.26382 -0.00044 -0.00098 0.00009 -0.00089 2.26293 R38 2.65214 0.00004 -0.00060 -0.00000 -0.00061 2.65153 R39 2.65604 -0.00030 -0.00060 -0.00094 -0.00154 2.65450 R40 2.64120 -0.00013 -0.00035 -0.00039 -0.00074 2.64046 R41 2.04645 -0.00010 -0.00074 -0.00007 -0.00080 2.04564 R42 2.63377 0.00020 0.00007 0.00028 0.00035 2.63413 R43 2.05424 0.00001 -0.00076 0.00021 -0.00055 2.05369 R44 2.63872 -0.00017 -0.00018 -0.00046 -0.00064 2.63809 R45 2.05435 -0.00007 -0.00068 -0.00012 -0.00080 2.05355 R46 2.63255 0.00011 -0.00001 0.00005 0.00004 2.63259 R47 2.05366 0.00002 -0.00078 0.00020 -0.00059 2.05307 R48 2.05027 0.00005 -0.00062 0.00043 -0.00018 2.05009 R49 2.65509 0.00005 -0.00008 -0.00034 -0.00042 2.65467 R50 2.65654 -0.00058 -0.00041 -0.00113 -0.00154 2.65500 R51 2.63589 -0.00021 -0.00054 -0.00034 -0.00087 2.63502 R52 2.05228 0.00008 -0.00075 0.00050 -0.00025 2.05203 R53 2.63726 0.00024 -0.00011 0.00027 0.00017 2.63742 R54 2.05383 0.00002 -0.00088 0.00021 -0.00067 2.05317 R55 2.63825 0.00018 0.00015 0.00024 0.00040 2.63865 R56 2.05391 -0.00008 -0.00055 -0.00015 -0.00070 2.05321 R57 2.63549 -0.00014 -0.00052 -0.00043 -0.00095 2.63454 R58 2.05368 0.00001 -0.00089 0.00021 -0.00068 2.05299 R59 2.05100 0.00024 -0.00025 0.00091 0.00066 2.05166 R60 2.66159 -0.00021 -0.00099 -0.00016 -0.00115 2.66044 R61 2.66021 -0.00076 -0.00067 -0.00113 -0.00180 2.65841 R62 2.63271 -0.00021 -0.00030 -0.00048 -0.00078 2.63193 R63 2.04808 0.00020 -0.00014 0.00026 0.00012 2.04820 R64 2.63799 0.00030 -0.00007 0.00024 0.00017 2.63815 R65 2.05379 0.00003 -0.00090 0.00026 -0.00064 2.05315 R66 2.63640 0.00018 0.00010 0.00020 0.00030 2.63669 R67 2.05383 -0.00006 -0.00059 -0.00008 -0.00067 2.05315 R68 2.63379 -0.00001 -0.00022 -0.00035 -0.00057 2.63322 R69 2.05366 0.00002 -0.00086 0.00018 -0.00068 2.05299 R70 2.04784 0.00042 -0.00031 0.00153 0.00122 2.04906 R71 2.64866 -0.00027 -0.00057 -0.00008 -0.00070 2.64796 R72 2.65768 -0.00049 -0.00043 -0.00105 -0.00153 2.65615 R73 2.64068 0.00005 -0.00050 -0.00012 -0.00062 2.64006 R74 2.04126 0.00043 0.00008 0.00087 0.00095 2.04221 R75 2.63205 0.00016 0.00006 0.00018 0.00028 2.63233 R76 2.05421 -0.00001 -0.00081 0.00010 -0.00071 2.05350 R77 2.63759 0.00019 -0.00015 0.00009 -0.00001 2.63758 R78 2.05410 -0.00008 -0.00064 -0.00014 -0.00078 2.05332 R79 2.63144 -0.00050 0.00033 -0.00101 -0.00069 2.63075 R80 2.05367 0.00002 -0.00069 0.00017 -0.00052 2.05315 R81 2.04998 0.00067 -0.00139 0.00175 0.00036 2.05033 A1 1.88744 -0.00035 0.00136 0.00132 0.00267 1.89011 A2 1.65543 0.00031 0.00392 -0.00156 0.00228 1.65771 A3 2.05496 -0.00021 -0.00335 0.00207 -0.00123 2.05373 A4 1.65679 0.00029 -0.00411 0.00270 -0.00130 1.65549 A5 2.14679 0.00056 -0.00682 0.00283 -0.00397 2.14282 A6 1.95657 -0.00059 0.01349 -0.00990 0.00345 1.96002 A7 1.88871 0.00014 0.00145 -0.00096 0.00045 1.88915 A8 2.16590 -0.00098 -0.00110 -0.00035 -0.00145 2.16445 A9 2.22853 0.00084 -0.00024 0.00121 0.00097 2.22950 A10 1.90357 -0.00007 -0.00066 0.00053 -0.00016 1.90341 A11 2.22510 0.00038 -0.00208 0.00212 0.00014 2.22524 A12 2.15203 -0.00030 0.00260 -0.00201 0.00067 2.15270 A13 1.87251 -0.00034 0.00370 -0.00289 0.00079 1.87330 A14 1.65719 0.00010 0.00023 0.00158 0.00176 1.65895 A15 2.04034 -0.00015 0.00193 -0.00205 -0.00009 2.04025 A16 1.65700 -0.00017 -0.00236 0.00079 -0.00152 1.65547 A17 2.05953 0.00043 -0.00384 0.00139 -0.00244 2.05709 A18 2.10467 0.00004 0.00055 0.00147 0.00209 2.10677 A19 1.90139 0.00022 0.00064 0.00017 0.00086 1.90224 A20 2.17392 0.00128 -0.00411 0.00523 0.00124 2.17515 A21 2.20777 -0.00151 0.00322 -0.00533 -0.00201 2.20576 A22 1.89542 0.00006 -0.00139 -0.00031 -0.00166 1.89375 A23 2.21229 0.00140 -0.00367 0.00677 0.00314 2.21543 A24 2.17538 -0.00146 0.00497 -0.00640 -0.00139 2.17399 A25 2.11272 -0.00036 0.00130 -0.00325 -0.00193 2.11079 A26 2.10457 0.00005 -0.00140 0.00311 0.00173 2.10630 A27 2.06544 0.00031 0.00011 0.00023 0.00035 2.06578 A28 2.10843 -0.00004 0.00015 0.00007 0.00021 2.10864 A29 2.08467 0.00010 -0.00005 0.00054 0.00051 2.08518 A30 2.08993 -0.00006 -0.00011 -0.00058 -0.00068 2.08925 A31 2.09843 0.00000 -0.00015 0.00012 -0.00003 2.09840 A32 2.08866 -0.00005 0.00015 -0.00089 -0.00074 2.08792 A33 2.09610 0.00005 -0.00001 0.00078 0.00077 2.09687 A34 2.08635 -0.00001 -0.00013 -0.00018 -0.00031 2.08604 A35 2.09807 -0.00001 0.00002 0.00002 0.00004 2.09811 A36 2.09876 0.00002 0.00011 0.00016 0.00027 2.09903 A37 2.09921 -0.00013 0.00012 -0.00009 0.00003 2.09924 A38 2.09717 0.00003 -0.00008 0.00014 0.00006 2.09724 A39 2.08680 0.00009 -0.00004 -0.00006 -0.00010 2.08670 A40 2.10844 -0.00014 -0.00008 -0.00014 -0.00022 2.10822 A41 2.08018 0.00003 0.00008 0.00059 0.00067 2.08086 A42 2.09454 0.00011 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0.00073 -3.13857 D179 3.12970 -0.00001 0.00304 -0.00281 0.00023 3.12993 D180 -0.00555 0.00001 0.00207 -0.00188 0.00019 -0.00535 D181 -0.01090 -0.00001 0.00152 -0.00083 0.00069 -0.01020 D182 -3.14135 0.00001 0.00036 -0.00047 -0.00011 -3.14146 D183 3.12431 -0.00002 0.00250 -0.00177 0.00072 3.12503 D184 -0.00614 -0.00000 0.00134 -0.00142 -0.00008 -0.00622 D185 0.00542 0.00001 -0.00143 0.00050 -0.00093 0.00450 D186 -3.12594 -0.00000 -0.00161 -0.00076 -0.00237 -3.12832 D187 3.13587 -0.00001 -0.00027 0.00014 -0.00012 3.13575 D188 0.00451 -0.00002 -0.00045 -0.00112 -0.00157 0.00294 D189 0.01514 0.00000 -0.00127 0.00099 -0.00029 0.01484 D190 -3.11005 -0.00000 -0.00283 -0.00230 -0.00514 -3.11519 D191 -3.13662 0.00001 -0.00109 0.00225 0.00115 -3.13547 D192 0.02138 0.00001 -0.00265 -0.00104 -0.00370 0.01768 D193 -3.09585 0.00022 -0.01374 0.00655 -0.00709 -3.10293 D194 0.04245 0.00008 -0.01016 0.00250 -0.00758 0.03487 D195 -0.02013 -0.00012 0.00710 -0.00639 0.00068 -0.01944 D196 3.11816 -0.00026 0.01069 -0.01044 0.00019 3.11836 D197 3.09707 -0.00003 0.01228 -0.00519 0.00715 3.10422 D198 -0.04210 -0.00012 0.01315 -0.00562 0.00758 -0.03452 D199 0.01697 0.00015 -0.00636 0.00629 -0.00006 0.01691 D200 -3.12220 0.00006 -0.00549 0.00586 0.00037 -3.12182 D201 0.00961 0.00001 -0.00284 0.00212 -0.00071 0.00890 D202 -3.13570 -0.00003 -0.00122 0.00098 -0.00025 -3.13595 D203 -3.12874 0.00015 -0.00635 0.00610 -0.00023 -3.12897 D204 0.00913 0.00011 -0.00473 0.00495 0.00023 0.00937 D205 0.00478 0.00007 -0.00239 0.00245 0.00005 0.00483 D206 3.14112 -0.00000 -0.00034 0.00031 -0.00004 3.14108 D207 -3.13306 0.00011 -0.00403 0.00361 -0.00042 -3.13348 D208 0.00328 0.00004 -0.00198 0.00147 -0.00051 0.00277 D209 -0.00798 -0.00004 0.00315 -0.00257 0.00058 -0.00740 D210 3.12983 -0.00003 0.00359 -0.00278 0.00082 3.13065 D211 3.13887 0.00003 0.00111 -0.00043 0.00066 3.13953 D212 -0.00651 0.00004 0.00154 -0.00064 0.00090 -0.00560 D213 -0.00311 -0.00007 0.00129 -0.00188 -0.00057 -0.00368 D214 3.13607 0.00002 0.00042 -0.00145 -0.00100 3.13507 D215 -3.14094 -0.00007 0.00086 -0.00168 -0.00081 3.14143 D216 -0.00177 0.00002 -0.00001 -0.00125 -0.00124 -0.00301 Item Value Threshold Converged? Maximum Force 0.002098 0.000450 NO RMS Force 0.000326 0.000300 NO Maximum Displacement 0.318024 0.001800 NO RMS Displacement 0.055769 0.001200 NO Predicted change in Energy=-3.633535D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C43H30O Framework group C1[X(C43H30O)] Deg. of freedom 216 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 -1.239296 0.047184 0.756364 2 6 0 -0.793054 -1.213222 -0.032005 3 6 0 0.564598 -1.278735 0.003275 4 6 0 1.110465 -0.081380 0.839342 5 6 0 0.702307 1.222835 0.100945 6 6 0 -0.651943 1.296253 0.050135 7 6 0 -1.411508 2.398534 -0.588904 8 6 0 -2.165969 2.175825 -1.753557 9 6 0 -2.860172 3.218668 -2.365064 10 6 0 -2.816065 4.504992 -1.823958 11 6 0 -2.065289 4.740825 -0.671230 12 6 0 -1.367446 3.698928 -0.061277 13 1 0 -0.786286 3.887403 0.835931 14 1 0 -2.021163 5.738329 -0.243101 15 1 0 -3.360847 5.316514 -2.298137 16 1 0 -3.434410 3.025582 -3.267006 17 1 0 -2.194993 1.182113 -2.189131 18 6 0 1.657590 2.208334 -0.457820 19 6 0 2.522563 2.935196 0.377166 20 6 0 3.403351 3.874463 -0.156832 21 6 0 3.444277 4.098597 -1.534241 22 6 0 2.593903 3.378942 -2.374702 23 6 0 1.707615 2.443693 -1.841463 24 1 0 1.045266 1.888573 -2.498684 25 1 0 2.617594 3.545305 -3.448154 26 1 0 4.133704 4.828693 -1.949129 27 1 0 4.060112 4.430617 0.506247 28 1 0 2.499550 2.765495 1.449113 29 6 0 -0.088612 -0.050534 1.833851 30 8 0 -0.161759 -0.089166 3.028479 31 6 0 2.532088 -0.191904 1.346058 32 6 0 2.828191 -0.328340 2.710787 33 6 0 4.151889 -0.445543 3.142598 34 6 0 5.200524 -0.429096 2.224391 35 6 0 4.917024 -0.294166 0.864140 36 6 0 3.598005 -0.177684 0.431287 37 1 0 3.394051 -0.077749 -0.629534 38 1 0 5.723113 -0.279951 0.135876 39 1 0 6.228954 -0.520530 2.563317 40 1 0 4.358114 -0.549638 4.204530 41 1 0 2.024061 -0.336114 3.435452 42 6 0 1.438725 -2.252955 -0.690511 43 6 0 1.447902 -2.304571 -2.094325 44 6 0 2.259210 -3.215475 -2.769871 45 6 0 3.074708 -4.093579 -2.054484 46 6 0 3.075783 -4.050874 -0.658824 47 6 0 2.270168 -3.136375 0.018150 48 1 0 2.282156 -3.105704 1.103341 49 1 0 3.707552 -4.729672 -0.092819 50 1 0 3.705410 -4.805231 -2.580106 51 1 0 2.251755 -3.238811 -3.856085 52 1 0 0.809391 -1.627022 -2.653238 53 6 0 -1.728073 -2.158558 -0.678000 54 6 0 -1.480669 -3.544468 -0.669742 55 6 0 -2.353800 -4.433028 -1.292534 56 6 0 -3.499378 -3.962538 -1.936933 57 6 0 -3.768197 -2.593405 -1.940708 58 6 0 -2.898791 -1.704249 -1.312053 59 1 0 -3.138002 -0.646675 -1.304707 60 1 0 -4.662042 -2.213245 -2.427298 61 1 0 -4.179960 -4.656507 -2.422378 62 1 0 -2.139515 -5.497889 -1.268104 63 1 0 -0.601385 -3.926991 -0.164478 64 6 0 -2.618350 0.032587 1.384761 65 6 0 -3.533390 1.090737 1.304121 66 6 0 -4.770312 1.020218 1.949735 67 6 0 -5.115930 -0.102793 2.697906 68 6 0 -4.207754 -1.157673 2.800609 69 6 0 -2.976710 -1.087669 2.154337 70 1 0 -2.281257 -1.914862 2.250765 71 1 0 -4.454681 -2.037771 3.387884 72 1 0 -6.078340 -0.155202 3.199557 73 1 0 -5.461578 1.854351 1.864792 74 1 0 -3.293332 1.981932 0.741946 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0958216 0.0820603 0.0618307 Standard basis: 6-31G(d) (6D, 7F) There are 720 symmetry adapted cartesian basis functions of A symmetry. There are 720 symmetry adapted basis functions of A symmetry. 720 basis functions, 1352 primitive gaussians, 720 cartesian basis functions 148 alpha electrons 148 beta electrons nuclear repulsion energy 5098.6061763990 Hartrees. NAtoms= 74 NActive= 74 NUniq= 74 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T 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= 720 RedAO= T EigKep= 3.01D-04 NBF= 720 NBsUse= 720 1.00D-06 EigRej= -1.00D+00 NBFU= 720 Initial guess from the checkpoint file: "/scratch/webmo-5066/610412/Gau-6467.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999989 0.001555 0.000980 -0.004286 Ang= 0.53 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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= 2001 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1731.81641151 A.U. after 12 cycles NFock= 12 Conv=0.87D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=T 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 0.000200736 0.000550111 -0.000123308 2 6 0.000639962 0.000104555 0.000022118 3 6 -0.000171446 -0.000367201 -0.000420305 4 6 -0.000084185 -0.000279987 0.000894549 5 6 -0.001198742 0.000284628 -0.000836414 6 6 0.001197835 0.001216151 0.001394484 7 6 -0.000186247 -0.002239542 -0.000240415 8 6 0.000731438 0.000329964 0.000011588 9 6 -0.000174703 -0.000134750 -0.000292320 10 6 -0.000102101 0.000104987 0.000142137 11 6 -0.000126310 -0.000024631 -0.000093419 12 6 0.000659699 -0.000202042 0.000269414 13 1 0.000235305 0.000218624 0.000096114 14 1 0.000062953 -0.000103417 -0.000255260 15 1 -0.000019479 -0.000137625 -0.000114885 16 1 -0.000156090 -0.000194421 0.000056999 17 1 -0.000225625 0.000145200 0.000637125 18 6 0.000122727 -0.000318253 -0.000284552 19 6 -0.000118211 -0.000148518 -0.000102020 20 6 -0.000034759 0.000131103 0.000094785 21 6 -0.000132477 -0.000055844 0.000086817 22 6 0.000284284 -0.000063216 -0.000147595 23 6 -0.000374500 0.000422762 0.000121909 24 1 -0.000227988 -0.000006893 0.000017734 25 1 -0.000021341 -0.000245438 0.000037135 26 1 0.000129344 -0.000116358 -0.000059090 27 1 0.000215631 0.000029844 -0.000148649 28 1 0.000040016 0.000204543 0.000108763 29 6 0.000196319 0.000169973 0.000119451 30 8 -0.000189436 0.000389678 -0.000112087 31 6 0.000082058 0.000116922 -0.000209769 32 6 0.000154013 -0.000232211 -0.000301171 33 6 0.000015561 0.000004977 -0.000018683 34 6 -0.000142501 -0.000071915 0.000010253 35 6 0.000065692 0.000008866 -0.000064889 36 6 0.000194223 0.000029697 -0.000020133 37 1 -0.000007170 -0.000155547 -0.000040469 38 1 0.000142850 -0.000152416 0.000126505 39 1 0.000198140 0.000052333 0.000032091 40 1 0.000090899 0.000190240 -0.000077950 41 1 -0.000282431 0.000268864 0.000054022 42 6 -0.000584593 0.000152259 0.000157359 43 6 -0.000249977 0.000078570 0.000082550 44 6 0.000068749 0.000075501 0.000031768 45 6 0.000032587 0.000094752 -0.000052819 46 6 -0.000016612 -0.000127166 0.000120470 47 6 -0.000050572 0.000112462 -0.000196194 48 1 -0.000012566 -0.000018544 -0.000011227 49 1 0.000148369 0.000151734 0.000176441 50 1 0.000067992 -0.000023919 0.000141967 51 1 -0.000037737 -0.000230992 0.000158776 52 1 -0.000117133 -0.000073117 -0.000143884 53 6 -0.000224555 0.000345297 0.000126460 54 6 0.000099265 -0.000132003 -0.000214199 55 6 -0.000021201 -0.000048407 -0.000025605 56 6 0.000037562 -0.000069001 -0.000101767 57 6 -0.000078592 0.000063125 0.000131488 58 6 0.000475880 -0.000004932 -0.000514141 59 1 0.000186651 -0.000022230 -0.000318661 60 1 -0.000267101 -0.000118995 -0.000052946 61 1 -0.000139821 0.000002050 0.000084893 62 1 -0.000058560 0.000102628 0.000244843 63 1 0.000478788 0.000067382 0.000005865 64 6 -0.000677474 -0.001480951 -0.000788466 65 6 -0.000130410 0.000661936 -0.000229107 66 6 -0.000070493 0.000354138 0.000230972 67 6 -0.000015103 -0.000150427 -0.000118718 68 6 0.000126719 0.000015188 0.000237693 69 6 -0.000067853 -0.000356488 0.000092084 70 1 0.000246875 -0.000038223 0.000568793 71 1 -0.000098548 0.000199441 0.000087776 72 1 -0.000146959 0.000144523 -0.000050966 73 1 -0.000112728 -0.000062190 -0.000228736 74 1 -0.000474794 0.000612799 -0.000003373 ------------------------------------------------------------------- Cartesian Forces: Max 0.002239542 RMS 0.000340989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004595916 RMS 0.000486844 Search for a local minimum. Step number 26 out of a maximum of 442 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 19 18 22 23 25 26 DE= 2.57D-04 DEPred=-3.63D-04 R=-7.07D-01 Trust test=-7.07D-01 RLast= 2.65D-01 DXMaxT set to 2.87D-01 ITU= -1 1 -1 1 0 0 -1 -1 0 0 1 1 1 1 1 1 1 1 1 0 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00090 0.00495 0.00706 0.00829 0.01329 Eigenvalues --- 0.01413 0.01529 0.01588 0.01750 0.01955 Eigenvalues --- 0.02093 0.02167 0.02267 0.02572 0.02612 Eigenvalues --- 0.02728 0.02767 0.02770 0.02782 0.02787 Eigenvalues --- 0.02794 0.02797 0.02801 0.02805 0.02809 Eigenvalues --- 0.02812 0.02816 0.02818 0.02820 0.02824 Eigenvalues --- 0.02828 0.02834 0.02839 0.02841 0.02842 Eigenvalues --- 0.02844 0.02847 0.02851 0.02860 0.02863 Eigenvalues --- 0.02863 0.02864 0.02864 0.02865 0.02865 Eigenvalues --- 0.02866 0.02866 0.02867 0.02867 0.02869 Eigenvalues --- 0.02870 0.02871 0.02872 0.02874 0.02875 Eigenvalues --- 0.02876 0.02877 0.02877 0.02879 0.02884 Eigenvalues --- 0.02888 0.02889 0.02892 0.02934 0.02957 Eigenvalues --- 0.03081 0.03563 0.04488 0.05105 0.06766 Eigenvalues --- 0.08564 0.10202 0.11523 0.14729 0.15629 Eigenvalues --- 0.15819 0.15915 0.15947 0.15990 0.15992 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16009 0.16015 Eigenvalues --- 0.16029 0.16032 0.16052 0.16106 0.16200 Eigenvalues --- 0.20659 0.21282 0.21848 0.21959 0.21992 Eigenvalues --- 0.21998 0.21999 0.22000 0.22001 0.22004 Eigenvalues --- 0.22008 0.22013 0.22019 0.22057 0.23353 Eigenvalues --- 0.23423 0.23479 0.23546 0.23712 0.23875 Eigenvalues --- 0.24473 0.24661 0.24966 0.25065 0.25269 Eigenvalues --- 0.25363 0.25523 0.25867 0.26782 0.27037 Eigenvalues --- 0.27382 0.28926 0.29890 0.30588 0.31637 Eigenvalues --- 0.33031 0.33175 0.33190 0.33205 0.33223 Eigenvalues --- 0.33226 0.33230 0.33236 0.33242 0.33243 Eigenvalues --- 0.33259 0.33276 0.33284 0.33293 0.33298 Eigenvalues --- 0.33300 0.33309 0.33314 0.33319 0.33335 Eigenvalues --- 0.33346 0.33356 0.33377 0.33401 0.33420 Eigenvalues --- 0.33714 0.33836 0.33909 0.34301 0.35116 Eigenvalues --- 0.38477 0.40336 0.43911 0.46512 0.49691 Eigenvalues --- 0.50024 0.50230 0.50235 0.50263 0.50290 Eigenvalues --- 0.50400 0.50446 0.50502 0.50543 0.50590 Eigenvalues --- 0.51267 0.52375 0.53901 0.54271 0.54425 Eigenvalues --- 0.54919 0.55198 0.55556 0.55698 0.55887 Eigenvalues --- 0.55968 0.56103 0.56396 0.56447 0.56455 Eigenvalues --- 0.56489 0.56492 0.56634 0.56669 0.56688 Eigenvalues --- 0.56737 0.56758 0.56843 0.56948 0.57030 Eigenvalues --- 0.57047 0.57128 0.57192 0.58093 0.60851 Eigenvalues --- 1.00725 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 RFO step: Lambda=-8.55077701D-04. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.16730 0.60453 0.00000 0.22818 0.00000 Iteration 1 RMS(Cart)= 0.12703870 RMS(Int)= 0.00598898 Iteration 2 RMS(Cart)= 0.01264596 RMS(Int)= 0.00007090 Iteration 3 RMS(Cart)= 0.00015752 RMS(Int)= 0.00004029 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93321 -0.00111 0.00340 0.00049 0.00387 2.93707 R2 2.92994 0.00117 -0.00357 0.00247 -0.00110 2.92884 R3 2.98469 0.00018 0.00276 -0.00577 -0.00304 2.98165 R4 2.86397 0.00117 0.00294 -0.00410 -0.00116 2.86282 R5 2.56944 -0.00061 -0.00078 0.00201 0.00122 2.57066 R6 2.79349 -0.00077 0.00026 -0.00010 0.00016 2.79365 R7 2.94618 0.00070 0.00334 0.00313 0.00648 2.95266 R8 2.79944 0.00013 0.00070 -0.00001 0.00069 2.80013 R9 2.93535 -0.00046 0.00023 -0.00092 -0.00069 2.93465 R10 2.94445 0.00066 -0.00175 -0.00380 -0.00551 2.93894 R11 2.85967 0.00041 0.00086 0.00033 0.00119 2.86086 R12 2.56472 -0.00165 0.00065 -0.00006 0.00061 2.56532 R13 2.80036 0.00011 0.00060 -0.00104 -0.00044 2.79992 R14 2.80313 0.00104 0.00179 -0.00475 -0.00296 2.80017 R15 2.65587 -0.00025 0.00205 -0.00046 0.00158 2.65746 R16 2.65327 0.00001 -0.00084 0.00213 0.00130 2.65456 R17 2.63438 0.00050 -0.00007 -0.00100 -0.00107 2.63330 R18 2.05105 0.00068 0.00026 -0.00094 -0.00069 2.05037 R19 2.63843 0.00016 0.00101 -0.00029 0.00072 2.63915 R20 2.05323 0.00025 0.00073 -0.00051 0.00022 2.05345 R21 2.63755 0.00028 -0.00073 0.00043 -0.00031 2.63724 R22 2.05294 0.00017 0.00061 -0.00047 0.00014 2.05309 R23 2.63519 0.00038 0.00140 -0.00090 0.00050 2.63568 R24 2.05299 0.00027 0.00072 -0.00046 0.00025 2.05325 R25 2.05125 0.00027 0.00038 -0.00045 -0.00008 2.05117 R26 2.65485 0.00002 0.00060 -0.00019 0.00041 2.65526 R27 2.65395 -0.00012 0.00092 -0.00009 0.00082 2.65477 R28 2.63423 0.00012 0.00082 -0.00020 0.00062 2.63485 R29 2.05137 0.00017 0.00012 -0.00010 0.00002 2.05139 R30 2.63830 0.00024 0.00002 -0.00010 -0.00008 2.63821 R31 2.05304 0.00026 0.00075 -0.00053 0.00022 2.05326 R32 2.63711 0.00009 0.00043 0.00020 0.00063 2.63774 R33 2.05319 0.00018 0.00057 -0.00040 0.00017 2.05336 R34 2.63516 0.00044 0.00040 -0.00070 -0.00030 2.63486 R35 2.05324 0.00025 0.00070 -0.00051 0.00020 2.05343 R36 2.05173 0.00020 0.00022 0.00003 0.00025 2.05198 R37 2.26293 0.00038 0.00081 -0.00090 -0.00008 2.26284 R38 2.65153 0.00015 0.00059 -0.00027 0.00033 2.65186 R39 2.65450 0.00031 0.00117 -0.00046 0.00071 2.65521 R40 2.64046 0.00017 0.00063 -0.00036 0.00027 2.64074 R41 2.04564 0.00032 0.00082 -0.00071 0.00011 2.04575 R42 2.63413 0.00017 -0.00011 0.00001 -0.00010 2.63402 R43 2.05369 0.00022 0.00059 -0.00038 0.00020 2.05389 R44 2.63809 0.00012 0.00045 -0.00016 0.00029 2.63838 R45 2.05355 0.00021 0.00074 -0.00054 0.00020 2.05375 R46 2.63259 0.00019 0.00011 -0.00005 0.00006 2.63265 R47 2.05307 0.00024 0.00063 -0.00040 0.00024 2.05331 R48 2.05009 0.00013 0.00031 -0.00045 -0.00013 2.04996 R49 2.65467 0.00018 0.00055 -0.00104 -0.00049 2.65418 R50 2.65500 0.00013 0.00122 -0.00126 -0.00004 2.65496 R51 2.63502 0.00032 0.00065 0.00020 0.00085 2.63587 R52 2.05203 0.00019 0.00035 -0.00001 0.00034 2.05237 R53 2.63742 0.00018 0.00004 -0.00006 -0.00002 2.63740 R54 2.05317 0.00028 0.00074 -0.00053 0.00021 2.05338 R55 2.63865 0.00003 -0.00039 0.00083 0.00044 2.63909 R56 2.05321 0.00016 0.00061 -0.00048 0.00013 2.05335 R57 2.63454 0.00031 0.00093 -0.00079 0.00014 2.63467 R58 2.05299 0.00027 0.00076 -0.00058 0.00018 2.05317 R59 2.05166 -0.00001 -0.00054 0.00092 0.00038 2.05204 R60 2.66044 -0.00027 0.00041 0.00186 0.00226 2.66270 R61 2.65841 -0.00019 0.00118 0.00011 0.00129 2.65970 R62 2.63193 0.00027 0.00077 -0.00087 -0.00010 2.63182 R63 2.04820 0.00042 0.00031 -0.00099 -0.00068 2.04752 R64 2.63815 0.00035 0.00000 0.00026 0.00026 2.63841 R65 2.05315 0.00027 0.00071 -0.00048 0.00023 2.05338 R66 2.63669 0.00022 -0.00009 -0.00013 -0.00022 2.63647 R67 2.05315 0.00016 0.00060 -0.00049 0.00012 2.05327 R68 2.63322 0.00032 0.00060 -0.00057 0.00003 2.63325 R69 2.05299 0.00029 0.00076 -0.00059 0.00018 2.05316 R70 2.04906 0.00030 -0.00073 -0.00004 -0.00076 2.04829 R71 2.64796 0.00033 0.00016 0.00046 0.00067 2.64863 R72 2.65615 0.00021 0.00158 -0.00232 -0.00069 2.65546 R73 2.64006 0.00050 0.00092 -0.00087 0.00005 2.64011 R74 2.04221 -0.00065 -0.00051 0.00093 0.00042 2.04263 R75 2.63233 -0.00004 -0.00038 0.00089 0.00046 2.63279 R76 2.05350 0.00026 0.00074 -0.00058 0.00017 2.05367 R77 2.63758 -0.00003 0.00033 -0.00028 0.00001 2.63758 R78 2.05332 0.00021 0.00071 -0.00056 0.00015 2.05347 R79 2.63075 -0.00005 0.00019 -0.00017 0.00002 2.63077 R80 2.05315 0.00024 0.00058 -0.00041 0.00017 2.05332 R81 2.05033 0.00057 0.00021 0.00120 0.00141 2.05174 A1 1.89011 -0.00091 -0.00115 -0.00220 -0.00334 1.88677 A2 1.65771 0.00007 -0.00173 -0.00358 -0.00528 1.65243 A3 2.05373 -0.00120 -0.00199 0.01494 0.01290 2.06662 A4 1.65549 -0.00021 -0.00037 0.01109 0.01068 1.66617 A5 2.14282 0.00225 0.00567 -0.00672 -0.00109 2.14173 A6 1.96002 -0.00030 -0.00222 -0.01565 -0.01777 1.94225 A7 1.88915 0.00069 0.00059 -0.00554 -0.00500 1.88416 A8 2.16445 -0.00127 -0.00038 0.00508 0.00471 2.16916 A9 2.22950 0.00058 -0.00022 0.00055 0.00035 2.22985 A10 1.90341 -0.00028 -0.00003 0.00225 0.00222 1.90563 A11 2.22524 -0.00112 -0.00160 0.00764 0.00606 2.23130 A12 2.15270 0.00141 0.00141 -0.01011 -0.00868 2.14402 A13 1.87330 -0.00048 -0.00094 -0.00406 -0.00499 1.86831 A14 1.65895 -0.00021 0.00027 -0.00645 -0.00616 1.65279 A15 2.04025 0.00080 0.00026 -0.00254 -0.00228 2.03797 A16 1.65547 0.00019 -0.00037 0.00811 0.00773 1.66320 A17 2.05709 -0.00015 0.00221 0.00275 0.00495 2.06204 A18 2.10677 -0.00030 -0.00198 0.00203 -0.00000 2.10676 A19 1.90224 0.00032 -0.00089 0.00022 -0.00071 1.90153 A20 2.17515 0.00044 0.00170 -0.00286 -0.00128 2.17387 A21 2.20576 -0.00077 -0.00087 0.00247 0.00148 2.20724 A22 1.89375 0.00033 0.00214 -0.00247 -0.00037 1.89338 A23 2.21543 0.00248 -0.00115 0.00009 -0.00118 2.21425 A24 2.17399 -0.00282 -0.00106 0.00229 0.00111 2.17510 A25 2.11079 -0.00029 -0.00001 0.00165 0.00164 2.11243 A26 2.10630 -0.00015 -0.00043 0.00057 0.00014 2.10644 A27 2.06578 0.00044 0.00037 -0.00227 -0.00190 2.06389 A28 2.10864 -0.00017 -0.00041 0.00104 0.00063 2.10927 A29 2.08518 0.00001 -0.00036 0.00092 0.00055 2.08573 A30 2.08925 0.00017 0.00076 -0.00204 -0.00128 2.08797 A31 2.09840 -0.00009 -0.00020 0.00104 0.00084 2.09923 A32 2.08792 0.00009 0.00054 -0.00090 -0.00036 2.08756 A33 2.09687 0.00001 -0.00033 -0.00014 -0.00047 2.09639 A34 2.08604 0.00012 0.00045 -0.00109 -0.00064 2.08540 A35 2.09811 -0.00003 -0.00001 0.00008 0.00007 2.09818 A36 2.09903 -0.00009 -0.00044 0.00101 0.00057 2.09960 A37 2.09924 -0.00009 0.00001 -0.00007 -0.00006 2.09919 A38 2.09724 -0.00004 -0.00022 0.00073 0.00051 2.09775 A39 2.08670 0.00013 0.00021 -0.00066 -0.00045 2.08625 A40 2.10822 -0.00021 -0.00024 0.00136 0.00112 2.10934 A41 2.08086 -0.00009 -0.00064 0.00006 -0.00058 2.08028 A42 2.09409 0.00030 0.00088 -0.00142 -0.00055 2.09355 A43 2.11398 0.00022 -0.00042 0.00172 0.00130 2.11528 A44 2.10122 -0.00042 0.00024 -0.00133 -0.00110 2.10012 A45 2.06794 0.00020 0.00018 -0.00037 -0.00019 2.06775 A46 2.10594 -0.00002 -0.00019 0.00020 0.00002 2.10595 A47 2.08629 -0.00005 0.00002 0.00020 0.00023 2.08652 A48 2.09094 0.00008 0.00016 -0.00040 -0.00025 2.09070 A49 2.09975 -0.00005 -0.00004 0.00002 -0.00001 2.09974 A50 2.08644 0.00007 0.00034 -0.00038 -0.00003 2.08641 A51 2.09699 -0.00002 -0.00031 0.00035 0.00004 2.09703 A52 2.08695 0.00003 0.00024 -0.00020 0.00003 2.08698 A53 2.09811 -0.00003 -0.00035 0.00044 0.00009 2.09820 A54 2.09812 -0.00000 0.00011 -0.00023 -0.00012 2.09800 A55 2.09771 -0.00004 0.00012 -0.00004 0.00008 2.09779 A56 2.09760 -0.00000 -0.00024 0.00001 -0.00023 2.09737 A57 2.08788 0.00004 0.00012 0.00002 0.00014 2.08802 A58 2.10805 -0.00011 -0.00032 0.00039 0.00007 2.10812 A59 2.08170 -0.00001 -0.00031 -0.00030 -0.00062 2.08108 A60 2.09344 0.00012 0.00063 -0.00009 0.00054 2.09398 A61 1.69759 -0.00012 0.00118 0.00073 0.00184 1.69943 A62 2.26278 -0.00018 0.00002 -0.00629 -0.00628 2.25650 A63 2.32281 0.00030 -0.00125 0.00551 0.00426 2.32707 A64 2.13062 -0.00037 -0.00257 0.00137 -0.00120 2.12942 A65 2.08756 0.00043 0.00274 -0.00088 0.00187 2.08942 A66 2.06491 -0.00006 -0.00024 -0.00039 -0.00063 2.06428 A67 2.10442 0.00004 0.00022 0.00021 0.00043 2.10485 A68 2.08868 -0.00006 -0.00072 0.00028 -0.00044 2.08825 A69 2.09006 0.00002 0.00048 -0.00047 0.00001 2.09007 A70 2.10380 -0.00002 -0.00036 0.00035 -0.00001 2.10379 A71 2.08263 0.00002 0.00027 -0.00041 -0.00013 2.08250 A72 2.09676 0.00001 0.00008 0.00006 0.00014 2.09690 A73 2.08313 0.00006 0.00054 -0.00068 -0.00014 2.08299 A74 2.10078 -0.00004 -0.00011 0.00039 0.00028 2.10106 A75 2.09927 -0.00002 -0.00043 0.00029 -0.00014 2.09914 A76 2.09799 -0.00005 -0.00012 0.00029 0.00018 2.09817 A77 2.09872 0.00002 -0.00041 0.00024 -0.00018 2.09854 A78 2.08648 0.00003 0.00053 -0.00053 -0.00000 2.08647 A79 2.11213 0.00003 -0.00005 0.00021 0.00017 2.11230 A80 2.08870 0.00000 -0.00016 0.00060 0.00044 2.08914 A81 2.08235 -0.00003 0.00020 -0.00081 -0.00060 2.08174 A82 2.08981 0.00010 -0.00068 0.00075 0.00007 2.08987 A83 2.12525 -0.00008 0.00116 -0.00232 -0.00116 2.12409 A84 2.06812 -0.00002 -0.00048 0.00156 0.00108 2.06921 A85 2.10824 -0.00003 0.00019 -0.00101 -0.00082 2.10742 A86 2.08011 -0.00006 -0.00099 0.00121 0.00022 2.08033 A87 2.09483 0.00009 0.00080 -0.00021 0.00059 2.09542 A88 2.09746 0.00001 -0.00010 0.00006 -0.00004 2.09742 A89 2.08793 0.00005 0.00044 -0.00022 0.00022 2.08815 A90 2.09780 -0.00006 -0.00034 0.00015 -0.00018 2.09761 A91 2.08696 0.00003 0.00047 0.00004 0.00052 2.08747 A92 2.09822 0.00000 -0.00029 0.00005 -0.00024 2.09798 A93 2.09801 -0.00003 -0.00018 -0.00010 -0.00028 2.09773 A94 2.10015 -0.00003 -0.00017 -0.00032 -0.00049 2.09966 A95 2.09681 -0.00004 -0.00027 0.00011 -0.00016 2.09665 A96 2.08622 0.00007 0.00044 0.00021 0.00065 2.08687 A97 2.10540 0.00005 0.00009 -0.00034 -0.00025 2.10515 A98 2.08626 -0.00005 -0.00002 -0.00100 -0.00102 2.08523 A99 2.09153 -0.00000 -0.00007 0.00135 0.00128 2.09280 A100 2.11276 0.00035 -0.00130 0.00360 0.00230 2.11506 A101 2.11393 -0.00100 0.00157 -0.00077 0.00080 2.11473 A102 2.05647 0.00065 -0.00030 -0.00283 -0.00313 2.05334 A103 2.11210 -0.00032 0.00000 0.00097 0.00097 2.11307 A104 2.08602 -0.00006 -0.00070 0.00262 0.00193 2.08794 A105 2.08504 0.00038 0.00070 -0.00361 -0.00291 2.08212 A106 2.10114 -0.00007 -0.00010 0.00110 0.00100 2.10214 A107 2.08471 0.00009 0.00051 -0.00155 -0.00103 2.08368 A108 2.09732 -0.00002 -0.00042 0.00044 0.00003 2.09735 A109 2.08294 0.00014 0.00054 -0.00178 -0.00124 2.08170 A110 2.10018 -0.00007 -0.00035 0.00095 0.00059 2.10077 A111 2.10002 -0.00007 -0.00019 0.00081 0.00063 2.10065 A112 2.09985 -0.00014 -0.00032 0.00068 0.00036 2.10021 A113 2.09798 0.00001 -0.00043 0.00085 0.00042 2.09840 A114 2.08532 0.00013 0.00074 -0.00154 -0.00080 2.08453 A115 2.11356 -0.00026 0.00014 0.00174 0.00187 2.11543 A116 2.08923 -0.00009 -0.00046 0.00050 0.00004 2.08927 A117 2.08034 0.00035 0.00028 -0.00229 -0.00201 2.07833 A118 2.16890 0.00460 0.00584 -0.00854 -0.00316 2.16573 A119 2.05634 -0.00401 -0.00444 0.00458 -0.00032 2.05602 A120 2.05656 -0.00058 -0.00143 0.00130 -0.00039 2.05616 A121 2.11000 -0.00004 0.00000 -0.00051 -0.00043 2.10958 A122 2.10321 0.00046 0.00066 -0.00041 0.00019 2.10340 A123 2.06996 -0.00042 -0.00066 0.00090 0.00019 2.07015 A124 2.10433 0.00028 0.00080 -0.00060 0.00020 2.10453 A125 2.08099 -0.00012 -0.00014 0.00015 0.00001 2.08100 A126 2.09786 -0.00015 -0.00065 0.00043 -0.00023 2.09763 A127 2.07989 -0.00015 0.00000 -0.00003 -0.00008 2.07981 A128 2.10206 0.00012 -0.00029 0.00024 -0.00003 2.10203 A129 2.10122 0.00003 0.00029 -0.00025 0.00007 2.10129 A130 2.09811 -0.00015 -0.00097 0.00047 -0.00051 2.09760 A131 2.09915 0.00004 -0.00027 0.00081 0.00055 2.09970 A132 2.08592 0.00011 0.00124 -0.00129 -0.00004 2.08587 A133 2.11730 0.00066 0.00162 -0.00098 0.00073 2.11803 A134 2.08619 -0.00050 -0.00186 0.00067 -0.00123 2.08496 A135 2.07969 -0.00016 0.00024 0.00030 0.00050 2.08019 D1 1.07891 -0.00032 -0.00246 0.00041 -0.00204 1.07687 D2 -2.07491 -0.00038 -0.00229 0.00744 0.00514 -2.06977 D3 -0.61040 -0.00000 -0.00133 -0.00985 -0.01114 -0.62154 D4 2.51896 -0.00006 -0.00116 -0.00281 -0.00396 2.51500 D5 -2.67705 0.00076 0.00316 0.00539 0.00863 -2.66843 D6 0.45231 0.00071 0.00333 0.01243 0.01581 0.46812 D7 -1.09625 -0.00022 -0.00154 -0.01271 -0.01428 -1.11053 D8 2.04003 -0.00061 -0.00854 -0.03183 -0.04038 1.99965 D9 0.59466 -0.00033 -0.00365 -0.01298 -0.01666 0.57800 D10 -2.55225 -0.00072 -0.01065 -0.03210 -0.04276 -2.59501 D11 2.69785 0.00019 -0.00407 -0.02740 -0.03144 2.66641 D12 -0.44906 -0.00020 -0.01107 -0.04652 -0.05754 -0.50660 D13 0.95293 -0.00015 0.00047 0.01306 0.01353 0.96646 D14 -2.18596 -0.00005 0.00056 0.02923 0.02970 -2.15626 D15 -0.94743 0.00078 0.00189 0.01437 0.01628 -0.93115 D16 2.19686 0.00088 0.00198 0.03053 0.03245 2.22931 D17 3.09364 -0.00159 -0.00353 0.02243 0.01901 3.11265 D18 -0.04525 -0.00148 -0.00344 0.03860 0.03517 -0.01008 D19 -2.34219 -0.00072 -0.03333 -0.19132 -0.22470 -2.56689 D20 0.85750 -0.00073 -0.03387 -0.13597 -0.16993 0.68757 D21 0.09060 -0.00090 -0.02995 -0.18218 -0.21209 -0.12149 D22 -2.99290 -0.00092 -0.03048 -0.12683 -0.15732 3.13297 D23 2.04342 0.00013 -0.02838 -0.18501 -0.21332 1.83010 D24 -1.04007 0.00011 -0.02892 -0.12966 -0.15855 -1.19862 D25 0.01806 -0.00008 0.00298 0.00693 0.00990 0.02796 D26 -3.05964 -0.00030 0.00590 0.01114 0.01704 -3.04260 D27 -3.11071 -0.00000 0.00282 -0.00048 0.00235 -3.10836 D28 0.09478 -0.00022 0.00574 0.00373 0.00949 0.10426 D29 -2.47559 -0.00020 -0.02434 -0.06986 -0.09419 -2.56978 D30 0.65750 -0.00019 -0.02708 -0.07042 -0.09750 0.56000 D31 0.65131 -0.00027 -0.02413 -0.06144 -0.08557 0.56574 D32 -2.49878 -0.00027 -0.02688 -0.06200 -0.08889 -2.58766 D33 -1.09606 -0.00008 -0.00175 -0.00747 -0.00926 -1.10532 D34 0.59153 -0.00000 -0.00217 -0.00151 -0.00371 0.58782 D35 2.83068 -0.00012 -0.00428 -0.00493 -0.00924 2.82144 D36 1.98486 0.00003 -0.00462 -0.01071 -0.01534 1.96952 D37 -2.61074 0.00010 -0.00505 -0.00475 -0.00979 -2.62052 D38 -0.37159 -0.00001 -0.00715 -0.00816 -0.01532 -0.38691 D39 1.08842 -0.00012 -0.00664 0.05034 0.04370 1.13212 D40 -2.05469 -0.00003 -0.00469 0.04372 0.03904 -2.01564 D41 -1.98087 -0.00030 -0.00329 0.05456 0.05126 -1.92961 D42 1.15921 -0.00021 -0.00133 0.04794 0.04660 1.20581 D43 1.08075 -0.00029 -0.00184 -0.00432 -0.00617 1.07457 D44 -2.05400 -0.00008 -0.00090 0.02121 0.02031 -2.03369 D45 -0.60939 -0.00007 -0.00189 0.00035 -0.00154 -0.61092 D46 2.53905 0.00014 -0.00095 0.02588 0.02494 2.56399 D47 -2.85479 0.00024 -0.00032 -0.00970 -0.01006 -2.86484 D48 0.29365 0.00046 0.00062 0.01583 0.01642 0.31007 D49 -0.93779 0.00024 0.00055 -0.00659 -0.00600 -0.94379 D50 2.20095 0.00013 0.00047 -0.02366 -0.02323 2.17772 D51 0.94573 -0.00024 -0.00041 -0.01047 -0.01088 0.93485 D52 -2.19871 -0.00036 -0.00050 -0.02755 -0.02810 -2.22681 D53 -3.12822 -0.00045 0.00106 0.00069 0.00177 -3.12645 D54 0.01053 -0.00056 0.00097 -0.01638 -0.01546 -0.00493 D55 -1.95117 -0.00007 0.02995 -0.03495 -0.00501 -1.95618 D56 1.17452 0.00009 0.02544 -0.02699 -0.00156 1.17296 D57 2.05886 -0.00004 0.02869 -0.02873 -0.00003 2.05883 D58 -1.09864 0.00012 0.02418 -0.02077 0.00342 -1.09522 D59 0.04881 0.00008 0.02893 -0.04472 -0.01580 0.03301 D60 -3.10869 0.00025 0.02442 -0.03677 -0.01235 -3.12103 D61 0.00346 0.00032 0.00290 0.00856 0.01146 0.01492 D62 -3.13297 0.00068 0.00971 0.02713 0.03684 -3.09613 D63 3.13806 0.00010 0.00189 -0.01756 -0.01567 3.12238 D64 0.00162 0.00046 0.00869 0.00101 0.00971 0.01133 D65 -1.12520 0.00007 0.02892 -0.02160 0.00732 -1.11789 D66 2.02625 0.00009 0.02974 -0.02308 0.00665 2.03291 D67 2.02443 0.00032 0.03006 0.00840 0.03847 2.06290 D68 -1.10730 0.00034 0.03088 0.00692 0.03781 -1.06949 D69 -1.17788 0.00049 0.05346 0.12294 0.17640 -1.00147 D70 1.99067 0.00071 0.05625 0.12512 0.18138 2.17205 D71 1.95759 0.00005 0.04541 0.10091 0.14631 2.10391 D72 -1.15704 0.00027 0.04821 0.10308 0.15129 -1.00575 D73 -3.12210 0.00006 0.00105 0.00433 0.00537 -3.11672 D74 0.00322 0.00016 0.00049 -0.00134 -0.00086 0.00236 D75 -0.00685 -0.00017 -0.00169 0.00224 0.00055 -0.00630 D76 3.11847 -0.00006 -0.00226 -0.00343 -0.00569 3.11278 D77 3.12549 -0.00007 -0.00059 -0.00315 -0.00375 3.12174 D78 -0.02276 -0.00009 -0.00071 -0.00368 -0.00439 -0.02715 D79 0.01018 0.00015 0.00212 -0.00108 0.00104 0.01121 D80 -3.13807 0.00014 0.00201 -0.00161 0.00039 -3.13768 D81 -0.00161 0.00008 0.00018 -0.00176 -0.00158 -0.00319 D82 3.13756 0.00005 0.00033 -0.00134 -0.00101 3.13656 D83 -3.12689 -0.00003 0.00076 0.00390 0.00465 -3.12224 D84 0.01228 -0.00006 0.00091 0.00432 0.00522 0.01751 D85 0.00689 0.00002 0.00093 0.00009 0.00102 0.00791 D86 -3.13668 -0.00005 0.00039 0.00164 0.00204 -3.13465 D87 -3.13227 0.00006 0.00078 -0.00033 0.00045 -3.13183 D88 0.00734 -0.00002 0.00024 0.00122 0.00146 0.00880 D89 -0.00358 -0.00004 -0.00050 0.00106 0.00056 -0.00302 D90 3.13826 -0.00008 -0.00075 0.00182 0.00107 3.13933 D91 3.13999 0.00003 0.00004 -0.00049 -0.00046 3.13953 D92 -0.00135 -0.00001 -0.00021 0.00027 0.00005 -0.00130 D93 -0.00506 -0.00005 -0.00105 -0.00056 -0.00161 -0.00667 D94 -3.13995 -0.00003 -0.00093 -0.00003 -0.00096 -3.14091 D95 3.13628 -0.00001 -0.00081 -0.00131 -0.00212 3.13417 D96 0.00139 0.00001 -0.00069 -0.00078 -0.00147 -0.00007 D97 -3.12463 -0.00001 0.00137 -0.00245 -0.00109 -3.12571 D98 0.01168 0.00008 0.00087 -0.00213 -0.00126 0.01041 D99 0.00729 -0.00004 0.00056 -0.00100 -0.00044 0.00685 D100 -3.13959 0.00006 0.00007 -0.00068 -0.00062 -3.14021 D101 3.13021 -0.00001 -0.00116 0.00260 0.00144 3.13165 D102 -0.01031 0.00004 -0.00023 0.00353 0.00331 -0.00700 D103 -0.00177 0.00001 -0.00036 0.00115 0.00078 -0.00099 D104 3.14089 0.00006 0.00057 0.00208 0.00265 -3.13965 D105 -0.00830 0.00004 -0.00050 0.00030 -0.00021 -0.00850 D106 3.13524 0.00003 -0.00049 0.00096 0.00047 3.13572 D107 3.13860 -0.00005 -0.00000 -0.00003 -0.00003 3.13857 D108 -0.00105 -0.00006 0.00001 0.00064 0.00065 -0.00040 D109 0.00364 -0.00002 0.00023 0.00029 0.00052 0.00416 D110 -3.13805 -0.00002 0.00036 -0.00012 0.00024 -3.13781 D111 -3.13991 -0.00000 0.00022 -0.00038 -0.00016 -3.14008 D112 0.00158 -0.00001 0.00035 -0.00080 -0.00045 0.00114 D113 0.00185 -0.00001 -0.00002 -0.00015 -0.00018 0.00168 D114 -3.14138 -0.00002 0.00027 -0.00094 -0.00066 3.14114 D115 -3.13964 -0.00001 -0.00016 0.00026 0.00010 -3.13954 D116 0.00031 -0.00002 0.00014 -0.00052 -0.00038 -0.00007 D117 -0.00277 0.00002 0.00010 -0.00058 -0.00048 -0.00325 D118 3.13775 -0.00004 -0.00085 -0.00152 -0.00237 3.13538 D119 3.14046 0.00002 -0.00020 0.00020 0.00000 3.14046 D120 -0.00221 -0.00003 -0.00114 -0.00074 -0.00188 -0.00409 D121 3.12679 0.00014 -0.00465 0.00755 0.00289 3.12968 D122 -0.02200 0.00021 -0.00624 0.01075 0.00451 -0.01749 D123 0.00091 -0.00003 -0.00023 -0.00031 -0.00054 0.00037 D124 3.13530 0.00005 -0.00182 0.00290 0.00108 3.13638 D125 -3.12764 -0.00013 0.00442 -0.00725 -0.00283 -3.13047 D126 0.01054 -0.00006 0.00321 -0.00624 -0.00304 0.00750 D127 -0.00135 0.00002 0.00005 0.00043 0.00049 -0.00087 D128 3.13683 0.00009 -0.00116 0.00143 0.00027 3.13710 D129 -0.00020 0.00002 0.00020 0.00028 0.00048 0.00028 D130 3.14095 0.00001 -0.00006 0.00049 0.00043 3.14138 D131 -3.13459 -0.00006 0.00180 -0.00293 -0.00113 -3.13572 D132 0.00656 -0.00007 0.00154 -0.00272 -0.00119 0.00538 D133 -0.00009 0.00001 0.00000 -0.00036 -0.00036 -0.00045 D134 -3.14151 -0.00001 0.00038 -0.00080 -0.00042 3.14126 D135 -3.14124 0.00001 0.00027 -0.00057 -0.00031 -3.14155 D136 0.00053 -0.00001 0.00065 -0.00101 -0.00037 0.00016 D137 -0.00034 -0.00001 -0.00018 0.00048 0.00030 -0.00004 D138 -3.14120 -0.00002 0.00051 -0.00065 -0.00014 -3.14134 D139 3.14107 0.00000 -0.00056 0.00092 0.00036 3.14144 D140 0.00022 -0.00000 0.00013 -0.00021 -0.00008 0.00014 D141 0.00108 -0.00000 0.00015 -0.00052 -0.00038 0.00071 D142 -3.13711 -0.00007 0.00136 -0.00153 -0.00017 -3.13727 D143 -3.14124 0.00000 -0.00054 0.00060 0.00006 -3.14117 D144 0.00376 -0.00006 0.00067 -0.00040 0.00027 0.00403 D145 -3.13834 0.00003 0.00125 -0.00568 -0.00443 3.14041 D146 -0.00178 0.00004 0.00193 -0.00718 -0.00525 -0.00702 D147 0.00471 -0.00006 -0.00064 0.00072 0.00009 0.00480 D148 3.14128 -0.00005 0.00004 -0.00078 -0.00073 3.14054 D149 3.13289 -0.00003 -0.00155 0.00627 0.00472 3.13760 D150 -0.00677 -0.00005 -0.00073 0.00326 0.00252 -0.00424 D151 -0.01020 0.00006 0.00038 -0.00027 0.00011 -0.01009 D152 3.13334 0.00004 0.00120 -0.00328 -0.00208 3.13125 D153 0.00210 0.00002 0.00040 -0.00042 -0.00002 0.00208 D154 -3.14115 0.00001 0.00067 -0.00132 -0.00065 3.14138 D155 -3.13443 0.00001 -0.00028 0.00109 0.00081 -3.13362 D156 0.00551 0.00000 -0.00001 0.00019 0.00018 0.00569 D157 -0.00352 0.00002 0.00011 -0.00035 -0.00025 -0.00376 D158 3.13908 0.00000 -0.00014 -0.00006 -0.00020 3.13888 D159 3.13974 0.00003 -0.00017 0.00056 0.00039 3.14013 D160 -0.00085 0.00001 -0.00041 0.00085 0.00044 -0.00041 D161 -0.00196 -0.00002 -0.00036 0.00081 0.00045 -0.00152 D162 -3.14081 -0.00002 -0.00061 0.00194 0.00133 -3.13948 D163 3.13863 -0.00000 -0.00012 0.00051 0.00040 3.13903 D164 -0.00021 -0.00000 -0.00037 0.00165 0.00128 0.00107 D165 0.00894 -0.00002 0.00012 -0.00050 -0.00039 0.00855 D166 -3.13460 -0.00000 -0.00070 0.00252 0.00181 -3.13279 D167 -3.13539 -0.00002 0.00036 -0.00163 -0.00127 -3.13666 D168 0.00426 -0.00000 -0.00046 0.00139 0.00093 0.00519 D169 -3.12795 -0.00002 -0.00108 0.00409 0.00301 -3.12494 D170 0.02202 -0.00006 -0.00158 0.00649 0.00491 0.02692 D171 0.02187 -0.00002 0.00156 0.00463 0.00619 0.02806 D172 -3.11135 -0.00006 0.00107 0.00703 0.00809 -3.10326 D173 3.12219 0.00003 0.00130 -0.00433 -0.00303 3.11916 D174 -0.03102 -0.00002 -0.00161 -0.00906 -0.01068 -0.04170 D175 -0.02763 0.00004 -0.00137 -0.00484 -0.00621 -0.03384 D176 3.10235 -0.00001 -0.00428 -0.00958 -0.01386 3.08848 D177 -0.00329 -0.00000 -0.00064 -0.00120 -0.00185 -0.00514 D178 -3.13857 0.00000 -0.00005 -0.00107 -0.00112 -3.13969 D179 3.12993 0.00004 -0.00015 -0.00356 -0.00372 3.12622 D180 -0.00535 0.00005 0.00044 -0.00343 -0.00298 -0.00834 D181 -0.01020 0.00002 -0.00054 -0.00220 -0.00274 -0.01295 D182 -3.14146 0.00002 0.00026 -0.00063 -0.00037 3.14136 D183 3.12503 0.00001 -0.00114 -0.00234 -0.00348 3.12155 D184 -0.00622 0.00001 -0.00034 -0.00077 -0.00111 -0.00733 D185 0.00450 0.00000 0.00074 0.00201 0.00275 0.00724 D186 -3.12832 -0.00000 0.00118 0.00372 0.00490 -3.12342 D187 3.13575 -0.00000 -0.00006 0.00044 0.00038 3.13613 D188 0.00294 -0.00000 0.00038 0.00215 0.00253 0.00547 D189 0.01484 -0.00004 0.00024 0.00162 0.00185 0.01670 D190 -3.11519 0.00001 0.00314 0.00631 0.00945 -3.10574 D191 -3.13547 -0.00004 -0.00021 -0.00007 -0.00027 -3.13574 D192 0.01768 0.00001 0.00269 0.00463 0.00732 0.02501 D193 -3.10293 0.00014 0.00092 0.03604 0.03698 -3.06596 D194 0.03487 0.00006 0.00109 0.02789 0.02900 0.06387 D195 -0.01944 0.00004 0.00142 -0.01922 -0.01780 -0.03724 D196 3.11836 -0.00003 0.00160 -0.02737 -0.02577 3.09258 D197 3.10422 0.00017 -0.00101 -0.03328 -0.03428 3.06994 D198 -0.03452 0.00004 -0.00222 -0.03291 -0.03513 -0.06965 D199 0.01691 -0.00003 -0.00170 0.01878 0.01709 0.03400 D200 -3.12182 -0.00016 -0.00292 0.01915 0.01623 -3.10559 D201 0.00890 -0.00002 -0.00036 0.00641 0.00606 0.01496 D202 -3.13595 -0.00004 -0.00021 0.00224 0.00203 -3.13391 D203 -3.12897 0.00005 -0.00053 0.01441 0.01389 -3.11509 D204 0.00937 0.00003 -0.00038 0.01024 0.00986 0.01923 D205 0.00483 -0.00001 -0.00044 0.00743 0.00699 0.01183 D206 3.14108 0.00000 0.00019 0.00045 0.00064 -3.14146 D207 -3.13348 0.00001 -0.00059 0.01164 0.01106 -3.12242 D208 0.00277 0.00002 0.00004 0.00467 0.00471 0.00748 D209 -0.00740 0.00002 0.00016 -0.00792 -0.00776 -0.01516 D210 3.13065 0.00005 0.00053 -0.01008 -0.00956 3.12109 D211 3.13953 0.00001 -0.00047 -0.00094 -0.00142 3.13812 D212 -0.00560 0.00004 -0.00010 -0.00311 -0.00321 -0.00881 D213 -0.00368 -0.00001 0.00093 -0.00542 -0.00449 -0.00817 D214 3.13507 0.00013 0.00214 -0.00578 -0.00364 3.13143 D215 3.14143 -0.00003 0.00057 -0.00327 -0.00271 3.13872 D216 -0.00301 0.00010 0.00178 -0.00364 -0.00186 -0.00487 Item Value Threshold Converged? Maximum Force 0.004596 0.000450 NO RMS Force 0.000487 0.000300 NO Maximum Displacement 0.685920 0.001800 NO RMS Displacement 0.133311 0.001200 NO Predicted change in Energy=-5.947881D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C43H30O Framework group C1[X(C43H30O)] Deg. of freedom 216 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 -1.253800 0.062786 0.757379 2 6 0 -0.819762 -1.201178 -0.036122 3 6 0 0.537844 -1.276632 0.005317 4 6 0 1.091964 -0.093047 0.861718 5 6 0 0.706577 1.219823 0.127208 6 6 0 -0.646427 1.304085 0.055680 7 6 0 -1.387452 2.392324 -0.624256 8 6 0 -2.267385 2.116882 -1.686063 9 6 0 -2.939906 3.145998 -2.342137 10 6 0 -2.751286 4.472940 -1.949606 11 6 0 -1.876567 4.761379 -0.901139 12 6 0 -1.198595 3.732421 -0.247756 13 1 0 -0.519965 3.962668 0.567480 14 1 0 -1.719597 5.789811 -0.587710 15 1 0 -3.281054 5.273989 -2.457574 16 1 0 -3.611629 2.910554 -3.163194 17 1 0 -2.407791 1.091354 -2.011367 18 6 0 1.679972 2.184537 -0.435936 19 6 0 2.572074 2.885893 0.392656 20 6 0 3.470734 3.805157 -0.147196 21 6 0 3.502689 4.033898 -1.524040 22 6 0 2.624991 3.339644 -2.358309 23 6 0 1.720912 2.425130 -1.819419 24 1 0 1.035779 1.891259 -2.471081 25 1 0 2.641268 3.510475 -3.431302 26 1 0 4.206014 4.748033 -1.943591 27 1 0 4.148765 4.341445 0.511011 28 1 0 2.556364 2.712524 1.464158 29 6 0 -0.115312 -0.068852 1.841827 30 8 0 -0.208133 -0.145001 3.033237 31 6 0 2.507079 -0.231583 1.381489 32 6 0 2.785937 -0.381857 2.748572 33 6 0 4.102817 -0.521553 3.194770 34 6 0 5.162149 -0.513633 2.288894 35 6 0 4.896219 -0.364959 0.926370 36 6 0 3.584133 -0.226117 0.479175 37 1 0 3.394681 -0.115625 -0.583214 38 1 0 5.710971 -0.357013 0.207526 39 1 0 6.185361 -0.622159 2.638732 40 1 0 4.295013 -0.636431 4.258330 41 1 0 1.973265 -0.384301 3.463769 42 6 0 1.416824 -2.238563 -0.700167 43 6 0 1.478805 -2.226174 -2.103275 44 6 0 2.300105 -3.121281 -2.788715 45 6 0 3.071914 -4.046055 -2.083765 46 6 0 3.020244 -4.066608 -0.688327 47 6 0 2.204675 -3.168474 -0.001289 48 1 0 2.175618 -3.184623 1.084095 49 1 0 3.619000 -4.781606 -0.130889 50 1 0 3.709972 -4.745259 -2.617300 51 1 0 2.334101 -3.096084 -3.874493 52 1 0 0.873360 -1.512259 -2.654009 53 6 0 -1.758443 -2.132411 -0.697300 54 6 0 -1.473536 -3.508933 -0.794314 55 6 0 -2.350279 -4.380980 -1.434995 56 6 0 -3.539273 -3.906191 -1.991961 57 6 0 -3.848118 -2.549745 -1.886411 58 6 0 -2.974887 -1.677428 -1.239687 59 1 0 -3.250571 -0.633925 -1.139874 60 1 0 -4.777141 -2.166522 -2.299341 61 1 0 -4.222260 -4.587631 -2.491709 62 1 0 -2.104161 -5.437785 -1.492390 63 1 0 -0.562907 -3.899680 -0.356084 64 6 0 -2.625951 0.074858 1.399323 65 6 0 -3.413747 1.224583 1.547585 66 6 0 -4.631621 1.175905 2.230420 67 6 0 -5.080643 -0.016111 2.794798 68 6 0 -4.291188 -1.161651 2.682485 69 6 0 -3.079768 -1.112532 1.998299 70 1 0 -2.474046 -2.010928 1.928981 71 1 0 -4.614463 -2.096532 3.132065 72 1 0 -6.028341 -0.051352 3.325302 73 1 0 -5.224529 2.081913 2.323385 74 1 0 -3.084279 2.171525 1.143696 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0959743 0.0816385 0.0623009 Standard basis: 6-31G(d) (6D, 7F) There are 720 symmetry adapted cartesian basis functions of A symmetry. There are 720 symmetry adapted basis functions of A symmetry. 720 basis functions, 1352 primitive gaussians, 720 cartesian basis functions 148 alpha electrons 148 beta electrons nuclear repulsion energy 5102.0470756491 Hartrees. NAtoms= 74 NActive= 74 NUniq= 74 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T 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= 720 RedAO= T EigKep= 3.03D-04 NBF= 720 NBsUse= 720 1.00D-06 EigRej= -1.00D+00 NBFU= 720 Initial guess from the checkpoint file: "/scratch/webmo-5066/610412/Gau-6467.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.001437 0.000870 0.006299 Ang= -0.75 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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= 2001 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1731.81672128 A.U. after 15 cycles NFock= 15 Conv=0.59D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=T 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 0.000168611 0.000211628 0.000204391 2 6 0.000402880 -0.000116247 -0.000162132 3 6 0.000348222 -0.000517195 -0.000597551 4 6 0.000101464 -0.000452967 0.001287975 5 6 -0.000598726 0.000196780 -0.000281381 6 6 0.000549666 0.001029698 0.000715303 7 6 -0.001582238 -0.000847268 -0.000361244 8 6 0.000770608 0.001030684 0.000014837 9 6 -0.000124586 -0.000453064 -0.000727782 10 6 -0.000286210 0.000069374 0.000459468 11 6 0.000198884 0.000319702 0.000137781 12 6 -0.000201347 0.000266913 -0.000527350 13 1 0.000078683 0.000067539 -0.000012017 14 1 0.000041409 -0.000119301 -0.000156715 15 1 0.000010231 -0.000123106 -0.000084139 16 1 -0.000128688 -0.000107564 0.000049975 17 1 -0.000096300 -0.000004137 0.000222780 18 6 0.000369479 -0.000350753 0.000042936 19 6 -0.000102298 -0.000177308 -0.000058530 20 6 -0.000078447 0.000162238 0.000111864 21 6 -0.000166775 -0.000094462 0.000083666 22 6 0.000298914 -0.000043278 -0.000162574 23 6 -0.000164578 0.000413858 0.000254029 24 1 -0.000105945 -0.000024384 0.000001555 25 1 -0.000018660 -0.000167442 0.000041364 26 1 0.000093220 -0.000067644 -0.000040579 27 1 0.000142132 0.000013070 -0.000113124 28 1 0.000027728 0.000180197 0.000131735 29 6 0.000042478 0.000521564 0.000111045 30 8 0.000361550 0.000115843 -0.000377659 31 6 0.000168237 -0.000005918 -0.000342895 32 6 0.000112811 -0.000228406 -0.000242401 33 6 -0.000093557 0.000016997 -0.000089370 34 6 -0.000146865 -0.000199307 0.000051447 35 6 0.000144539 0.000114267 -0.000073975 36 6 0.000004034 0.000108654 -0.000000292 37 1 -0.000012937 -0.000138909 -0.000070679 38 1 0.000078022 -0.000107467 0.000093120 39 1 0.000126400 0.000059625 0.000021528 40 1 0.000062276 0.000118999 -0.000063605 41 1 -0.000254365 0.000256339 0.000060806 42 6 -0.000533943 0.000470162 0.000126199 43 6 -0.000299151 -0.000009386 0.000265859 44 6 -0.000050583 0.000115825 -0.000107438 45 6 0.000051797 0.000168854 -0.000009004 46 6 -0.000003617 -0.000213042 0.000124387 47 6 0.000139864 -0.000012244 -0.000359483 48 1 -0.000006584 -0.000044933 0.000047027 49 1 0.000077925 0.000122178 0.000128865 50 1 0.000058195 -0.000015122 0.000085233 51 1 -0.000009339 -0.000167449 0.000093390 52 1 -0.000049946 -0.000047554 -0.000086761 53 6 -0.000077333 -0.000428417 0.000689788 54 6 0.000037289 -0.000034391 -0.000344523 55 6 -0.000092751 -0.000039432 -0.000070370 56 6 0.000036849 -0.000026065 -0.000108100 57 6 -0.000073635 0.000039029 0.000182872 58 6 0.000318681 -0.000433697 -0.000275855 59 1 0.000129984 -0.000078891 0.000145060 60 1 -0.000196987 -0.000090305 -0.000012105 61 1 -0.000086470 0.000002543 0.000058045 62 1 -0.000053660 0.000052877 0.000174321 63 1 0.000279404 -0.000039884 -0.000046911 64 6 -0.000091173 -0.000034399 -0.000464440 65 6 0.000361073 0.000296846 0.000665794 66 6 -0.000010293 0.000029740 0.000046759 67 6 0.000094760 -0.000107577 -0.000062174 68 6 0.000031179 0.000039890 0.000114548 69 6 -0.000358296 0.000438715 0.000173660 70 1 -0.000325274 0.000160539 -0.000431482 71 1 -0.000130429 0.000126060 0.000048967 72 1 -0.000085331 0.000075273 -0.000067328 73 1 -0.000046441 -0.000037649 -0.000146726 74 1 0.000424282 -0.001205933 -0.000129682 ------------------------------------------------------------------- Cartesian Forces: Max 0.001582238 RMS 0.000300141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003379800 RMS 0.000386110 Search for a local minimum. Step number 27 out of a maximum of 442 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 24 25 26 27 DE= -3.10D-04 DEPred=-5.95D-04 R= 5.21D-01 TightC=F SS= 1.41D+00 RLast= 6.34D-01 DXNew= 4.8222D-01 1.9009D+00 Trust test= 5.21D-01 RLast= 6.34D-01 DXMaxT set to 4.82D-01 ITU= 1 -1 1 -1 1 0 0 -1 -1 0 0 1 1 1 1 1 1 1 1 1 ITU= 0 1 1 1 0 1 0 Eigenvalues --- 0.00254 0.00425 0.00694 0.00828 0.01358 Eigenvalues --- 0.01454 0.01506 0.01619 0.01785 0.01970 Eigenvalues --- 0.02076 0.02168 0.02295 0.02586 0.02615 Eigenvalues --- 0.02719 0.02754 0.02769 0.02779 0.02786 Eigenvalues --- 0.02796 0.02798 0.02801 0.02805 0.02810 Eigenvalues --- 0.02813 0.02817 0.02818 0.02820 0.02825 Eigenvalues --- 0.02830 0.02834 0.02838 0.02841 0.02842 Eigenvalues --- 0.02844 0.02846 0.02850 0.02858 0.02862 Eigenvalues --- 0.02863 0.02864 0.02864 0.02864 0.02865 Eigenvalues --- 0.02866 0.02866 0.02867 0.02867 0.02868 Eigenvalues --- 0.02870 0.02871 0.02872 0.02874 0.02876 Eigenvalues --- 0.02876 0.02877 0.02878 0.02879 0.02880 Eigenvalues --- 0.02888 0.02889 0.02893 0.02939 0.02984 Eigenvalues --- 0.03114 0.03790 0.04524 0.05079 0.06853 Eigenvalues --- 0.08570 0.10407 0.11712 0.14910 0.15604 Eigenvalues --- 0.15834 0.15886 0.15916 0.15980 0.15991 Eigenvalues --- 0.15995 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16005 0.16010 0.16010 Eigenvalues --- 0.16019 0.16035 0.16066 0.16082 0.16228 Eigenvalues --- 0.20361 0.21467 0.21806 0.21940 0.21988 Eigenvalues --- 0.21994 0.21999 0.22000 0.22001 0.22005 Eigenvalues --- 0.22005 0.22016 0.22021 0.22075 0.22890 Eigenvalues --- 0.23364 0.23443 0.23540 0.23582 0.23719 Eigenvalues --- 0.24018 0.24587 0.24828 0.24982 0.25093 Eigenvalues --- 0.25264 0.25517 0.25763 0.26509 0.26891 Eigenvalues --- 0.27240 0.28714 0.29992 0.30585 0.32142 Eigenvalues --- 0.33065 0.33167 0.33188 0.33204 0.33222 Eigenvalues --- 0.33225 0.33231 0.33236 0.33240 0.33242 Eigenvalues --- 0.33258 0.33276 0.33284 0.33293 0.33298 Eigenvalues --- 0.33300 0.33305 0.33312 0.33319 0.33330 Eigenvalues --- 0.33345 0.33363 0.33374 0.33405 0.33451 Eigenvalues --- 0.33554 0.33821 0.33978 0.34174 0.35229 Eigenvalues --- 0.38380 0.40537 0.43712 0.46427 0.49312 Eigenvalues --- 0.49888 0.50189 0.50236 0.50255 0.50274 Eigenvalues --- 0.50401 0.50440 0.50498 0.50549 0.50574 Eigenvalues --- 0.51256 0.52579 0.53852 0.54033 0.54504 Eigenvalues --- 0.54885 0.55155 0.55555 0.55719 0.55953 Eigenvalues --- 0.55967 0.56138 0.56393 0.56445 0.56455 Eigenvalues --- 0.56491 0.56499 0.56640 0.56656 0.56682 Eigenvalues --- 0.56736 0.56788 0.56826 0.56956 0.57037 Eigenvalues --- 0.57047 0.57131 0.57190 0.58471 0.60775 Eigenvalues --- 1.00764 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 RFO step: Lambda=-4.34393332D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.92912 -0.37095 0.84204 -0.39925 -0.30603 RFO-DIIS coefs: 0.30507 Iteration 1 RMS(Cart)= 0.05494346 RMS(Int)= 0.00081721 Iteration 2 RMS(Cart)= 0.00144280 RMS(Int)= 0.00002337 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00002337 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93707 0.00030 -0.00217 0.00208 -0.00007 2.93700 R2 2.92884 -0.00133 0.00102 -0.00238 -0.00135 2.92749 R3 2.98165 0.00048 -0.00022 0.00073 0.00053 2.98217 R4 2.86282 0.00011 -0.00178 0.00242 0.00064 2.86345 R5 2.57066 -0.00045 -0.00033 -0.00072 -0.00104 2.56961 R6 2.79365 0.00013 0.00023 0.00030 0.00053 2.79418 R7 2.95266 -0.00023 -0.00311 0.00194 -0.00118 2.95148 R8 2.80013 -0.00002 -0.00019 0.00043 0.00024 2.80037 R9 2.93465 0.00041 0.00082 0.00059 0.00140 2.93605 R10 2.93894 0.00027 0.00281 0.00034 0.00312 2.94206 R11 2.86086 0.00006 -0.00049 0.00100 0.00052 2.86138 R12 2.56532 0.00026 -0.00025 -0.00229 -0.00255 2.56278 R13 2.79992 0.00023 0.00027 0.00063 0.00090 2.80083 R14 2.80017 0.00109 0.00140 0.00222 0.00361 2.80378 R15 2.65746 -0.00062 -0.00156 0.00034 -0.00121 2.65624 R16 2.65456 0.00032 0.00016 -0.00035 -0.00019 2.65438 R17 2.63330 0.00071 0.00058 0.00062 0.00120 2.63451 R18 2.05037 0.00024 0.00002 0.00141 0.00143 2.05180 R19 2.63915 -0.00029 -0.00061 0.00060 -0.00001 2.63914 R20 2.05345 0.00017 -0.00035 0.00081 0.00046 2.05390 R21 2.63724 0.00026 0.00047 -0.00018 0.00029 2.63753 R22 2.05309 0.00013 -0.00025 0.00061 0.00036 2.05345 R23 2.63568 -0.00011 -0.00057 0.00100 0.00043 2.63611 R24 2.05325 0.00018 -0.00035 0.00083 0.00048 2.05372 R25 2.05117 0.00010 -0.00015 0.00065 0.00050 2.05167 R26 2.65526 -0.00009 -0.00026 0.00012 -0.00014 2.65512 R27 2.65477 -0.00013 -0.00061 0.00012 -0.00049 2.65428 R28 2.63485 -0.00000 -0.00044 0.00047 0.00004 2.63489 R29 2.05139 0.00014 -0.00005 0.00037 0.00031 2.05171 R30 2.63821 0.00017 0.00013 0.00027 0.00040 2.63861 R31 2.05326 0.00018 -0.00036 0.00081 0.00045 2.05371 R32 2.63774 -0.00003 -0.00031 0.00027 -0.00004 2.63770 R33 2.05336 0.00012 -0.00024 0.00061 0.00036 2.05372 R34 2.63486 0.00034 0.00010 0.00073 0.00083 2.63569 R35 2.05343 0.00017 -0.00032 0.00079 0.00047 2.05390 R36 2.05198 0.00009 -0.00018 0.00050 0.00031 2.05229 R37 2.26284 0.00028 -0.00043 0.00113 0.00070 2.26354 R38 2.65186 0.00002 -0.00023 0.00038 0.00016 2.65202 R39 2.65521 0.00007 -0.00056 0.00098 0.00041 2.65563 R40 2.64074 -0.00000 -0.00029 0.00058 0.00029 2.64103 R41 2.04575 0.00030 -0.00032 0.00093 0.00060 2.04636 R42 2.63402 0.00017 0.00018 0.00002 0.00020 2.63422 R43 2.05389 0.00014 -0.00028 0.00068 0.00040 2.05430 R44 2.63838 -0.00001 -0.00019 0.00047 0.00028 2.63866 R45 2.05375 0.00014 -0.00033 0.00071 0.00038 2.05413 R46 2.63265 0.00015 0.00001 0.00008 0.00009 2.63274 R47 2.05331 0.00016 -0.00030 0.00073 0.00043 2.05374 R48 2.04996 0.00011 -0.00006 0.00056 0.00050 2.05046 R49 2.65418 0.00019 0.00017 0.00055 0.00072 2.65490 R50 2.65496 0.00002 -0.00044 0.00085 0.00042 2.65538 R51 2.63587 0.00009 -0.00050 0.00055 0.00005 2.63592 R52 2.05237 0.00010 -0.00025 0.00043 0.00018 2.05255 R53 2.63740 0.00015 0.00012 0.00024 0.00036 2.63776 R54 2.05338 0.00019 -0.00034 0.00085 0.00051 2.05389 R55 2.63909 -0.00009 0.00006 -0.00016 -0.00010 2.63899 R56 2.05335 0.00010 -0.00025 0.00058 0.00033 2.05367 R57 2.63467 0.00024 -0.00029 0.00074 0.00045 2.63512 R58 2.05317 0.00019 -0.00035 0.00085 0.00050 2.05367 R59 2.05204 -0.00006 0.00004 -0.00029 -0.00024 2.05180 R60 2.66270 -0.00035 -0.00080 -0.00023 -0.00103 2.66167 R61 2.65970 0.00002 -0.00093 0.00026 -0.00068 2.65903 R62 2.63182 0.00023 -0.00020 0.00076 0.00056 2.63238 R63 2.04752 0.00019 0.00019 0.00076 0.00094 2.04846 R64 2.63841 0.00011 0.00005 0.00027 0.00032 2.63873 R65 2.05338 0.00018 -0.00034 0.00082 0.00048 2.05386 R66 2.63647 0.00000 0.00016 0.00019 0.00035 2.63682 R67 2.05327 0.00010 -0.00025 0.00058 0.00034 2.05361 R68 2.63325 0.00029 -0.00009 0.00071 0.00062 2.63388 R69 2.05316 0.00020 -0.00034 0.00088 0.00054 2.05371 R70 2.04829 -0.00012 0.00038 0.00025 0.00063 2.04892 R71 2.64863 -0.00061 -0.00049 0.00056 0.00004 2.64868 R72 2.65546 0.00070 -0.00022 0.00103 0.00078 2.65624 R73 2.64011 0.00001 -0.00028 0.00022 -0.00007 2.64004 R74 2.04263 0.00112 0.00076 0.00068 0.00145 2.04408 R75 2.63279 0.00006 0.00010 0.00022 0.00034 2.63314 R76 2.05367 0.00016 -0.00033 0.00079 0.00046 2.05412 R77 2.63758 0.00025 0.00007 -0.00001 0.00009 2.63767 R78 2.05347 0.00013 -0.00033 0.00070 0.00038 2.05385 R79 2.63077 0.00019 -0.00015 0.00079 0.00064 2.63141 R80 2.05332 0.00017 -0.00026 0.00072 0.00046 2.05378 R81 2.05174 -0.00047 -0.00026 -0.00043 -0.00070 2.05104 A1 1.88677 -0.00005 0.00135 -0.00319 -0.00185 1.88492 A2 1.65243 -0.00010 0.00308 -0.00088 0.00217 1.65460 A3 2.06662 0.00155 -0.00355 0.00149 -0.00207 2.06455 A4 1.66617 0.00021 -0.00331 0.00058 -0.00270 1.66347 A5 2.14173 -0.00181 -0.00167 -0.00122 -0.00289 2.13884 A6 1.94225 0.00040 0.00624 0.00401 0.01018 1.95243 A7 1.88416 0.00015 0.00142 0.00175 0.00319 1.88734 A8 2.16916 0.00079 -0.00155 -0.00152 -0.00309 2.16607 A9 2.22985 -0.00094 0.00016 -0.00021 -0.00008 2.22977 A10 1.90563 0.00006 -0.00071 -0.00126 -0.00198 1.90365 A11 2.23130 -0.00103 -0.00177 -0.00272 -0.00451 2.22679 A12 2.14402 0.00096 0.00273 0.00430 0.00701 2.15102 A13 1.86831 -0.00009 0.00184 -0.00065 0.00118 1.86949 A14 1.65279 0.00008 0.00206 0.00033 0.00237 1.65517 A15 2.03797 0.00048 0.00082 0.00639 0.00722 2.04519 A16 1.66320 -0.00014 -0.00281 -0.00069 -0.00350 1.65971 A17 2.06204 -0.00009 -0.00195 -0.00364 -0.00559 2.05644 A18 2.10676 -0.00032 0.00029 -0.00222 -0.00193 2.10483 A19 1.90153 -0.00015 0.00070 0.00022 0.00097 1.90250 A20 2.17387 -0.00042 -0.00035 0.00013 -0.00018 2.17370 A21 2.20724 0.00058 -0.00028 -0.00050 -0.00074 2.20650 A22 1.89338 0.00022 -0.00092 0.00145 0.00054 1.89392 A23 2.21425 -0.00201 0.00085 -0.00017 0.00068 2.21493 A24 2.17510 0.00180 0.00029 -0.00124 -0.00095 2.17415 A25 2.11243 -0.00004 0.00030 0.00045 0.00075 2.11317 A26 2.10644 -0.00012 -0.00079 -0.00168 -0.00247 2.10397 A27 2.06389 0.00017 0.00056 0.00123 0.00179 2.06568 A28 2.10927 -0.00005 -0.00007 -0.00078 -0.00085 2.10842 A29 2.08573 0.00006 0.00008 -0.00007 0.00001 2.08575 A30 2.08797 -0.00001 0.00003 0.00085 0.00089 2.08885 A31 2.09923 -0.00007 -0.00022 -0.00026 -0.00048 2.09875 A32 2.08756 0.00005 0.00018 0.00048 0.00066 2.08822 A33 2.09639 0.00002 0.00005 -0.00023 -0.00018 2.09621 A34 2.08540 0.00005 0.00017 0.00067 0.00083 2.08623 A35 2.09818 0.00002 -0.00017 -0.00020 -0.00037 2.09782 A36 2.09960 -0.00007 0.00000 -0.00047 -0.00047 2.09913 A37 2.09919 -0.00001 -0.00013 -0.00025 -0.00039 2.09880 A38 2.09775 -0.00008 -0.00019 -0.00029 -0.00048 2.09727 A39 2.08625 0.00009 0.00032 0.00054 0.00086 2.08712 A40 2.10934 -0.00009 -0.00028 -0.00062 -0.00090 2.10843 A41 2.08028 0.00002 0.00045 -0.00030 0.00014 2.08042 A42 2.09355 0.00007 -0.00017 0.00093 0.00076 2.09431 A43 2.11528 -0.00005 0.00002 0.00034 0.00036 2.11564 A44 2.10012 -0.00008 -0.00010 -0.00105 -0.00115 2.09897 A45 2.06775 0.00013 0.00007 0.00071 0.00078 2.06853 A46 2.10595 0.00001 0.00008 -0.00022 -0.00014 2.10581 A47 2.08652 -0.00009 -0.00011 -0.00029 -0.00040 2.08612 A48 2.09070 0.00008 0.00003 0.00052 0.00055 2.09125 A49 2.09974 -0.00003 -0.00008 -0.00027 -0.00035 2.09939 A50 2.08641 0.00005 0.00007 0.00052 0.00059 2.08700 A51 2.09703 -0.00002 0.00001 -0.00025 -0.00024 2.09679 A52 2.08698 0.00000 -0.00000 0.00038 0.00038 2.08736 A53 2.09820 -0.00002 0.00009 -0.00031 -0.00022 2.09799 A54 2.09800 0.00002 -0.00009 -0.00007 -0.00017 2.09783 A55 2.09779 -0.00003 -0.00010 -0.00004 -0.00015 2.09765 A56 2.09737 0.00001 0.00004 -0.00023 -0.00019 2.09718 A57 2.08802 0.00002 0.00006 0.00027 0.00033 2.08835 A58 2.10812 -0.00009 0.00004 -0.00056 -0.00052 2.10760 A59 2.08108 0.00003 0.00033 -0.00022 0.00011 2.08119 A60 2.09398 0.00005 -0.00037 0.00078 0.00041 2.09439 A61 1.69943 -0.00022 -0.00116 0.00055 -0.00057 1.69886 A62 2.25650 0.00038 0.00113 0.00054 0.00167 2.25817 A63 2.32707 -0.00015 0.00014 -0.00117 -0.00104 2.32603 A64 2.12942 -0.00046 0.00130 -0.00091 0.00038 2.12980 A65 2.08942 0.00039 -0.00150 0.00109 -0.00041 2.08901 A66 2.06428 0.00007 0.00018 -0.00009 0.00009 2.06437 A67 2.10485 -0.00002 -0.00015 0.00003 -0.00012 2.10473 A68 2.08825 -0.00001 0.00051 -0.00033 0.00018 2.08842 A69 2.09007 0.00003 -0.00036 0.00031 -0.00005 2.09003 A70 2.10379 -0.00004 0.00013 -0.00020 -0.00007 2.10372 A71 2.08250 0.00002 -0.00009 0.00010 0.00001 2.08251 A72 2.09690 0.00001 -0.00005 0.00011 0.00006 2.09696 A73 2.08299 0.00007 -0.00017 0.00045 0.00028 2.08327 A74 2.10106 -0.00006 0.00000 -0.00013 -0.00013 2.10093 A75 2.09914 -0.00001 0.00016 -0.00032 -0.00015 2.09899 A76 2.09817 -0.00006 -0.00004 -0.00023 -0.00027 2.09789 A77 2.09854 0.00004 0.00020 -0.00014 0.00006 2.09860 A78 2.08647 0.00001 -0.00016 0.00038 0.00022 2.08669 A79 2.11230 -0.00003 0.00005 0.00004 0.00009 2.11239 A80 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0.00314 3.12936 D180 -0.00834 0.00004 0.00145 0.00097 0.00241 -0.00592 D181 -0.01295 0.00003 0.00119 0.00023 0.00142 -0.01153 D182 3.14136 -0.00001 0.00017 0.00007 0.00025 -3.14158 D183 3.12155 0.00005 0.00163 0.00053 0.00216 3.12371 D184 -0.00733 0.00001 0.00061 0.00037 0.00099 -0.00634 D185 0.00724 -0.00005 -0.00128 -0.00034 -0.00162 0.00563 D186 -3.12342 -0.00007 -0.00217 -0.00030 -0.00248 -3.12590 D187 3.13613 -0.00000 -0.00026 -0.00018 -0.00045 3.13568 D188 0.00547 -0.00002 -0.00116 -0.00015 -0.00131 0.00416 D189 0.01670 -0.00003 -0.00087 -0.00012 -0.00099 0.01571 D190 -3.10574 -0.00007 -0.00393 -0.00014 -0.00407 -3.10981 D191 -3.13574 -0.00001 0.00002 -0.00016 -0.00014 -3.13588 D192 0.02501 -0.00005 -0.00304 -0.00018 -0.00322 0.02179 D193 -3.06596 -0.00017 -0.01243 -0.00027 -0.01265 -3.07860 D194 0.06387 0.00006 -0.00916 0.00290 -0.00622 0.05764 D195 -0.03724 0.00007 0.00575 0.00313 0.00887 -0.02837 D196 3.09258 0.00030 0.00902 0.00630 0.01530 3.10788 D197 3.06994 -0.00024 0.01171 -0.00019 0.01156 3.08150 D198 -0.06965 -0.00014 0.01150 0.00105 0.01259 -0.05706 D199 0.03400 -0.00005 -0.00507 -0.00314 -0.00821 0.02579 D200 -3.10559 0.00006 -0.00528 -0.00190 -0.00719 -3.11278 D201 0.01496 -0.00004 -0.00225 -0.00088 -0.00313 0.01183 D202 -3.13391 0.00003 -0.00087 -0.00028 -0.00115 -3.13507 D203 -3.11509 -0.00026 -0.00545 -0.00398 -0.00943 -3.12451 D204 0.01923 -0.00019 -0.00407 -0.00339 -0.00745 0.01177 D205 0.01183 -0.00003 -0.00214 -0.00143 -0.00358 0.00825 D206 -3.14146 0.00001 -0.00031 -0.00014 -0.00045 3.14128 D207 -3.12242 -0.00009 -0.00354 -0.00204 -0.00557 -3.12799 D208 0.00748 -0.00005 -0.00170 -0.00074 -0.00244 0.00504 D209 -0.01516 0.00006 0.00283 0.00144 0.00427 -0.01089 D210 3.12109 0.00002 0.00349 0.00159 0.00509 3.12618 D211 3.13812 0.00002 0.00100 0.00015 0.00114 3.13926 D212 -0.00881 -0.00002 0.00165 0.00030 0.00196 -0.00685 D213 -0.00817 -0.00002 0.00083 0.00088 0.00172 -0.00644 D214 3.13143 -0.00012 0.00104 -0.00036 0.00071 3.13213 D215 3.13872 0.00002 0.00018 0.00072 0.00091 3.13963 D216 -0.00487 -0.00008 0.00039 -0.00051 -0.00011 -0.00497 Item Value Threshold Converged? Maximum Force 0.003380 0.000450 NO RMS Force 0.000386 0.000300 NO Maximum Displacement 0.308007 0.001800 NO RMS Displacement 0.055216 0.001200 NO Predicted change in Energy=-2.206329D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C43H30O Framework group C1[X(C43H30O)] Deg. of freedom 216 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 -1.243183 0.050011 0.766809 2 6 0 -0.801443 -1.212725 -0.024318 3 6 0 0.556136 -1.281243 0.011525 4 6 0 1.105351 -0.086303 0.854063 5 6 0 0.701365 1.218744 0.114059 6 6 0 -0.651515 1.292177 0.054879 7 6 0 -1.407140 2.380922 -0.612227 8 6 0 -2.244187 2.116120 -1.709954 9 6 0 -2.931498 3.147192 -2.348754 10 6 0 -2.798295 4.463793 -1.902402 11 6 0 -1.965684 4.741397 -0.817167 12 6 0 -1.274066 3.710859 -0.180303 13 1 0 -0.628435 3.931377 0.664250 14 1 0 -1.852192 5.762612 -0.463135 15 1 0 -3.337767 5.266210 -2.398261 16 1 0 -3.569960 2.921760 -3.198962 17 1 0 -2.341551 1.098159 -2.074867 18 6 0 1.661444 2.188780 -0.463868 19 6 0 2.549913 2.908527 0.352640 20 6 0 3.435522 3.831883 -0.201653 21 6 0 3.456319 4.047216 -1.581087 22 6 0 2.581682 3.334961 -2.403273 23 6 0 1.690951 2.415447 -1.849730 24 1 0 1.007804 1.867111 -2.491669 25 1 0 2.589672 3.495813 -3.478152 26 1 0 4.149052 4.765213 -2.012013 27 1 0 4.111894 4.382445 0.446799 28 1 0 2.543639 2.743436 1.425715 29 6 0 -0.095656 -0.061103 1.844413 30 8 0 -0.177121 -0.122013 3.037899 31 6 0 2.525514 -0.196997 1.367500 32 6 0 2.815148 -0.317191 2.735404 33 6 0 4.137303 -0.422290 3.175932 34 6 0 5.190995 -0.409136 2.263404 35 6 0 4.914467 -0.290000 0.899936 36 6 0 3.597209 -0.185253 0.458548 37 1 0 3.399169 -0.094501 -0.604415 38 1 0 5.724992 -0.278322 0.176039 39 1 0 6.218407 -0.490246 2.608959 40 1 0 4.338018 -0.514155 4.240372 41 1 0 2.006471 -0.326560 3.455538 42 6 0 1.430656 -2.255203 -0.683181 43 6 0 1.454856 -2.294322 -2.087341 44 6 0 2.269168 -3.204250 -2.761566 45 6 0 3.071662 -4.093107 -2.044409 46 6 0 3.057249 -4.063095 -0.648311 47 6 0 2.248718 -3.149794 0.027437 48 1 0 2.247823 -3.127870 1.112980 49 1 0 3.679839 -4.750370 -0.081679 50 1 0 3.704724 -4.803627 -2.569227 51 1 0 2.274003 -3.219111 -3.848325 52 1 0 0.825897 -1.608207 -2.647172 53 6 0 -1.738065 -2.147804 -0.683610 54 6 0 -1.470912 -3.529635 -0.738636 55 6 0 -2.346736 -4.404905 -1.376820 56 6 0 -3.514854 -3.925948 -1.973402 57 6 0 -3.804148 -2.562287 -1.912304 58 6 0 -2.932086 -1.686524 -1.267952 59 1 0 -3.189103 -0.635052 -1.205251 60 1 0 -4.716600 -2.176475 -2.359135 61 1 0 -4.197260 -4.609867 -2.470938 62 1 0 -2.116819 -5.466866 -1.402093 63 1 0 -0.574311 -3.919859 -0.270784 64 6 0 -2.617750 0.053547 1.404471 65 6 0 -3.449484 1.180113 1.464495 66 6 0 -4.674849 1.132211 2.133776 67 6 0 -5.090028 -0.036264 2.769264 68 6 0 -4.261259 -1.158951 2.738262 69 6 0 -3.041597 -1.110809 2.068103 70 1 0 -2.407005 -1.991308 2.062715 71 1 0 -4.560660 -2.075310 3.240065 72 1 0 -6.043637 -0.070889 3.289525 73 1 0 -5.301535 2.020027 2.158423 74 1 0 -3.150761 2.107975 0.995595 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0959179 0.0817407 0.0621592 Standard basis: 6-31G(d) (6D, 7F) There are 720 symmetry adapted cartesian basis functions of A symmetry. There are 720 symmetry adapted basis functions of A symmetry. 720 basis functions, 1352 primitive gaussians, 720 cartesian basis functions 148 alpha electrons 148 beta electrons nuclear repulsion energy 5100.4177935414 Hartrees. NAtoms= 74 NActive= 74 NUniq= 74 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T 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= 720 RedAO= T EigKep= 3.02D-04 NBF= 720 NBsUse= 720 1.00D-06 EigRej= -1.00D+00 NBFU= 720 Initial guess from the checkpoint file: "/scratch/webmo-5066/610412/Gau-6467.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999985 0.003659 -0.001569 -0.003862 Ang= 0.64 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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= 2001 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1731.81687431 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=T 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 -0.000058781 -0.000055648 0.000598690 2 6 -0.000127783 -0.000048722 -0.000314994 3 6 0.000526133 -0.000053734 -0.000470538 4 6 0.000068089 -0.000102763 0.000837747 5 6 0.000330805 -0.000211224 0.000137774 6 6 -0.000087112 0.000664211 -0.000030758 7 6 -0.000336619 -0.000959249 0.000015705 8 6 0.000434996 0.000491963 0.000170431 9 6 -0.000014372 -0.000285376 -0.000461245 10 6 -0.000301907 -0.000050752 0.000340984 11 6 0.000199024 0.000276271 0.000120171 12 6 0.000038729 -0.000243923 -0.000289919 13 1 0.000030231 0.000004837 0.000097076 14 1 -0.000005266 -0.000042816 0.000006982 15 1 0.000030040 0.000002521 -0.000022988 16 1 -0.000003118 0.000021098 0.000017090 17 1 0.000087296 -0.000133064 -0.000138544 18 6 -0.000025608 -0.000078310 -0.000251779 19 6 0.000113158 -0.000140468 0.000054131 20 6 -0.000117980 0.000114816 0.000060363 21 6 -0.000095817 -0.000103126 0.000064112 22 6 0.000145363 -0.000013514 -0.000127954 23 6 -0.000061512 0.000124414 0.000087616 24 1 0.000029620 -0.000014937 -0.000046033 25 1 -0.000013122 0.000005682 0.000021309 26 1 0.000012338 0.000016605 0.000004644 27 1 -0.000008808 0.000001405 -0.000024248 28 1 -0.000008940 0.000019733 0.000022653 29 6 -0.000216911 0.000958740 0.000192412 30 8 0.000074721 -0.000374091 -0.000106268 31 6 0.000160952 -0.000220633 -0.000256437 32 6 -0.000016323 0.000009159 0.000053541 33 6 -0.000110351 0.000013120 -0.000057947 34 6 -0.000033585 -0.000198548 0.000027553 35 6 0.000131391 0.000156661 -0.000001298 36 6 -0.000172638 0.000110832 0.000083641 37 1 -0.000009838 0.000018153 -0.000001605 38 1 -0.000016039 -0.000004721 0.000004492 39 1 -0.000006091 0.000033098 0.000009621 40 1 0.000010230 -0.000011395 -0.000000696 41 1 -0.000039578 0.000011698 -0.000000875 42 6 -0.000231128 0.000193275 -0.000110049 43 6 -0.000053319 -0.000000232 0.000209433 44 6 -0.000095856 0.000061315 -0.000116399 45 6 0.000052072 0.000113868 0.000014534 46 6 0.000004172 -0.000173298 0.000068037 47 6 0.000057914 -0.000059271 -0.000215763 48 1 0.000017737 -0.000027141 0.000031522 49 1 -0.000026022 0.000032667 -0.000000414 50 1 0.000001186 0.000004315 -0.000012109 51 1 0.000012245 -0.000016779 -0.000018142 52 1 0.000013780 0.000011220 -0.000013029 53 6 0.000072979 0.000196063 0.000180382 54 6 -0.000052164 -0.000033084 -0.000191013 55 6 0.000021744 -0.000026143 -0.000054047 56 6 0.000008185 -0.000043498 -0.000079814 57 6 -0.000037836 0.000035582 0.000090428 58 6 0.000092962 -0.000037941 -0.000187419 59 1 -0.000026137 0.000183669 0.000172891 60 1 -0.000018053 -0.000006084 0.000012754 61 1 0.000008679 0.000011246 -0.000002260 62 1 -0.000015323 0.000012370 -0.000004184 63 1 0.000090992 -0.000018002 -0.000043199 64 6 -0.000428838 -0.000636646 -0.000563737 65 6 0.000192892 0.000192565 0.000024058 66 6 -0.000152044 0.000271956 0.000118212 67 6 0.000019926 -0.000198916 -0.000197978 68 6 0.000174923 -0.000037927 0.000224363 69 6 -0.000115726 -0.000010208 -0.000006034 70 1 0.000077811 -0.000119416 0.000179476 71 1 -0.000025906 0.000001969 -0.000026017 72 1 0.000000592 0.000019427 0.000014636 73 1 0.000008975 0.000001755 -0.000013278 74 1 -0.000186429 0.000393315 0.000089546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000959249 RMS 0.000194629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001579554 RMS 0.000172068 Search for a local minimum. Step number 28 out of a maximum of 442 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 19 23 24 25 26 27 28 DE= -1.53D-04 DEPred=-2.21D-04 R= 6.94D-01 TightC=F SS= 1.41D+00 RLast= 2.44D-01 DXNew= 8.1099D-01 7.3317D-01 Trust test= 6.94D-01 RLast= 2.44D-01 DXMaxT set to 7.33D-01 ITU= 1 1 -1 1 -1 1 0 0 -1 -1 0 0 1 1 1 1 1 1 1 1 ITU= 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00221 0.00491 0.00657 0.00842 0.01386 Eigenvalues --- 0.01454 0.01552 0.01648 0.01783 0.01929 Eigenvalues --- 0.02056 0.02160 0.02321 0.02575 0.02639 Eigenvalues --- 0.02719 0.02753 0.02770 0.02779 0.02789 Eigenvalues --- 0.02795 0.02798 0.02802 0.02805 0.02811 Eigenvalues --- 0.02813 0.02814 0.02817 0.02820 0.02822 Eigenvalues --- 0.02828 0.02834 0.02839 0.02841 0.02842 Eigenvalues --- 0.02845 0.02846 0.02851 0.02855 0.02862 Eigenvalues --- 0.02863 0.02864 0.02864 0.02864 0.02865 Eigenvalues --- 0.02866 0.02866 0.02867 0.02867 0.02868 Eigenvalues --- 0.02870 0.02871 0.02872 0.02874 0.02875 Eigenvalues --- 0.02876 0.02877 0.02878 0.02879 0.02880 Eigenvalues --- 0.02887 0.02888 0.02893 0.02954 0.03005 Eigenvalues --- 0.03159 0.04003 0.04568 0.05111 0.06738 Eigenvalues --- 0.08356 0.10694 0.11093 0.14946 0.15650 Eigenvalues --- 0.15840 0.15855 0.15939 0.15974 0.15990 Eigenvalues --- 0.15996 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16015 Eigenvalues --- 0.16027 0.16039 0.16058 0.16121 0.16216 Eigenvalues --- 0.20379 0.21388 0.21784 0.21956 0.21988 Eigenvalues --- 0.21996 0.22000 0.22000 0.22001 0.22004 Eigenvalues --- 0.22007 0.22016 0.22022 0.22039 0.22975 Eigenvalues --- 0.23412 0.23454 0.23517 0.23578 0.23792 Eigenvalues --- 0.24372 0.24596 0.24904 0.24985 0.25116 Eigenvalues --- 0.25411 0.25621 0.26075 0.26559 0.27057 Eigenvalues --- 0.27680 0.28837 0.29938 0.30747 0.32425 Eigenvalues --- 0.33099 0.33177 0.33190 0.33204 0.33223 Eigenvalues --- 0.33226 0.33231 0.33236 0.33236 0.33242 Eigenvalues --- 0.33259 0.33274 0.33283 0.33293 0.33298 Eigenvalues --- 0.33300 0.33309 0.33314 0.33319 0.33335 Eigenvalues --- 0.33346 0.33364 0.33380 0.33407 0.33449 Eigenvalues --- 0.33708 0.33884 0.34107 0.34863 0.35017 Eigenvalues --- 0.38734 0.40731 0.44419 0.45973 0.49293 Eigenvalues --- 0.49545 0.50185 0.50253 0.50270 0.50280 Eigenvalues --- 0.50404 0.50424 0.50484 0.50547 0.50656 Eigenvalues --- 0.51243 0.52160 0.53365 0.53898 0.54314 Eigenvalues --- 0.54809 0.54954 0.55556 0.55753 0.55870 Eigenvalues --- 0.55963 0.56178 0.56399 0.56433 0.56444 Eigenvalues --- 0.56491 0.56510 0.56648 0.56663 0.56697 Eigenvalues --- 0.56740 0.56817 0.56902 0.56944 0.57014 Eigenvalues --- 0.57071 0.57133 0.57200 0.57691 0.58525 Eigenvalues --- 1.00789 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 RFO step: Lambda=-1.01846797D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.94322 0.13590 -0.04495 0.03239 -0.00915 RFO-DIIS coefs: -0.40400 0.34659 Iteration 1 RMS(Cart)= 0.01860093 RMS(Int)= 0.00009646 Iteration 2 RMS(Cart)= 0.00016029 RMS(Int)= 0.00001772 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93700 -0.00056 -0.00118 0.00060 -0.00056 2.93644 R2 2.92749 0.00062 0.00063 0.00033 0.00096 2.92845 R3 2.98217 0.00025 -0.00092 0.00122 0.00031 2.98248 R4 2.86345 0.00035 -0.00151 0.00220 0.00070 2.86415 R5 2.56961 0.00010 0.00004 -0.00017 -0.00012 2.56949 R6 2.79418 -0.00020 0.00011 -0.00003 0.00008 2.79426 R7 2.95148 -0.00050 -0.00110 -0.00079 -0.00191 2.94957 R8 2.80037 -0.00026 -0.00009 -0.00016 -0.00024 2.80012 R9 2.93605 -0.00004 -0.00012 0.00075 0.00063 2.93668 R10 2.94206 0.00039 0.00051 0.00116 0.00165 2.94371 R11 2.86138 -0.00014 -0.00055 0.00046 -0.00009 2.86129 R12 2.56278 0.00017 0.00049 -0.00034 0.00015 2.56293 R13 2.80083 0.00006 -0.00001 0.00031 0.00029 2.80112 R14 2.80378 0.00063 -0.00035 0.00182 0.00147 2.80525 R15 2.65624 -0.00040 -0.00074 -0.00011 -0.00085 2.65539 R16 2.65438 0.00009 0.00025 -0.00011 0.00014 2.65452 R17 2.63451 0.00030 0.00005 0.00050 0.00055 2.63506 R18 2.05180 -0.00017 -0.00052 0.00042 -0.00010 2.05170 R19 2.63914 -0.00033 -0.00043 -0.00001 -0.00044 2.63869 R20 2.05390 -0.00000 -0.00041 0.00045 0.00005 2.05395 R21 2.63753 0.00017 0.00027 -0.00001 0.00026 2.63779 R22 2.05345 -0.00000 -0.00030 0.00036 0.00006 2.05350 R23 2.63611 -0.00021 -0.00053 0.00028 -0.00025 2.63586 R24 2.05372 -0.00000 -0.00043 0.00048 0.00005 2.05377 R25 2.05167 -0.00001 -0.00021 0.00025 0.00004 2.05171 R26 2.65512 -0.00007 -0.00023 0.00009 -0.00013 2.65498 R27 2.65428 -0.00005 -0.00027 0.00007 -0.00019 2.65409 R28 2.63489 -0.00013 -0.00028 0.00012 -0.00017 2.63472 R29 2.05171 0.00001 -0.00006 0.00010 0.00003 2.05174 R30 2.63861 0.00004 0.00001 0.00005 0.00006 2.63868 R31 2.05371 0.00001 -0.00041 0.00047 0.00006 2.05377 R32 2.63770 -0.00013 -0.00015 -0.00004 -0.00020 2.63750 R33 2.05372 -0.00000 -0.00030 0.00035 0.00005 2.05377 R34 2.63569 0.00006 -0.00015 0.00033 0.00018 2.63587 R35 2.05390 0.00000 -0.00040 0.00046 0.00006 2.05396 R36 2.05229 -0.00004 -0.00022 0.00016 -0.00006 2.05223 R37 2.26354 -0.00030 -0.00052 0.00050 -0.00002 2.26352 R38 2.65202 -0.00008 -0.00027 0.00019 -0.00009 2.65193 R39 2.65563 -0.00014 -0.00042 0.00031 -0.00011 2.65552 R40 2.64103 -0.00009 -0.00024 0.00015 -0.00009 2.64093 R41 2.04636 0.00003 -0.00041 0.00051 0.00010 2.04646 R42 2.63422 0.00005 0.00006 0.00000 0.00006 2.63428 R43 2.05430 -0.00001 -0.00035 0.00039 0.00004 2.05434 R44 2.63866 -0.00013 -0.00015 0.00003 -0.00012 2.63854 R45 2.05413 0.00000 -0.00036 0.00042 0.00005 2.05418 R46 2.63274 0.00006 -0.00002 0.00008 0.00006 2.63280 R47 2.05374 -0.00000 -0.00037 0.00042 0.00005 2.05379 R48 2.05046 -0.00001 -0.00026 0.00026 -0.00000 2.05046 R49 2.65490 0.00000 -0.00015 0.00035 0.00019 2.65509 R50 2.65538 -0.00011 -0.00042 0.00035 -0.00007 2.65531 R51 2.63592 -0.00013 -0.00027 0.00005 -0.00022 2.63569 R52 2.05255 -0.00001 -0.00028 0.00023 -0.00004 2.05251 R53 2.63776 0.00003 -0.00003 0.00012 0.00009 2.63785 R54 2.05389 0.00001 -0.00042 0.00049 0.00007 2.05396 R55 2.63899 -0.00012 0.00016 -0.00034 -0.00017 2.63882 R56 2.05367 -0.00001 -0.00030 0.00033 0.00003 2.05370 R57 2.63512 0.00004 -0.00036 0.00044 0.00008 2.63520 R58 2.05367 0.00001 -0.00043 0.00051 0.00007 2.05375 R59 2.05180 -0.00003 0.00008 -0.00019 -0.00011 2.05169 R60 2.66167 -0.00028 -0.00022 -0.00030 -0.00052 2.66115 R61 2.65903 -0.00008 -0.00041 0.00009 -0.00032 2.65871 R62 2.63238 -0.00004 -0.00028 0.00030 0.00002 2.63240 R63 2.04846 0.00005 -0.00016 0.00036 0.00020 2.04866 R64 2.63873 -0.00001 -0.00000 0.00002 0.00002 2.63875 R65 2.05386 0.00000 -0.00042 0.00047 0.00006 2.05392 R66 2.63682 -0.00010 0.00003 -0.00009 -0.00006 2.63676 R67 2.05361 -0.00001 -0.00031 0.00034 0.00004 2.05364 R68 2.63388 0.00004 -0.00020 0.00034 0.00013 2.63401 R69 2.05371 0.00001 -0.00043 0.00051 0.00009 2.05379 R70 2.04892 -0.00022 0.00002 -0.00019 -0.00017 2.04875 R71 2.64868 -0.00017 -0.00022 0.00001 -0.00022 2.64845 R72 2.65624 -0.00001 -0.00052 0.00065 0.00011 2.65636 R73 2.64004 0.00017 -0.00032 0.00037 0.00004 2.64009 R74 2.04408 -0.00042 0.00023 -0.00053 -0.00029 2.04378 R75 2.63314 -0.00022 0.00012 -0.00029 -0.00015 2.63299 R76 2.05412 0.00001 -0.00041 0.00047 0.00006 2.05419 R77 2.63767 0.00002 -0.00008 0.00003 -0.00003 2.63764 R78 2.05385 0.00000 -0.00035 0.00041 0.00005 2.05390 R79 2.63141 -0.00021 -0.00002 -0.00003 -0.00005 2.63136 R80 2.05378 -0.00000 -0.00033 0.00039 0.00006 2.05384 R81 2.05104 0.00015 -0.00026 0.00023 -0.00004 2.05100 A1 1.88492 -0.00008 0.00062 -0.00036 0.00025 1.88517 A2 1.65460 -0.00007 0.00132 -0.00128 0.00001 1.65461 A3 2.06455 -0.00042 0.00001 -0.00251 -0.00250 2.06206 A4 1.66347 -0.00007 -0.00055 -0.00078 -0.00129 1.66218 A5 2.13884 0.00062 -0.00291 0.00461 0.00172 2.14056 A6 1.95243 -0.00008 0.00286 -0.00093 0.00187 1.95430 A7 1.88734 0.00005 -0.00006 0.00125 0.00118 1.88853 A8 2.16607 -0.00000 0.00005 -0.00078 -0.00075 2.16532 A9 2.22977 -0.00005 0.00005 -0.00048 -0.00045 2.22933 A10 1.90365 0.00017 0.00000 -0.00030 -0.00031 1.90334 A11 2.22679 -0.00032 0.00016 -0.00160 -0.00142 2.22537 A12 2.15102 0.00015 -0.00018 0.00212 0.00196 2.15298 A13 1.86949 -0.00001 0.00094 -0.00064 0.00030 1.86979 A14 1.65517 -0.00016 -0.00023 0.00064 0.00039 1.65555 A15 2.04519 0.00016 0.00000 0.00193 0.00194 2.04713 A16 1.65971 0.00013 -0.00024 -0.00046 -0.00069 1.65902 A17 2.05644 -0.00009 -0.00096 -0.00038 -0.00134 2.05510 A18 2.10483 -0.00005 0.00063 -0.00137 -0.00072 2.10412 A19 1.90250 0.00002 0.00034 0.00000 0.00036 1.90286 A20 2.17370 0.00018 -0.00147 0.00132 -0.00012 2.17358 A21 2.20650 -0.00020 0.00104 -0.00124 -0.00017 2.20633 A22 1.89392 0.00000 -0.00096 0.00089 -0.00005 1.89387 A23 2.21493 0.00092 -0.00068 0.00220 0.00153 2.21646 A24 2.17415 -0.00093 0.00162 -0.00305 -0.00142 2.17273 A25 2.11317 0.00009 0.00050 0.00007 0.00057 2.11374 A26 2.10397 -0.00010 -0.00030 -0.00053 -0.00082 2.10315 A27 2.06568 0.00000 -0.00018 0.00045 0.00026 2.06594 A28 2.10842 0.00003 0.00019 -0.00021 -0.00001 2.10841 A29 2.08575 0.00004 0.00012 0.00004 0.00016 2.08591 A30 2.08885 -0.00008 -0.00031 0.00017 -0.00014 2.08871 A31 2.09875 -0.00002 0.00005 -0.00020 -0.00015 2.09860 A32 2.08822 -0.00001 -0.00008 0.00017 0.00009 2.08830 A33 2.09621 0.00004 0.00003 0.00003 0.00006 2.09627 A34 2.08623 -0.00003 -0.00018 0.00026 0.00008 2.08631 A35 2.09782 0.00005 -0.00000 0.00005 0.00005 2.09787 A36 2.09913 -0.00002 0.00018 -0.00031 -0.00013 2.09900 A37 2.09880 0.00002 0.00001 -0.00002 -0.00001 2.09879 A38 2.09727 -0.00004 0.00005 -0.00028 -0.00023 2.09704 A39 2.08712 0.00002 -0.00006 0.00030 0.00024 2.08736 A40 2.10843 -0.00001 0.00011 -0.00028 -0.00017 2.10826 A41 2.08042 -0.00009 0.00016 -0.00026 -0.00010 2.08032 A42 2.09431 0.00009 -0.00027 0.00055 0.00028 2.09458 A43 2.11564 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0.00000 1.69886 A62 2.25817 0.00007 0.00008 0.00044 0.00051 2.25868 A63 2.32603 -0.00003 0.00038 -0.00079 -0.00041 2.32562 A64 2.12980 -0.00019 0.00069 -0.00109 -0.00040 2.12940 A65 2.08901 0.00012 -0.00083 0.00116 0.00034 2.08935 A66 2.06437 0.00007 0.00012 -0.00007 0.00006 2.06443 A67 2.10473 -0.00003 -0.00009 0.00007 -0.00002 2.10471 A68 2.08842 -0.00001 0.00022 -0.00019 0.00003 2.08845 A69 2.09003 0.00004 -0.00013 0.00012 -0.00001 2.09002 A70 2.10372 -0.00001 0.00014 -0.00015 -0.00001 2.10370 A71 2.08251 0.00002 -0.00011 0.00016 0.00004 2.08255 A72 2.09696 -0.00001 -0.00002 -0.00001 -0.00003 2.09693 A73 2.08327 0.00001 -0.00020 0.00023 0.00003 2.08330 A74 2.10093 -0.00003 0.00007 -0.00018 -0.00011 2.10083 A75 2.09899 0.00002 0.00013 -0.00005 0.00008 2.09906 A76 2.09789 -0.00002 0.00003 -0.00008 -0.00005 2.09785 A77 2.09860 0.00003 0.00009 -0.00002 0.00007 2.09867 A78 2.08669 -0.00000 -0.00013 0.00011 -0.00002 2.08667 A79 2.11239 -0.00003 -0.00000 0.00000 -0.00001 2.11238 A80 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0.00348 0.00208 0.00556 1.98947 D37 -2.60891 0.00010 0.00328 0.00172 0.00499 -2.60392 D38 -0.37233 0.00000 0.00391 0.00148 0.00538 -0.36696 D39 1.10166 -0.00009 -0.00427 -0.00508 -0.00936 1.09230 D40 -2.04248 -0.00009 -0.00461 -0.00404 -0.00865 -2.05113 D41 -1.96979 -0.00023 -0.00472 -0.00959 -0.01431 -1.98410 D42 1.16926 -0.00023 -0.00507 -0.00855 -0.01361 1.15565 D43 1.07644 -0.00012 0.00151 0.00057 0.00208 1.07852 D44 -2.03338 -0.00009 0.00163 -0.00206 -0.00044 -2.03382 D45 -0.61059 0.00001 0.00173 0.00012 0.00185 -0.60873 D46 2.56278 0.00005 0.00185 -0.00250 -0.00066 2.56211 D47 -2.85638 0.00002 0.00158 0.00238 0.00398 -2.85240 D48 0.31698 0.00006 0.00170 -0.00024 0.00146 0.31844 D49 -0.94241 0.00005 -0.00041 0.00064 0.00022 -0.94218 D50 2.18297 0.00004 0.00816 0.00096 0.00914 2.19211 D51 0.93731 0.00004 0.00047 0.00002 0.00049 0.93780 D52 -2.22050 0.00003 0.00904 0.00034 0.00941 -2.21109 D53 -3.13512 -0.00000 -0.00057 -0.00160 -0.00218 -3.13730 D54 -0.00975 -0.00001 0.00799 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-0.02077 -0.00296 -0.02373 -1.08635 D73 -3.11980 0.00002 -0.00032 -0.00031 -0.00063 -3.12043 D74 0.00233 -0.00001 -0.00015 0.00009 -0.00006 0.00227 D75 -0.00674 -0.00006 0.00078 -0.00093 -0.00015 -0.00689 D76 3.11538 -0.00009 0.00096 -0.00053 0.00042 3.11580 D77 3.12379 -0.00001 0.00021 0.00015 0.00036 3.12415 D78 -0.02485 -0.00001 0.00011 0.00029 0.00040 -0.02445 D79 0.01058 0.00006 -0.00091 0.00076 -0.00014 0.01044 D80 -3.13806 0.00006 -0.00101 0.00089 -0.00011 -3.13817 D81 -0.00188 0.00001 -0.00006 0.00036 0.00029 -0.00158 D82 3.13635 0.00001 -0.00044 0.00050 0.00006 3.13640 D83 -3.12397 0.00004 -0.00024 -0.00004 -0.00028 -3.12425 D84 0.01426 0.00004 -0.00062 0.00010 -0.00052 0.01374 D85 0.00680 0.00003 -0.00055 0.00040 -0.00014 0.00666 D86 -3.13697 -0.00001 -0.00044 -0.00026 -0.00070 -3.13767 D87 -3.13141 0.00003 -0.00017 0.00026 0.00010 -3.13131 D88 0.00800 -0.00000 -0.00006 -0.00040 -0.00046 0.00754 D89 -0.00299 -0.00003 0.00042 -0.00057 -0.00015 -0.00313 D90 3.13846 -0.00005 0.00028 -0.00084 -0.00056 3.13790 D91 3.14079 0.00001 0.00031 0.00009 0.00041 3.14120 D92 -0.00095 -0.00001 0.00017 -0.00018 -0.00000 -0.00095 D93 -0.00582 -0.00002 0.00031 -0.00002 0.00029 -0.00553 D94 -3.14031 -0.00002 0.00041 -0.00015 0.00026 -3.14005 D95 3.13591 0.00000 0.00045 0.00025 0.00070 3.13662 D96 0.00142 -0.00000 0.00055 0.00012 0.00067 0.00209 D97 -3.12594 0.00000 -0.00010 0.00004 -0.00006 -3.12600 D98 0.01384 -0.00000 0.00060 -0.00046 0.00013 0.01398 D99 0.00579 0.00002 -0.00047 0.00095 0.00048 0.00627 D100 -3.13761 0.00002 0.00022 0.00045 0.00067 -3.13694 D101 3.13120 -0.00000 0.00001 0.00005 0.00006 3.13126 D102 -0.00743 0.00002 -0.00041 0.00013 -0.00028 -0.00771 D103 -0.00062 -0.00002 0.00038 -0.00086 -0.00048 -0.00110 D104 -3.13926 -0.00000 -0.00004 -0.00077 -0.00081 -3.14007 D105 -0.00719 -0.00001 0.00038 -0.00052 -0.00014 -0.00732 D106 3.13650 -0.00002 0.00033 -0.00072 -0.00039 3.13611 D107 3.13622 -0.00001 -0.00031 -0.00002 -0.00033 3.13589 D108 -0.00328 -0.00001 -0.00036 -0.00022 -0.00058 -0.00386 D109 0.00330 0.00000 -0.00019 -0.00002 -0.00021 0.00308 D110 -3.13861 0.00001 -0.00023 0.00024 0.00001 -3.13861 D111 -3.14040 0.00001 -0.00014 0.00018 0.00004 -3.14036 D112 0.00088 0.00001 -0.00018 0.00044 0.00026 0.00114 D113 0.00185 0.00000 0.00010 0.00012 0.00022 0.00207 D114 3.14094 0.00001 -0.00014 0.00048 0.00034 3.14128 D115 -3.13942 -0.00001 0.00014 -0.00015 -0.00001 -3.13943 D116 -0.00033 0.00000 -0.00010 0.00021 0.00012 -0.00021 D117 -0.00318 0.00001 -0.00020 0.00033 0.00013 -0.00305 D118 3.13543 -0.00001 0.00022 0.00025 0.00047 3.13590 D119 3.14090 0.00000 0.00004 -0.00003 0.00001 3.14091 D120 -0.00367 -0.00002 0.00046 -0.00011 0.00035 -0.00332 D121 3.13750 -0.00002 0.00089 0.00007 0.00096 3.13847 D122 -0.00619 -0.00003 0.00129 0.00027 0.00157 -0.00461 D123 -0.00014 0.00004 0.00181 -0.00092 0.00089 0.00075 D124 3.13936 0.00003 0.00222 -0.00072 0.00150 3.14085 D125 -3.13773 0.00004 -0.00053 -0.00019 -0.00071 -3.13844 D126 0.00260 0.00003 -0.00024 0.00002 -0.00021 0.00239 D127 0.00001 -0.00003 -0.00141 0.00077 -0.00064 -0.00063 D128 3.14033 -0.00003 -0.00112 0.00098 -0.00014 3.14019 D129 0.00028 -0.00003 -0.00097 0.00044 -0.00053 -0.00025 D130 3.14124 -0.00002 -0.00061 0.00025 -0.00036 3.14089 D131 -3.13922 -0.00002 -0.00138 0.00024 -0.00113 -3.14035 D132 0.00175 -0.00001 -0.00101 0.00005 -0.00096 0.00079 D133 -0.00029 -0.00000 -0.00032 0.00021 -0.00011 -0.00040 D134 3.14074 0.00002 0.00013 0.00005 0.00019 3.14092 D135 -3.14125 -0.00002 -0.00069 0.00041 -0.00028 -3.14153 D136 -0.00022 0.00001 -0.00023 0.00025 0.00001 -0.00021 D137 0.00016 0.00002 0.00073 -0.00037 0.00037 0.00052 D138 -3.14147 0.00002 0.00059 -0.00016 0.00043 -3.14104 D139 -3.14086 -0.00001 0.00027 -0.00021 0.00007 -3.14080 D140 0.00070 -0.00000 0.00013 -0.00000 0.00013 0.00083 D141 -0.00002 -0.00000 0.00015 -0.00013 0.00002 -0.00001 D142 -3.14035 0.00001 -0.00014 -0.00034 -0.00048 -3.14083 D143 -3.14158 -0.00000 0.00029 -0.00034 -0.00005 3.14156 D144 0.00127 0.00000 0.00000 -0.00055 -0.00054 0.00073 D145 -3.14004 0.00001 -0.00005 0.00087 0.00082 -3.13922 D146 -0.00357 0.00001 -0.00040 0.00158 0.00118 -0.00240 D147 0.00402 0.00001 0.00028 -0.00015 0.00014 0.00416 D148 3.14049 0.00001 -0.00006 0.00056 0.00050 3.14098 D149 3.13464 -0.00001 0.00024 -0.00118 -0.00094 3.13370 D150 -0.00552 -0.00001 -0.00009 0.00002 -0.00007 -0.00559 D151 -0.00947 -0.00001 -0.00010 -0.00015 -0.00025 -0.00971 D152 3.13356 -0.00000 -0.00043 0.00105 0.00062 3.13418 D153 0.00232 -0.00001 -0.00025 0.00023 -0.00002 0.00231 D154 3.14159 0.00001 -0.00038 0.00061 0.00023 -3.14137 D155 -3.13410 -0.00001 0.00010 -0.00049 -0.00038 -3.13448 D156 0.00517 0.00001 -0.00003 -0.00010 -0.00013 0.00504 D157 -0.00332 -0.00000 0.00002 -0.00001 0.00001 -0.00331 D158 3.13937 0.00000 0.00016 -0.00001 0.00015 3.13953 D159 3.14062 -0.00001 0.00016 -0.00040 -0.00025 3.14037 D160 0.00012 -0.00001 0.00030 -0.00040 -0.00010 0.00002 D161 -0.00212 0.00000 0.00016 -0.00028 -0.00012 -0.00223 D162 -3.14002 -0.00001 0.00030 -0.00066 -0.00037 -3.14039 D163 3.13838 -0.00000 0.00002 -0.00028 -0.00026 3.13812 D164 0.00048 -0.00002 0.00016 -0.00067 -0.00051 -0.00003 D165 0.00861 0.00000 -0.00012 0.00036 0.00024 0.00885 D166 -3.13442 -0.00000 0.00021 -0.00084 -0.00063 -3.13505 D167 -3.13665 0.00002 -0.00026 0.00074 0.00049 -3.13616 D168 0.00351 0.00001 0.00008 -0.00046 -0.00039 0.00312 D169 -3.12595 -0.00003 0.00021 -0.00089 -0.00069 -3.12663 D170 0.02413 -0.00005 -0.00011 -0.00099 -0.00111 0.02302 D171 0.02425 0.00003 -0.00105 0.00046 -0.00058 0.02366 D172 -3.10886 0.00001 -0.00137 0.00036 -0.00100 -3.10987 D173 3.11997 0.00003 -0.00022 0.00082 0.00060 3.12057 D174 -0.03778 -0.00003 0.00043 0.00066 0.00109 -0.03669 D175 -0.03021 -0.00002 0.00103 -0.00053 0.00050 -0.02971 D176 3.09522 -0.00008 0.00169 -0.00069 0.00099 3.09622 D177 -0.00376 -0.00001 0.00035 -0.00009 0.00026 -0.00349 D178 -3.13904 -0.00000 0.00003 0.00021 0.00024 -3.13880 D179 3.12936 0.00001 0.00067 0.00000 0.00068 3.13004 D180 -0.00592 0.00002 0.00035 0.00030 0.00065 -0.00527 D181 -0.01153 -0.00001 0.00039 -0.00023 0.00017 -0.01136 D182 -3.14158 0.00001 0.00004 0.00016 0.00020 -3.14139 D183 3.12371 -0.00002 0.00071 -0.00052 0.00019 3.12390 D184 -0.00634 0.00000 0.00036 -0.00014 0.00022 -0.00612 D185 0.00563 0.00001 -0.00041 0.00016 -0.00025 0.00538 D186 -3.12590 0.00003 -0.00048 0.00009 -0.00039 -3.12629 D187 3.13568 -0.00001 -0.00005 -0.00023 -0.00028 3.13540 D188 0.00416 0.00001 -0.00013 -0.00029 -0.00042 0.00374 D189 0.01571 0.00000 -0.00032 0.00022 -0.00010 0.01561 D190 -3.10981 0.00006 -0.00097 0.00039 -0.00058 -3.11039 D191 -3.13588 -0.00001 -0.00025 0.00029 0.00004 -3.13584 D192 0.02179 0.00005 -0.00090 0.00045 -0.00045 0.02134 D193 -3.07860 0.00010 -0.00217 -0.00064 -0.00282 -3.08142 D194 0.05764 0.00004 -0.00169 0.00002 -0.00168 0.05596 D195 -0.02837 -0.00000 0.00065 0.00125 0.00190 -0.02647 D196 3.10788 -0.00007 0.00113 0.00191 0.00304 3.11092 D197 3.08150 0.00007 0.00197 0.00101 0.00295 3.08446 D198 -0.05706 -0.00001 0.00219 0.00054 0.00271 -0.05435 D199 0.02579 0.00001 -0.00037 -0.00125 -0.00162 0.02417 D200 -3.11278 -0.00007 -0.00015 -0.00172 -0.00186 -3.11464 D201 0.01183 -0.00000 -0.00041 -0.00036 -0.00077 0.01106 D202 -3.13507 -0.00002 -0.00021 -0.00022 -0.00043 -3.13550 D203 -3.12451 0.00006 -0.00087 -0.00101 -0.00189 -3.12640 D204 0.01177 0.00004 -0.00067 -0.00087 -0.00155 0.01022 D205 0.00825 0.00000 -0.00014 -0.00054 -0.00068 0.00757 D206 3.14128 -0.00000 -0.00010 -0.00004 -0.00013 3.14114 D207 -3.12799 0.00003 -0.00034 -0.00068 -0.00102 -3.12901 D208 0.00504 0.00002 -0.00030 -0.00018 -0.00048 0.00456 D209 -0.01089 0.00000 0.00042 0.00053 0.00096 -0.00993 D210 3.12618 0.00001 0.00040 0.00087 0.00127 3.12746 D211 3.13926 0.00001 0.00038 0.00003 0.00041 3.13968 D212 -0.00685 0.00002 0.00036 0.00037 0.00073 -0.00612 D213 -0.00644 -0.00001 -0.00016 0.00037 0.00021 -0.00624 D214 3.13213 0.00007 -0.00038 0.00084 0.00045 3.13258 D215 3.13963 -0.00002 -0.00014 0.00004 -0.00010 3.13953 D216 -0.00497 0.00005 -0.00037 0.00050 0.00014 -0.00484 Item Value Threshold Converged? Maximum Force 0.001580 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.108040 0.001800 NO RMS Displacement 0.018611 0.001200 NO Predicted change in Energy=-1.446948D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C43H30O Framework group C1[X(C43H30O)] Deg. of freedom 216 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 -1.242385 0.052593 0.764358 2 6 0 -0.801726 -1.210215 -0.026672 3 6 0 0.555624 -1.281837 0.009344 4 6 0 1.106772 -0.087576 0.849708 5 6 0 0.703930 1.217814 0.108987 6 6 0 -0.648965 1.294902 0.053027 7 6 0 -1.401854 2.390340 -0.607912 8 6 0 -2.219723 2.139466 -1.722656 9 6 0 -2.904396 3.177273 -2.353978 10 6 0 -2.786887 4.486401 -1.882674 11 6 0 -1.972842 4.750293 -0.779898 12 6 0 -1.284359 3.713279 -0.150485 13 1 0 -0.653373 3.922757 0.707862 14 1 0 -1.871429 5.766022 -0.406850 15 1 0 -3.323637 5.294096 -2.372953 16 1 0 -3.528149 2.962727 -3.217843 17 1 0 -2.304868 1.127501 -2.106650 18 6 0 1.665140 2.186328 -0.470012 19 6 0 2.551679 2.909060 0.345838 20 6 0 3.438194 3.830693 -0.209651 21 6 0 3.462004 4.041247 -1.589806 22 6 0 2.589642 3.325727 -2.411398 23 6 0 1.697918 2.407830 -1.856530 24 1 0 1.016876 1.856676 -2.498238 25 1 0 2.600159 3.482578 -3.486878 26 1 0 4.155516 4.757968 -2.021666 27 1 0 4.112847 4.383932 0.438367 28 1 0 2.543214 2.747409 1.419438 29 6 0 -0.094159 -0.058837 1.841425 30 8 0 -0.173873 -0.110082 3.035472 31 6 0 2.526872 -0.197075 1.363436 32 6 0 2.816217 -0.307830 2.732149 33 6 0 4.138187 -0.410957 3.173543 34 6 0 5.191966 -0.405812 2.260985 35 6 0 4.915681 -0.296866 0.896679 36 6 0 3.598532 -0.193794 0.454466 37 1 0 3.400617 -0.110549 -0.609133 38 1 0 5.726225 -0.291913 0.172687 39 1 0 6.219254 -0.485550 2.607314 40 1 0 4.338779 -0.495127 4.238664 41 1 0 2.007388 -0.311964 3.452243 42 6 0 1.425861 -2.262863 -0.680505 43 6 0 1.440328 -2.318283 -2.084351 44 6 0 2.249844 -3.235870 -2.753709 45 6 0 3.057454 -4.116504 -2.032070 46 6 0 3.052785 -4.070347 -0.636438 47 6 0 2.249070 -3.149177 0.034450 48 1 0 2.255607 -3.115430 1.119614 49 1 0 3.679112 -4.751295 -0.066219 50 1 0 3.686958 -4.832967 -2.553108 51 1 0 2.247204 -3.263080 -3.840274 52 1 0 0.807738 -1.638453 -2.647705 53 6 0 -1.740081 -2.145260 -0.683641 54 6 0 -1.481980 -3.529070 -0.722868 55 6 0 -2.359599 -4.404680 -1.358131 56 6 0 -3.520171 -3.923521 -1.967553 57 6 0 -3.800221 -2.557338 -1.922576 58 6 0 -2.926347 -1.681208 -1.281032 59 1 0 -3.175600 -0.627275 -1.231205 60 1 0 -4.706773 -2.169904 -2.380000 61 1 0 -4.204092 -4.607732 -2.462644 62 1 0 -2.137250 -5.468501 -1.371172 63 1 0 -0.590761 -3.920013 -0.245187 64 6 0 -2.618200 0.053997 1.400209 65 6 0 -3.460017 1.173582 1.445778 66 6 0 -4.687159 1.122039 2.111572 67 6 0 -5.094734 -0.043433 2.757245 68 6 0 -4.256876 -1.159623 2.739288 69 6 0 -3.035354 -1.107666 2.072867 70 1 0 -2.393999 -1.983231 2.077390 71 1 0 -4.550880 -2.073849 3.248191 72 1 0 -6.049691 -0.080899 3.274889 73 1 0 -5.321445 2.004721 2.125137 74 1 0 -3.168550 2.098682 0.967308 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0957971 0.0818345 0.0620802 Standard basis: 6-31G(d) (6D, 7F) There are 720 symmetry adapted cartesian basis functions of A symmetry. There are 720 symmetry adapted basis functions of A symmetry. 720 basis functions, 1352 primitive gaussians, 720 cartesian basis functions 148 alpha electrons 148 beta electrons nuclear repulsion energy 5099.5038431768 Hartrees. NAtoms= 74 NActive= 74 NUniq= 74 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T 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= 720 RedAO= T EigKep= 3.02D-04 NBF= 720 NBsUse= 720 1.00D-06 EigRej= -1.00D+00 NBFU= 720 Initial guess from the checkpoint file: "/scratch/webmo-5066/610412/Gau-6467.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000329 0.000082 0.000717 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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= 2001 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1731.81685737 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=T 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 -0.000048722 -0.000110754 0.000628346 2 6 -0.000234803 -0.000020675 -0.000219864 3 6 0.000423900 0.000070510 -0.000242193 4 6 -0.000058468 -0.000044746 0.000674785 5 6 0.000121092 -0.000027939 0.000033906 6 6 0.000054775 0.000594085 0.000073582 7 6 -0.000105181 -0.000692539 0.000009593 8 6 0.000202208 0.000350398 0.000123317 9 6 -0.000014988 -0.000188410 -0.000288704 10 6 -0.000207497 -0.000058725 0.000218388 11 6 0.000132556 0.000162479 0.000049550 12 6 0.000118551 -0.000262226 -0.000119800 13 1 0.000060046 0.000000242 0.000103350 14 1 -0.000007880 -0.000022656 0.000020973 15 1 0.000028747 0.000026950 -0.000013776 16 1 0.000012775 0.000035615 0.000020624 17 1 0.000009224 -0.000030622 0.000043170 18 6 -0.000075894 -0.000018464 -0.000235507 19 6 0.000110476 -0.000055014 0.000057604 20 6 -0.000070549 0.000079134 0.000030865 21 6 -0.000049190 -0.000087569 0.000045956 22 6 0.000089333 -0.000016516 -0.000091906 23 6 -0.000068086 0.000054851 0.000052539 24 1 -0.000004591 -0.000007259 -0.000046318 25 1 -0.000015416 0.000026655 0.000012892 26 1 -0.000001551 0.000026635 0.000005678 27 1 -0.000021362 0.000003441 -0.000002678 28 1 -0.000007960 0.000015148 0.000009148 29 6 0.000070490 0.000576310 -0.000581143 30 8 -0.000111215 -0.000246942 0.000234377 31 6 0.000096161 -0.000181279 -0.000148229 32 6 -0.000001160 0.000088774 0.000034076 33 6 -0.000062995 0.000020764 -0.000031625 34 6 -0.000002956 -0.000128116 0.000030477 35 6 0.000105126 0.000096392 -0.000000989 36 6 -0.000134481 0.000037415 -0.000017094 37 1 -0.000022907 -0.000003443 -0.000010764 38 1 -0.000022472 0.000006940 -0.000012201 39 1 -0.000020286 0.000018830 0.000005993 40 1 0.000002967 -0.000021965 0.000009523 41 1 0.000019211 -0.000040764 -0.000014900 42 6 -0.000184015 0.000016953 -0.000127149 43 6 -0.000017005 0.000006837 0.000143544 44 6 -0.000066806 0.000017870 -0.000058577 45 6 0.000048009 0.000069103 0.000018452 46 6 0.000004630 -0.000111559 0.000063321 47 6 0.000019018 0.000004676 -0.000101539 48 1 0.000020039 -0.000020236 0.000019595 49 1 -0.000029708 0.000013850 -0.000020805 50 1 -0.000010143 0.000005632 -0.000019178 51 1 0.000011047 0.000005080 -0.000027545 52 1 0.000005390 0.000015060 -0.000016839 53 6 0.000085921 0.000188710 0.000058047 54 6 -0.000023200 -0.000022026 -0.000085678 55 6 0.000012945 -0.000007498 -0.000006546 56 6 -0.000002629 -0.000018415 -0.000036162 57 6 -0.000019361 0.000021878 0.000024278 58 6 0.000036202 -0.000020742 -0.000114822 59 1 0.000013689 0.000067033 -0.000037737 60 1 0.000015639 0.000007930 0.000004918 61 1 0.000020296 0.000005846 -0.000004630 62 1 -0.000001501 0.000006284 -0.000023209 63 1 0.000048656 -0.000012117 -0.000018260 64 6 -0.000383717 -0.000712411 -0.000484593 65 6 0.000183994 0.000113380 0.000013758 66 6 -0.000165516 0.000268818 0.000092677 67 6 -0.000008445 -0.000173818 -0.000206438 68 6 0.000180475 -0.000025643 0.000237984 69 6 -0.000077159 0.000009454 0.000010181 70 1 0.000108828 -0.000113065 0.000213114 71 1 0.000003529 -0.000012093 -0.000030136 72 1 0.000010293 0.000003135 0.000022928 73 1 0.000018798 -0.000004082 0.000006518 74 1 -0.000145221 0.000381233 0.000039506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000712411 RMS 0.000155676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001595569 RMS 0.000161553 Search for a local minimum. Step number 29 out of a maximum of 442 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 19 23 24 25 26 27 28 29 DE= 1.69D-05 DEPred=-1.45D-05 R=-1.17D+00 Trust test=-1.17D+00 RLast= 8.02D-02 DXMaxT set to 3.67D-01 ITU= -1 1 1 -1 1 -1 1 0 0 -1 -1 0 0 1 1 1 1 1 1 1 ITU= 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00218 0.00444 0.00806 0.00832 0.01190 Eigenvalues --- 0.01457 0.01496 0.01684 0.01783 0.01878 Eigenvalues --- 0.02028 0.02164 0.02340 0.02588 0.02612 Eigenvalues --- 0.02702 0.02746 0.02769 0.02774 0.02792 Eigenvalues --- 0.02796 0.02800 0.02802 0.02806 0.02810 Eigenvalues --- 0.02812 0.02813 0.02817 0.02820 0.02823 Eigenvalues --- 0.02828 0.02834 0.02840 0.02842 0.02842 Eigenvalues --- 0.02845 0.02846 0.02853 0.02860 0.02862 Eigenvalues --- 0.02863 0.02864 0.02864 0.02864 0.02865 Eigenvalues --- 0.02866 0.02866 0.02867 0.02867 0.02869 Eigenvalues --- 0.02870 0.02871 0.02872 0.02875 0.02876 Eigenvalues --- 0.02877 0.02877 0.02878 0.02879 0.02885 Eigenvalues --- 0.02887 0.02888 0.02893 0.02934 0.03019 Eigenvalues --- 0.03215 0.03990 0.04667 0.05191 0.06643 Eigenvalues --- 0.08370 0.10688 0.10955 0.14989 0.15642 Eigenvalues --- 0.15778 0.15860 0.15943 0.15967 0.15991 Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16007 0.16013 0.16020 Eigenvalues --- 0.16029 0.16045 0.16063 0.16116 0.16214 Eigenvalues --- 0.20177 0.21305 0.21747 0.21954 0.21975 Eigenvalues --- 0.21997 0.21999 0.22000 0.22001 0.22004 Eigenvalues --- 0.22009 0.22017 0.22024 0.22029 0.22620 Eigenvalues --- 0.23398 0.23455 0.23520 0.23578 0.23850 Eigenvalues --- 0.24445 0.24558 0.24966 0.24983 0.25240 Eigenvalues --- 0.25430 0.25730 0.26083 0.26525 0.27129 Eigenvalues --- 0.28589 0.28842 0.30135 0.30855 0.32528 Eigenvalues --- 0.33102 0.33177 0.33192 0.33205 0.33223 Eigenvalues --- 0.33227 0.33231 0.33236 0.33242 0.33244 Eigenvalues --- 0.33259 0.33276 0.33284 0.33293 0.33298 Eigenvalues --- 0.33300 0.33309 0.33315 0.33319 0.33339 Eigenvalues --- 0.33346 0.33367 0.33382 0.33407 0.33466 Eigenvalues --- 0.33711 0.33902 0.34257 0.34805 0.35384 Eigenvalues --- 0.38764 0.40803 0.44507 0.46691 0.49264 Eigenvalues --- 0.49751 0.50169 0.50244 0.50270 0.50284 Eigenvalues --- 0.50384 0.50417 0.50518 0.50547 0.50664 Eigenvalues --- 0.51271 0.52673 0.52971 0.53880 0.54358 Eigenvalues --- 0.54874 0.55199 0.55562 0.55709 0.55860 Eigenvalues --- 0.55965 0.56202 0.56402 0.56433 0.56460 Eigenvalues --- 0.56492 0.56508 0.56653 0.56656 0.56708 Eigenvalues --- 0.56739 0.56792 0.56904 0.56972 0.57013 Eigenvalues --- 0.57055 0.57135 0.57194 0.58340 0.61424 Eigenvalues --- 1.00854 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.48555686D-04. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.28907 0.71093 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04453446 RMS(Int)= 0.00079881 Iteration 2 RMS(Cart)= 0.00138259 RMS(Int)= 0.00000637 Iteration 3 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000633 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93644 -0.00062 0.00040 -0.00019 0.00021 2.93665 R2 2.92845 0.00024 -0.00068 -0.00055 -0.00123 2.92722 R3 2.98248 0.00015 -0.00022 -0.00063 -0.00085 2.98164 R4 2.86415 0.00013 -0.00049 -0.00050 -0.00099 2.86316 R5 2.56949 0.00009 0.00009 0.00042 0.00051 2.57000 R6 2.79426 -0.00031 -0.00006 0.00029 0.00023 2.79449 R7 2.94957 -0.00024 0.00136 -0.00140 -0.00004 2.94953 R8 2.80012 -0.00019 0.00017 -0.00014 0.00003 2.80015 R9 2.93668 -0.00019 -0.00045 0.00085 0.00040 2.93708 R10 2.94371 0.00036 -0.00117 0.00175 0.00058 2.94429 R11 2.86129 -0.00010 0.00006 0.00002 0.00008 2.86137 R12 2.56293 -0.00019 -0.00011 -0.00020 -0.00031 2.56262 R13 2.80112 -0.00005 -0.00021 0.00035 0.00014 2.80127 R14 2.80525 0.00025 -0.00104 0.00180 0.00076 2.80601 R15 2.65539 -0.00022 0.00061 -0.00140 -0.00079 2.65460 R16 2.65452 -0.00002 -0.00010 0.00110 0.00100 2.65551 R17 2.63506 0.00017 -0.00039 0.00093 0.00054 2.63560 R18 2.05170 0.00004 0.00007 -0.00015 -0.00008 2.05162 R19 2.63869 -0.00017 0.00032 -0.00064 -0.00032 2.63837 R20 2.05395 -0.00002 -0.00003 0.00011 0.00008 2.05403 R21 2.63779 0.00015 -0.00018 0.00059 0.00041 2.63820 R22 2.05350 -0.00002 -0.00004 0.00009 0.00005 2.05355 R23 2.63586 -0.00012 0.00018 -0.00041 -0.00023 2.63563 R24 2.05377 -0.00002 -0.00004 0.00014 0.00011 2.05388 R25 2.05171 0.00001 -0.00003 0.00004 0.00001 2.05172 R26 2.65498 -0.00004 0.00009 -0.00006 0.00003 2.65501 R27 2.65409 -0.00003 0.00014 -0.00016 -0.00002 2.65407 R28 2.63472 -0.00010 0.00012 -0.00017 -0.00005 2.63467 R29 2.05174 0.00001 -0.00002 0.00014 0.00012 2.05186 R30 2.63868 0.00004 -0.00004 0.00029 0.00025 2.63892 R31 2.05377 -0.00002 -0.00004 0.00014 0.00010 2.05387 R32 2.63750 -0.00008 0.00014 -0.00009 0.00005 2.63756 R33 2.05377 -0.00002 -0.00003 0.00009 0.00006 2.05382 R34 2.63587 0.00003 -0.00013 0.00039 0.00026 2.63613 R35 2.05396 -0.00002 -0.00004 0.00014 0.00009 2.05405 R36 2.05223 -0.00002 0.00004 0.00003 0.00007 2.05230 R37 2.26352 -0.00033 0.00001 -0.00024 -0.00023 2.26329 R38 2.65193 0.00000 0.00006 0.00008 0.00015 2.65208 R39 2.65552 -0.00012 0.00008 -0.00005 0.00003 2.65554 R40 2.64093 -0.00005 0.00007 -0.00008 -0.00001 2.64092 R41 2.04646 -0.00003 -0.00007 0.00020 0.00012 2.04658 R42 2.63428 0.00004 -0.00004 0.00027 0.00022 2.63450 R43 2.05434 -0.00002 -0.00003 0.00010 0.00007 2.05441 R44 2.63854 -0.00009 0.00008 -0.00010 -0.00002 2.63852 R45 2.05418 -0.00001 -0.00004 0.00010 0.00006 2.05424 R46 2.63280 0.00005 -0.00004 0.00025 0.00020 2.63300 R47 2.05379 -0.00002 -0.00004 0.00013 0.00009 2.05388 R48 2.05046 0.00001 0.00000 0.00011 0.00011 2.05057 R49 2.65509 -0.00001 -0.00014 0.00030 0.00016 2.65525 R50 2.65531 -0.00004 0.00005 -0.00024 -0.00018 2.65512 R51 2.63569 -0.00008 0.00016 -0.00012 0.00003 2.63573 R52 2.05251 -0.00000 0.00003 0.00006 0.00009 2.05261 R53 2.63785 0.00002 -0.00007 0.00033 0.00027 2.63812 R54 2.05396 -0.00002 -0.00005 0.00017 0.00012 2.05408 R55 2.63882 -0.00007 0.00012 -0.00008 0.00004 2.63886 R56 2.05370 -0.00002 -0.00002 0.00003 0.00001 2.05371 R57 2.63520 0.00003 -0.00006 0.00030 0.00024 2.63544 R58 2.05375 -0.00002 -0.00005 0.00015 0.00010 2.05384 R59 2.05169 -0.00002 0.00008 -0.00004 0.00003 2.05172 R60 2.66115 -0.00016 0.00037 -0.00001 0.00036 2.66151 R61 2.65871 -0.00004 0.00023 -0.00007 0.00015 2.65886 R62 2.63240 -0.00003 -0.00001 -0.00003 -0.00004 2.63236 R63 2.04866 0.00003 -0.00014 0.00011 -0.00003 2.04863 R64 2.63875 0.00002 -0.00001 0.00030 0.00029 2.63904 R65 2.05392 -0.00002 -0.00004 0.00016 0.00012 2.05404 R66 2.63676 -0.00002 0.00004 -0.00012 -0.00008 2.63669 R67 2.05364 -0.00002 -0.00003 0.00003 0.00000 2.05365 R68 2.63401 -0.00001 -0.00009 0.00038 0.00028 2.63429 R69 2.05379 -0.00002 -0.00006 0.00018 0.00011 2.05391 R70 2.04875 0.00001 0.00012 -0.00062 -0.00050 2.04825 R71 2.64845 -0.00014 0.00016 -0.00055 -0.00038 2.64807 R72 2.65636 -0.00004 -0.00008 0.00004 -0.00003 2.65633 R73 2.64009 0.00018 -0.00003 0.00009 0.00006 2.64015 R74 2.04378 -0.00037 0.00021 0.00086 0.00107 2.04485 R75 2.63299 -0.00018 0.00010 0.00008 0.00018 2.63317 R76 2.05419 -0.00001 -0.00004 0.00011 0.00007 2.05425 R77 2.63764 0.00006 0.00002 0.00030 0.00031 2.63795 R78 2.05390 -0.00001 -0.00004 0.00007 0.00003 2.05393 R79 2.63136 -0.00023 0.00004 -0.00012 -0.00008 2.63128 R80 2.05384 -0.00003 -0.00004 0.00013 0.00009 2.05393 R81 2.05100 0.00020 0.00003 0.00026 0.00029 2.05129 A1 1.88517 -0.00014 -0.00018 -0.00021 -0.00039 1.88478 A2 1.65461 0.00007 -0.00000 -0.00066 -0.00066 1.65395 A3 2.06206 -0.00049 0.00177 0.00560 0.00738 2.06944 A4 1.66218 -0.00008 0.00092 0.00148 0.00239 1.66458 A5 2.14056 0.00068 -0.00122 -0.00361 -0.00484 2.13572 A6 1.95430 -0.00010 -0.00133 -0.00322 -0.00455 1.94975 A7 1.88853 0.00009 -0.00084 -0.00032 -0.00116 1.88737 A8 2.16532 -0.00036 0.00053 0.00107 0.00160 2.16692 A9 2.22933 0.00027 0.00032 -0.00074 -0.00043 2.22890 A10 1.90334 0.00004 0.00022 0.00050 0.00072 1.90407 A11 2.22537 -0.00026 0.00101 -0.00016 0.00084 2.22621 A12 2.15298 0.00022 -0.00139 -0.00008 -0.00148 2.15151 A13 1.86979 -0.00008 -0.00021 -0.00172 -0.00193 1.86786 A14 1.65555 -0.00007 -0.00028 -0.00109 -0.00137 1.65419 A15 2.04713 0.00013 -0.00138 0.00355 0.00217 2.04930 A16 1.65902 0.00006 0.00049 0.00132 0.00181 1.66083 A17 2.05510 -0.00007 0.00095 -0.00139 -0.00043 2.05467 A18 2.10412 0.00002 0.00051 -0.00115 -0.00064 2.10348 A19 1.90286 0.00002 -0.00026 0.00020 -0.00007 1.90280 A20 2.17358 0.00022 0.00008 -0.00053 -0.00046 2.17312 A21 2.20633 -0.00025 0.00012 0.00012 0.00022 2.20655 A22 1.89387 0.00010 0.00004 0.00001 0.00005 1.89392 A23 2.21646 0.00066 -0.00109 0.00049 -0.00060 2.21585 A24 2.17273 -0.00077 0.00101 -0.00058 0.00042 2.17315 A25 2.11374 -0.00021 -0.00040 0.00179 0.00139 2.11513 A26 2.10315 0.00010 0.00058 -0.00184 -0.00126 2.10190 A27 2.06594 0.00011 -0.00019 0.00006 -0.00013 2.06581 A28 2.10841 -0.00003 0.00001 0.00001 0.00002 2.10843 A29 2.08591 0.00003 -0.00012 0.00089 0.00078 2.08669 A30 2.08871 0.00001 0.00010 -0.00094 -0.00084 2.08787 A31 2.09860 -0.00003 0.00010 0.00010 0.00020 2.09881 A32 2.08830 -0.00002 -0.00006 -0.00015 -0.00021 2.08809 A33 2.09627 0.00005 -0.00004 0.00005 0.00001 2.09628 A34 2.08631 0.00000 -0.00006 -0.00003 -0.00009 2.08622 A35 2.09787 0.00003 -0.00003 0.00016 0.00013 2.09799 A36 2.09900 -0.00004 0.00009 -0.00013 -0.00004 2.09896 A37 2.09879 0.00001 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-3.13573 D192 0.02134 0.00003 0.00032 0.00255 0.00287 0.02421 D193 -3.08142 0.00010 0.00201 0.01229 0.01427 -3.06716 D194 0.05596 0.00002 0.00120 0.01260 0.01377 0.06973 D195 -0.02647 -0.00002 -0.00135 -0.00393 -0.00528 -0.03175 D196 3.11092 -0.00009 -0.00216 -0.00362 -0.00578 3.10514 D197 3.08446 0.00007 -0.00210 -0.01134 -0.01348 3.07098 D198 -0.05435 -0.00001 -0.00193 -0.01178 -0.01374 -0.06809 D199 0.02417 0.00002 0.00115 0.00413 0.00529 0.02946 D200 -3.11464 -0.00005 0.00132 0.00370 0.00503 -3.10961 D201 0.01106 0.00001 0.00055 0.00118 0.00172 0.01278 D202 -3.13550 -0.00002 0.00031 0.00034 0.00065 -3.13486 D203 -3.12640 0.00008 0.00134 0.00088 0.00221 -3.12419 D204 0.01022 0.00006 0.00110 0.00004 0.00114 0.01136 D205 0.00757 0.00001 0.00048 0.00150 0.00199 0.00956 D206 3.14114 -0.00000 0.00010 0.00006 0.00016 3.14130 D207 -3.12901 0.00003 0.00073 0.00235 0.00308 -3.12594 D208 0.00456 0.00002 0.00034 0.00091 0.00124 0.00580 D209 -0.00993 -0.00001 -0.00068 -0.00131 -0.00199 -0.01192 D210 3.12746 0.00000 -0.00091 -0.00156 -0.00247 3.12499 D211 3.13968 0.00000 -0.00029 0.00013 -0.00016 3.13951 D212 -0.00612 0.00001 -0.00052 -0.00012 -0.00064 -0.00676 D213 -0.00624 -0.00000 -0.00015 -0.00156 -0.00171 -0.00795 D214 3.13258 0.00007 -0.00032 -0.00112 -0.00145 3.13113 D215 3.13953 -0.00002 0.00007 -0.00131 -0.00124 3.13829 D216 -0.00484 0.00005 -0.00010 -0.00088 -0.00098 -0.00582 Item Value Threshold Converged? Maximum Force 0.001596 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.236881 0.001800 NO RMS Displacement 0.044683 0.001200 NO Predicted change in Energy=-7.779031D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C43H30O Framework group C1[X(C43H30O)] Deg. of freedom 216 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 -1.246111 0.047594 0.764969 2 6 0 -0.799920 -1.214910 -0.023657 3 6 0 0.557943 -1.280294 0.015001 4 6 0 1.103036 -0.083507 0.855683 5 6 0 0.696380 1.218450 0.110573 6 6 0 -0.656546 1.290087 0.052172 7 6 0 -1.413268 2.376602 -0.619930 8 6 0 -2.273463 2.105468 -1.696906 9 6 0 -2.960820 3.135373 -2.338790 10 6 0 -2.803725 4.456544 -1.915578 11 6 0 -1.947188 4.740680 -0.850384 12 6 0 -1.256327 3.711735 -0.210688 13 1 0 -0.591752 3.936580 0.617914 14 1 0 -1.814305 5.766067 -0.515413 15 1 0 -3.342096 5.258053 -2.414218 16 1 0 -3.617506 2.904692 -3.173655 17 1 0 -2.388864 1.084000 -2.046148 18 6 0 1.655167 2.183049 -0.479074 19 6 0 2.552689 2.904374 0.325969 20 6 0 3.436897 3.821303 -0.240806 21 6 0 3.447425 4.028324 -1.621794 22 6 0 2.564146 3.313966 -2.432711 23 6 0 1.674648 2.400673 -1.866447 24 1 0 0.984144 1.851241 -2.499528 25 1 0 2.564256 3.468153 -3.508679 26 1 0 4.139186 4.741392 -2.062493 27 1 0 4.120129 4.373761 0.398923 28 1 0 2.555198 2.744360 1.399908 29 6 0 -0.100674 -0.060718 1.844664 30 8 0 -0.186177 -0.115702 3.038023 31 6 0 2.522187 -0.184593 1.373863 32 6 0 2.808011 -0.281787 2.744425 33 6 0 4.129212 -0.374011 3.190490 34 6 0 5.185690 -0.371838 2.280866 35 6 0 4.912901 -0.276838 0.914827 36 6 0 3.596451 -0.184055 0.467942 37 1 0 3.401240 -0.110207 -0.596909 38 1 0 5.725438 -0.274504 0.192988 39 1 0 6.212347 -0.443156 2.630980 40 1 0 4.327112 -0.447556 4.256937 41 1 0 1.997028 -0.285336 3.462194 42 6 0 1.434910 -2.258297 -0.670641 43 6 0 1.456750 -2.314420 -2.074449 44 6 0 2.273984 -3.228786 -2.738858 45 6 0 3.082104 -4.105173 -2.012362 46 6 0 3.070300 -4.057800 -0.616791 47 6 0 2.258856 -3.139731 0.049289 48 1 0 2.259786 -3.104780 1.134451 49 1 0 3.696969 -4.735364 -0.042832 50 1 0 3.717760 -4.818960 -2.529598 51 1 0 2.277269 -3.256729 -3.825464 52 1 0 0.823970 -1.637756 -2.641485 53 6 0 -1.732035 -2.152139 -0.686641 54 6 0 -1.454918 -3.531332 -0.754860 55 6 0 -2.327220 -4.407344 -1.396806 56 6 0 -3.501597 -3.931883 -1.984211 57 6 0 -3.801053 -2.571192 -1.909141 58 6 0 -2.932521 -1.694747 -1.260488 59 1 0 -3.198312 -0.646715 -1.184341 60 1 0 -4.718834 -2.188446 -2.347882 61 1 0 -4.181197 -4.616588 -2.484548 62 1 0 -2.089938 -5.467488 -1.432191 63 1 0 -0.553140 -3.918583 -0.294338 64 6 0 -2.619861 0.054808 1.403983 65 6 0 -3.415883 1.201521 1.526601 66 6 0 -4.636293 1.158300 2.205303 67 6 0 -5.080942 -0.026277 2.788964 68 6 0 -4.285964 -1.170117 2.697833 69 6 0 -3.071263 -1.126039 2.018588 70 1 0 -2.462592 -2.023349 1.967011 71 1 0 -4.608055 -2.099746 3.159761 72 1 0 -6.030609 -0.057397 3.316699 73 1 0 -5.235344 2.062420 2.278882 74 1 0 -3.092446 2.141422 1.098943 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0958335 0.0817286 0.0622246 Standard basis: 6-31G(d) (6D, 7F) There are 720 symmetry adapted cartesian basis functions of A symmetry. There are 720 symmetry adapted basis functions of A symmetry. 720 basis functions, 1352 primitive gaussians, 720 cartesian basis functions 148 alpha electrons 148 beta electrons nuclear repulsion energy 5100.8942803716 Hartrees. NAtoms= 74 NActive= 74 NUniq= 74 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T 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= 720 RedAO= T EigKep= 3.03D-04 NBF= 720 NBsUse= 720 1.00D-06 EigRej= -1.00D+00 NBFU= 720 Initial guess from the checkpoint file: "/scratch/webmo-5066/610412/Gau-6467.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 0.001778 -0.000150 -0.001263 Ang= 0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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= 2001 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1731.81692405 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=T 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 -0.000056880 -0.000331452 0.000433385 2 6 -0.000449144 -0.000236425 -0.000270531 3 6 0.000476552 0.000226481 0.000005224 4 6 -0.000091301 0.000151503 0.000323126 5 6 0.000620402 -0.000084307 0.000130842 6 6 -0.000379842 -0.000152786 -0.000228577 7 6 0.000097965 0.000225341 0.000085900 8 6 -0.000152462 0.000109347 0.000106909 9 6 0.000078873 -0.000114216 -0.000157655 10 6 -0.000121956 -0.000072201 0.000186564 11 6 0.000145229 0.000168892 0.000120171 12 6 -0.000158939 -0.000171605 -0.000179642 13 1 -0.000035714 -0.000046644 0.000037589 14 1 -0.000029169 0.000025276 0.000049238 15 1 0.000013979 0.000054487 -0.000015016 16 1 0.000029350 0.000065164 0.000010974 17 1 0.000118897 -0.000095736 -0.000196561 18 6 -0.000104491 0.000219699 -0.000045551 19 6 0.000151361 0.000041551 0.000087283 20 6 -0.000052457 -0.000040343 -0.000007687 21 6 -0.000014469 -0.000012538 0.000009386 22 6 -0.000027574 0.000058446 -0.000030433 23 6 0.000085721 -0.000167162 -0.000016563 24 1 0.000067065 -0.000002243 -0.000023169 25 1 -0.000006828 0.000062321 0.000010938 26 1 -0.000014146 0.000041215 0.000008318 27 1 -0.000044223 -0.000003447 0.000028949 28 1 -0.000024818 -0.000080177 -0.000055288 29 6 0.000007738 0.000354379 -0.000599801 30 8 0.000203086 -0.000263920 0.000265470 31 6 0.000040703 -0.000186216 -0.000032062 32 6 -0.000024817 0.000094586 0.000106860 33 6 -0.000030333 -0.000001487 -0.000001869 34 6 -0.000017817 -0.000077824 0.000005996 35 6 0.000042458 0.000070438 -0.000010025 36 6 -0.000074265 0.000016144 -0.000012750 37 1 -0.000005051 0.000060454 0.000007877 38 1 -0.000027934 0.000036438 -0.000038778 39 1 -0.000040901 0.000010528 0.000009097 40 1 -0.000002211 -0.000046086 0.000027168 41 1 0.000039469 -0.000100019 -0.000051052 42 6 -0.000050205 -0.000142298 -0.000264162 43 6 0.000066740 0.000006972 0.000142493 44 6 -0.000053431 0.000006077 -0.000051654 45 6 0.000027970 0.000069631 -0.000050534 46 6 -0.000023737 -0.000102164 0.000066939 47 6 0.000022305 0.000025206 0.000021812 48 1 0.000010661 -0.000029037 0.000042998 49 1 -0.000039870 -0.000015570 -0.000048498 50 1 -0.000025169 0.000004051 -0.000022976 51 1 0.000013381 0.000044657 -0.000045789 52 1 0.000028223 0.000036722 0.000011075 53 6 0.000241687 0.000053471 0.000017628 54 6 -0.000049847 0.000085147 -0.000037279 55 6 -0.000053992 -0.000011610 0.000002352 56 6 0.000058255 0.000035604 -0.000034776 57 6 0.000029474 0.000012999 -0.000010427 58 6 -0.000192363 -0.000118967 0.000170785 59 1 -0.000040648 0.000047387 0.000086303 60 1 0.000058567 0.000026502 0.000014658 61 1 0.000031967 -0.000004590 -0.000005381 62 1 0.000009416 -0.000016486 -0.000060584 63 1 -0.000135676 -0.000019750 -0.000015430 64 6 -0.000098420 0.000077123 0.000066737 65 6 0.000133023 -0.000194670 -0.000022651 66 6 -0.000105520 0.000118132 0.000031475 67 6 0.000058055 -0.000114957 -0.000101096 68 6 0.000042011 -0.000040833 0.000029863 69 6 -0.000123475 0.000187010 0.000016608 70 1 -0.000017798 -0.000050978 -0.000131747 71 1 0.000015970 -0.000030585 -0.000055747 72 1 0.000020957 -0.000022575 0.000005779 73 1 0.000013529 0.000010541 0.000049033 74 1 -0.000103146 0.000261985 0.000097936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000620402 RMS 0.000129448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000531142 RMS 0.000076682 Search for a local minimum. Step number 30 out of a maximum of 442 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 24 25 26 27 28 29 30 DE= -6.67D-05 DEPred=-7.78D-05 R= 8.57D-01 TightC=F SS= 1.41D+00 RLast= 2.18D-01 DXNew= 6.1652D-01 6.5474D-01 Trust test= 8.57D-01 RLast= 2.18D-01 DXMaxT set to 6.17D-01 ITU= 1 -1 1 1 -1 1 -1 1 0 0 -1 -1 0 0 1 1 1 1 1 1 ITU= 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00270 0.00504 0.00808 0.00856 0.01296 Eigenvalues --- 0.01462 0.01512 0.01659 0.01784 0.01910 Eigenvalues --- 0.01994 0.02179 0.02317 0.02587 0.02606 Eigenvalues --- 0.02703 0.02764 0.02769 0.02780 0.02794 Eigenvalues --- 0.02796 0.02798 0.02802 0.02807 0.02810 Eigenvalues --- 0.02811 0.02816 0.02817 0.02821 0.02825 Eigenvalues --- 0.02827 0.02834 0.02840 0.02842 0.02842 Eigenvalues --- 0.02845 0.02847 0.02852 0.02860 0.02863 Eigenvalues --- 0.02863 0.02864 0.02864 0.02865 0.02865 Eigenvalues --- 0.02866 0.02866 0.02867 0.02867 0.02869 Eigenvalues --- 0.02871 0.02871 0.02872 0.02875 0.02876 Eigenvalues --- 0.02877 0.02877 0.02878 0.02879 0.02887 Eigenvalues --- 0.02888 0.02890 0.02894 0.02943 0.03049 Eigenvalues --- 0.03215 0.03842 0.04634 0.05225 0.06755 Eigenvalues --- 0.08565 0.10719 0.11087 0.15015 0.15662 Eigenvalues --- 0.15844 0.15858 0.15944 0.15968 0.15990 Eigenvalues --- 0.15996 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16005 0.16006 0.16017 0.16021 Eigenvalues --- 0.16029 0.16045 0.16069 0.16102 0.16226 Eigenvalues --- 0.20450 0.21398 0.21743 0.21945 0.21973 Eigenvalues --- 0.21996 0.22000 0.22000 0.22001 0.22004 Eigenvalues --- 0.22005 0.22018 0.22024 0.22044 0.22648 Eigenvalues --- 0.23409 0.23468 0.23523 0.23585 0.23856 Eigenvalues --- 0.24370 0.24548 0.24770 0.24977 0.25096 Eigenvalues --- 0.25428 0.25697 0.26105 0.26405 0.26932 Eigenvalues --- 0.28623 0.28978 0.30140 0.30817 0.32413 Eigenvalues --- 0.33083 0.33179 0.33194 0.33205 0.33223 Eigenvalues --- 0.33227 0.33231 0.33236 0.33242 0.33246 Eigenvalues --- 0.33259 0.33276 0.33284 0.33293 0.33298 Eigenvalues --- 0.33300 0.33308 0.33313 0.33319 0.33339 Eigenvalues --- 0.33346 0.33366 0.33382 0.33407 0.33495 Eigenvalues --- 0.33775 0.33955 0.34164 0.34838 0.35732 Eigenvalues --- 0.38467 0.40740 0.43805 0.46947 0.49586 Eigenvalues --- 0.49648 0.50195 0.50239 0.50270 0.50290 Eigenvalues --- 0.50385 0.50417 0.50519 0.50547 0.50721 Eigenvalues --- 0.51341 0.52247 0.52956 0.53915 0.54347 Eigenvalues --- 0.54880 0.55221 0.55559 0.55691 0.55888 Eigenvalues --- 0.55958 0.56191 0.56398 0.56434 0.56463 Eigenvalues --- 0.56483 0.56492 0.56628 0.56654 0.56704 Eigenvalues --- 0.56737 0.56751 0.56850 0.56967 0.57015 Eigenvalues --- 0.57031 0.57134 0.57185 0.58384 0.63665 Eigenvalues --- 1.00871 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.50810299D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.75739 0.26456 0.01577 0.11051 -0.20316 RFO-DIIS coefs: 0.05462 -0.05425 -0.02610 0.08067 Iteration 1 RMS(Cart)= 0.00705243 RMS(Int)= 0.00001586 Iteration 2 RMS(Cart)= 0.00002489 RMS(Int)= 0.00000671 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93665 -0.00009 -0.00045 -0.00068 -0.00113 2.93552 R2 2.92722 0.00005 0.00029 0.00017 0.00046 2.92768 R3 2.98164 0.00030 -0.00004 0.00110 0.00107 2.98271 R4 2.86316 0.00023 -0.00017 0.00066 0.00050 2.86365 R5 2.57000 0.00033 -0.00012 0.00038 0.00026 2.57026 R6 2.79449 0.00010 -0.00013 0.00007 -0.00005 2.79443 R7 2.94953 -0.00026 -0.00011 -0.00096 -0.00108 2.94845 R8 2.80015 -0.00017 -0.00005 -0.00023 -0.00028 2.79988 R9 2.93708 0.00001 0.00011 -0.00027 -0.00016 2.93692 R10 2.94429 0.00002 0.00025 0.00014 0.00039 2.94468 R11 2.86137 -0.00013 0.00010 -0.00051 -0.00041 2.86096 R12 2.56262 0.00053 -0.00015 0.00080 0.00065 2.56327 R13 2.80127 -0.00006 -0.00003 -0.00009 -0.00012 2.80115 R14 2.80601 -0.00012 -0.00005 -0.00006 -0.00011 2.80590 R15 2.65460 0.00000 -0.00004 -0.00015 -0.00019 2.65441 R16 2.65551 -0.00004 -0.00004 -0.00005 -0.00008 2.65543 R17 2.63560 -0.00001 -0.00001 0.00010 0.00009 2.63568 R18 2.05162 -0.00023 0.00012 -0.00045 -0.00033 2.05129 R19 2.63837 -0.00021 0.00003 -0.00037 -0.00034 2.63803 R20 2.05403 -0.00006 -0.00002 -0.00012 -0.00014 2.05389 R21 2.63820 0.00003 0.00004 0.00008 0.00012 2.63832 R22 2.05355 -0.00003 -0.00003 -0.00006 -0.00009 2.05346 R23 2.63563 -0.00024 0.00001 -0.00039 -0.00038 2.63525 R24 2.05388 -0.00006 -0.00002 -0.00013 -0.00015 2.05373 R25 2.05172 -0.00007 0.00001 -0.00012 -0.00011 2.05161 R26 2.65501 0.00003 -0.00000 -0.00002 -0.00002 2.65500 R27 2.65407 0.00007 -0.00005 0.00005 -0.00000 2.65407 R28 2.63467 -0.00006 -0.00003 -0.00011 -0.00014 2.63453 R29 2.05186 -0.00007 -0.00001 -0.00009 -0.00010 2.05176 R30 2.63892 -0.00008 0.00001 -0.00010 -0.00009 2.63884 R31 2.05387 -0.00005 -0.00002 -0.00011 -0.00013 2.05374 R32 2.63756 -0.00008 -0.00000 -0.00016 -0.00016 2.63739 R33 2.05382 -0.00004 -0.00002 -0.00008 -0.00010 2.05372 R34 2.63613 -0.00013 -0.00001 -0.00013 -0.00014 2.63599 R35 2.05405 -0.00006 -0.00002 -0.00012 -0.00014 2.05392 R36 2.05230 -0.00007 -0.00000 -0.00014 -0.00014 2.05216 R37 2.26329 -0.00032 -0.00003 -0.00028 -0.00030 2.26299 R38 2.65208 -0.00005 -0.00002 -0.00009 -0.00011 2.65196 R39 2.65554 -0.00012 -0.00004 -0.00023 -0.00026 2.65528 R40 2.64092 -0.00006 -0.00001 -0.00014 -0.00014 2.64078 R41 2.04658 -0.00007 -0.00003 -0.00008 -0.00012 2.04646 R42 2.63450 -0.00004 0.00002 -0.00003 -0.00001 2.63449 R43 2.05441 -0.00005 -0.00001 -0.00011 -0.00012 2.05428 R44 2.63852 -0.00011 -0.00000 -0.00018 -0.00018 2.63834 R45 2.05424 -0.00003 -0.00003 -0.00006 -0.00010 2.05414 R46 2.63300 -0.00002 0.00000 -0.00001 -0.00001 2.63300 R47 2.05388 -0.00006 -0.00001 -0.00013 -0.00014 2.05373 R48 2.05057 -0.00005 -0.00002 -0.00006 -0.00008 2.05048 R49 2.65525 -0.00005 -0.00002 -0.00008 -0.00010 2.65516 R50 2.65512 0.00001 -0.00007 0.00001 -0.00006 2.65506 R51 2.63573 -0.00015 -0.00000 -0.00021 -0.00021 2.63551 R52 2.05261 -0.00005 0.00001 -0.00010 -0.00009 2.05251 R53 2.63812 -0.00006 0.00001 -0.00010 -0.00009 2.63803 R54 2.05408 -0.00006 -0.00002 -0.00013 -0.00015 2.05393 R55 2.63886 -0.00012 0.00006 -0.00020 -0.00015 2.63871 R56 2.05371 -0.00003 -0.00003 -0.00005 -0.00008 2.05363 R57 2.63544 -0.00003 -0.00006 -0.00001 -0.00007 2.63537 R58 2.05384 -0.00006 -0.00002 -0.00012 -0.00014 2.05370 R59 2.05172 -0.00004 0.00005 -0.00011 -0.00005 2.05167 R60 2.66151 -0.00001 -0.00009 -0.00008 -0.00017 2.66134 R61 2.65886 0.00011 -0.00014 0.00017 0.00003 2.65889 R62 2.63236 -0.00006 -0.00001 -0.00008 -0.00009 2.63227 R63 2.04863 -0.00012 0.00007 -0.00026 -0.00019 2.04844 R64 2.63904 -0.00014 0.00003 -0.00020 -0.00018 2.63886 R65 2.05404 -0.00006 -0.00002 -0.00014 -0.00015 2.05389 R66 2.63669 -0.00011 0.00007 -0.00018 -0.00011 2.63658 R67 2.05365 -0.00003 -0.00002 -0.00005 -0.00008 2.05357 R68 2.63429 -0.00011 -0.00003 -0.00013 -0.00016 2.63413 R69 2.05391 -0.00007 -0.00002 -0.00014 -0.00016 2.05375 R70 2.04825 -0.00010 0.00016 -0.00020 -0.00004 2.04821 R71 2.64807 -0.00005 -0.00002 -0.00014 -0.00017 2.64791 R72 2.65633 0.00006 -0.00006 0.00015 0.00008 2.65641 R73 2.64015 -0.00000 0.00002 0.00000 0.00003 2.64018 R74 2.04485 -0.00029 0.00007 -0.00075 -0.00069 2.04417 R75 2.63317 -0.00023 0.00003 -0.00037 -0.00034 2.63283 R76 2.05425 -0.00005 -0.00002 -0.00011 -0.00013 2.05413 R77 2.63795 -0.00003 0.00002 -0.00004 -0.00002 2.63794 R78 2.05393 -0.00003 -0.00004 -0.00005 -0.00008 2.05385 R79 2.63128 -0.00006 -0.00008 -0.00010 -0.00017 2.63111 R80 2.05393 -0.00006 -0.00001 -0.00013 -0.00014 2.05379 R81 2.05129 -0.00014 0.00018 -0.00039 -0.00021 2.05108 A1 1.88478 0.00009 0.00006 0.00005 0.00012 1.88490 A2 1.65395 0.00002 0.00008 0.00082 0.00089 1.65484 A3 2.06944 -0.00003 -0.00130 0.00030 -0.00101 2.06843 A4 1.66458 -0.00007 -0.00004 -0.00088 -0.00091 1.66367 A5 2.13572 -0.00004 0.00100 -0.00021 0.00080 2.13652 A6 1.94975 0.00001 0.00030 -0.00010 0.00019 1.94994 A7 1.88737 -0.00012 0.00015 -0.00019 -0.00005 1.88732 A8 2.16692 0.00027 -0.00047 0.00074 0.00027 2.16719 A9 2.22890 -0.00015 0.00033 -0.00054 -0.00022 2.22868 A10 1.90407 0.00013 -0.00008 0.00041 0.00034 1.90441 A11 2.22621 -0.00010 -0.00015 -0.00064 -0.00080 2.22541 A12 2.15151 -0.00004 0.00029 0.00011 0.00040 2.15190 A13 1.86786 0.00007 0.00006 0.00073 0.00080 1.86866 A14 1.65419 0.00002 0.00025 0.00032 0.00056 1.65475 A15 2.04930 -0.00005 -0.00034 0.00010 -0.00025 2.04905 A16 1.66083 0.00001 -0.00031 -0.00050 -0.00080 1.66003 A17 2.05467 -0.00005 0.00024 -0.00075 -0.00050 2.05417 A18 2.10348 0.00003 0.00010 0.00023 0.00035 2.10382 A19 1.90280 -0.00008 0.00005 -0.00010 -0.00004 1.90275 A20 2.17312 -0.00005 0.00043 -0.00063 -0.00020 2.17292 A21 2.20655 0.00012 -0.00047 0.00076 0.00030 2.20686 A22 1.89392 -0.00003 -0.00008 -0.00003 -0.00011 1.89381 A23 2.21585 -0.00020 0.00046 -0.00062 -0.00016 2.21570 A24 2.17315 0.00023 -0.00038 0.00064 0.00026 2.17341 A25 2.11513 -0.00002 -0.00039 -0.00008 -0.00047 2.11466 A26 2.10190 0.00012 0.00033 0.00025 0.00058 2.10248 A27 2.06581 -0.00010 0.00007 -0.00016 -0.00009 2.06572 A28 2.10843 0.00005 0.00000 0.00011 0.00011 2.10854 A29 2.08669 -0.00000 -0.00006 0.00007 0.00000 2.08669 A30 2.08787 -0.00005 0.00007 -0.00019 -0.00012 2.08775 A31 2.09881 -0.00001 -0.00004 -0.00003 -0.00007 2.09874 A32 2.08809 -0.00004 0.00002 -0.00019 -0.00017 2.08792 A33 2.09628 0.00005 0.00001 0.00022 0.00024 2.09652 A34 2.08622 -0.00003 0.00002 -0.00009 -0.00007 2.08616 A35 2.09799 0.00005 -0.00005 0.00026 0.00021 2.09820 A36 2.09896 -0.00002 0.00003 -0.00017 -0.00014 2.09882 A37 2.09868 0.00005 -0.00001 0.00011 0.00010 2.09879 A38 2.09691 -0.00002 0.00002 -0.00010 -0.00008 2.09683 A39 2.08759 -0.00003 -0.00001 -0.00001 -0.00002 2.08757 A40 2.10836 0.00005 -0.00004 0.00006 0.00002 2.10838 A41 2.07988 -0.00003 0.00008 -0.00020 -0.00012 2.07976 A42 2.09492 -0.00001 -0.00004 0.00014 0.00010 2.09503 A43 2.11688 0.00002 0.00010 -0.00019 -0.00009 2.11679 A44 2.09755 0.00008 -0.00004 0.00032 0.00028 2.09783 A45 2.06872 -0.00009 -0.00006 -0.00012 -0.00018 2.06854 A46 2.10582 0.00000 0.00004 -0.00001 0.00003 2.10585 A47 2.08582 0.00002 0.00002 0.00003 0.00006 2.08588 A48 2.09155 -0.00002 -0.00006 -0.00003 -0.00009 2.09146 A49 2.09936 0.00004 0.00001 0.00009 0.00010 2.09947 A50 2.08713 -0.00003 -0.00005 -0.00005 -0.00010 2.08703 A51 2.09669 -0.00001 0.00004 -0.00004 -0.00000 2.09669 A52 2.08738 -0.00002 -0.00004 -0.00007 -0.00010 2.08728 A53 2.09793 -0.00001 0.00005 -0.00007 -0.00003 2.09790 A54 2.09787 0.00003 -0.00001 0.00014 0.00013 2.09800 A55 2.09759 0.00002 -0.00000 0.00004 0.00003 2.09763 A56 2.09723 0.00002 0.00002 0.00009 0.00012 2.09735 A57 2.08836 -0.00004 -0.00002 -0.00013 -0.00015 2.08820 A58 2.10747 0.00004 0.00005 0.00006 0.00011 2.10758 A59 2.08131 0.00000 0.00003 0.00007 0.00011 2.08141 A60 2.09440 -0.00004 -0.00009 -0.00014 -0.00022 2.09418 A61 1.69865 0.00001 -0.00013 -0.00027 -0.00039 1.69826 A62 2.25642 0.00030 0.00002 0.00114 0.00115 2.25757 A63 2.32808 -0.00031 0.00010 -0.00088 -0.00079 2.32729 A64 2.12906 -0.00001 0.00023 -0.00024 -0.00001 2.12905 A65 2.08961 -0.00001 -0.00020 0.00005 -0.00015 2.08946 A66 2.06452 0.00002 -0.00003 0.00019 0.00015 2.06468 A67 2.10461 -0.00001 0.00002 -0.00011 -0.00009 2.10452 A68 2.08858 -0.00003 0.00004 -0.00013 -0.00008 2.08850 A69 2.08999 0.00004 -0.00006 0.00023 0.00017 2.09016 A70 2.10374 -0.00000 0.00002 -0.00002 -0.00000 2.10373 A71 2.08251 0.00002 -0.00002 0.00011 0.00009 2.08260 A72 2.09695 -0.00002 -0.00000 -0.00009 -0.00009 2.09685 A73 2.08335 0.00000 -0.00005 0.00007 0.00002 2.08337 A74 2.10071 -0.00001 0.00002 -0.00011 -0.00009 2.10062 A75 2.09912 0.00001 0.00003 0.00004 0.00008 2.09920 A76 2.09777 0.00001 0.00001 -0.00001 -0.00000 2.09777 A77 2.09886 -0.00001 0.00003 -0.00000 0.00003 2.09889 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2.21564 -0.00001 0.00086 -0.00014 0.00072 2.21636 D17 3.11339 -0.00004 -0.00141 -0.00043 -0.00185 3.11154 D18 -0.01910 0.00007 -0.00040 0.00065 0.00024 -0.01886 D19 -2.55127 -0.00003 0.00998 -0.00050 0.00948 -2.54178 D20 0.69682 0.00000 0.00766 -0.00019 0.00748 0.70430 D21 -0.11482 0.00006 0.00959 -0.00025 0.00935 -0.10548 D22 3.13326 0.00008 0.00727 0.00006 0.00734 3.14060 D23 1.83684 -0.00005 0.01049 -0.00167 0.00881 1.84565 D24 -1.19826 -0.00002 0.00817 -0.00135 0.00681 -1.19145 D25 0.02017 0.00001 0.00072 -0.00153 -0.00081 0.01935 D26 -3.06554 0.00006 -0.00037 0.00082 0.00044 -3.06510 D27 -3.12307 0.00009 0.00090 0.00019 0.00109 -3.12198 D28 0.07441 0.00014 -0.00018 0.00254 0.00234 0.07675 D29 -2.54550 0.00019 0.00362 0.00478 0.00840 -2.53710 D30 0.58628 0.00015 0.00383 0.00411 0.00794 0.59423 D31 0.59798 0.00009 0.00341 0.00280 0.00621 0.60419 D32 -2.55342 0.00006 0.00362 0.00213 0.00576 -2.54766 D33 -1.09872 -0.00003 -0.00043 0.00133 0.00090 -1.09782 D34 0.59231 -0.00000 -0.00067 0.00099 0.00033 0.59265 D35 2.82861 0.00002 -0.00053 0.00157 0.00104 2.82965 D36 1.98988 -0.00008 0.00061 -0.00093 -0.00033 1.98955 D37 -2.60227 -0.00004 0.00037 -0.00126 -0.00090 -2.60317 D38 -0.36598 -0.00002 0.00051 -0.00069 -0.00019 -0.36616 D39 1.09588 -0.00002 0.00020 -0.00192 -0.00172 1.09416 D40 -2.04920 0.00000 0.00033 -0.00130 -0.00097 -2.05017 D41 -1.98254 0.00003 -0.00103 0.00073 -0.00029 -1.98283 D42 1.15557 0.00004 -0.00090 0.00135 0.00045 1.15602 D43 1.07944 -0.00005 -0.00057 -0.00049 -0.00105 1.07839 D44 -2.02365 -0.00006 -0.00144 -0.00139 -0.00281 -2.02646 D45 -0.60671 -0.00009 -0.00073 -0.00076 -0.00149 -0.60820 D46 2.57339 -0.00009 -0.00160 -0.00166 -0.00325 2.57014 D47 -2.85070 -0.00010 -0.00078 -0.00028 -0.00107 -2.85176 D48 0.32940 -0.00011 -0.00165 -0.00118 -0.00282 0.32658 D49 -0.94357 0.00007 0.00042 0.00058 0.00100 -0.94257 D50 2.18833 -0.00004 -0.00065 -0.00055 -0.00121 2.18712 D51 0.93452 0.00015 0.00048 0.00130 0.00178 0.93630 D52 -2.21677 0.00004 -0.00060 0.00017 -0.00043 -2.21720 D53 -3.14005 0.00010 0.00061 0.00008 0.00069 -3.13936 D54 -0.00815 -0.00000 -0.00046 -0.00106 -0.00152 -0.00967 D55 -1.98080 -0.00000 0.00078 0.00001 0.00078 -1.98002 D56 1.15939 -0.00004 0.00049 -0.00070 -0.00021 1.15918 D57 2.03040 -0.00000 0.00079 -0.00044 0.00035 2.03076 D58 -1.11259 -0.00004 0.00050 -0.00114 -0.00064 -1.11323 D59 0.01763 0.00000 0.00091 0.00075 0.00166 0.01929 D60 -3.12537 -0.00004 0.00062 0.00005 0.00067 -3.12470 D61 0.00859 0.00000 0.00072 -0.00011 0.00062 0.00920 D62 -3.10973 -0.00001 0.00061 0.00026 0.00087 -3.10887 D63 3.11074 0.00000 0.00161 0.00077 0.00240 3.11314 D64 -0.00757 -0.00001 0.00149 0.00114 0.00265 -0.00493 D65 -1.12125 -0.00001 -0.00187 0.00121 -0.00066 -1.12191 D66 2.02873 -0.00002 -0.00171 0.00058 -0.00113 2.02760 D67 2.06559 -0.00001 -0.00289 0.00017 -0.00272 2.06287 D68 -1.06762 -0.00002 -0.00273 -0.00045 -0.00318 -1.07080 D69 -1.03931 -0.00003 -0.00736 0.00099 -0.00638 -1.04569 D70 2.13096 -0.00005 -0.00787 0.00092 -0.00696 2.12400 D71 2.07466 -0.00002 -0.00723 0.00056 -0.00667 2.06799 D72 -1.03826 -0.00003 -0.00775 0.00049 -0.00725 -1.04551 D73 -3.12009 -0.00001 -0.00045 -0.00006 -0.00051 -3.12060 D74 -0.00005 -0.00005 0.00024 -0.00111 -0.00087 -0.00091 D75 -0.00660 0.00001 0.00006 0.00001 0.00007 -0.00653 D76 3.11344 -0.00003 0.00075 -0.00104 -0.00029 3.11316 D77 3.12379 0.00002 0.00027 0.00042 0.00069 3.12449 D78 -0.02385 0.00002 0.00020 0.00045 0.00065 -0.02320 D79 0.01008 0.00000 -0.00022 0.00036 0.00013 0.01021 D80 -3.13756 0.00000 -0.00029 0.00038 0.00009 -3.13747 D81 -0.00181 -0.00002 0.00015 -0.00045 -0.00030 -0.00211 D82 3.13584 0.00000 0.00013 0.00009 0.00022 3.13606 D83 -3.12184 0.00002 -0.00054 0.00059 0.00005 -3.12179 D84 0.01581 0.00004 -0.00056 0.00114 0.00058 0.01639 D85 0.00688 0.00002 -0.00020 0.00053 0.00033 0.00721 D86 -3.13818 0.00003 -0.00020 0.00073 0.00054 -3.13765 D87 -3.13075 -0.00001 -0.00018 -0.00002 -0.00020 -3.13095 D88 0.00737 0.00001 -0.00018 0.00019 0.00001 0.00738 D89 -0.00341 -0.00000 0.00004 -0.00016 -0.00012 -0.00354 D90 3.13718 0.00001 -0.00002 0.00002 0.00000 3.13719 D91 -3.14153 -0.00002 0.00003 -0.00037 -0.00034 3.14131 D92 -0.00094 -0.00001 -0.00002 -0.00018 -0.00021 -0.00115 D93 -0.00517 -0.00001 0.00018 -0.00028 -0.00011 -0.00528 D94 -3.14066 -0.00001 0.00025 -0.00031 -0.00006 -3.14073 D95 3.13741 -0.00002 0.00023 -0.00047 -0.00024 3.13717 D96 0.00192 -0.00002 0.00030 -0.00049 -0.00019 0.00173 D97 -3.12679 0.00001 0.00012 -0.00007 0.00005 -3.12674 D98 0.01438 -0.00004 -0.00011 -0.00077 -0.00088 0.01350 D99 0.00655 0.00002 -0.00004 0.00055 0.00051 0.00706 D100 -3.13547 -0.00003 -0.00027 -0.00015 -0.00042 -3.13589 D101 3.13204 -0.00000 -0.00009 0.00016 0.00008 3.13211 D102 -0.00544 -0.00001 -0.00030 0.00037 0.00007 -0.00537 D103 -0.00140 -0.00001 0.00007 -0.00045 -0.00037 -0.00177 D104 -3.13887 -0.00001 -0.00014 -0.00024 -0.00038 -3.13926 D105 -0.00744 -0.00002 -0.00003 -0.00037 -0.00039 -0.00783 D106 3.13589 -0.00002 -0.00010 -0.00027 -0.00037 3.13552 D107 3.13458 0.00003 0.00020 0.00034 0.00054 3.13512 D108 -0.00527 0.00003 0.00013 0.00043 0.00056 -0.00471 D109 0.00304 0.00001 0.00006 0.00007 0.00013 0.00317 D110 -3.13859 0.00001 0.00003 0.00017 0.00020 -3.13839 D111 -3.14031 0.00001 0.00014 -0.00003 0.00011 -3.14019 D112 0.00126 0.00001 0.00010 0.00008 0.00018 0.00144 D113 0.00210 0.00000 -0.00003 0.00003 0.00000 0.00210 D114 3.14121 0.00001 0.00002 0.00022 0.00024 3.14145 D115 -3.13946 -0.00000 0.00001 -0.00007 -0.00007 -3.13953 D116 -0.00035 0.00001 0.00006 0.00011 0.00017 -0.00018 D117 -0.00290 -0.00000 -0.00004 0.00016 0.00012 -0.00278 D118 3.13454 0.00000 0.00018 -0.00005 0.00013 3.13467 D119 3.14116 -0.00001 -0.00009 -0.00002 -0.00011 3.14105 D120 -0.00458 -0.00000 0.00013 -0.00023 -0.00010 -0.00468 D121 3.14133 -0.00004 -0.00049 -0.00062 -0.00110 3.14022 D122 -0.00022 -0.00007 -0.00072 -0.00119 -0.00190 -0.00213 D123 0.00112 0.00000 -0.00020 0.00007 -0.00013 0.00099 D124 -3.14043 -0.00003 -0.00043 -0.00050 -0.00093 -3.14136 D125 -3.14074 0.00003 0.00044 0.00048 0.00092 -3.13982 D126 0.00102 0.00002 0.00038 0.00038 0.00077 0.00179 D127 -0.00050 -0.00000 0.00017 -0.00020 -0.00003 -0.00053 D128 3.14126 -0.00002 0.00011 -0.00029 -0.00019 3.14108 D129 -0.00071 0.00000 0.00010 -0.00005 0.00005 -0.00066 D130 3.14067 -0.00000 0.00009 -0.00003 0.00006 3.14073 D131 3.14084 0.00003 0.00033 0.00053 0.00085 -3.14149 D132 -0.00096 0.00003 0.00032 0.00054 0.00086 -0.00010 D133 -0.00034 0.00000 0.00004 0.00014 0.00018 -0.00016 D134 3.14100 0.00001 -0.00001 0.00029 0.00028 3.14128 D135 3.14146 0.00000 0.00005 0.00012 0.00017 -3.14155 D136 -0.00038 0.00001 -0.00000 0.00028 0.00028 -0.00010 D137 0.00096 -0.00001 -0.00008 -0.00026 -0.00034 0.00062 D138 -3.14089 0.00000 -0.00009 -0.00008 -0.00017 -3.14105 D139 -3.14039 -0.00001 -0.00002 -0.00041 -0.00044 -3.14083 D140 0.00095 -0.00001 -0.00004 -0.00023 -0.00027 0.00068 D141 -0.00054 0.00001 -0.00003 0.00030 0.00027 -0.00027 D142 3.14089 0.00003 0.00003 0.00039 0.00042 3.14130 D143 3.14131 0.00000 -0.00002 0.00012 0.00010 3.14140 D144 -0.00046 0.00002 0.00004 0.00021 0.00025 -0.00021 D145 -3.14025 0.00002 0.00005 0.00072 0.00076 -3.13948 D146 -0.00334 0.00002 0.00011 0.00051 0.00062 -0.00272 D147 0.00472 0.00000 -0.00007 0.00011 0.00004 0.00476 D148 -3.14155 0.00000 -0.00001 -0.00009 -0.00011 3.14153 D149 3.13469 -0.00003 -0.00008 -0.00080 -0.00089 3.13380 D150 -0.00442 -0.00001 -0.00021 -0.00057 -0.00078 -0.00520 D151 -0.01034 -0.00001 0.00004 -0.00019 -0.00015 -0.01049 D152 3.13374 0.00000 -0.00009 0.00004 -0.00005 3.13369 D153 0.00214 0.00000 0.00008 -0.00002 0.00006 0.00220 D154 -3.14123 0.00000 0.00012 0.00002 0.00014 -3.14109 D155 -3.13473 0.00000 0.00002 0.00018 0.00020 -3.13452 D156 0.00509 0.00001 0.00006 0.00022 0.00028 0.00537 D157 -0.00350 -0.00000 -0.00005 0.00001 -0.00004 -0.00354 D158 3.13975 -0.00001 -0.00002 -0.00018 -0.00020 3.13955 D159 3.13988 -0.00000 -0.00009 -0.00003 -0.00012 3.13976 D160 -0.00005 -0.00001 -0.00006 -0.00022 -0.00028 -0.00034 D161 -0.00210 -0.00000 0.00002 -0.00009 -0.00007 -0.00217 D162 -3.14032 -0.00001 -0.00007 -0.00017 -0.00024 -3.14056 D163 3.13783 0.00000 -0.00001 0.00010 0.00009 3.13792 D164 -0.00039 0.00000 -0.00010 0.00003 -0.00008 -0.00047 D165 0.00913 0.00001 -0.00001 0.00018 0.00017 0.00931 D166 -3.13495 -0.00000 0.00011 -0.00005 0.00006 -3.13489 D167 -3.13581 0.00001 0.00008 0.00026 0.00034 -3.13547 D168 0.00329 -0.00000 0.00021 0.00003 0.00023 0.00352 D169 -3.12584 -0.00002 0.00002 -0.00054 -0.00052 -3.12636 D170 0.02411 -0.00000 -0.00002 -0.00025 -0.00027 0.02384 D171 0.02526 0.00001 -0.00018 0.00010 -0.00008 0.02518 D172 -3.10798 0.00003 -0.00022 0.00039 0.00017 -3.10781 D173 3.11946 0.00002 0.00002 0.00049 0.00051 3.11997 D174 -0.04056 0.00001 0.00050 0.00003 0.00053 -0.04003 D175 -0.03161 -0.00002 0.00023 -0.00016 0.00007 -0.03154 D176 3.09155 -0.00003 0.00071 -0.00062 0.00009 3.09164 D177 -0.00366 -0.00000 0.00001 0.00003 0.00004 -0.00362 D178 -3.13869 -0.00000 0.00008 0.00004 0.00012 -3.13857 D179 3.12958 -0.00002 0.00005 -0.00025 -0.00020 3.12938 D180 -0.00545 -0.00002 0.00012 -0.00024 -0.00013 -0.00558 D181 -0.01238 -0.00001 0.00012 -0.00012 0.00000 -0.01238 D182 -3.14144 -0.00000 0.00005 -0.00014 -0.00009 -3.14154 D183 3.12261 -0.00001 0.00005 -0.00013 -0.00008 3.12253 D184 -0.00645 -0.00001 -0.00002 -0.00015 -0.00017 -0.00662 D185 0.00610 0.00001 -0.00007 0.00006 -0.00001 0.00609 D186 -3.12491 0.00001 -0.00028 0.00020 -0.00009 -3.12499 D187 3.13516 0.00000 0.00000 0.00008 0.00009 3.13524 D188 0.00415 0.00001 -0.00021 0.00022 0.00001 0.00417 D189 0.01638 0.00001 -0.00011 0.00009 -0.00003 0.01635 D190 -3.10686 0.00002 -0.00059 0.00054 -0.00005 -3.10691 D191 -3.13573 0.00000 0.00010 -0.00005 0.00005 -3.13568 D192 0.02421 0.00002 -0.00037 0.00040 0.00003 0.02424 D193 -3.06716 -0.00001 -0.00184 0.00015 -0.00164 -3.06880 D194 0.06973 -0.00003 -0.00216 0.00020 -0.00194 0.06780 D195 -0.03175 -0.00002 0.00045 -0.00009 0.00035 -0.03139 D196 3.10514 -0.00003 0.00012 -0.00005 0.00006 3.10520 D197 3.07098 -0.00002 0.00187 -0.00038 0.00153 3.07251 D198 -0.06809 -0.00001 0.00162 -0.00015 0.00150 -0.06659 D199 0.02946 0.00001 -0.00033 -0.00007 -0.00041 0.02905 D200 -3.10961 0.00002 -0.00059 0.00016 -0.00044 -3.11005 D201 0.01278 0.00001 -0.00028 0.00022 -0.00005 0.01273 D202 -3.13486 0.00000 -0.00017 0.00010 -0.00007 -3.13492 D203 -3.12419 0.00003 0.00004 0.00018 0.00024 -3.12395 D204 0.01136 0.00002 0.00015 0.00006 0.00022 0.01158 D205 0.00956 0.00000 -0.00003 -0.00018 -0.00021 0.00935 D206 3.14130 -0.00000 0.00003 -0.00011 -0.00009 3.14121 D207 -3.12594 0.00001 -0.00014 -0.00005 -0.00019 -3.12612 D208 0.00580 0.00000 -0.00009 0.00001 -0.00007 0.00573 D209 -0.01192 -0.00001 0.00014 0.00001 0.00015 -0.01177 D210 3.12499 -0.00002 0.00027 -0.00018 0.00009 3.12508 D211 3.13951 0.00000 0.00009 -0.00005 0.00004 3.13955 D212 -0.00676 -0.00001 0.00022 -0.00025 -0.00003 -0.00679 D213 -0.00795 -0.00000 0.00004 0.00011 0.00016 -0.00779 D214 3.13113 -0.00001 0.00030 -0.00012 0.00019 3.13132 D215 3.13829 0.00001 -0.00008 0.00031 0.00022 3.13851 D216 -0.00582 -0.00000 0.00017 0.00008 0.00026 -0.00556 Item Value Threshold Converged? Maximum Force 0.000531 0.000450 NO RMS Force 0.000077 0.000300 YES Maximum Displacement 0.037372 0.001800 NO RMS Displacement 0.007053 0.001200 NO Predicted change in Energy=-7.013285D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C43H30O Framework group C1[X(C43H30O)] Deg. of freedom 216 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 -1.245416 0.050386 0.764740 2 6 0 -0.801958 -1.212277 -0.023999 3 6 0 0.555902 -1.280429 0.014747 4 6 0 1.103705 -0.084975 0.854504 5 6 0 0.699395 1.218233 0.110481 6 6 0 -0.653747 1.292252 0.052065 7 6 0 -1.408869 2.379852 -0.619953 8 6 0 -2.263329 2.110438 -1.701786 9 6 0 -2.949995 3.140901 -2.343615 10 6 0 -2.798121 4.460805 -1.915171 11 6 0 -1.947160 4.743253 -0.844985 12 6 0 -1.256935 3.713948 -0.205621 13 1 0 -0.596727 3.937461 0.626747 14 1 0 -1.818368 5.767723 -0.505893 15 1 0 -3.336179 5.262817 -2.413237 16 1 0 -3.602287 2.911261 -3.182107 17 1 0 -2.374577 1.090097 -2.055102 18 6 0 1.660144 2.182507 -0.476339 19 6 0 2.556532 2.902356 0.331267 20 6 0 3.442629 3.819076 -0.232707 21 6 0 3.456695 4.027164 -1.613457 22 6 0 2.574849 3.314107 -2.426926 23 6 0 1.683336 2.401135 -1.863496 24 1 0 0.994146 1.852761 -2.498797 25 1 0 2.577686 3.468802 -3.502743 26 1 0 4.150106 4.739961 -2.051861 27 1 0 4.124611 4.370543 0.409090 28 1 0 2.556099 2.742019 1.405106 29 6 0 -0.099344 -0.058598 1.844522 30 8 0 -0.183187 -0.113755 3.037831 31 6 0 2.522997 -0.188845 1.371105 32 6 0 2.810006 -0.287530 2.741251 33 6 0 4.131391 -0.383647 3.185707 34 6 0 5.186811 -0.383876 2.274864 35 6 0 4.912754 -0.287141 0.909300 36 6 0 3.596047 -0.190661 0.463967 37 1 0 3.399712 -0.115894 -0.600569 38 1 0 5.724401 -0.286481 0.186569 39 1 0 6.213578 -0.458490 2.623808 40 1 0 4.330409 -0.458347 4.251800 41 1 0 1.999813 -0.288430 3.459826 42 6 0 1.429926 -2.260085 -0.671972 43 6 0 1.449414 -2.316381 -2.075757 44 6 0 2.263049 -3.232770 -2.741557 45 6 0 3.070009 -4.111311 -2.016464 46 6 0 3.060577 -4.063882 -0.620955 47 6 0 2.252792 -3.143653 0.046514 48 1 0 2.255812 -3.108873 1.131650 49 1 0 3.686113 -4.743165 -0.047933 50 1 0 3.702760 -4.826849 -2.534753 51 1 0 2.264453 -3.260508 -3.828093 52 1 0 0.817400 -1.638186 -2.641721 53 6 0 -1.735758 -2.148760 -0.685601 54 6 0 -1.464720 -3.529473 -0.745063 55 6 0 -2.338576 -4.405259 -1.385097 56 6 0 -3.508627 -3.927990 -1.979403 57 6 0 -3.802220 -2.565622 -1.913187 58 6 0 -2.932142 -1.689425 -1.266457 59 1 0 -3.193580 -0.639832 -1.197364 60 1 0 -4.716580 -2.181275 -2.357433 61 1 0 -4.189399 -4.612507 -2.478312 62 1 0 -2.105918 -5.466556 -1.413466 63 1 0 -0.566563 -3.918247 -0.279017 64 6 0 -2.619351 0.058474 1.403970 65 6 0 -3.419578 1.203047 1.517915 66 6 0 -4.640610 1.160260 2.195557 67 6 0 -5.081815 -0.021653 2.786759 68 6 0 -4.282872 -1.163359 2.704085 69 6 0 -3.067672 -1.119768 2.025887 70 1 0 -2.455985 -2.015233 1.980722 71 1 0 -4.602375 -2.090832 3.171934 72 1 0 -6.031881 -0.052440 3.313703 73 1 0 -5.242768 2.062767 2.262267 74 1 0 -3.099280 2.141050 1.084681 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0958298 0.0817488 0.0622054 Standard basis: 6-31G(d) (6D, 7F) There are 720 symmetry adapted cartesian basis functions of A symmetry. There are 720 symmetry adapted basis functions of A symmetry. 720 basis functions, 1352 primitive gaussians, 720 cartesian basis functions 148 alpha electrons 148 beta electrons nuclear repulsion energy 5100.7650446194 Hartrees. NAtoms= 74 NActive= 74 NUniq= 74 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T 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= 720 RedAO= T EigKep= 3.03D-04 NBF= 720 NBsUse= 720 1.00D-06 EigRej= -1.00D+00 NBFU= 720 Initial guess from the checkpoint file: "/scratch/webmo-5066/610412/Gau-6467.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000151 -0.000057 0.000811 Ang= -0.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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= 2001 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1731.81693169 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=T 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 -0.000050186 -0.000205792 0.000136134 2 6 -0.000137479 -0.000081341 -0.000151681 3 6 0.000227760 0.000081128 0.000019458 4 6 -0.000100057 0.000123035 0.000099346 5 6 0.000198622 -0.000101951 0.000013331 6 6 -0.000064143 -0.000094412 -0.000082437 7 6 0.000084280 0.000200996 0.000033509 8 6 -0.000124763 0.000014006 0.000043615 9 6 0.000049823 -0.000034151 -0.000070381 10 6 -0.000048235 -0.000039605 0.000076798 11 6 0.000054380 0.000054613 0.000056083 12 6 -0.000051499 -0.000089547 -0.000055210 13 1 0.000007764 -0.000015131 0.000016053 14 1 -0.000006896 0.000011297 -0.000000508 15 1 0.000001917 0.000020526 -0.000020309 16 1 -0.000001701 0.000018616 0.000017151 17 1 0.000066018 -0.000059952 -0.000072236 18 6 -0.000098078 0.000117921 -0.000021899 19 6 0.000066850 0.000045016 0.000031458 20 6 -0.000025792 -0.000037646 -0.000004341 21 6 0.000002342 0.000000088 0.000002844 22 6 -0.000015646 0.000034661 -0.000011053 23 6 0.000029313 -0.000106915 -0.000036733 24 1 0.000011116 0.000001052 0.000000914 25 1 -0.000007838 0.000008503 0.000010258 26 1 0.000003792 0.000010601 -0.000002028 27 1 -0.000000437 0.000006647 0.000007395 28 1 -0.000010317 -0.000031364 -0.000033492 29 6 -0.000034186 0.000222855 -0.000097416 30 8 0.000093964 -0.000123453 0.000044302 31 6 0.000018562 -0.000078775 0.000004219 32 6 0.000003913 0.000062220 0.000054238 33 6 0.000001272 -0.000000277 0.000003728 34 6 -0.000017216 -0.000026669 -0.000006251 35 6 0.000007975 0.000029800 0.000001426 36 6 -0.000005087 0.000002724 0.000000748 37 1 -0.000003414 0.000026825 0.000010338 38 1 0.000004618 0.000004034 -0.000011985 39 1 -0.000002945 0.000007731 0.000008336 40 1 0.000008552 -0.000002934 0.000010326 41 1 0.000016842 -0.000043946 -0.000025920 42 6 -0.000055477 -0.000082373 -0.000155630 43 6 0.000000352 -0.000000707 0.000081660 44 6 -0.000016337 0.000008610 -0.000018247 45 6 0.000017093 0.000043405 -0.000030286 46 6 -0.000013274 -0.000063372 0.000043619 47 6 0.000028027 0.000030367 0.000023665 48 1 0.000002551 -0.000012256 0.000019030 49 1 -0.000001786 0.000008251 -0.000012008 50 1 -0.000008876 0.000000037 0.000003640 51 1 0.000001753 0.000001450 -0.000012008 52 1 0.000008795 0.000009577 -0.000009226 53 6 0.000107099 0.000062195 0.000006068 54 6 -0.000014346 0.000060532 -0.000047281 55 6 -0.000051760 -0.000013309 0.000003801 56 6 0.000035078 0.000023697 -0.000007743 57 6 0.000023607 0.000009817 -0.000008377 58 6 -0.000099460 -0.000042621 0.000081172 59 1 -0.000021646 0.000044580 0.000021693 60 1 0.000008389 0.000004280 -0.000004741 61 1 0.000003796 -0.000005540 0.000005491 62 1 0.000007877 -0.000000522 -0.000007537 63 1 -0.000009916 -0.000000915 0.000003695 64 6 -0.000091270 -0.000059730 0.000043504 65 6 0.000063437 -0.000062624 0.000000562 66 6 -0.000056029 0.000074891 0.000015187 67 6 0.000029204 -0.000058848 -0.000053507 68 6 0.000025042 -0.000022346 0.000020367 69 6 -0.000069568 0.000067486 0.000027497 70 1 0.000008919 -0.000029760 -0.000023100 71 1 0.000002295 0.000003299 -0.000015677 72 1 -0.000003783 -0.000002817 -0.000000175 73 1 -0.000000706 -0.000004598 0.000004042 74 1 -0.000012839 0.000078831 0.000002725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227760 RMS 0.000056816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000188064 RMS 0.000034445 Search for a local minimum. Step number 31 out of a maximum of 442 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 19 24 25 26 27 28 29 30 31 DE= -7.64D-06 DEPred=-7.01D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.10D-02 DXNew= 1.0369D+00 9.2884D-02 Trust test= 1.09D+00 RLast= 3.10D-02 DXMaxT set to 6.17D-01 ITU= 1 1 -1 1 1 -1 1 -1 1 0 0 -1 -1 0 0 1 1 1 1 1 ITU= 1 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00289 0.00524 0.00791 0.00883 0.01290 Eigenvalues --- 0.01451 0.01606 0.01685 0.01797 0.01810 Eigenvalues --- 0.01967 0.02139 0.02239 0.02550 0.02619 Eigenvalues --- 0.02702 0.02755 0.02770 0.02776 0.02786 Eigenvalues --- 0.02796 0.02796 0.02802 0.02806 0.02810 Eigenvalues --- 0.02812 0.02814 0.02820 0.02822 0.02822 Eigenvalues --- 0.02828 0.02833 0.02836 0.02841 0.02843 Eigenvalues --- 0.02844 0.02847 0.02849 0.02855 0.02862 Eigenvalues --- 0.02863 0.02863 0.02864 0.02864 0.02865 Eigenvalues --- 0.02866 0.02866 0.02867 0.02867 0.02868 Eigenvalues --- 0.02870 0.02871 0.02872 0.02873 0.02875 Eigenvalues --- 0.02876 0.02877 0.02878 0.02879 0.02879 Eigenvalues --- 0.02887 0.02888 0.02892 0.02942 0.02953 Eigenvalues --- 0.03498 0.03878 0.04611 0.05173 0.06884 Eigenvalues --- 0.08238 0.10507 0.11186 0.14930 0.15624 Eigenvalues --- 0.15841 0.15850 0.15919 0.15966 0.15983 Eigenvalues --- 0.15990 0.15997 0.15998 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16002 0.16006 0.16019 0.16020 Eigenvalues --- 0.16025 0.16039 0.16070 0.16094 0.16237 Eigenvalues --- 0.20396 0.21398 0.21643 0.21884 0.21972 Eigenvalues --- 0.21995 0.21997 0.22000 0.22000 0.22003 Eigenvalues --- 0.22005 0.22009 0.22021 0.22038 0.22228 Eigenvalues --- 0.23410 0.23483 0.23514 0.23606 0.23861 Eigenvalues --- 0.24360 0.24542 0.24821 0.24988 0.25252 Eigenvalues --- 0.25383 0.25689 0.26109 0.26450 0.27183 Eigenvalues --- 0.28243 0.28920 0.30130 0.31093 0.32409 Eigenvalues --- 0.33088 0.33167 0.33188 0.33204 0.33222 Eigenvalues --- 0.33224 0.33231 0.33235 0.33236 0.33242 Eigenvalues --- 0.33259 0.33275 0.33284 0.33293 0.33298 Eigenvalues --- 0.33300 0.33308 0.33314 0.33319 0.33336 Eigenvalues --- 0.33346 0.33367 0.33380 0.33407 0.33538 Eigenvalues --- 0.33731 0.33996 0.34252 0.34899 0.35217 Eigenvalues --- 0.38358 0.40228 0.43338 0.45925 0.49074 Eigenvalues --- 0.49692 0.50190 0.50236 0.50271 0.50283 Eigenvalues --- 0.50370 0.50401 0.50528 0.50543 0.50748 Eigenvalues --- 0.51063 0.51839 0.52939 0.53741 0.54343 Eigenvalues --- 0.54805 0.54970 0.55560 0.55644 0.55863 Eigenvalues --- 0.55957 0.56188 0.56399 0.56411 0.56446 Eigenvalues --- 0.56473 0.56500 0.56550 0.56654 0.56671 Eigenvalues --- 0.56735 0.56748 0.56832 0.56984 0.57008 Eigenvalues --- 0.57018 0.57117 0.57166 0.57709 0.58671 Eigenvalues --- 1.00543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-6.52322144D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.51680 -0.50543 0.24348 -0.35198 -0.06424 RFO-DIIS coefs: 0.33922 -0.34664 0.16616 0.08345 -0.08082 Iteration 1 RMS(Cart)= 0.01233706 RMS(Int)= 0.00004072 Iteration 2 RMS(Cart)= 0.00007171 RMS(Int)= 0.00000360 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93552 -0.00008 -0.00076 -0.00028 -0.00104 2.93448 R2 2.92768 0.00004 0.00042 -0.00008 0.00034 2.92802 R3 2.98271 0.00015 0.00123 0.00012 0.00135 2.98406 R4 2.86365 0.00007 0.00120 -0.00062 0.00058 2.86423 R5 2.57026 0.00013 0.00008 -0.00006 0.00002 2.57028 R6 2.79443 0.00002 -0.00018 0.00008 -0.00009 2.79434 R7 2.94845 -0.00010 -0.00109 0.00003 -0.00106 2.94739 R8 2.79988 -0.00006 -0.00030 0.00007 -0.00023 2.79965 R9 2.93692 0.00010 -0.00024 0.00061 0.00036 2.93729 R10 2.94468 0.00001 0.00039 0.00047 0.00087 2.94554 R11 2.86096 0.00004 -0.00038 0.00052 0.00015 2.86110 R12 2.56327 0.00011 0.00063 -0.00041 0.00022 2.56349 R13 2.80115 -0.00005 -0.00009 0.00000 -0.00008 2.80106 R14 2.80590 -0.00008 0.00002 0.00005 0.00007 2.80597 R15 2.65441 0.00006 0.00004 0.00002 0.00005 2.65446 R16 2.65543 -0.00001 -0.00029 0.00015 -0.00014 2.65529 R17 2.63568 -0.00000 0.00008 0.00003 0.00011 2.63579 R18 2.05129 -0.00010 -0.00024 0.00011 -0.00013 2.05116 R19 2.63803 -0.00007 -0.00022 0.00001 -0.00022 2.63781 R20 2.05389 -0.00000 -0.00004 0.00003 -0.00001 2.05388 R21 2.63832 0.00002 0.00001 0.00009 0.00010 2.63843 R22 2.05346 -0.00000 -0.00002 0.00002 -0.00000 2.05346 R23 2.63525 -0.00008 -0.00021 -0.00000 -0.00022 2.63503 R24 2.05373 -0.00000 -0.00005 0.00005 -0.00000 2.05373 R25 2.05161 -0.00001 -0.00003 0.00001 -0.00002 2.05159 R26 2.65500 0.00004 -0.00002 0.00010 0.00007 2.65507 R27 2.65407 0.00006 0.00006 0.00006 0.00011 2.65418 R28 2.63453 -0.00000 -0.00009 0.00007 -0.00002 2.63451 R29 2.05176 -0.00002 -0.00006 -0.00004 -0.00010 2.05166 R30 2.63884 -0.00002 -0.00009 0.00001 -0.00008 2.63876 R31 2.05374 -0.00000 -0.00003 0.00003 0.00000 2.05374 R32 2.63739 -0.00001 -0.00014 0.00006 -0.00009 2.63731 R33 2.05372 -0.00000 -0.00004 0.00003 -0.00001 2.05371 R34 2.63599 -0.00004 -0.00008 -0.00001 -0.00009 2.63590 R35 2.05392 -0.00000 -0.00004 0.00003 -0.00001 2.05391 R36 2.05216 -0.00001 -0.00011 0.00007 -0.00004 2.05212 R37 2.26299 -0.00012 -0.00008 -0.00011 -0.00019 2.26280 R38 2.65196 0.00002 -0.00009 0.00014 0.00005 2.65202 R39 2.65528 -0.00002 -0.00015 0.00006 -0.00009 2.65519 R40 2.64078 0.00000 -0.00008 0.00006 -0.00003 2.64075 R41 2.04646 -0.00003 -0.00001 -0.00007 -0.00009 2.04638 R42 2.63449 -0.00002 -0.00005 0.00001 -0.00004 2.63445 R43 2.05428 -0.00000 -0.00005 0.00004 -0.00000 2.05428 R44 2.63834 -0.00003 -0.00015 0.00002 -0.00012 2.63821 R45 2.05414 0.00000 -0.00001 0.00002 0.00001 2.05415 R46 2.63300 0.00001 -0.00001 0.00002 0.00001 2.63301 R47 2.05373 -0.00000 -0.00006 0.00004 -0.00001 2.05372 R48 2.05048 -0.00002 -0.00006 -0.00001 -0.00007 2.05041 R49 2.65516 0.00000 -0.00004 0.00005 0.00001 2.65516 R50 2.65506 0.00005 0.00006 0.00008 0.00014 2.65520 R51 2.63551 -0.00004 -0.00016 0.00004 -0.00013 2.63539 R52 2.05251 -0.00001 -0.00007 0.00007 -0.00000 2.05251 R53 2.63803 -0.00001 -0.00009 0.00005 -0.00005 2.63799 R54 2.05393 -0.00001 -0.00004 0.00003 -0.00001 2.05391 R55 2.63871 -0.00005 -0.00021 0.00004 -0.00017 2.63854 R56 2.05363 0.00000 -0.00002 0.00003 0.00001 2.05364 R57 2.63537 0.00001 0.00001 0.00002 0.00004 2.63541 R58 2.05370 -0.00000 -0.00003 0.00004 0.00001 2.05371 R59 2.05167 -0.00002 -0.00012 0.00005 -0.00007 2.05160 R60 2.66134 -0.00000 -0.00029 0.00008 -0.00021 2.66113 R61 2.65889 0.00005 0.00008 -0.00003 0.00005 2.65894 R62 2.63227 0.00001 -0.00001 0.00007 0.00006 2.63232 R63 2.04844 -0.00001 -0.00008 0.00012 0.00004 2.04848 R64 2.63886 -0.00006 -0.00018 0.00002 -0.00016 2.63870 R65 2.05389 -0.00001 -0.00005 0.00003 -0.00002 2.05387 R66 2.63658 -0.00002 -0.00012 0.00011 -0.00001 2.63656 R67 2.05357 0.00000 -0.00001 0.00003 0.00002 2.05359 R68 2.63413 -0.00004 -0.00009 -0.00004 -0.00013 2.63400 R69 2.05375 -0.00001 -0.00004 0.00002 -0.00002 2.05373 R70 2.04821 -0.00003 -0.00013 0.00025 0.00012 2.04833 R71 2.64791 -0.00000 -0.00012 -0.00002 -0.00014 2.64777 R72 2.65641 0.00003 0.00020 0.00006 0.00025 2.65666 R73 2.64018 0.00003 0.00012 0.00005 0.00017 2.64035 R74 2.04417 -0.00007 -0.00092 0.00046 -0.00046 2.04371 R75 2.63283 -0.00008 -0.00037 0.00005 -0.00032 2.63251 R76 2.05413 -0.00000 -0.00002 0.00003 0.00001 2.05413 R77 2.63794 0.00001 -0.00005 0.00012 0.00007 2.63801 R78 2.05385 0.00000 0.00001 0.00001 0.00002 2.05386 R79 2.63111 -0.00002 -0.00011 -0.00006 -0.00018 2.63093 R80 2.05379 -0.00001 -0.00005 0.00003 -0.00002 2.05376 R81 2.05108 -0.00002 -0.00025 0.00019 -0.00005 2.05102 A1 1.88490 0.00009 0.00049 0.00043 0.00092 1.88582 A2 1.65484 -0.00004 0.00020 -0.00013 0.00007 1.65491 A3 2.06843 -0.00005 -0.00212 -0.00028 -0.00240 2.06603 A4 1.66367 -0.00003 -0.00142 0.00029 -0.00113 1.66254 A5 2.13652 -0.00002 0.00173 -0.00021 0.00152 2.13803 A6 1.94994 0.00004 0.00096 0.00002 0.00099 1.95093 A7 1.88732 -0.00001 0.00042 0.00008 0.00050 1.88782 A8 2.16719 0.00012 -0.00010 0.00001 -0.00009 2.16710 A9 2.22868 -0.00011 -0.00034 -0.00008 -0.00042 2.22826 A10 1.90441 0.00003 0.00013 -0.00010 0.00003 1.90444 A11 2.22541 -0.00009 -0.00089 -0.00051 -0.00139 2.22402 A12 2.15190 0.00006 0.00073 0.00060 0.00134 2.15324 A13 1.86866 0.00005 0.00070 -0.00004 0.00066 1.86932 A14 1.65475 -0.00001 0.00056 0.00011 0.00068 1.65543 A15 2.04905 -0.00004 -0.00013 -0.00054 -0.00067 2.04839 A16 1.66003 -0.00002 -0.00072 -0.00018 -0.00091 1.65912 A17 2.05417 -0.00001 -0.00038 0.00033 -0.00005 2.05412 A18 2.10382 0.00003 0.00009 0.00035 0.00044 2.10426 A19 1.90275 -0.00002 -0.00014 0.00005 -0.00009 1.90267 A20 2.17292 0.00007 0.00019 0.00041 0.00061 2.17354 A21 2.20686 -0.00005 0.00006 -0.00047 -0.00040 2.20646 A22 1.89381 0.00001 0.00027 -0.00003 0.00024 1.89405 A23 2.21570 -0.00003 0.00006 -0.00006 0.00002 2.21572 A24 2.17341 0.00002 -0.00034 0.00010 -0.00022 2.17318 A25 2.11466 0.00005 -0.00059 -0.00014 -0.00072 2.11394 A26 2.10248 0.00001 0.00058 0.00018 0.00076 2.10324 A27 2.06572 -0.00006 0.00000 -0.00004 -0.00003 2.06568 A28 2.10854 0.00002 0.00005 0.00001 0.00005 2.10859 A29 2.08669 0.00000 -0.00008 -0.00006 -0.00014 2.08655 A30 2.08775 -0.00002 0.00003 0.00005 0.00008 2.08783 A31 2.09874 0.00001 -0.00010 0.00002 -0.00009 2.09865 A32 2.08792 -0.00003 -0.00013 -0.00004 -0.00017 2.08775 A33 2.09652 0.00002 0.00024 0.00002 0.00025 2.09677 A34 2.08616 -0.00002 -0.00004 0.00002 -0.00002 2.08613 A35 2.09820 0.00003 0.00021 0.00003 0.00024 2.09845 A36 2.09882 -0.00001 -0.00017 -0.00005 -0.00022 2.09860 A37 2.09879 0.00002 0.00015 -0.00005 0.00011 2.09890 A38 2.09683 -0.00001 -0.00009 -0.00001 -0.00009 2.09673 A39 2.08757 -0.00002 -0.00007 0.00006 -0.00001 2.08755 A40 2.10838 0.00003 -0.00007 0.00004 -0.00003 2.10835 A41 2.07976 -0.00002 -0.00017 0.00009 -0.00008 2.07969 A42 2.09503 -0.00001 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3.10610 D197 3.07251 -0.00001 0.00276 -0.00007 0.00270 3.07521 D198 -0.06659 -0.00001 0.00284 -0.00013 0.00272 -0.06388 D199 0.02905 0.00000 -0.00128 0.00018 -0.00111 0.02794 D200 -3.11005 0.00000 -0.00121 0.00012 -0.00110 -3.11115 D201 0.01273 0.00000 -0.00029 0.00011 -0.00018 0.01255 D202 -3.13492 0.00000 -0.00012 0.00010 -0.00002 -3.13494 D203 -3.12395 0.00002 -0.00015 0.00002 -0.00013 -3.12408 D204 0.01158 0.00002 0.00001 0.00001 0.00003 0.01161 D205 0.00935 0.00000 -0.00049 0.00003 -0.00046 0.00889 D206 3.14121 -0.00000 -0.00005 -0.00004 -0.00008 3.14112 D207 -3.12612 0.00001 -0.00066 0.00003 -0.00062 -3.12675 D208 0.00573 0.00000 -0.00021 -0.00003 -0.00024 0.00549 D209 -0.01177 -0.00000 0.00038 -0.00006 0.00031 -0.01146 D210 3.12508 -0.00001 0.00045 -0.00011 0.00034 3.12542 D211 3.13955 -0.00000 -0.00007 0.00000 -0.00007 3.13948 D212 -0.00679 -0.00000 0.00001 -0.00005 -0.00003 -0.00682 D213 -0.00779 0.00000 0.00052 -0.00004 0.00048 -0.00730 D214 3.13132 -0.00000 0.00045 0.00002 0.00047 3.13180 D215 3.13851 0.00000 0.00045 0.00001 0.00046 3.13897 D216 -0.00556 0.00000 0.00037 0.00007 0.00044 -0.00512 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.068897 0.001800 NO RMS Displacement 0.012341 0.001200 NO Predicted change in Energy=-1.005788D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C43H30O Framework group C1[X(C43H30O)] Deg. of freedom 216 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 -1.244335 0.056033 0.762248 2 6 0 -0.805413 -1.207876 -0.025950 3 6 0 0.552215 -1.281085 0.012110 4 6 0 1.104686 -0.088680 0.852099 5 6 0 0.705537 1.217240 0.109644 6 6 0 -0.647421 1.296561 0.051231 7 6 0 -1.398044 2.389156 -0.617798 8 6 0 -2.244557 2.126870 -1.707636 9 6 0 -2.927804 3.161347 -2.346778 10 6 0 -2.780519 4.478055 -1.907413 11 6 0 -1.937262 4.753414 -0.829240 12 6 0 -1.250337 3.720278 -0.192757 13 1 0 -0.596170 3.938269 0.645811 14 1 0 -1.812162 5.775468 -0.481587 15 1 0 -3.316212 5.283304 -2.402795 16 1 0 -3.574053 2.936980 -3.191352 17 1 0 -2.351959 1.109099 -2.069244 18 6 0 1.669530 2.181287 -0.472094 19 6 0 2.564126 2.898349 0.340034 20 6 0 3.453118 3.815264 -0.219015 21 6 0 3.472289 4.026254 -1.599220 22 6 0 2.592342 3.316042 -2.417144 23 6 0 1.697811 2.403018 -1.858725 24 1 0 1.010385 1.856734 -2.497692 25 1 0 2.599072 3.472736 -3.492652 26 1 0 4.168147 4.739115 -2.033613 27 1 0 4.133452 4.364609 0.426341 28 1 0 2.559348 2.736571 1.413594 29 6 0 -0.098317 -0.056809 1.842736 30 8 0 -0.180995 -0.109457 3.036137 31 6 0 2.523916 -0.199206 1.367714 32 6 0 2.811298 -0.303040 2.737430 33 6 0 4.132417 -0.407159 3.180832 34 6 0 5.187238 -0.410279 2.269332 35 6 0 4.912877 -0.308259 0.904281 36 6 0 3.596397 -0.204082 0.459989 37 1 0 3.399763 -0.125883 -0.604208 38 1 0 5.724120 -0.309604 0.181109 39 1 0 6.213793 -0.491391 2.617469 40 1 0 4.331833 -0.485835 4.246563 41 1 0 2.001535 -0.300767 3.456418 42 6 0 1.420570 -2.264049 -0.676813 43 6 0 1.434635 -2.321223 -2.080630 44 6 0 2.241691 -3.241336 -2.749152 45 6 0 3.047466 -4.123170 -2.026790 46 6 0 3.043396 -4.075188 -0.631365 47 6 0 2.242246 -3.151129 0.038843 48 1 0 2.249581 -3.116278 1.123919 49 1 0 3.667823 -4.757132 -0.060290 50 1 0 3.674945 -4.841813 -2.547198 51 1 0 2.238904 -3.269307 -3.835673 52 1 0 0.803408 -1.640488 -2.644417 53 6 0 -1.742772 -2.143767 -0.683233 54 6 0 -1.480001 -3.526463 -0.729696 55 6 0 -2.357335 -4.402643 -1.364476 56 6 0 -3.522732 -3.923541 -1.966199 57 6 0 -3.808259 -2.558901 -1.912915 58 6 0 -2.934678 -1.682303 -1.271623 59 1 0 -3.189846 -0.630494 -1.212542 60 1 0 -4.719006 -2.172987 -2.363162 61 1 0 -4.206202 -4.608333 -2.461048 62 1 0 -2.131031 -5.465523 -1.382801 63 1 0 -0.585447 -3.916424 -0.257697 64 6 0 -2.619372 0.065910 1.399803 65 6 0 -3.427582 1.206236 1.498011 66 6 0 -4.650551 1.163083 2.172316 67 6 0 -5.085931 -0.014697 2.775560 68 6 0 -4.279514 -1.152180 2.707989 69 6 0 -3.062616 -1.108370 2.033050 70 1 0 -2.445174 -2.000341 1.999156 71 1 0 -4.594689 -2.076366 3.185159 72 1 0 -6.037438 -0.045686 3.299901 73 1 0 -5.258813 2.062327 2.226622 74 1 0 -3.112642 2.141326 1.055264 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0957687 0.0818250 0.0621352 Standard basis: 6-31G(d) (6D, 7F) There are 720 symmetry adapted cartesian basis functions of A symmetry. There are 720 symmetry adapted basis functions of A symmetry. 720 basis functions, 1352 primitive gaussians, 720 cartesian basis functions 148 alpha electrons 148 beta electrons nuclear repulsion energy 5100.2286789718 Hartrees. NAtoms= 74 NActive= 74 NUniq= 74 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T 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= 720 RedAO= T EigKep= 3.03D-04 NBF= 720 NBsUse= 720 1.00D-06 EigRej= -1.00D+00 NBFU= 720 Initial guess from the checkpoint file: "/scratch/webmo-5066/610412/Gau-6467.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.000542 0.000017 0.001681 Ang= -0.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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= 2001 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1731.81693040 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=T 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 -0.000029477 0.000040301 -0.000000096 2 6 -0.000002353 -0.000036324 -0.000027736 3 6 0.000052301 0.000019425 0.000019321 4 6 -0.000038262 -0.000014205 -0.000004405 5 6 -0.000009126 0.000034985 -0.000049478 6 6 0.000038302 -0.000015450 -0.000018346 7 6 -0.000015293 0.000077253 0.000069433 8 6 -0.000044824 -0.000035562 -0.000027223 9 6 0.000000740 0.000028673 0.000040025 10 6 0.000008010 -0.000007118 -0.000028487 11 6 -0.000010599 -0.000029320 -0.000015973 12 6 0.000045566 0.000002369 0.000048391 13 1 0.000024491 -0.000004324 0.000007701 14 1 0.000000300 0.000002441 0.000001600 15 1 0.000000591 0.000002826 0.000002279 16 1 0.000002899 -0.000002309 0.000002617 17 1 -0.000015109 0.000009099 0.000044525 18 6 -0.000017020 0.000000310 0.000010389 19 6 -0.000013382 0.000003944 0.000011159 20 6 0.000007650 0.000001926 -0.000003642 21 6 0.000011906 -0.000004175 -0.000003480 22 6 -0.000006112 -0.000005405 0.000007338 23 6 -0.000009587 -0.000004987 -0.000014899 24 1 -0.000014827 0.000006493 0.000002032 25 1 -0.000001779 0.000000053 -0.000005686 26 1 -0.000002591 0.000000771 0.000000963 27 1 0.000002129 0.000003562 0.000005052 28 1 0.000006171 0.000027866 0.000010711 29 6 0.000068258 0.000015168 -0.000039303 30 8 -0.000044352 -0.000023624 0.000024990 31 6 -0.000007881 0.000011240 -0.000006985 32 6 -0.000002189 0.000005749 -0.000006275 33 6 -0.000005666 0.000008235 -0.000000732 34 6 0.000011797 0.000010845 0.000002361 35 6 -0.000002411 -0.000010098 0.000010670 36 6 -0.000005663 -0.000018309 -0.000025928 37 1 -0.000008907 -0.000014071 0.000004917 38 1 -0.000000443 -0.000001050 -0.000001760 39 1 -0.000002260 -0.000003960 -0.000002828 40 1 -0.000005080 -0.000000277 -0.000000151 41 1 -0.000003113 0.000010809 -0.000002541 42 6 -0.000000433 0.000014043 -0.000002769 43 6 -0.000038133 -0.000009619 0.000007561 44 6 0.000001720 -0.000008213 -0.000000448 45 6 0.000002626 -0.000009688 0.000016014 46 6 -0.000000560 0.000019197 -0.000010302 47 6 0.000035270 -0.000017107 0.000009248 48 1 -0.000001129 0.000004890 -0.000006310 49 1 0.000004318 -0.000001883 -0.000003630 50 1 -0.000001463 0.000000808 -0.000001516 51 1 -0.000002584 0.000002027 0.000000543 52 1 0.000007068 -0.000000698 0.000000506 53 6 -0.000033807 0.000007973 -0.000018740 54 6 0.000005967 0.000019296 -0.000002219 55 6 -0.000000479 0.000004875 0.000003167 56 6 -0.000013786 0.000004322 0.000022463 57 6 0.000005500 -0.000010473 -0.000020037 58 6 0.000009205 0.000007234 0.000001989 59 1 0.000012838 -0.000009131 -0.000027857 60 1 -0.000000873 0.000001496 -0.000001402 61 1 0.000000843 -0.000001098 -0.000004259 62 1 0.000003999 -0.000000596 -0.000000689 63 1 0.000027982 -0.000007683 0.000005709 64 6 -0.000057057 -0.000129236 0.000014880 65 6 0.000034966 0.000028491 -0.000009757 66 6 -0.000011887 0.000015311 -0.000012245 67 6 -0.000015410 0.000002498 -0.000014251 68 6 0.000014247 -0.000002932 0.000021045 69 6 -0.000007862 -0.000007151 -0.000002444 70 1 0.000009698 -0.000006939 0.000025374 71 1 0.000002871 0.000002205 0.000000675 72 1 0.000000328 -0.000000776 0.000005011 73 1 0.000001976 -0.000002169 0.000001078 74 1 0.000041237 -0.000003050 -0.000036906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129236 RMS 0.000020701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000117053 RMS 0.000019545 Search for a local minimum. Step number 32 out of a maximum of 442 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 19 24 25 26 27 28 29 30 31 32 DE= 1.29D-06 DEPred=-1.01D-06 R=-1.28D+00 Trust test=-1.28D+00 RLast= 5.10D-02 DXMaxT set to 3.08D-01 ITU= -1 1 1 -1 1 1 -1 1 -1 1 0 0 -1 -1 0 0 1 1 1 1 ITU= 1 1 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00287 0.00520 0.00792 0.00864 0.01162 Eigenvalues --- 0.01461 0.01569 0.01657 0.01723 0.01808 Eigenvalues --- 0.02000 0.02136 0.02270 0.02526 0.02616 Eigenvalues --- 0.02708 0.02751 0.02764 0.02771 0.02785 Eigenvalues --- 0.02796 0.02799 0.02801 0.02806 0.02809 Eigenvalues --- 0.02812 0.02816 0.02820 0.02822 0.02823 Eigenvalues --- 0.02831 0.02834 0.02835 0.02841 0.02843 Eigenvalues --- 0.02845 0.02847 0.02853 0.02855 0.02862 Eigenvalues --- 0.02863 0.02864 0.02864 0.02864 0.02865 Eigenvalues --- 0.02866 0.02866 0.02867 0.02867 0.02869 Eigenvalues --- 0.02871 0.02871 0.02872 0.02873 0.02876 Eigenvalues --- 0.02876 0.02877 0.02878 0.02879 0.02881 Eigenvalues --- 0.02887 0.02888 0.02892 0.02937 0.02942 Eigenvalues --- 0.03496 0.03984 0.04637 0.05111 0.06820 Eigenvalues --- 0.08323 0.10457 0.11190 0.15006 0.15631 Eigenvalues --- 0.15846 0.15857 0.15920 0.15974 0.15980 Eigenvalues --- 0.15994 0.15998 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16005 0.16006 0.16020 0.16021 Eigenvalues --- 0.16024 0.16039 0.16070 0.16109 0.16224 Eigenvalues --- 0.20344 0.21390 0.21709 0.21902 0.21971 Eigenvalues --- 0.21994 0.21998 0.22000 0.22000 0.22003 Eigenvalues --- 0.22005 0.22011 0.22025 0.22042 0.22203 Eigenvalues --- 0.23405 0.23479 0.23505 0.23605 0.23882 Eigenvalues --- 0.24297 0.24602 0.24749 0.24987 0.25214 Eigenvalues --- 0.25383 0.25711 0.26116 0.26446 0.27356 Eigenvalues --- 0.28308 0.28948 0.30115 0.31260 0.32347 Eigenvalues --- 0.33088 0.33168 0.33188 0.33204 0.33222 Eigenvalues --- 0.33225 0.33231 0.33236 0.33239 0.33242 Eigenvalues --- 0.33259 0.33276 0.33284 0.33293 0.33298 Eigenvalues --- 0.33300 0.33307 0.33314 0.33319 0.33337 Eigenvalues --- 0.33346 0.33369 0.33384 0.33408 0.33528 Eigenvalues --- 0.33771 0.34002 0.34275 0.34766 0.35353 Eigenvalues --- 0.38608 0.40367 0.44419 0.46313 0.49482 Eigenvalues --- 0.49761 0.50189 0.50240 0.50271 0.50276 Eigenvalues --- 0.50364 0.50401 0.50536 0.50551 0.50716 Eigenvalues --- 0.51197 0.52328 0.53449 0.53986 0.54321 Eigenvalues --- 0.54857 0.55044 0.55558 0.55629 0.55890 Eigenvalues --- 0.55953 0.56256 0.56400 0.56406 0.56448 Eigenvalues --- 0.56487 0.56516 0.56642 0.56661 0.56676 Eigenvalues --- 0.56732 0.56761 0.56834 0.56993 0.57013 Eigenvalues --- 0.57018 0.57159 0.57190 0.58601 0.58940 Eigenvalues --- 1.00484 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.09310548D-05. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.45399 0.54601 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01140618 RMS(Int)= 0.00005352 Iteration 2 RMS(Cart)= 0.00009291 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93448 -0.00004 0.00057 -0.00066 -0.00010 2.93438 R2 2.92802 -0.00008 -0.00018 -0.00007 -0.00025 2.92776 R3 2.98406 -0.00001 -0.00074 0.00076 0.00003 2.98408 R4 2.86423 -0.00006 -0.00031 0.00013 -0.00018 2.86405 R5 2.57028 0.00003 -0.00001 0.00036 0.00035 2.57062 R6 2.79434 -0.00004 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0.00084 -3.12091 D84 0.01690 -0.00000 -0.00028 0.00115 0.00087 0.01777 D85 0.00755 0.00000 -0.00019 0.00040 0.00021 0.00777 D86 -3.13702 -0.00000 -0.00034 0.00050 0.00016 -3.13686 D87 -3.13109 0.00001 0.00007 0.00012 0.00019 -3.13090 D88 0.00753 0.00000 -0.00008 0.00022 0.00013 0.00767 D89 -0.00368 -0.00000 0.00008 -0.00018 -0.00010 -0.00379 D90 3.13725 -0.00001 -0.00003 -0.00007 -0.00011 3.13714 D91 3.14088 -0.00000 0.00024 -0.00028 -0.00005 3.14083 D92 -0.00137 -0.00000 0.00012 -0.00017 -0.00005 -0.00142 D93 -0.00549 -0.00000 0.00011 -0.00020 -0.00008 -0.00557 D94 -3.14071 -0.00001 -0.00001 -0.00039 -0.00040 -3.14111 D95 3.13676 0.00000 0.00023 -0.00031 -0.00008 3.13668 D96 0.00154 -0.00001 0.00010 -0.00050 -0.00040 0.00114 D97 -3.12638 -0.00000 -0.00019 0.00004 -0.00016 -3.12654 D98 0.01269 0.00001 0.00044 -0.00036 0.00009 0.01277 D99 0.00717 -0.00000 -0.00006 0.00006 -0.00000 0.00717 D100 -3.13695 0.00001 0.00058 -0.00034 0.00024 -3.13671 D101 3.13191 -0.00000 0.00011 0.00002 0.00013 3.13204 D102 -0.00594 0.00000 0.00031 0.00018 0.00049 -0.00545 D103 -0.00173 -0.00000 -0.00002 -0.00000 -0.00003 -0.00176 D104 -3.13958 0.00000 0.00018 0.00016 0.00033 -3.13925 D105 -0.00808 0.00001 0.00014 -0.00013 0.00001 -0.00807 D106 3.13532 0.00001 0.00011 -0.00004 0.00007 3.13539 D107 3.13604 -0.00001 -0.00050 0.00027 -0.00023 3.13581 D108 -0.00374 -0.00000 -0.00053 0.00035 -0.00018 -0.00392 D109 0.00341 -0.00000 -0.00013 0.00014 0.00000 0.00341 D110 -3.13820 -0.00000 -0.00010 0.00010 -0.00000 -3.13820 D111 -3.14000 -0.00000 -0.00010 0.00005 -0.00005 -3.14006 D112 0.00157 -0.00000 -0.00007 0.00001 -0.00006 0.00151 D113 0.00201 -0.00000 0.00005 -0.00008 -0.00003 0.00198 D114 -3.14157 -0.00000 -0.00009 0.00004 -0.00005 3.14156 D115 -3.13957 -0.00000 0.00002 -0.00005 -0.00002 -3.13959 D116 0.00003 -0.00000 -0.00012 0.00007 -0.00005 -0.00001 D117 -0.00283 0.00000 0.00003 0.00002 0.00004 -0.00279 D118 3.13499 -0.00000 -0.00017 -0.00015 -0.00032 3.13467 D119 3.14074 0.00001 0.00017 -0.00010 0.00006 3.14081 D120 -0.00462 -0.00000 -0.00003 -0.00026 -0.00030 -0.00492 D121 3.13862 0.00000 0.00087 -0.00010 0.00078 3.13940 D122 -0.00470 0.00000 0.00140 -0.00029 0.00111 -0.00359 D123 0.00095 -0.00000 0.00002 0.00004 0.00006 0.00101 D124 3.14082 -0.00000 0.00055 -0.00016 0.00039 3.14121 D125 -3.13849 -0.00000 -0.00072 0.00004 -0.00069 -3.13918 D126 0.00286 -0.00000 -0.00058 0.00005 -0.00053 0.00233 D127 -0.00073 0.00000 0.00011 -0.00009 0.00002 -0.00071 D128 3.14062 0.00000 0.00025 -0.00008 0.00017 3.14079 D129 -0.00057 0.00000 -0.00005 -0.00003 -0.00008 -0.00064 D130 3.14083 0.00000 -0.00005 0.00002 -0.00003 3.14080 D131 -3.14043 -0.00000 -0.00058 0.00017 -0.00041 -3.14084 D132 0.00096 -0.00000 -0.00058 0.00022 -0.00037 0.00060 D133 -0.00007 -0.00000 -0.00005 0.00007 0.00002 -0.00005 D134 3.14157 -0.00000 -0.00016 0.00017 0.00002 3.14159 D135 -3.14146 0.00000 -0.00005 0.00002 -0.00003 -3.14149 D136 0.00018 -0.00000 -0.00015 0.00013 -0.00003 0.00015 D137 0.00029 0.00000 0.00018 -0.00012 0.00006 0.00035 D138 -3.14123 -0.00000 0.00009 -0.00011 -0.00002 -3.14124 D139 -3.14135 0.00000 0.00029 -0.00022 0.00006 -3.14129 D140 0.00032 0.00000 0.00020 -0.00022 -0.00002 0.00030 D141 0.00012 -0.00000 -0.00021 0.00013 -0.00008 0.00004 D142 -3.14124 -0.00000 -0.00035 0.00012 -0.00023 -3.14147 D143 -3.14155 0.00000 -0.00013 0.00012 -0.00000 -3.14155 D144 0.00028 0.00000 -0.00027 0.00011 -0.00015 0.00013 D145 -3.13841 -0.00000 -0.00059 0.00049 -0.00010 -3.13851 D146 -0.00160 -0.00000 -0.00061 0.00054 -0.00007 -0.00167 D147 0.00456 0.00000 0.00011 0.00001 0.00012 0.00468 D148 3.14137 0.00000 0.00009 0.00006 0.00015 3.14152 D149 3.13261 0.00000 0.00065 -0.00056 0.00009 3.13270 D150 -0.00625 0.00000 0.00058 -0.00035 0.00023 -0.00603 D151 -0.01038 -0.00000 -0.00006 -0.00008 -0.00014 -0.01052 D152 3.13394 -0.00000 -0.00013 0.00014 0.00001 3.13394 D153 0.00235 -0.00000 -0.00008 0.00005 -0.00003 0.00232 D154 -3.14087 -0.00000 -0.00012 0.00010 -0.00002 -3.14089 D155 -3.13441 -0.00000 -0.00006 -0.00000 -0.00006 -3.13447 D156 0.00556 -0.00000 -0.00010 0.00005 -0.00005 0.00551 D157 -0.00355 -0.00000 0.00000 -0.00004 -0.00004 -0.00359 D158 3.13929 0.00000 0.00014 -0.00015 -0.00001 3.13928 D159 3.13968 -0.00000 0.00004 -0.00009 -0.00005 3.13963 D160 -0.00067 0.00000 0.00018 -0.00020 -0.00002 -0.00069 D161 -0.00226 0.00000 0.00005 -0.00003 0.00002 -0.00224 D162 -3.14083 0.00000 0.00015 -0.00007 0.00008 -3.14075 D163 3.13809 0.00000 -0.00009 0.00008 -0.00001 3.13808 D164 -0.00049 0.00000 0.00001 0.00004 0.00005 -0.00044 D165 0.00934 -0.00000 -0.00002 0.00009 0.00007 0.00941 D166 -3.13499 0.00000 0.00005 -0.00013 -0.00007 -3.13506 D167 -3.13525 -0.00000 -0.00012 0.00013 0.00001 -3.13524 D168 0.00361 -0.00000 -0.00005 -0.00009 -0.00013 0.00347 D169 -3.12741 -0.00000 0.00057 -0.00061 -0.00004 -3.12745 D170 0.02266 -0.00001 0.00064 -0.00059 0.00005 0.02271 D171 0.02514 -0.00000 0.00002 0.00037 0.00039 0.02553 D172 -3.10797 -0.00001 0.00009 0.00040 0.00048 -3.10749 D173 3.12116 0.00000 -0.00065 0.00061 -0.00004 3.12112 D174 -0.03899 0.00000 -0.00057 -0.00025 -0.00082 -0.03981 D175 -0.03137 0.00000 -0.00009 -0.00038 -0.00047 -0.03184 D176 3.09166 0.00000 -0.00001 -0.00124 -0.00125 3.09041 D177 -0.00371 0.00000 0.00005 -0.00009 -0.00004 -0.00375 D178 -3.13861 -0.00000 0.00002 -0.00005 -0.00003 -3.13864 D179 3.12941 0.00001 -0.00002 -0.00012 -0.00014 3.12927 D180 -0.00549 0.00001 -0.00005 -0.00008 -0.00013 -0.00561 D181 -0.01229 0.00000 -0.00005 -0.00019 -0.00024 -0.01252 D182 3.14158 0.00000 0.00004 -0.00012 -0.00008 3.14150 D183 3.12256 0.00000 -0.00002 -0.00023 -0.00025 3.12232 D184 -0.00675 0.00000 0.00007 -0.00016 -0.00009 -0.00684 D185 0.00612 -0.00000 -0.00002 0.00018 0.00016 0.00628 D186 -3.12506 -0.00000 0.00004 0.00034 0.00038 -3.12468 D187 3.13544 0.00000 -0.00011 0.00011 -0.00000 3.13544 D188 0.00425 0.00000 -0.00005 0.00027 0.00022 0.00448 D189 0.01618 -0.00000 0.00009 0.00012 0.00021 0.01639 D190 -3.10694 -0.00000 0.00001 0.00097 0.00098 -3.10596 D191 -3.13575 -0.00000 0.00004 -0.00005 -0.00001 -3.13576 D192 0.02432 -0.00000 -0.00004 0.00080 0.00076 0.02508 D193 -3.07168 0.00001 0.00157 0.00234 0.00391 -3.06777 D194 0.06486 -0.00001 0.00160 0.00202 0.00362 0.06848 D195 -0.03044 -0.00001 -0.00052 -0.00116 -0.00168 -0.03212 D196 3.10610 -0.00003 -0.00049 -0.00148 -0.00197 3.10413 D197 3.07521 -0.00001 -0.00148 -0.00232 -0.00380 3.07141 D198 -0.06388 -0.00001 -0.00148 -0.00223 -0.00372 -0.06760 D199 0.02794 0.00001 0.00060 0.00106 0.00166 0.02960 D200 -3.11115 0.00000 0.00060 0.00114 0.00174 -3.10941 D201 0.01255 0.00000 0.00010 0.00049 0.00059 0.01313 D202 -3.13494 -0.00000 0.00001 0.00021 0.00022 -3.13473 D203 -3.12408 0.00002 0.00007 0.00080 0.00087 -3.12321 D204 0.01161 0.00002 -0.00002 0.00052 0.00050 0.01211 D205 0.00889 0.00001 0.00025 0.00033 0.00058 0.00947 D206 3.14112 0.00000 0.00005 -0.00007 -0.00003 3.14110 D207 -3.12675 0.00001 0.00034 0.00061 0.00095 -3.12580 D208 0.00549 0.00000 0.00013 0.00021 0.00034 0.00583 D209 -0.01146 -0.00000 -0.00017 -0.00043 -0.00060 -0.01206 D210 3.12542 -0.00001 -0.00019 -0.00069 -0.00088 3.12454 D211 3.13948 0.00000 0.00004 -0.00003 0.00001 3.13949 D212 -0.00682 -0.00000 0.00002 -0.00029 -0.00027 -0.00709 D213 -0.00730 -0.00001 -0.00026 -0.00027 -0.00054 -0.00784 D214 3.13180 0.00000 -0.00026 -0.00036 -0.00062 3.13118 D215 3.13897 -0.00000 -0.00025 -0.00002 -0.00026 3.13871 D216 -0.00512 0.00000 -0.00024 -0.00010 -0.00034 -0.00546 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.067192 0.001800 NO RMS Displacement 0.011405 0.001200 NO Predicted change in Energy=-5.482684D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C43H30O Framework group C1[X(C43H30O)] Deg. of freedom 216 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 -1.245483 0.054892 0.761837 2 6 0 -0.805362 -1.209553 -0.024729 3 6 0 0.552518 -1.281090 0.014041 4 6 0 1.103488 -0.087747 0.853532 5 6 0 0.703821 1.217172 0.109571 6 6 0 -0.649203 1.294772 0.049450 7 6 0 -1.400876 2.384422 -0.623109 8 6 0 -2.257833 2.116591 -1.703293 9 6 0 -2.941688 3.148631 -2.345816 10 6 0 -2.784712 4.468407 -1.919430 11 6 0 -1.930913 4.749336 -0.850956 12 6 0 -1.243353 3.718707 -0.211273 13 1 0 -0.580706 3.941034 0.619452 14 1 0 -1.798136 5.773834 -0.513499 15 1 0 -3.320942 5.271775 -2.417279 16 1 0 -3.596039 2.919748 -3.182901 17 1 0 -2.372532 1.096448 -2.055683 18 6 0 1.667609 2.180149 -0.474165 19 6 0 2.565087 2.896097 0.335795 20 6 0 3.453888 3.811839 -0.225451 21 6 0 3.469983 4.022762 -1.605725 22 6 0 2.587145 3.313665 -2.421492 23 6 0 1.692812 2.401781 -1.860882 24 1 0 1.002904 1.856551 -2.498084 25 1 0 2.591424 3.470342 -3.497014 26 1 0 4.165709 4.734719 -2.041804 27 1 0 4.136533 4.360298 0.418215 28 1 0 2.562845 2.734192 1.409355 29 6 0 -0.100246 -0.056394 1.843332 30 8 0 -0.184224 -0.108779 3.036580 31 6 0 2.522387 -0.196141 1.370355 32 6 0 2.808824 -0.296258 2.740557 33 6 0 4.129736 -0.397555 3.185175 34 6 0 5.185245 -0.401598 2.274434 35 6 0 4.911799 -0.303340 0.908938 36 6 0 3.595503 -0.201885 0.463417 37 1 0 3.399522 -0.126374 -0.601112 38 1 0 5.723570 -0.305434 0.186363 39 1 0 6.211634 -0.480526 2.623556 40 1 0 4.328484 -0.473341 4.251236 41 1 0 1.998474 -0.293606 3.458902 42 6 0 1.422549 -2.262976 -0.674260 43 6 0 1.437043 -2.320840 -2.078072 44 6 0 2.245793 -3.239912 -2.745930 45 6 0 3.052932 -4.120014 -2.022932 46 6 0 3.048521 -4.071280 -0.627547 47 6 0 2.245661 -3.148209 0.042020 48 1 0 2.252697 -3.112818 1.127078 49 1 0 3.674036 -4.751804 -0.055973 50 1 0 3.681733 -4.837858 -2.542844 51 1 0 2.243297 -3.268450 -3.832434 52 1 0 0.804816 -1.641427 -2.642333 53 6 0 -1.740895 -2.147130 -0.682329 54 6 0 -1.473564 -3.528887 -0.732768 55 6 0 -2.349225 -4.406548 -1.367781 56 6 0 -3.517617 -3.930125 -1.965841 57 6 0 -3.807862 -2.566672 -1.908336 58 6 0 -2.935967 -1.688635 -1.266706 59 1 0 -3.195287 -0.638143 -1.203572 60 1 0 -4.721079 -2.182836 -2.355335 61 1 0 -4.199717 -4.616098 -2.460934 62 1 0 -2.119227 -5.468575 -1.389152 63 1 0 -0.576780 -3.917075 -0.263621 64 6 0 -2.620010 0.067933 1.400209 65 6 0 -3.414540 1.216066 1.517097 66 6 0 -4.635767 1.177691 2.194827 67 6 0 -5.082529 -0.003164 2.783542 68 6 0 -4.288973 -1.148530 2.698522 69 6 0 -3.073825 -1.109401 2.020155 70 1 0 -2.466186 -2.007467 1.973147 71 1 0 -4.612760 -2.075221 3.164942 72 1 0 -6.032634 -0.030496 3.310621 73 1 0 -5.233428 2.083025 2.263601 74 1 0 -3.089829 2.153638 1.086567 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0957735 0.0817999 0.0621698 Standard basis: 6-31G(d) (6D, 7F) There are 720 symmetry adapted cartesian basis functions of A symmetry. There are 720 symmetry adapted basis functions of A symmetry. 720 basis functions, 1352 primitive gaussians, 720 cartesian basis functions 148 alpha electrons 148 beta electrons nuclear repulsion energy 5100.5630287536 Hartrees. NAtoms= 74 NActive= 74 NUniq= 74 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T 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= 720 RedAO= T EigKep= 3.03D-04 NBF= 720 NBsUse= 720 1.00D-06 EigRej= -1.00D+00 NBFU= 720 Initial guess from the checkpoint file: "/scratch/webmo-5066/610412/Gau-6467.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000736 -0.000022 -0.000253 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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= 2001 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1731.81693607 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=T 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 -0.000045438 0.000040385 -0.000036057 2 6 0.000046130 -0.000046619 -0.000005065 3 6 -0.000024139 0.000011191 0.000057163 4 6 -0.000036100 0.000041208 -0.000114845 5 6 -0.000001727 -0.000028188 0.000022005 6 6 0.000009722 -0.000109249 -0.000097360 7 6 0.000061107 0.000198936 0.000052790 8 6 -0.000085017 -0.000077687 -0.000029393 9 6 0.000006357 0.000048753 0.000071866 10 6 0.000035278 -0.000003503 -0.000058237 11 6 -0.000028131 -0.000041286 -0.000012494 12 6 -0.000006948 0.000031046 0.000032736 13 1 -0.000001416 -0.000003753 -0.000013345 14 1 0.000003267 0.000006119 0.000000265 15 1 -0.000003793 0.000000304 0.000005414 16 1 0.000000798 -0.000003879 -0.000000728 17 1 -0.000004905 0.000013476 0.000012872 18 6 -0.000022828 0.000023705 0.000039030 19 6 -0.000012803 0.000023460 0.000013210 20 6 0.000011463 -0.000022974 -0.000008709 21 6 0.000025622 0.000012694 -0.000016334 22 6 -0.000031731 0.000004910 0.000021254 23 6 0.000014816 -0.000041339 -0.000023455 24 1 0.000005113 0.000005867 0.000009725 25 1 0.000000673 -0.000001075 -0.000003457 26 1 -0.000002094 -0.000001422 0.000001693 27 1 0.000001496 0.000004415 0.000004226 28 1 0.000001242 0.000005015 -0.000002199 29 6 0.000056748 -0.000104646 0.000008222 30 8 -0.000006771 0.000028680 -0.000002901 31 6 -0.000014827 0.000028180 0.000017594 32 6 -0.000011944 0.000007066 0.000015625 33 6 0.000009791 0.000003174 0.000009179 34 6 0.000011853 0.000026224 -0.000006144 35 6 -0.000017554 -0.000016943 0.000011517 36 6 0.000019873 -0.000025045 -0.000010915 37 1 0.000001851 0.000002506 0.000003925 38 1 0.000002501 -0.000000334 -0.000001450 39 1 -0.000000816 -0.000004469 -0.000002171 40 1 -0.000004402 0.000002278 0.000001591 41 1 0.000005472 -0.000001732 -0.000010816 42 6 0.000016359 0.000015267 0.000007223 43 6 -0.000031452 -0.000010290 -0.000016606 44 6 0.000010776 -0.000003850 0.000010442 45 6 -0.000003447 -0.000017285 0.000011343 46 6 -0.000002233 0.000021748 -0.000019794 47 6 0.000027395 -0.000007862 0.000031607 48 1 -0.000003367 0.000003576 -0.000005515 49 1 0.000003693 -0.000000869 -0.000001782 50 1 -0.000000832 0.000000809 -0.000000463 51 1 -0.000002299 0.000000908 -0.000000463 52 1 0.000007429 -0.000001308 0.000002680 53 6 -0.000033463 -0.000021332 -0.000006533 54 6 0.000009448 0.000034649 -0.000006757 55 6 -0.000010368 -0.000001830 0.000003972 56 6 -0.000007524 0.000006862 0.000026073 57 6 0.000007957 -0.000005355 -0.000020823 58 6 0.000001754 -0.000000800 0.000022090 59 1 0.000007534 -0.000019253 -0.000009747 60 1 0.000000115 -0.000001323 -0.000002722 61 1 -0.000000170 -0.000001745 -0.000004546 62 1 0.000005598 0.000000147 0.000000005 63 1 0.000016256 -0.000003277 0.000003910 64 6 0.000017542 0.000037982 0.000097891 65 6 -0.000025119 -0.000014777 -0.000016124 66 6 0.000024021 -0.000032088 -0.000023835 67 6 -0.000011102 0.000034244 0.000027083 68 6 -0.000023630 0.000001574 -0.000037209 69 6 0.000004532 -0.000020858 0.000008717 70 1 -0.000015100 0.000012386 -0.000023162 71 1 0.000002466 0.000001556 0.000004812 72 1 -0.000001155 -0.000002945 0.000002991 73 1 -0.000001461 -0.000002756 0.000001635 74 1 0.000042061 -0.000037359 -0.000022220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198936 RMS 0.000029611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000195996 RMS 0.000024476 Search for a local minimum. Step number 33 out of a maximum of 442 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 19 24 25 26 27 28 29 30 31 32 33 DE= -5.67D-06 DEPred=-5.48D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 5.60D-02 DXNew= 5.1843D-01 1.6808D-01 Trust test= 1.03D+00 RLast= 5.60D-02 DXMaxT set to 3.08D-01 ITU= 1 -1 1 1 -1 1 1 -1 1 -1 1 0 0 -1 -1 0 0 1 1 1 ITU= 1 1 1 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00275 0.00525 0.00767 0.00881 0.01037 Eigenvalues --- 0.01466 0.01519 0.01646 0.01730 0.01831 Eigenvalues --- 0.01998 0.02139 0.02289 0.02551 0.02618 Eigenvalues --- 0.02705 0.02745 0.02760 0.02771 0.02785 Eigenvalues --- 0.02796 0.02800 0.02803 0.02805 0.02808 Eigenvalues --- 0.02813 0.02818 0.02821 0.02821 0.02823 Eigenvalues --- 0.02828 0.02834 0.02835 0.02841 0.02843 Eigenvalues --- 0.02845 0.02846 0.02852 0.02855 0.02862 Eigenvalues --- 0.02863 0.02864 0.02864 0.02864 0.02865 Eigenvalues --- 0.02866 0.02866 0.02867 0.02867 0.02869 Eigenvalues --- 0.02871 0.02871 0.02872 0.02873 0.02876 Eigenvalues --- 0.02877 0.02878 0.02878 0.02879 0.02884 Eigenvalues --- 0.02887 0.02888 0.02891 0.02937 0.02942 Eigenvalues --- 0.03540 0.03981 0.04696 0.05143 0.06848 Eigenvalues --- 0.08363 0.10525 0.11339 0.15034 0.15660 Eigenvalues --- 0.15845 0.15873 0.15937 0.15972 0.15987 Eigenvalues --- 0.15995 0.15998 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16006 0.16011 0.16020 0.16023 Eigenvalues --- 0.16025 0.16048 0.16119 0.16122 0.16234 Eigenvalues --- 0.20436 0.21364 0.21796 0.21939 0.21982 Eigenvalues --- 0.21993 0.21999 0.22000 0.22000 0.22002 Eigenvalues --- 0.22006 0.22012 0.22033 0.22041 0.22421 Eigenvalues --- 0.23408 0.23479 0.23544 0.23612 0.23896 Eigenvalues --- 0.24231 0.24715 0.24851 0.24983 0.25287 Eigenvalues --- 0.25378 0.25710 0.26155 0.26425 0.27486 Eigenvalues --- 0.28134 0.28965 0.30193 0.31354 0.32367 Eigenvalues --- 0.33099 0.33161 0.33187 0.33204 0.33221 Eigenvalues --- 0.33224 0.33231 0.33236 0.33236 0.33242 Eigenvalues --- 0.33259 0.33275 0.33285 0.33293 0.33298 Eigenvalues --- 0.33300 0.33308 0.33315 0.33319 0.33336 Eigenvalues --- 0.33346 0.33369 0.33383 0.33412 0.33522 Eigenvalues --- 0.33786 0.34007 0.34299 0.34880 0.35392 Eigenvalues --- 0.38903 0.40513 0.45044 0.46138 0.49615 Eigenvalues --- 0.49774 0.50191 0.50247 0.50272 0.50277 Eigenvalues --- 0.50369 0.50398 0.50547 0.50562 0.50768 Eigenvalues --- 0.51163 0.52365 0.53690 0.54323 0.54680 Eigenvalues --- 0.54919 0.55213 0.55557 0.55659 0.55891 Eigenvalues --- 0.55950 0.56216 0.56398 0.56409 0.56446 Eigenvalues --- 0.56485 0.56505 0.56652 0.56666 0.56725 Eigenvalues --- 0.56735 0.56821 0.56912 0.56984 0.57015 Eigenvalues --- 0.57020 0.57160 0.57237 0.58458 0.61632 Eigenvalues --- 1.00818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-9.76444781D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24597 -0.02834 -0.08333 -0.01757 -0.16903 RFO-DIIS coefs: 0.03690 -0.01636 -0.01260 0.07132 -0.02696 Iteration 1 RMS(Cart)= 0.00280066 RMS(Int)= 0.00000270 Iteration 2 RMS(Cart)= 0.00000464 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93438 0.00004 -0.00040 0.00028 -0.00012 2.93426 R2 2.92776 -0.00007 -0.00009 0.00005 -0.00004 2.92773 R3 2.98408 -0.00001 0.00043 -0.00027 0.00016 2.98424 R4 2.86405 -0.00003 0.00001 0.00003 0.00003 2.86408 R5 2.57062 -0.00001 0.00016 -0.00008 0.00008 2.57070 R6 2.79444 0.00001 0.00004 -0.00002 0.00002 2.79446 R7 2.94723 0.00002 -0.00049 0.00035 -0.00014 2.94709 R8 2.79961 0.00003 -0.00008 0.00008 -0.00001 2.79960 R9 2.93731 0.00003 0.00012 -0.00003 0.00009 2.93740 R10 2.94559 -0.00006 0.00037 -0.00037 -0.00000 2.94559 R11 2.86101 0.00001 -0.00006 0.00008 0.00002 2.86102 R12 2.56357 0.00002 0.00013 -0.00006 0.00007 2.56364 R13 2.80098 -0.00002 -0.00003 -0.00005 -0.00008 2.80090 R14 2.80590 -0.00014 0.00011 -0.00032 -0.00021 2.80569 R15 2.65431 0.00007 -0.00013 0.00019 0.00006 2.65437 R16 2.65555 -0.00000 0.00009 -0.00004 0.00005 2.65560 R17 2.63588 -0.00005 0.00011 -0.00014 -0.00003 2.63585 R18 2.05105 0.00002 -0.00010 0.00009 -0.00001 2.05104 R19 2.63768 0.00005 -0.00016 0.00015 -0.00001 2.63767 R20 2.05388 0.00000 -0.00002 0.00002 0.00000 2.05388 R21 2.63854 -0.00002 0.00010 -0.00009 0.00001 2.63855 R22 2.05346 -0.00000 -0.00001 0.00001 -0.00000 2.05346 R23 2.63488 0.00004 -0.00015 0.00013 -0.00002 2.63486 R24 2.05373 0.00000 -0.00002 0.00002 0.00000 2.05373 R25 2.05158 0.00000 -0.00003 0.00003 -0.00000 2.05158 R26 2.65511 0.00000 0.00003 0.00000 0.00003 2.65514 R27 2.65420 0.00002 0.00002 0.00003 0.00005 2.65425 R28 2.63449 0.00002 -0.00004 0.00006 0.00002 2.63451 R29 2.05168 0.00001 -0.00002 0.00002 -0.00000 2.05168 R30 2.63879 -0.00000 0.00000 -0.00001 -0.00001 2.63878 R31 2.05374 0.00000 -0.00002 0.00002 0.00000 2.05374 R32 2.63730 0.00003 -0.00004 0.00006 0.00002 2.63732 R33 2.05371 -0.00000 -0.00002 0.00002 -0.00000 2.05371 R34 2.63591 -0.00001 -0.00001 -0.00002 -0.00003 2.63588 R35 2.05391 0.00000 -0.00002 0.00002 0.00000 2.05391 R36 2.05214 -0.00000 -0.00002 0.00002 -0.00000 2.05213 R37 2.26266 0.00003 -0.00014 0.00010 -0.00004 2.26261 R38 2.65203 0.00001 0.00002 -0.00000 0.00002 2.65205 R39 2.65515 0.00002 -0.00007 0.00009 0.00001 2.65516 R40 2.64072 0.00001 -0.00004 0.00004 0.00000 2.64072 R41 2.04640 0.00000 -0.00002 0.00003 0.00001 2.04641 R42 2.63450 -0.00000 0.00003 -0.00002 0.00001 2.63451 R43 2.05427 -0.00000 -0.00002 0.00002 -0.00000 2.05427 R44 2.63819 0.00002 -0.00006 0.00007 0.00001 2.63819 R45 2.05415 -0.00000 -0.00001 0.00001 0.00000 2.05415 R46 2.63305 -0.00000 0.00003 -0.00003 0.00000 2.63305 R47 2.05372 0.00000 -0.00002 0.00002 0.00000 2.05372 R48 2.05045 -0.00000 -0.00000 0.00000 0.00000 2.05045 R49 2.65521 0.00001 0.00003 0.00002 0.00005 2.65526 R50 2.65519 0.00002 0.00001 0.00004 0.00005 2.65523 R51 2.63534 0.00001 -0.00008 0.00006 -0.00002 2.63532 R52 2.05251 -0.00000 -0.00001 0.00000 -0.00001 2.05250 R53 2.63803 0.00000 0.00001 -0.00001 0.00001 2.63804 R54 2.05391 -0.00000 -0.00002 0.00002 -0.00000 2.05391 R55 2.63852 0.00002 -0.00007 0.00005 -0.00001 2.63850 R56 2.05364 -0.00000 -0.00001 0.00001 0.00000 2.05364 R57 2.63545 -0.00001 0.00003 -0.00003 0.00000 2.63545 R58 2.05371 0.00000 -0.00002 0.00002 0.00000 2.05371 R59 2.05160 0.00000 -0.00003 0.00002 -0.00001 2.05159 R60 2.66127 0.00001 -0.00002 0.00004 0.00002 2.66129 R61 2.65902 -0.00001 0.00004 -0.00004 0.00000 2.65902 R62 2.63230 0.00001 -0.00001 0.00002 0.00001 2.63231 R63 2.04842 0.00001 -0.00003 0.00006 0.00003 2.04845 R64 2.63872 0.00001 -0.00003 0.00003 -0.00000 2.63871 R65 2.05386 0.00000 -0.00002 0.00002 -0.00000 2.05386 R66 2.63652 0.00003 -0.00003 0.00005 0.00002 2.63655 R67 2.05358 -0.00000 -0.00001 0.00001 -0.00000 2.05358 R68 2.63401 -0.00001 -0.00002 -0.00000 -0.00002 2.63399 R69 2.05373 0.00000 -0.00002 0.00003 0.00000 2.05373 R70 2.04821 0.00002 -0.00005 0.00007 0.00002 2.04823 R71 2.64774 0.00003 -0.00011 0.00019 0.00007 2.64782 R72 2.65666 -0.00001 0.00009 -0.00007 0.00001 2.65667 R73 2.64034 -0.00001 0.00004 -0.00005 -0.00001 2.64033 R74 2.04391 0.00006 -0.00002 0.00006 0.00004 2.04395 R75 2.63249 0.00004 -0.00011 0.00010 -0.00000 2.63249 R76 2.05412 -0.00000 -0.00002 0.00002 -0.00000 2.05412 R77 2.63806 -0.00001 0.00007 -0.00008 -0.00001 2.63806 R78 2.05386 -0.00000 -0.00001 0.00001 0.00000 2.05387 R79 2.63093 0.00003 -0.00008 0.00011 0.00003 2.63096 R80 2.05376 0.00000 -0.00002 0.00003 0.00001 2.05377 R81 2.05099 -0.00002 -0.00004 -0.00002 -0.00007 2.05092 A1 1.88564 0.00002 0.00023 -0.00020 0.00003 1.88567 A2 1.65487 -0.00001 0.00023 -0.00014 0.00009 1.65495 A3 2.06851 0.00006 0.00051 0.00012 0.00063 2.06914 A4 1.66312 0.00000 -0.00022 0.00007 -0.00015 1.66297 A5 2.13629 -0.00009 -0.00049 -0.00009 -0.00058 2.13571 A6 1.94967 0.00004 -0.00029 0.00027 -0.00003 1.94964 A7 1.88737 0.00001 -0.00007 0.00011 0.00004 1.88741 A8 2.16788 0.00002 0.00032 -0.00009 0.00023 2.16811 A9 2.22793 -0.00003 -0.00025 -0.00002 -0.00027 2.22766 A10 1.90471 -0.00002 0.00016 -0.00019 -0.00003 1.90468 A11 2.22412 0.00003 -0.00037 0.00022 -0.00015 2.22397 A12 2.15284 -0.00000 0.00019 -0.00005 0.00014 2.15298 A13 1.86910 0.00001 0.00011 -0.00013 -0.00003 1.86907 A14 1.65527 0.00002 0.00021 -0.00006 0.00014 1.65542 A15 2.04885 -0.00004 0.00006 -0.00020 -0.00015 2.04871 A16 1.65939 -0.00001 -0.00023 0.00024 0.00001 1.65940 A17 2.05384 0.00002 -0.00018 0.00026 0.00008 2.05392 A18 2.10415 0.00000 0.00007 -0.00010 -0.00003 2.10412 A19 1.90254 -0.00002 -0.00007 -0.00005 -0.00012 1.90242 A20 2.17333 -0.00003 0.00005 -0.00008 -0.00003 2.17330 A21 2.20671 0.00004 0.00001 0.00013 0.00014 2.20686 A22 1.89410 0.00000 0.00006 0.00003 0.00009 1.89419 A23 2.21522 -0.00018 -0.00024 -0.00026 -0.00050 2.21472 A24 2.17361 0.00017 0.00018 0.00023 0.00041 2.17402 A25 2.11445 -0.00001 0.00002 0.00004 0.00006 2.11451 A26 2.10285 0.00003 0.00002 -0.00000 0.00001 2.10287 A27 2.06556 -0.00001 -0.00004 -0.00004 -0.00008 2.06548 A28 2.10864 0.00000 0.00003 0.00000 0.00003 2.10867 A29 2.08677 -0.00001 0.00008 -0.00009 -0.00001 2.08676 A30 2.08755 0.00001 -0.00012 0.00009 -0.00003 2.08752 A31 2.09872 0.00001 -0.00000 0.00003 0.00003 2.09875 A32 2.08763 -0.00000 -0.00010 0.00005 -0.00005 2.08758 A33 2.09682 -0.00001 0.00010 -0.00008 0.00002 2.09685 A34 2.08608 -0.00000 -0.00002 -0.00001 -0.00003 2.08604 A35 2.09855 -0.00000 0.00011 -0.00007 0.00004 2.09859 A36 2.09856 0.00001 -0.00009 0.00008 -0.00001 2.09855 A37 2.09889 0.00000 0.00002 -0.00000 0.00002 2.09891 A38 2.09670 0.00001 -0.00006 0.00006 -0.00000 2.09670 A39 2.08759 -0.00001 0.00004 -0.00005 -0.00002 2.08758 A40 2.10843 0.00000 0.00001 0.00002 0.00003 2.10846 A41 2.07958 0.00001 -0.00008 0.00010 0.00002 2.07960 A42 2.09516 -0.00002 0.00007 -0.00012 -0.00005 2.09511 A43 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3.07071 D198 -0.06760 -0.00000 -0.00082 0.00026 -0.00056 -0.06816 D199 0.02960 0.00000 0.00029 -0.00003 0.00026 0.02986 D200 -3.10941 0.00001 0.00027 0.00013 0.00040 -3.10900 D201 0.01313 -0.00000 0.00016 -0.00007 0.00009 0.01323 D202 -3.13473 0.00000 0.00008 -0.00002 0.00005 -3.13467 D203 -3.12321 0.00000 0.00014 0.00010 0.00023 -3.12298 D204 0.01211 0.00000 0.00006 0.00014 0.00019 0.01231 D205 0.00947 0.00000 0.00006 0.00005 0.00011 0.00957 D206 3.14110 0.00000 -0.00003 0.00005 0.00002 3.14111 D207 -3.12580 -0.00000 0.00014 0.00000 0.00015 -3.12565 D208 0.00583 -0.00000 0.00005 0.00001 0.00006 0.00589 D209 -0.01206 -0.00000 -0.00010 -0.00002 -0.00012 -0.01218 D210 3.12454 -0.00000 -0.00018 -0.00004 -0.00022 3.12432 D211 3.13949 -0.00000 -0.00000 -0.00002 -0.00003 3.13946 D212 -0.00709 -0.00000 -0.00008 -0.00005 -0.00013 -0.00722 D213 -0.00784 -0.00000 -0.00008 0.00001 -0.00007 -0.00791 D214 3.13118 -0.00001 -0.00006 -0.00015 -0.00021 3.13096 D215 3.13871 0.00000 0.00000 0.00003 0.00003 3.13874 D216 -0.00546 -0.00000 0.00002 -0.00013 -0.00011 -0.00557 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.014334 0.001800 NO RMS Displacement 0.002800 0.001200 NO Predicted change in Energy=-3.996722D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C43H30O Framework group C1[X(C43H30O)] Deg. of freedom 216 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 -1.245638 0.054332 0.761310 2 6 0 -0.804541 -1.210138 -0.024540 3 6 0 0.553410 -1.280888 0.014642 4 6 0 1.103400 -0.086892 0.853704 5 6 0 0.703227 1.217463 0.108926 6 6 0 -0.649874 1.294265 0.048628 7 6 0 -1.402572 2.382991 -0.624039 8 6 0 -2.262145 2.113738 -1.701827 9 6 0 -2.946977 3.144979 -2.344559 10 6 0 -2.788494 4.465415 -1.920791 11 6 0 -1.932106 4.747778 -0.854760 12 6 0 -1.243511 3.717958 -0.214916 13 1 0 -0.578781 3.941485 0.613820 14 1 0 -1.798171 5.772779 -0.519290 15 1 0 -3.325596 5.268167 -2.418691 16 1 0 -3.603306 2.914913 -3.179772 17 1 0 -2.377929 1.093093 -2.052388 18 6 0 1.666662 2.180545 -0.475114 19 6 0 2.564806 2.896050 0.334529 20 6 0 3.453223 3.812037 -0.226952 21 6 0 3.468259 4.023684 -1.607122 22 6 0 2.584733 3.315063 -2.422573 23 6 0 1.690802 2.402938 -1.861755 24 1 0 1.000381 1.858038 -2.498680 25 1 0 2.588166 3.472310 -3.498016 26 1 0 4.163695 4.735826 -2.043362 27 1 0 4.136449 4.360063 0.416469 28 1 0 2.563374 2.733650 1.408014 29 6 0 -0.100559 -0.055611 1.843233 30 8 0 -0.184797 -0.107590 3.036457 31 6 0 2.522231 -0.194416 1.370922 32 6 0 2.808355 -0.294263 2.741219 33 6 0 4.129200 -0.394868 3.186193 34 6 0 5.184946 -0.398454 2.275719 35 6 0 4.911817 -0.300490 0.910135 36 6 0 3.595587 -0.199749 0.464254 37 1 0 3.399828 -0.124574 -0.600341 38 1 0 5.723794 -0.302235 0.187789 39 1 0 6.211288 -0.476811 2.625109 40 1 0 4.327715 -0.470459 4.252310 41 1 0 1.997805 -0.291912 3.459345 42 6 0 1.424055 -2.262170 -0.673736 43 6 0 1.437078 -2.321040 -2.077546 44 6 0 2.246258 -3.239537 -2.745653 45 6 0 3.055321 -4.118109 -2.022936 46 6 0 3.052394 -4.068402 -0.627588 47 6 0 2.249105 -3.145888 0.042234 48 1 0 2.257260 -3.109802 1.127258 49 1 0 3.679454 -4.747676 -0.056219 50 1 0 3.684435 -4.835531 -2.543054 51 1 0 2.242573 -3.268847 -3.832133 52 1 0 0.803422 -1.642772 -2.641570 53 6 0 -1.739098 -2.149175 -0.681467 54 6 0 -1.470679 -3.530808 -0.729767 55 6 0 -2.345432 -4.410082 -1.363817 56 6 0 -3.513987 -3.935446 -1.962972 57 6 0 -3.805316 -2.572127 -1.907558 58 6 0 -2.934334 -1.692480 -1.266919 59 1 0 -3.194538 -0.642106 -1.205261 60 1 0 -4.718697 -2.189651 -2.355390 61 1 0 -4.195367 -4.622658 -2.457337 62 1 0 -2.114546 -5.471947 -1.383589 63 1 0 -0.573690 -3.917582 -0.259812 64 6 0 -2.620306 0.067798 1.399411 65 6 0 -3.412023 1.217593 1.519480 66 6 0 -4.633238 1.180502 2.197293 67 6 0 -5.082779 -0.000764 2.783055 68 6 0 -4.291955 -1.147791 2.695080 69 6 0 -3.076803 -1.109946 2.016617 70 1 0 -2.471311 -2.009308 1.967532 71 1 0 -4.617845 -2.074821 3.159366 72 1 0 -6.032873 -0.027154 3.310205 73 1 0 -5.228651 2.087128 2.268498 74 1 0 -3.084987 2.155542 1.091480 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0957751 0.0818012 0.0621669 Standard basis: 6-31G(d) (6D, 7F) There are 720 symmetry adapted cartesian basis functions of A symmetry. There are 720 symmetry adapted basis functions of A symmetry. 720 basis functions, 1352 primitive gaussians, 720 cartesian basis functions 148 alpha electrons 148 beta electrons nuclear repulsion energy 5100.6026413139 Hartrees. NAtoms= 74 NActive= 74 NUniq= 74 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T 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= 720 RedAO= T EigKep= 3.03D-04 NBF= 720 NBsUse= 720 1.00D-06 EigRej= -1.00D+00 NBFU= 720 Initial guess from the checkpoint file: "/scratch/webmo-5066/610412/Gau-6467.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000227 -0.000004 -0.000255 Ang= 0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1731.81693660 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=T 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 -0.000021243 0.000070049 -0.000061601 2 6 0.000054792 0.000006261 0.000014998 3 6 -0.000064980 -0.000028197 0.000043881 4 6 -0.000004735 0.000029208 -0.000116928 5 6 -0.000015735 -0.000007764 0.000022424 6 6 0.000004287 -0.000113160 -0.000077886 7 6 0.000079472 0.000115644 0.000047694 8 6 -0.000054290 -0.000072530 -0.000026645 9 6 -0.000001662 0.000043811 0.000074278 10 6 0.000037668 0.000006020 -0.000062396 11 6 -0.000036615 -0.000039890 -0.000016082 12 6 -0.000005952 0.000031822 0.000034901 13 1 -0.000007374 0.000000920 -0.000013385 14 1 0.000005499 0.000003076 0.000002042 15 1 -0.000003141 -0.000003349 0.000008829 16 1 0.000000680 -0.000004354 -0.000004790 17 1 -0.000001339 0.000010489 -0.000003717 18 6 -0.000017805 0.000014370 0.000015467 19 6 -0.000009002 0.000011241 0.000006028 20 6 0.000011577 -0.000015376 -0.000005691 21 6 0.000022792 0.000012111 -0.000014779 22 6 -0.000026808 0.000000742 0.000018730 23 6 0.000009665 -0.000019471 -0.000014194 24 1 0.000005903 0.000002388 0.000009006 25 1 0.000001822 -0.000000058 -0.000002767 26 1 -0.000002771 -0.000002156 0.000002453 27 1 -0.000001114 0.000003041 0.000001068 28 1 0.000000189 -0.000000802 -0.000002303 29 6 0.000021109 -0.000106310 0.000078833 30 8 -0.000009771 0.000038222 -0.000031948 31 6 -0.000011249 0.000028707 0.000011982 32 6 -0.000016146 -0.000000223 0.000014627 33 6 0.000011144 0.000000482 0.000009254 34 6 0.000012926 0.000024231 -0.000004786 35 6 -0.000015155 -0.000014249 0.000007986 36 6 0.000017732 -0.000019400 -0.000005111 37 1 0.000005093 0.000003115 -0.000000563 38 1 0.000000199 0.000000094 -0.000000030 39 1 -0.000001091 -0.000003298 -0.000002170 40 1 -0.000004644 0.000002299 0.000001227 41 1 0.000007313 -0.000002451 -0.000009423 42 6 0.000017330 0.000024099 0.000025423 43 6 -0.000019297 -0.000005739 -0.000026939 44 6 0.000008497 -0.000001475 0.000012366 45 6 -0.000005507 -0.000021126 0.000014561 46 6 0.000000569 0.000022993 -0.000024972 47 6 0.000012662 -0.000009014 0.000019639 48 1 -0.000002475 0.000002498 -0.000004650 49 1 -0.000000316 -0.000000683 0.000000523 50 1 0.000001032 0.000001213 -0.000001798 51 1 -0.000000746 0.000000326 -0.000000649 52 1 0.000005682 -0.000002581 0.000004809 53 6 -0.000040383 -0.000021582 -0.000000044 54 6 0.000006279 0.000020138 -0.000002972 55 6 -0.000000878 -0.000002363 0.000004181 56 6 -0.000008237 0.000000061 0.000019489 57 6 -0.000000552 -0.000003549 -0.000013475 58 6 0.000019654 0.000006166 0.000008468 59 1 0.000001670 -0.000010476 0.000006441 60 1 0.000000365 -0.000002336 0.000000310 61 1 -0.000000296 0.000000307 -0.000004759 62 1 0.000001608 0.000001077 -0.000000167 63 1 0.000005893 -0.000002769 -0.000001095 64 6 0.000021161 0.000044310 0.000080655 65 6 -0.000041763 -0.000000824 -0.000024113 66 6 0.000035266 -0.000042268 -0.000018053 67 6 -0.000013919 0.000038047 0.000036974 68 6 -0.000027343 0.000008508 -0.000042968 69 6 0.000029057 -0.000037822 -0.000003050 70 1 -0.000011327 0.000014636 -0.000012136 71 1 0.000002552 -0.000001485 0.000006808 72 1 -0.000000086 -0.000003076 0.000002766 73 1 -0.000000256 -0.000001578 0.000001576 74 1 0.000026866 -0.000018940 -0.000011664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116928 RMS 0.000027326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099766 RMS 0.000014640 Search for a local minimum. Step number 34 out of a maximum of 442 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 24 25 26 27 28 29 30 31 32 33 34 DE= -5.30D-07 DEPred=-4.00D-07 R= 1.33D+00 Trust test= 1.33D+00 RLast= 1.29D-02 DXMaxT set to 3.08D-01 ITU= 0 1 -1 1 1 -1 1 1 -1 1 -1 1 0 0 -1 -1 0 0 1 1 ITU= 1 1 1 1 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00261 0.00494 0.00730 0.00891 0.01008 Eigenvalues --- 0.01461 0.01546 0.01664 0.01748 0.01831 Eigenvalues --- 0.01997 0.02139 0.02286 0.02566 0.02598 Eigenvalues --- 0.02699 0.02728 0.02758 0.02768 0.02785 Eigenvalues --- 0.02796 0.02801 0.02803 0.02805 0.02809 Eigenvalues --- 0.02814 0.02818 0.02820 0.02822 0.02823 Eigenvalues --- 0.02826 0.02834 0.02837 0.02841 0.02843 Eigenvalues --- 0.02846 0.02846 0.02851 0.02855 0.02862 Eigenvalues --- 0.02863 0.02864 0.02864 0.02864 0.02865 Eigenvalues --- 0.02866 0.02866 0.02867 0.02868 0.02869 Eigenvalues --- 0.02870 0.02871 0.02872 0.02873 0.02875 Eigenvalues --- 0.02876 0.02877 0.02878 0.02880 0.02880 Eigenvalues --- 0.02885 0.02888 0.02891 0.02932 0.02950 Eigenvalues --- 0.03576 0.03958 0.04676 0.05339 0.06875 Eigenvalues --- 0.08457 0.10575 0.11504 0.15024 0.15680 Eigenvalues --- 0.15828 0.15870 0.15957 0.15964 0.15995 Eigenvalues --- 0.15996 0.15998 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16006 0.16007 0.16011 0.16019 0.16020 Eigenvalues --- 0.16025 0.16049 0.16088 0.16154 0.16235 Eigenvalues --- 0.20512 0.21336 0.21812 0.21942 0.21986 Eigenvalues --- 0.21991 0.21998 0.22000 0.22001 0.22003 Eigenvalues --- 0.22011 0.22013 0.22030 0.22045 0.22673 Eigenvalues --- 0.23392 0.23487 0.23550 0.23618 0.23878 Eigenvalues --- 0.24329 0.24753 0.24923 0.24995 0.25305 Eigenvalues --- 0.25429 0.25734 0.26195 0.26561 0.27297 Eigenvalues --- 0.28036 0.28927 0.30261 0.31298 0.32188 Eigenvalues --- 0.33119 0.33163 0.33187 0.33203 0.33219 Eigenvalues --- 0.33224 0.33231 0.33233 0.33236 0.33242 Eigenvalues --- 0.33259 0.33275 0.33284 0.33293 0.33298 Eigenvalues --- 0.33301 0.33309 0.33315 0.33319 0.33336 Eigenvalues --- 0.33347 0.33370 0.33385 0.33412 0.33506 Eigenvalues --- 0.33782 0.34011 0.34340 0.34685 0.35531 Eigenvalues --- 0.38904 0.40524 0.45061 0.45419 0.48324 Eigenvalues --- 0.49661 0.50192 0.50246 0.50272 0.50279 Eigenvalues --- 0.50388 0.50396 0.50552 0.50556 0.50719 Eigenvalues --- 0.51059 0.51884 0.53349 0.53929 0.54369 Eigenvalues --- 0.54816 0.54980 0.55553 0.55711 0.55894 Eigenvalues --- 0.55954 0.56200 0.56402 0.56426 0.56458 Eigenvalues --- 0.56479 0.56511 0.56651 0.56659 0.56716 Eigenvalues --- 0.56736 0.56788 0.56912 0.57013 0.57013 Eigenvalues --- 0.57086 0.57170 0.57210 0.57781 0.58641 Eigenvalues --- 1.00930 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-4.26682877D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.30376 -0.22885 -0.11508 0.08039 -0.09362 RFO-DIIS coefs: 0.07612 -0.04117 0.00563 -0.00131 0.01413 Iteration 1 RMS(Cart)= 0.00154325 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93426 0.00005 -0.00003 0.00006 0.00003 2.93429 R2 2.92773 0.00000 0.00004 0.00012 0.00016 2.92788 R3 2.98424 -0.00003 0.00015 -0.00020 -0.00005 2.98419 R4 2.86408 -0.00002 0.00011 -0.00013 -0.00003 2.86406 R5 2.57070 -0.00003 0.00003 -0.00009 -0.00007 2.57064 R6 2.79446 0.00002 0.00001 0.00001 0.00001 2.79447 R7 2.94709 0.00004 -0.00007 0.00022 0.00014 2.94723 R8 2.79960 0.00002 -0.00001 0.00004 0.00003 2.79963 R9 2.93740 0.00002 -0.00002 0.00001 -0.00001 2.93739 R10 2.94559 -0.00005 -0.00006 -0.00009 -0.00015 2.94544 R11 2.86102 0.00002 -0.00004 0.00007 0.00003 2.86105 R12 2.56364 -0.00000 0.00013 -0.00013 -0.00000 2.56364 R13 2.80090 -0.00001 -0.00003 -0.00001 -0.00004 2.80086 R14 2.80569 -0.00009 -0.00010 -0.00011 -0.00020 2.80549 R15 2.65437 0.00005 0.00006 0.00004 0.00011 2.65448 R16 2.65560 -0.00001 -0.00004 -0.00001 -0.00004 2.65555 R17 2.63585 -0.00004 -0.00004 -0.00006 -0.00009 2.63576 R18 2.05104 -0.00000 -0.00004 0.00004 -0.00000 2.05104 R19 2.63767 0.00004 -0.00000 0.00008 0.00008 2.63775 R20 2.05388 0.00000 -0.00001 0.00000 -0.00001 2.05388 R21 2.63855 -0.00003 -0.00002 -0.00004 -0.00006 2.63850 R22 2.05346 -0.00000 -0.00000 -0.00000 -0.00001 2.05345 R23 2.63486 0.00004 -0.00001 0.00007 0.00006 2.63492 R24 2.05373 -0.00000 -0.00001 0.00000 -0.00001 2.05372 R25 2.05158 -0.00000 -0.00001 0.00001 -0.00000 2.05158 R26 2.65514 0.00000 0.00001 -0.00000 0.00001 2.65515 R27 2.65425 0.00001 0.00003 -0.00000 0.00002 2.65427 R28 2.63451 0.00001 0.00001 0.00002 0.00002 2.63453 R29 2.05168 -0.00000 -0.00001 0.00000 -0.00001 2.05167 R30 2.63878 -0.00000 -0.00002 0.00000 -0.00002 2.63877 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3.13596 D108 -0.00378 0.00000 0.00012 -0.00002 0.00010 -0.00367 D109 0.00342 -0.00000 0.00000 -0.00002 -0.00001 0.00340 D110 -3.13819 0.00000 0.00001 -0.00002 -0.00001 -3.13820 D111 -3.14013 -0.00000 -0.00003 0.00000 -0.00003 -3.14016 D112 0.00144 0.00000 -0.00002 -0.00000 -0.00002 0.00142 D113 0.00196 0.00000 0.00000 0.00002 0.00002 0.00198 D114 3.14154 0.00000 0.00001 -0.00002 -0.00001 3.14153 D115 -3.13961 0.00000 -0.00001 0.00002 0.00001 -3.13960 D116 -0.00003 0.00000 0.00000 -0.00002 -0.00001 -0.00004 D117 -0.00279 -0.00000 0.00000 -0.00003 -0.00003 -0.00282 D118 3.13472 0.00000 0.00008 0.00007 0.00015 3.13487 D119 3.14081 -0.00000 -0.00001 0.00000 -0.00001 3.14080 D120 -0.00487 0.00000 0.00007 0.00011 0.00017 -0.00470 D121 3.13930 -0.00001 -0.00029 -0.00015 -0.00044 3.13886 D122 -0.00371 -0.00001 -0.00043 -0.00015 -0.00058 -0.00429 D123 0.00104 -0.00000 0.00005 -0.00005 -0.00000 0.00104 D124 3.14120 -0.00000 -0.00008 -0.00005 -0.00013 3.14107 D125 -3.13910 0.00001 0.00026 0.00015 0.00041 -3.13870 D126 0.00230 0.00000 0.00015 0.00010 0.00025 0.00255 D127 -0.00076 0.00000 -0.00008 0.00005 -0.00003 -0.00078 D128 3.14064 0.00000 -0.00019 0.00001 -0.00018 3.14046 D129 -0.00062 0.00000 -0.00000 0.00004 0.00004 -0.00058 D130 3.14080 0.00000 -0.00001 0.00003 0.00001 3.14081 D131 -3.14079 0.00000 0.00013 0.00004 0.00017 -3.14062 D132 0.00063 0.00000 0.00012 0.00002 0.00015 0.00078 D133 -0.00010 -0.00000 -0.00002 -0.00003 -0.00005 -0.00015 D134 3.14155 -0.00000 0.00001 -0.00006 -0.00005 3.14150 D135 -3.14152 0.00000 -0.00001 -0.00001 -0.00002 -3.14154 D136 0.00013 -0.00000 0.00002 -0.00005 -0.00003 0.00010 D137 0.00038 0.00000 -0.00000 0.00002 0.00002 0.00040 D138 -3.14125 -0.00000 0.00002 0.00001 0.00003 -3.14121 D139 -3.14127 0.00000 -0.00003 0.00006 0.00003 -3.14125 D140 0.00029 0.00000 -0.00001 0.00005 0.00004 0.00033 D141 0.00006 -0.00000 0.00005 -0.00003 0.00002 0.00007 D142 -3.14135 0.00000 0.00016 0.00001 0.00017 -3.14118 D143 -3.14150 -0.00000 0.00003 -0.00002 0.00000 -3.14150 D144 0.00028 0.00000 0.00014 0.00002 0.00016 0.00044 D145 -3.13846 -0.00000 0.00009 -0.00013 -0.00004 -3.13850 D146 -0.00151 -0.00000 0.00011 -0.00007 0.00004 -0.00147 D147 0.00465 0.00000 -0.00002 -0.00001 -0.00003 0.00462 D148 -3.14159 0.00000 0.00001 0.00004 0.00005 -3.14154 D149 3.13264 0.00000 -0.00009 0.00014 0.00005 3.13269 D150 -0.00601 0.00000 -0.00004 0.00009 0.00004 -0.00597 D151 -0.01049 -0.00000 0.00002 0.00002 0.00004 -0.01046 D152 3.13404 -0.00000 0.00006 -0.00003 0.00003 3.13407 D153 0.00234 0.00000 0.00001 0.00000 0.00001 0.00235 D154 -3.14089 0.00000 -0.00001 0.00000 -0.00001 -3.14090 D155 -3.13456 -0.00000 -0.00002 -0.00005 -0.00007 -3.13463 D156 0.00539 -0.00000 -0.00004 -0.00005 -0.00009 0.00530 D157 -0.00360 -0.00000 0.00001 -0.00000 0.00000 -0.00359 D158 3.13924 0.00000 -0.00003 0.00003 0.00001 3.13925 D159 3.13965 -0.00000 0.00002 -0.00000 0.00002 3.13967 D160 -0.00070 0.00000 -0.00001 0.00003 0.00003 -0.00067 D161 -0.00224 0.00000 -0.00001 0.00001 0.00000 -0.00224 D162 -3.14068 0.00000 0.00002 0.00002 0.00003 -3.14065 D163 3.13811 -0.00000 0.00002 -0.00003 -0.00000 3.13811 D164 -0.00033 -0.00000 0.00005 -0.00002 0.00003 -0.00030 D165 0.00940 0.00000 -0.00000 -0.00002 -0.00002 0.00938 D166 -3.13514 0.00000 -0.00005 0.00003 -0.00002 -3.13516 D167 -3.13532 -0.00000 -0.00003 -0.00003 -0.00005 -3.13538 D168 0.00332 0.00000 -0.00007 0.00002 -0.00005 0.00327 D169 -3.12772 0.00000 -0.00015 0.00007 -0.00008 -3.12780 D170 0.02230 -0.00000 -0.00020 -0.00002 -0.00022 0.02209 D171 0.02558 -0.00000 -0.00004 -0.00006 -0.00010 0.02548 D172 -3.10758 -0.00000 -0.00008 -0.00016 -0.00024 -3.10782 D173 3.12141 -0.00000 0.00017 -0.00006 0.00011 3.12152 D174 -0.03967 0.00000 0.00020 0.00005 0.00025 -0.03942 D175 -0.03187 0.00000 0.00005 0.00008 0.00013 -0.03174 D176 3.09023 0.00001 0.00009 0.00018 0.00027 3.09050 D177 -0.00379 0.00000 -0.00001 0.00000 -0.00001 -0.00380 D178 -3.13872 0.00000 -0.00003 0.00001 -0.00002 -3.13875 D179 3.12937 0.00000 0.00004 0.00010 0.00013 3.12950 D180 -0.00556 0.00000 0.00001 0.00010 0.00011 -0.00545 D181 -0.01251 0.00000 0.00004 0.00005 0.00009 -0.01242 D182 3.14147 0.00000 -0.00001 0.00004 0.00004 3.14151 D183 3.12238 0.00000 0.00006 0.00004 0.00011 3.12248 D184 -0.00683 0.00000 0.00001 0.00004 0.00005 -0.00678 D185 0.00628 -0.00000 -0.00003 -0.00003 -0.00006 0.00622 D186 -3.12463 -0.00000 -0.00002 -0.00007 -0.00010 -3.12473 D187 3.13549 -0.00000 0.00002 -0.00003 -0.00001 3.13548 D188 0.00457 -0.00000 0.00002 -0.00007 -0.00004 0.00453 D189 0.01640 -0.00000 -0.00002 -0.00003 -0.00005 0.01634 D190 -3.10580 -0.00001 -0.00005 -0.00014 -0.00019 -3.10599 D191 -3.13580 0.00000 -0.00002 0.00001 -0.00002 -3.13581 D192 0.02519 -0.00000 -0.00006 -0.00010 -0.00015 0.02504 D193 -3.06711 -0.00001 -0.00042 -0.00001 -0.00043 -3.06754 D194 0.06900 -0.00001 -0.00045 -0.00008 -0.00054 0.06847 D195 -0.03239 -0.00000 0.00015 -0.00005 0.00010 -0.03229 D196 3.10372 -0.00000 0.00012 -0.00012 -0.00001 3.10371 D197 3.07071 -0.00000 0.00037 0.00003 0.00040 3.07111 D198 -0.06816 -0.00000 0.00041 0.00005 0.00046 -0.06770 D199 0.02986 0.00000 -0.00015 0.00007 -0.00009 0.02977 D200 -3.10900 0.00001 -0.00011 0.00008 -0.00003 -3.10903 D201 0.01323 -0.00000 -0.00004 -0.00003 -0.00007 0.01316 D202 -3.13467 0.00000 -0.00002 0.00001 -0.00000 -3.13468 D203 -3.12298 0.00000 -0.00001 0.00005 0.00004 -3.12294 D204 0.01231 0.00000 0.00002 0.00008 0.00010 0.01241 D205 0.00957 0.00000 -0.00006 0.00008 0.00002 0.00959 D206 3.14111 0.00000 -0.00001 0.00006 0.00005 3.14116 D207 -3.12565 0.00000 -0.00009 0.00004 -0.00004 -3.12569 D208 0.00589 0.00000 -0.00004 0.00002 -0.00001 0.00588 D209 -0.01218 -0.00000 0.00005 -0.00006 -0.00001 -0.01219 D210 3.12432 -0.00000 0.00003 -0.00001 0.00003 3.12435 D211 3.13946 -0.00000 0.00000 -0.00004 -0.00004 3.13942 D212 -0.00722 -0.00000 -0.00002 0.00001 -0.00000 -0.00723 D213 -0.00791 -0.00000 0.00006 -0.00001 0.00004 -0.00787 D214 3.13096 -0.00000 0.00001 -0.00003 -0.00001 3.13095 D215 3.13874 -0.00000 0.00007 -0.00007 0.00001 3.13875 D216 -0.00557 -0.00000 0.00003 -0.00008 -0.00005 -0.00562 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.009569 0.001800 NO RMS Displacement 0.001543 0.001200 NO Predicted change in Energy=-1.938224D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C43H30O Framework group C1[X(C43H30O)] Deg. of freedom 216 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 -1.245534 0.054024 0.761140 2 6 0 -0.803962 -1.210326 -0.024665 3 6 0 0.553979 -1.280639 0.014411 4 6 0 1.103554 -0.086370 0.853499 5 6 0 0.702991 1.217834 0.108680 6 6 0 -0.650135 1.294222 0.048431 7 6 0 -1.403319 2.382834 -0.623642 8 6 0 -2.262111 2.113763 -1.702173 9 6 0 -2.947523 3.144891 -2.344360 10 6 0 -2.790464 4.465149 -1.919375 11 6 0 -1.934958 4.747347 -0.852633 12 6 0 -1.245753 3.717576 -0.213291 13 1 0 -0.581794 3.941065 0.616072 14 1 0 -1.802152 5.772155 -0.516139 15 1 0 -3.328041 5.267802 -2.416911 16 1 0 -3.603183 2.914985 -3.180140 17 1 0 -2.376825 1.093284 -2.053564 18 6 0 1.666075 2.181485 -0.474940 19 6 0 2.563720 2.897136 0.335135 20 6 0 3.451756 3.813831 -0.225825 21 6 0 3.466886 4.026071 -1.605893 22 6 0 2.583843 3.317317 -2.421782 23 6 0 1.690308 2.404506 -1.861489 24 1 0 1.000367 1.859410 -2.498760 25 1 0 2.587361 3.475037 -3.497150 26 1 0 4.162000 4.738756 -2.041752 27 1 0 4.134604 4.361914 0.417941 28 1 0 2.562174 2.734353 1.408558 29 6 0 -0.100354 -0.055381 1.842973 30 8 0 -0.184532 -0.106909 3.036236 31 6 0 2.522394 -0.193868 1.370742 32 6 0 2.808430 -0.295296 2.740937 33 6 0 4.129250 -0.396364 3.185903 34 6 0 5.185074 -0.398802 2.275526 35 6 0 4.912033 -0.299274 0.910022 36 6 0 3.595840 -0.198102 0.464151 37 1 0 3.400175 -0.121869 -0.600378 38 1 0 5.724069 -0.300141 0.187747 39 1 0 6.211396 -0.477470 2.624887 40 1 0 4.327655 -0.473197 4.251949 41 1 0 1.997851 -0.293692 3.459024 42 6 0 1.424858 -2.261529 -0.674262 43 6 0 1.436945 -2.320609 -2.078080 44 6 0 2.246303 -3.238651 -2.746610 45 6 0 3.056469 -4.116551 -2.024323 46 6 0 3.054461 -4.066635 -0.628966 47 6 0 2.251001 -3.144593 0.041266 48 1 0 2.259859 -3.108345 1.126278 49 1 0 3.682408 -4.745367 -0.057936 50 1 0 3.685726 -4.833611 -2.544761 51 1 0 2.241875 -3.268135 -3.833079 52 1 0 0.802494 -1.642832 -2.641787 53 6 0 -1.738169 -2.149986 -0.681212 54 6 0 -1.469760 -3.531682 -0.727510 55 6 0 -2.344085 -4.411739 -1.361076 56 6 0 -3.512166 -3.937798 -1.961704 57 6 0 -3.803417 -2.574364 -1.908351 58 6 0 -2.932850 -1.693935 -1.268232 59 1 0 -3.192897 -0.643412 -1.208332 60 1 0 -4.716400 -2.192416 -2.357434 61 1 0 -4.193248 -4.625589 -2.455666 62 1 0 -2.113228 -5.473635 -1.379323 63 1 0 -0.573047 -3.917808 -0.256471 64 6 0 -2.620280 0.066860 1.399054 65 6 0 -3.413343 1.215975 1.517213 66 6 0 -4.634831 1.178493 2.194469 67 6 0 -5.083430 -0.002509 2.781548 68 6 0 -4.291341 -1.148775 2.695437 69 6 0 -3.075870 -1.110547 2.017517 70 1 0 -2.469475 -2.009366 1.969964 71 1 0 -4.616454 -2.075575 3.160721 72 1 0 -6.033766 -0.029246 3.308234 73 1 0 -5.231248 2.084571 2.264163 74 1 0 -3.087074 2.153724 1.088195 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0957705 0.0818075 0.0621599 Standard basis: 6-31G(d) (6D, 7F) There are 720 symmetry adapted cartesian basis functions of A symmetry. There are 720 symmetry adapted basis functions of A symmetry. 720 basis functions, 1352 primitive gaussians, 720 cartesian basis functions 148 alpha electrons 148 beta electrons nuclear repulsion energy 5100.5459330132 Hartrees. NAtoms= 74 NActive= 74 NUniq= 74 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T 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= 720 RedAO= T EigKep= 3.03D-04 NBF= 720 NBsUse= 720 1.00D-06 EigRej= -1.00D+00 NBFU= 720 Initial guess from the checkpoint file: "/scratch/webmo-5066/610412/Gau-6467.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000066 0.000007 -0.000177 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1731.81693685 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=T 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 0.000003727 0.000056843 -0.000029480 2 6 0.000033761 0.000012685 0.000007723 3 6 -0.000039353 -0.000026640 0.000026990 4 6 0.000004270 0.000017593 -0.000051389 5 6 -0.000016329 0.000006526 0.000023174 6 6 0.000001075 -0.000041406 -0.000040359 7 6 0.000044091 0.000022902 0.000024405 8 6 -0.000018229 -0.000034480 -0.000014549 9 6 -0.000001463 0.000020651 0.000039803 10 6 0.000020835 0.000007539 -0.000034325 11 6 -0.000024295 -0.000023493 -0.000008674 12 6 0.000001457 0.000018035 0.000020113 13 1 -0.000001380 0.000002515 -0.000005339 14 1 0.000005734 0.000000247 -0.000000666 15 1 -0.000001550 -0.000003950 0.000004267 16 1 -0.000001730 -0.000002876 -0.000002287 17 1 -0.000002750 0.000005132 0.000002330 18 6 -0.000007087 -0.000000322 -0.000006992 19 6 -0.000005808 0.000000873 0.000002954 20 6 0.000004299 -0.000005412 -0.000000267 21 6 0.000010373 0.000005308 -0.000006093 22 6 -0.000009687 -0.000000799 0.000006174 23 6 0.000003204 0.000000898 -0.000000518 24 1 -0.000000435 0.000000029 0.000005047 25 1 0.000000674 -0.000002179 -0.000000485 26 1 -0.000000142 -0.000002166 0.000001221 27 1 0.000000821 0.000002522 -0.000002008 28 1 0.000000260 0.000002746 -0.000000295 29 6 0.000006259 -0.000075757 0.000034115 30 8 -0.000011063 0.000034209 -0.000015845 31 6 -0.000005371 0.000012781 0.000004457 32 6 -0.000010302 -0.000001185 0.000008148 33 6 0.000007223 -0.000001363 0.000005645 34 6 0.000004886 0.000011747 -0.000002043 35 6 -0.000006849 -0.000005381 0.000001867 36 6 0.000008662 -0.000008495 -0.000004834 37 1 0.000001264 -0.000002615 -0.000002009 38 1 0.000000748 -0.000001741 0.000001640 39 1 0.000000893 -0.000000429 -0.000000665 40 1 -0.000001915 0.000003669 -0.000000057 41 1 0.000003328 -0.000000055 -0.000007110 42 6 0.000006591 0.000015677 0.000012881 43 6 -0.000007325 -0.000000696 -0.000015335 44 6 0.000003687 0.000002361 0.000007091 45 6 -0.000003397 -0.000010892 0.000008861 46 6 0.000001167 0.000009117 -0.000013204 47 6 0.000005057 -0.000004292 0.000003642 48 1 -0.000000946 0.000001331 -0.000001824 49 1 -0.000000374 0.000002551 0.000002683 50 1 0.000001868 0.000000985 -0.000000154 51 1 -0.000000322 -0.000002815 0.000000266 52 1 0.000001541 -0.000002783 0.000001615 53 6 -0.000028024 -0.000011225 0.000006476 54 6 0.000001327 0.000007294 -0.000001798 55 6 0.000003233 -0.000001557 0.000001396 56 6 -0.000004212 -0.000003653 0.000006055 57 6 -0.000003908 0.000000292 -0.000001494 58 6 0.000021219 0.000011119 -0.000003549 59 1 0.000000266 -0.000002454 -0.000000523 60 1 -0.000001694 -0.000003487 -0.000000156 61 1 -0.000001656 0.000000684 -0.000001438 62 1 -0.000000414 0.000002127 0.000002085 63 1 0.000003708 0.000000166 -0.000001201 64 6 -0.000002546 0.000000836 0.000029155 65 6 -0.000026155 0.000011745 -0.000017173 66 6 0.000021087 -0.000022985 -0.000005143 67 6 -0.000006974 0.000020111 0.000021578 68 6 -0.000014833 0.000006785 -0.000022857 69 6 0.000022332 -0.000031797 -0.000003402 70 1 -0.000002039 0.000005402 0.000004810 71 1 0.000000446 0.000000107 0.000004942 72 1 -0.000001794 -0.000001229 0.000000415 73 1 -0.000000880 -0.000000854 -0.000001962 74 1 0.000011860 -0.000002680 -0.000006523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075757 RMS 0.000014373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036204 RMS 0.000005967 Search for a local minimum. Step number 35 out of a maximum of 442 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 19 24 25 26 27 28 29 30 31 32 33 34 35 DE= -2.52D-07 DEPred=-1.94D-07 R= 1.30D+00 Trust test= 1.30D+00 RLast= 6.78D-03 DXMaxT set to 3.08D-01 ITU= 0 0 1 -1 1 1 -1 1 1 -1 1 -1 1 0 0 -1 -1 0 0 1 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00271 0.00467 0.00734 0.00881 0.01009 Eigenvalues --- 0.01460 0.01555 0.01604 0.01768 0.01825 Eigenvalues --- 0.01996 0.02141 0.02309 0.02516 0.02577 Eigenvalues --- 0.02697 0.02723 0.02760 0.02766 0.02786 Eigenvalues --- 0.02794 0.02796 0.02800 0.02804 0.02808 Eigenvalues --- 0.02812 0.02818 0.02820 0.02822 0.02823 Eigenvalues --- 0.02826 0.02833 0.02834 0.02840 0.02842 Eigenvalues --- 0.02844 0.02846 0.02851 0.02855 0.02860 Eigenvalues --- 0.02862 0.02863 0.02864 0.02864 0.02865 Eigenvalues --- 0.02866 0.02866 0.02867 0.02867 0.02868 Eigenvalues --- 0.02870 0.02871 0.02872 0.02872 0.02874 Eigenvalues --- 0.02876 0.02877 0.02878 0.02879 0.02880 Eigenvalues --- 0.02885 0.02888 0.02891 0.02936 0.02948 Eigenvalues --- 0.03561 0.03963 0.04664 0.05192 0.06893 Eigenvalues --- 0.08610 0.10541 0.11448 0.15019 0.15443 Eigenvalues --- 0.15758 0.15863 0.15902 0.15960 0.15980 Eigenvalues --- 0.15995 0.15997 0.15998 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16006 0.16013 0.16014 0.16021 Eigenvalues --- 0.16024 0.16041 0.16068 0.16146 0.16244 Eigenvalues --- 0.20215 0.20761 0.21611 0.21900 0.21954 Eigenvalues --- 0.21990 0.21996 0.22000 0.22001 0.22004 Eigenvalues --- 0.22009 0.22014 0.22021 0.22033 0.22156 Eigenvalues --- 0.23373 0.23485 0.23508 0.23621 0.23843 Eigenvalues --- 0.24322 0.24496 0.24837 0.24994 0.25275 Eigenvalues --- 0.25385 0.25651 0.25852 0.26521 0.27061 Eigenvalues --- 0.28111 0.28709 0.30276 0.31171 0.32355 Eigenvalues --- 0.33106 0.33172 0.33189 0.33204 0.33220 Eigenvalues --- 0.33224 0.33231 0.33233 0.33236 0.33242 Eigenvalues --- 0.33259 0.33275 0.33284 0.33293 0.33298 Eigenvalues --- 0.33301 0.33309 0.33316 0.33319 0.33335 Eigenvalues --- 0.33346 0.33371 0.33387 0.33413 0.33514 Eigenvalues --- 0.33773 0.34010 0.34360 0.34825 0.35561 Eigenvalues --- 0.38485 0.40717 0.44588 0.45513 0.47097 Eigenvalues --- 0.49635 0.50191 0.50244 0.50271 0.50281 Eigenvalues --- 0.50362 0.50383 0.50435 0.50554 0.50746 Eigenvalues --- 0.50859 0.51333 0.52789 0.54013 0.54375 Eigenvalues --- 0.54796 0.54983 0.55555 0.55656 0.55898 Eigenvalues --- 0.55954 0.56301 0.56398 0.56402 0.56430 Eigenvalues --- 0.56480 0.56542 0.56572 0.56654 0.56670 Eigenvalues --- 0.56721 0.56737 0.56839 0.56968 0.57013 Eigenvalues --- 0.57017 0.57156 0.57183 0.58523 0.59431 Eigenvalues --- 1.00497 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.25807358D-07. 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: 1.49773 -0.38030 -0.11427 -0.05086 0.06648 RFO-DIIS coefs: -0.01080 -0.01149 0.00351 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00076064 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93429 0.00002 0.00003 0.00006 0.00010 2.93438 R2 2.92788 0.00002 0.00005 0.00007 0.00012 2.92801 R3 2.98419 -0.00002 -0.00006 -0.00007 -0.00013 2.98406 R4 2.86406 -0.00001 -0.00004 -0.00001 -0.00005 2.86401 R5 2.57064 -0.00002 -0.00002 -0.00002 -0.00003 2.57060 R6 2.79447 0.00001 0.00001 0.00002 0.00003 2.79450 R7 2.94723 0.00003 0.00009 0.00009 0.00018 2.94741 R8 2.79963 0.00001 0.00002 0.00000 0.00002 2.79965 R9 2.93739 -0.00001 -0.00001 -0.00003 -0.00004 2.93735 R10 2.94544 -0.00002 -0.00011 -0.00003 -0.00014 2.94529 R11 2.86105 0.00001 0.00000 0.00001 0.00001 2.86106 R12 2.56364 -0.00002 0.00001 -0.00001 -0.00000 2.56364 R13 2.80086 -0.00000 -0.00003 0.00001 -0.00002 2.80083 R14 2.80549 -0.00003 -0.00013 -0.00001 -0.00014 2.80535 R15 2.65448 0.00002 0.00005 0.00002 0.00007 2.65455 R16 2.65555 -0.00000 -0.00000 -0.00001 -0.00001 2.65555 R17 2.63576 -0.00002 -0.00005 -0.00002 -0.00007 2.63569 R18 2.05104 0.00000 -0.00000 0.00000 -0.00000 2.05104 R19 2.63775 0.00003 0.00004 0.00003 0.00007 2.63782 R20 2.05388 0.00000 -0.00000 0.00001 0.00000 2.05388 R21 2.63850 -0.00001 -0.00003 -0.00002 -0.00005 2.63845 R22 2.05345 0.00000 -0.00001 0.00001 -0.00000 2.05345 R23 2.63492 0.00002 0.00003 0.00002 0.00005 2.63498 R24 2.05372 0.00000 -0.00001 0.00001 0.00000 2.05372 R25 2.05158 0.00000 -0.00000 0.00000 0.00000 2.05158 R26 2.65515 -0.00000 0.00001 -0.00000 0.00000 2.65515 R27 2.65427 0.00000 0.00001 -0.00000 0.00001 2.65428 R28 2.63453 0.00001 0.00001 0.00001 0.00002 2.63455 R29 2.05167 0.00000 -0.00000 0.00001 0.00001 2.05167 R30 2.63877 0.00000 -0.00001 -0.00000 -0.00001 2.63876 R31 2.05373 0.00000 -0.00001 0.00001 0.00000 2.05374 R32 2.63735 0.00001 0.00002 0.00001 0.00003 2.63738 R33 2.05370 0.00000 -0.00000 0.00001 0.00000 2.05370 R34 2.63585 0.00000 -0.00002 0.00000 -0.00001 2.63584 R35 2.05390 0.00000 -0.00001 0.00001 0.00000 2.05391 R36 2.05213 0.00000 -0.00000 0.00001 0.00001 2.05213 R37 2.26264 0.00004 0.00001 0.00003 0.00004 2.26268 R38 2.65205 -0.00000 -0.00000 -0.00000 -0.00001 2.65204 R39 2.65519 0.00001 0.00002 0.00001 0.00003 2.65522 R40 2.64074 0.00001 0.00001 0.00001 0.00002 2.64075 R41 2.04640 0.00000 -0.00000 0.00001 0.00001 2.04641 R42 2.63450 -0.00000 -0.00000 -0.00000 -0.00001 2.63449 R43 2.05426 0.00000 -0.00001 0.00001 0.00000 2.05427 R44 2.63822 0.00001 0.00002 0.00001 0.00003 2.63825 R45 2.05414 0.00000 -0.00001 0.00001 -0.00000 2.05414 R46 2.63303 -0.00000 -0.00001 -0.00000 -0.00001 2.63303 R47 2.05371 0.00000 -0.00000 0.00001 0.00000 2.05372 R48 2.05043 0.00000 -0.00000 0.00001 0.00000 2.05044 R49 2.65528 0.00000 0.00001 -0.00000 0.00001 2.65529 R50 2.65525 -0.00000 0.00000 -0.00000 0.00000 2.65525 R51 2.63533 0.00001 0.00001 0.00001 0.00002 2.63535 R52 2.05248 0.00000 -0.00001 0.00001 -0.00000 2.05248 R53 2.63803 0.00000 -0.00000 -0.00000 -0.00000 2.63803 R54 2.05390 0.00000 -0.00001 0.00001 0.00000 2.05391 R55 2.63853 0.00001 0.00002 0.00001 0.00003 2.63856 R56 2.05363 0.00000 -0.00000 0.00000 0.00000 2.05363 R57 2.63542 -0.00000 -0.00002 -0.00000 -0.00002 2.63540 R58 2.05370 0.00000 -0.00001 0.00001 0.00000 2.05370 R59 2.05159 0.00000 0.00000 -0.00000 0.00000 2.05159 R60 2.66128 0.00000 0.00001 0.00000 0.00001 2.66128 R61 2.65897 -0.00002 -0.00002 -0.00002 -0.00004 2.65893 R62 2.63232 0.00000 0.00000 0.00000 0.00001 2.63233 R63 2.04847 0.00000 0.00001 0.00000 0.00001 2.04848 R64 2.63872 0.00001 0.00001 0.00000 0.00001 2.63873 R65 2.05385 0.00000 -0.00000 0.00001 0.00000 2.05386 R66 2.63658 0.00001 0.00002 0.00000 0.00002 2.63659 R67 2.05357 0.00000 -0.00001 0.00001 -0.00000 2.05357 R68 2.63398 0.00001 -0.00000 0.00001 0.00001 2.63399 R69 2.05372 0.00000 -0.00000 0.00001 0.00000 2.05373 R70 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R71 2.64789 0.00002 0.00005 0.00002 0.00006 2.64796 R72 2.65663 -0.00002 -0.00003 -0.00003 -0.00006 2.65657 R73 2.64029 -0.00001 -0.00003 -0.00002 -0.00004 2.64025 R74 2.04395 0.00001 0.00002 0.00001 0.00003 2.04398 R75 2.63254 0.00002 0.00004 0.00002 0.00006 2.63260 R76 2.05411 0.00000 -0.00001 0.00001 0.00000 2.05412 R77 2.63801 -0.00001 -0.00003 -0.00001 -0.00004 2.63797 R78 2.05386 0.00000 -0.00001 0.00001 -0.00000 2.05386 R79 2.63100 0.00002 0.00003 0.00002 0.00005 2.63105 R80 2.05377 0.00000 -0.00000 0.00001 0.00001 2.05377 R81 2.05090 0.00001 -0.00002 0.00002 0.00000 2.05090 A1 1.88568 0.00000 -0.00004 -0.00001 -0.00005 1.88563 A2 1.65495 -0.00000 0.00002 -0.00005 -0.00003 1.65492 A3 2.06900 -0.00000 0.00018 -0.00009 0.00009 2.06909 A4 1.66284 -0.00000 -0.00002 0.00004 0.00002 1.66286 A5 2.13579 0.00000 -0.00014 0.00007 -0.00007 2.13572 A6 1.94984 0.00000 0.00000 0.00004 0.00004 1.94988 A7 1.88750 0.00001 0.00001 0.00001 0.00002 1.88751 A8 2.16813 -0.00000 0.00006 -0.00001 0.00006 2.16819 A9 2.22755 -0.00000 -0.00007 -0.00000 -0.00007 2.22748 A10 1.90460 -0.00001 -0.00003 -0.00002 -0.00006 1.90454 A11 2.22393 0.00002 0.00003 0.00004 0.00007 2.22400 A12 2.15310 -0.00001 -0.00000 -0.00002 -0.00002 2.15308 A13 1.86909 0.00000 -0.00003 -0.00004 -0.00007 1.86902 A14 1.65549 -0.00000 0.00002 -0.00002 -0.00001 1.65548 A15 2.04842 -0.00001 -0.00012 -0.00005 -0.00018 2.04824 A16 1.65937 -0.00000 0.00004 0.00003 0.00007 1.65944 A17 2.05418 0.00001 0.00013 0.00006 0.00019 2.05437 A18 2.10410 0.00001 -0.00003 0.00003 -0.00000 2.10410 A19 1.90240 0.00001 -0.00002 0.00003 0.00001 1.90241 A20 2.17335 0.00000 -0.00001 0.00003 0.00001 2.17337 A21 2.20684 -0.00001 0.00004 -0.00006 -0.00002 2.20682 A22 1.89420 -0.00001 0.00000 -0.00004 -0.00004 1.89416 A23 2.21458 0.00001 -0.00014 0.00010 -0.00004 2.21454 A24 2.17416 -0.00000 0.00014 -0.00006 0.00008 2.17424 A25 2.11448 0.00000 0.00003 0.00001 0.00004 2.11452 A26 2.10296 0.00000 0.00001 0.00000 0.00001 2.10297 A27 2.06542 -0.00001 -0.00004 -0.00001 -0.00005 2.06536 A28 2.10871 0.00000 0.00002 0.00001 0.00003 2.10874 A29 2.08667 -0.00000 -0.00003 -0.00001 -0.00004 2.08663 A30 2.08757 0.00000 0.00001 0.00000 0.00001 2.08758 A31 2.09875 0.00000 0.00001 -0.00000 0.00001 2.09876 A32 2.08762 0.00000 0.00002 0.00002 0.00003 2.08765 A33 2.09681 -0.00000 -0.00003 -0.00001 -0.00004 2.09676 A34 2.08602 -0.00000 -0.00002 -0.00000 -0.00002 2.08600 A35 2.09855 -0.00000 -0.00002 -0.00002 -0.00004 2.09851 A36 2.09861 0.00001 0.00004 0.00002 0.00006 2.09867 A37 2.09892 -0.00000 0.00000 -0.00000 0.00000 2.09892 A38 2.09673 0.00000 0.00002 0.00002 0.00004 2.09677 A39 2.08753 -0.00000 -0.00002 -0.00002 -0.00004 2.08750 A40 2.10849 0.00000 0.00002 0.00001 0.00003 2.10852 A41 2.07965 0.00000 0.00003 0.00001 0.00004 2.07969 A42 2.09503 -0.00000 -0.00005 -0.00002 -0.00007 2.09496 A43 2.11679 -0.00000 -0.00003 0.00000 -0.00003 2.11676 A44 2.09804 -0.00000 0.00004 -0.00001 0.00003 2.09808 A45 2.06832 0.00000 -0.00001 0.00000 -0.00000 2.06831 A46 2.10584 0.00000 0.00000 0.00000 0.00001 2.10585 A47 2.08605 -0.00000 0.00000 -0.00000 -0.00000 2.08605 A48 2.09130 -0.00000 -0.00001 -0.00000 -0.00001 2.09129 A49 2.09962 -0.00000 -0.00000 -0.00000 -0.00001 2.09961 A50 2.08689 -0.00000 -0.00001 -0.00000 -0.00001 2.08688 A51 2.09668 0.00000 0.00001 0.00001 0.00002 2.09670 A52 2.08717 -0.00000 -0.00000 -0.00000 -0.00000 2.08717 A53 2.09784 0.00000 0.00001 0.00001 0.00002 2.09786 A54 2.09817 -0.00000 -0.00001 -0.00001 -0.00002 2.09815 A55 2.09767 -0.00000 0.00000 0.00000 0.00000 2.09768 A56 2.09748 -0.00000 -0.00001 -0.00001 -0.00002 2.09746 A57 2.08803 0.00000 0.00001 0.00000 0.00002 2.08804 A58 2.10772 0.00000 0.00000 -0.00000 0.00000 2.10772 A59 2.08133 -0.00000 -0.00001 0.00000 -0.00001 2.08132 A60 2.09413 0.00000 0.00001 -0.00000 0.00001 2.09414 A61 1.69775 0.00001 0.00004 0.00004 0.00008 1.69783 A62 2.25846 -0.00002 -0.00008 -0.00005 -0.00013 2.25833 A63 2.32693 0.00001 0.00004 0.00001 0.00005 2.32698 A64 2.12903 0.00001 0.00000 -0.00000 -0.00000 2.12903 A65 2.08948 -0.00000 -0.00000 0.00001 0.00001 2.08949 A66 2.06466 -0.00000 -0.00000 -0.00001 -0.00001 2.06465 A67 2.10454 0.00000 0.00000 0.00000 0.00001 2.10454 A68 2.08835 0.00000 0.00001 0.00000 0.00002 2.08836 A69 2.09030 -0.00000 -0.00001 -0.00001 -0.00002 2.09028 A70 2.10369 0.00000 0.00000 0.00000 0.00001 2.10369 A71 2.08275 -0.00000 -0.00002 -0.00001 -0.00002 2.08273 A72 2.09675 0.00000 0.00001 0.00001 0.00002 2.09677 A73 2.08342 -0.00000 -0.00001 -0.00001 -0.00001 2.08341 A74 2.10054 0.00000 0.00002 0.00000 0.00002 2.10056 A75 2.09922 0.00000 -0.00001 0.00000 -0.00001 2.09921 A76 2.09776 0.00000 0.00000 0.00000 0.00001 2.09777 A77 2.09885 0.00000 -0.00000 0.00000 -0.00000 2.09885 A78 2.08657 -0.00000 0.00000 -0.00000 -0.00000 2.08657 A79 2.11230 0.00000 -0.00000 0.00000 0.00000 2.11230 A80 2.08869 0.00000 0.00001 0.00000 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-0.00007 -0.00005 -0.00012 -0.06782 D199 0.02977 0.00000 0.00008 0.00005 0.00013 0.02991 D200 -3.10903 0.00000 0.00013 0.00005 0.00018 -3.10886 D201 0.01316 -0.00000 0.00000 0.00002 0.00003 0.01319 D202 -3.13468 -0.00000 0.00001 0.00001 0.00002 -3.13466 D203 -3.12294 0.00000 0.00008 0.00005 0.00014 -3.12280 D204 0.01241 0.00000 0.00009 0.00004 0.00013 0.01254 D205 0.00959 0.00000 0.00006 0.00003 0.00009 0.00968 D206 3.14116 0.00000 0.00003 0.00001 0.00004 3.14121 D207 -3.12569 0.00000 0.00005 0.00004 0.00009 -3.12560 D208 0.00588 0.00000 0.00002 0.00003 0.00005 0.00593 D209 -0.01219 -0.00000 -0.00005 -0.00004 -0.00009 -0.01227 D210 3.12435 -0.00000 -0.00005 -0.00001 -0.00007 3.12428 D211 3.13942 -0.00000 -0.00002 -0.00002 -0.00004 3.13938 D212 -0.00723 0.00000 -0.00003 -0.00000 -0.00003 -0.00725 D213 -0.00787 -0.00000 -0.00002 -0.00000 -0.00002 -0.00789 D214 3.13095 0.00000 -0.00007 0.00000 -0.00007 3.13088 D215 3.13875 -0.00000 -0.00002 -0.00002 -0.00004 3.13870 D216 -0.00562 -0.00000 -0.00006 -0.00002 -0.00008 -0.00570 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003708 0.001800 NO RMS Displacement 0.000761 0.001200 YES Predicted change in Energy=-6.232987D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C43H30O Framework group C1[X(C43H30O)] Deg. of freedom 216 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 -1.245642 0.053709 0.761051 2 6 0 -0.803613 -1.210552 -0.024741 3 6 0 0.554332 -1.280442 0.014377 4 6 0 1.103456 -0.085942 0.853607 5 6 0 0.702602 1.218068 0.108651 6 6 0 -0.650537 1.294093 0.048278 7 6 0 -1.404015 2.382442 -0.623724 8 6 0 -2.263187 2.113123 -1.701936 9 6 0 -2.948902 3.144036 -2.344065 10 6 0 -2.791821 4.464428 -1.919388 11 6 0 -1.936015 4.746891 -0.852987 12 6 0 -1.246490 3.717278 -0.213674 13 1 0 -0.582353 3.941037 0.615475 14 1 0 -1.803173 5.771759 -0.516686 15 1 0 -3.329637 5.266906 -2.416948 16 1 0 -3.604821 2.913944 -3.179593 17 1 0 -2.377937 1.092560 -2.053072 18 6 0 1.665449 2.181953 -0.474939 19 6 0 2.562838 2.897857 0.335199 20 6 0 3.450633 3.814845 -0.225687 21 6 0 3.465758 4.027135 -1.605744 22 6 0 2.582966 3.318120 -2.421704 23 6 0 1.689686 2.405024 -1.861486 24 1 0 0.999991 1.859671 -2.498808 25 1 0 2.586489 3.475896 -3.497065 26 1 0 4.160660 4.740046 -2.041571 27 1 0 4.133287 4.363102 0.418140 28 1 0 2.561284 2.735050 1.408621 29 6 0 -0.100525 -0.055368 1.842884 30 8 0 -0.184898 -0.107024 3.036148 31 6 0 2.522250 -0.193296 1.371019 32 6 0 2.808081 -0.295666 2.741182 33 6 0 4.128851 -0.396853 3.186298 34 6 0 5.184832 -0.398441 2.276105 35 6 0 4.911992 -0.297961 0.910616 36 6 0 3.595861 -0.196687 0.464598 37 1 0 3.400371 -0.119783 -0.599915 38 1 0 5.724149 -0.298174 0.188472 39 1 0 6.211115 -0.477164 2.625568 40 1 0 4.327064 -0.474437 4.252327 41 1 0 1.997401 -0.294651 3.459160 42 6 0 1.425638 -2.260918 -0.674372 43 6 0 1.437602 -2.319887 -2.078200 44 6 0 2.247396 -3.237452 -2.746878 45 6 0 3.058121 -4.114953 -2.024737 46 6 0 3.056234 -4.065125 -0.629362 47 6 0 2.252342 -3.143576 0.041010 48 1 0 2.261273 -3.107393 1.126025 49 1 0 3.684630 -4.743546 -0.058453 50 1 0 3.687731 -4.831627 -2.545281 51 1 0 2.242859 -3.266875 -3.833350 52 1 0 0.802757 -1.642402 -2.641811 53 6 0 -1.737439 -2.150635 -0.681265 54 6 0 -1.468520 -3.532249 -0.727190 55 6 0 -2.342435 -4.412770 -1.360682 56 6 0 -3.510610 -3.939381 -1.961579 57 6 0 -3.802350 -2.576029 -1.908581 58 6 0 -2.932181 -1.695141 -1.268542 59 1 0 -3.192599 -0.644692 -1.208929 60 1 0 -4.715408 -2.194513 -2.357887 61 1 0 -4.191401 -4.627518 -2.455457 62 1 0 -2.111191 -5.474588 -1.378660 63 1 0 -0.571695 -3.917905 -0.255972 64 6 0 -2.620416 0.066280 1.398843 65 6 0 -3.412994 1.215655 1.518131 66 6 0 -4.634469 1.178079 2.195357 67 6 0 -5.083580 -0.003307 2.781346 68 6 0 -4.291938 -1.149779 2.694224 69 6 0 -3.076439 -1.111447 2.016308 70 1 0 -2.470417 -2.010483 1.968064 71 1 0 -4.617376 -2.076882 3.158685 72 1 0 -6.033937 -0.030142 3.307988 73 1 0 -5.230491 2.084352 2.265918 74 1 0 -3.086233 2.153695 1.090085 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0957688 0.0818078 0.0621599 Standard basis: 6-31G(d) (6D, 7F) There are 720 symmetry adapted cartesian basis functions of A symmetry. There are 720 symmetry adapted basis functions of A symmetry. 720 basis functions, 1352 primitive gaussians, 720 cartesian basis functions 148 alpha electrons 148 beta electrons nuclear repulsion energy 5100.5405349536 Hartrees. NAtoms= 74 NActive= 74 NUniq= 74 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T 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= 720 RedAO= T EigKep= 3.03D-04 NBF= 720 NBsUse= 720 1.00D-06 EigRej= -1.00D+00 NBFU= 720 Initial guess from the checkpoint file: "/scratch/webmo-5066/610412/Gau-6467.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000020 0.000023 -0.000138 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1731.81693690 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=T 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 0.000012784 0.000014103 -0.000007560 2 6 0.000012842 0.000013860 0.000002280 3 6 -0.000016945 -0.000016152 0.000008754 4 6 0.000004428 0.000007262 -0.000004040 5 6 -0.000006800 0.000006879 0.000019229 6 6 0.000000354 0.000005097 -0.000014479 7 6 0.000012710 -0.000016995 0.000003149 8 6 0.000000538 -0.000003236 -0.000001813 9 6 -0.000000414 0.000001048 0.000007372 10 6 0.000005373 0.000004444 -0.000008172 11 6 -0.000008895 -0.000006480 -0.000001020 12 6 -0.000003359 0.000008767 0.000003127 13 1 0.000000180 0.000001562 -0.000000018 14 1 0.000003140 -0.000001000 -0.000000001 15 1 0.000000308 -0.000001925 0.000001150 16 1 -0.000001275 -0.000000034 -0.000000474 17 1 -0.000001432 0.000001155 0.000001635 18 6 0.000000502 -0.000004454 -0.000016184 19 6 -0.000001061 -0.000002849 0.000000989 20 6 0.000000033 0.000000065 0.000001613 21 6 0.000001541 0.000000445 -0.000000197 22 6 0.000000824 -0.000001271 -0.000001762 23 6 0.000000625 0.000006554 0.000007257 24 1 -0.000000540 -0.000000779 0.000000514 25 1 0.000000280 -0.000000586 0.000001021 26 1 0.000000603 -0.000000224 0.000000641 27 1 0.000000006 0.000001060 -0.000001961 28 1 -0.000000520 0.000001278 -0.000000058 29 6 -0.000010981 -0.000027296 0.000014248 30 8 0.000001021 0.000013123 -0.000008626 31 6 0.000000254 -0.000000626 -0.000002647 32 6 -0.000005015 0.000001999 0.000005061 33 6 0.000003473 -0.000000920 0.000002618 34 6 -0.000000330 0.000001669 -0.000000842 35 6 -0.000000338 0.000001297 -0.000000712 36 6 0.000002239 -0.000002469 -0.000003016 37 1 0.000000244 -0.000001198 -0.000002509 38 1 -0.000000017 -0.000000427 0.000000818 39 1 0.000000203 0.000001236 0.000000363 40 1 -0.000000305 0.000001698 0.000000169 41 1 0.000001801 -0.000001950 -0.000004269 42 6 -0.000001618 0.000004889 -0.000001534 43 6 0.000000580 0.000001155 -0.000002723 44 6 -0.000000295 0.000002612 0.000002757 45 6 -0.000001234 -0.000001462 0.000002513 46 6 0.000001351 -0.000001749 -0.000002136 47 6 -0.000000313 0.000001548 -0.000003464 48 1 0.000000565 -0.000000006 0.000000167 49 1 -0.000001746 0.000002525 0.000001207 50 1 0.000001013 0.000000719 -0.000000238 51 1 0.000000762 -0.000001761 -0.000000791 52 1 0.000000161 -0.000000975 0.000000199 53 6 -0.000008180 -0.000005474 0.000009514 54 6 -0.000000428 -0.000000331 -0.000001178 55 6 0.000002282 -0.000001547 0.000000536 56 6 -0.000001185 -0.000003154 -0.000002213 57 6 -0.000003983 0.000002284 0.000003901 58 6 0.000009897 0.000002879 -0.000005805 59 1 -0.000000339 -0.000000346 -0.000000172 60 1 -0.000000042 -0.000002666 -0.000000002 61 1 -0.000000498 0.000000204 0.000000122 62 1 -0.000000728 0.000001561 0.000000427 63 1 0.000000031 0.000001535 -0.000000867 64 6 -0.000002877 0.000000391 0.000002553 65 6 -0.000008975 0.000004852 -0.000004605 66 6 0.000007786 -0.000008699 0.000000540 67 6 -0.000000878 0.000005473 0.000008019 68 6 -0.000006573 0.000003750 -0.000008349 69 6 0.000007953 -0.000009805 0.000000747 70 1 -0.000002438 0.000000647 0.000000132 71 1 -0.000000524 -0.000000331 0.000001228 72 1 -0.000001063 -0.000001075 -0.000000731 73 1 -0.000000586 -0.000000209 -0.000001077 74 1 0.000004044 -0.000001165 -0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027296 RMS 0.000005266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015363 RMS 0.000002276 Search for a local minimum. Step number 36 out of a maximum of 442 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 19 24 25 26 27 28 29 30 31 32 33 34 35 36 DE= -5.24D-08 DEPred=-6.23D-08 R= 8.41D-01 Trust test= 8.41D-01 RLast= 3.68D-03 DXMaxT set to 3.08D-01 ITU= 0 0 0 1 -1 1 1 -1 1 1 -1 1 -1 1 0 0 -1 -1 0 0 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00267 0.00454 0.00730 0.00882 0.00998 Eigenvalues --- 0.01453 0.01537 0.01559 0.01760 0.01834 Eigenvalues --- 0.02010 0.02141 0.02306 0.02538 0.02577 Eigenvalues --- 0.02686 0.02704 0.02754 0.02774 0.02781 Eigenvalues --- 0.02794 0.02797 0.02803 0.02806 0.02808 Eigenvalues --- 0.02812 0.02817 0.02820 0.02823 0.02824 Eigenvalues --- 0.02831 0.02834 0.02837 0.02840 0.02842 Eigenvalues --- 0.02845 0.02846 0.02850 0.02855 0.02858 Eigenvalues --- 0.02863 0.02863 0.02864 0.02864 0.02865 Eigenvalues --- 0.02865 0.02866 0.02867 0.02867 0.02869 Eigenvalues --- 0.02871 0.02871 0.02872 0.02873 0.02874 Eigenvalues --- 0.02876 0.02877 0.02878 0.02880 0.02883 Eigenvalues --- 0.02887 0.02888 0.02898 0.02935 0.02941 Eigenvalues --- 0.03385 0.03761 0.04565 0.05183 0.06900 Eigenvalues --- 0.08532 0.10585 0.11826 0.14970 0.15321 Eigenvalues --- 0.15744 0.15858 0.15883 0.15959 0.15979 Eigenvalues --- 0.15995 0.15997 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16003 0.16006 0.16013 0.16017 0.16021 Eigenvalues --- 0.16031 0.16040 0.16090 0.16163 0.16287 Eigenvalues --- 0.19616 0.20793 0.21551 0.21889 0.21951 Eigenvalues --- 0.21991 0.21994 0.22000 0.22001 0.22004 Eigenvalues --- 0.22005 0.22013 0.22019 0.22037 0.22103 Eigenvalues --- 0.23375 0.23475 0.23495 0.23625 0.23937 Eigenvalues --- 0.24267 0.24596 0.24829 0.25038 0.25285 Eigenvalues --- 0.25354 0.25673 0.25815 0.26592 0.27121 Eigenvalues --- 0.28021 0.28849 0.30301 0.31236 0.32262 Eigenvalues --- 0.33110 0.33160 0.33187 0.33204 0.33219 Eigenvalues --- 0.33224 0.33231 0.33233 0.33236 0.33242 Eigenvalues --- 0.33259 0.33275 0.33284 0.33294 0.33298 Eigenvalues --- 0.33301 0.33309 0.33316 0.33319 0.33335 Eigenvalues --- 0.33345 0.33372 0.33388 0.33414 0.33508 Eigenvalues --- 0.33774 0.33999 0.34411 0.34720 0.35573 Eigenvalues --- 0.38402 0.40736 0.44800 0.45912 0.46954 Eigenvalues --- 0.49634 0.50186 0.50244 0.50256 0.50279 Eigenvalues --- 0.50288 0.50393 0.50405 0.50559 0.50726 Eigenvalues --- 0.50828 0.51357 0.52718 0.53973 0.54359 Eigenvalues --- 0.54847 0.54988 0.55557 0.55601 0.55903 Eigenvalues --- 0.55962 0.56259 0.56360 0.56408 0.56428 Eigenvalues --- 0.56472 0.56511 0.56596 0.56656 0.56670 Eigenvalues --- 0.56735 0.56746 0.56839 0.57012 0.57016 Eigenvalues --- 0.57044 0.57168 0.57403 0.57980 0.58585 Eigenvalues --- 1.00002 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-3.02731229D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.44254 -0.38226 -0.15221 0.09692 -0.00499 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00026003 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93438 0.00000 0.00006 -0.00003 0.00002 2.93441 R2 2.92801 0.00000 0.00007 -0.00001 0.00006 2.92806 R3 2.98406 -0.00001 -0.00007 -0.00001 -0.00008 2.98398 R4 2.86401 0.00000 -0.00003 0.00000 -0.00003 2.86398 R5 2.57060 -0.00001 -0.00002 -0.00001 -0.00003 2.57057 R6 2.79450 0.00001 0.00002 0.00000 0.00002 2.79452 R7 2.94741 0.00001 0.00010 -0.00002 0.00008 2.94749 R8 2.79965 -0.00000 0.00001 -0.00002 -0.00000 2.79965 R9 2.93735 -0.00000 -0.00003 -0.00001 -0.00004 2.93730 R10 2.94529 -0.00000 -0.00007 0.00003 -0.00004 2.94525 R11 2.86106 0.00000 0.00000 -0.00001 -0.00001 2.86105 R12 2.56364 -0.00001 -0.00001 -0.00001 -0.00002 2.56361 R13 2.80083 0.00000 -0.00001 0.00001 0.00001 2.80084 R14 2.80535 0.00000 -0.00006 0.00002 -0.00003 2.80532 R15 2.65455 0.00000 0.00003 -0.00002 0.00001 2.65456 R16 2.65555 -0.00000 -0.00001 -0.00000 -0.00001 2.65554 R17 2.63569 -0.00000 -0.00003 0.00001 -0.00002 2.63567 R18 2.05104 0.00000 0.00000 0.00001 0.00001 2.05105 R19 2.63782 0.00001 0.00003 -0.00001 0.00003 2.63784 R20 2.05388 0.00000 0.00000 -0.00000 -0.00000 2.05388 R21 2.63845 -0.00000 -0.00002 0.00001 -0.00002 2.63843 R22 2.05345 0.00000 -0.00000 -0.00000 -0.00000 2.05345 R23 2.63498 0.00001 0.00003 -0.00001 0.00002 2.63500 R24 2.05372 0.00000 0.00000 0.00000 0.00000 2.05373 R25 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R26 2.65515 -0.00000 -0.00000 -0.00001 -0.00001 2.65514 R27 2.65428 -0.00000 0.00000 -0.00001 -0.00001 2.65428 R28 2.63455 0.00000 0.00001 -0.00001 0.00000 2.63455 R29 2.05167 0.00000 0.00000 0.00000 0.00000 2.05168 R30 2.63876 0.00000 -0.00000 0.00000 0.00000 2.63876 R31 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R32 2.63738 0.00000 0.00001 -0.00001 0.00001 2.63739 R33 2.05370 0.00000 0.00000 -0.00000 -0.00000 2.05370 R34 2.63584 0.00000 -0.00000 0.00001 0.00000 2.63584 R35 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R36 2.05213 0.00000 0.00000 0.00000 0.00000 2.05214 R37 2.26268 0.00002 0.00002 -0.00000 0.00002 2.26270 R38 2.65204 -0.00000 -0.00001 -0.00000 -0.00001 2.65203 R39 2.65522 0.00000 0.00001 -0.00001 0.00001 2.65522 R40 2.64075 0.00000 0.00001 0.00000 0.00001 2.64076 R41 2.04641 -0.00000 0.00000 -0.00000 -0.00000 2.04640 R42 2.63449 -0.00000 -0.00000 0.00000 -0.00000 2.63449 R43 2.05427 0.00000 0.00000 -0.00000 0.00000 2.05427 R44 2.63825 0.00000 0.00001 -0.00001 0.00001 2.63825 R45 2.05414 0.00000 -0.00000 -0.00000 -0.00000 2.05414 R46 2.63303 0.00000 -0.00000 0.00000 -0.00000 2.63302 R47 2.05372 0.00000 0.00000 -0.00000 0.00000 2.05372 R48 2.05044 0.00000 -0.00000 0.00000 0.00000 2.05044 R49 2.65529 -0.00000 0.00000 -0.00000 -0.00000 2.65528 R50 2.65525 -0.00000 -0.00000 -0.00000 -0.00001 2.65524 R51 2.63535 0.00000 0.00001 -0.00000 0.00001 2.63536 R52 2.05248 0.00000 -0.00000 0.00000 0.00000 2.05248 R53 2.63803 -0.00000 -0.00000 0.00000 -0.00000 2.63802 R54 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R55 2.63856 0.00000 0.00001 -0.00000 0.00001 2.63857 R56 2.05363 0.00000 -0.00000 -0.00000 -0.00000 2.05363 R57 2.63540 0.00000 -0.00001 0.00000 -0.00001 2.63540 R58 2.05370 0.00000 0.00000 0.00000 0.00000 2.05370 R59 2.05159 -0.00000 0.00000 -0.00000 0.00000 2.05159 R60 2.66128 -0.00000 0.00000 -0.00001 -0.00001 2.66128 R61 2.65893 -0.00001 -0.00002 -0.00000 -0.00003 2.65891 R62 2.63233 0.00000 0.00000 -0.00000 -0.00000 2.63233 R63 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R64 2.63873 0.00000 0.00001 0.00000 0.00001 2.63874 R65 2.05386 0.00000 0.00000 -0.00000 0.00000 2.05386 R66 2.63659 -0.00000 0.00001 -0.00000 0.00000 2.63659 R67 2.05357 0.00000 -0.00000 -0.00000 -0.00000 2.05357 R68 2.63399 0.00000 0.00001 0.00000 0.00001 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-3.14063 -0.00000 0.00000 -0.00002 -0.00002 -3.14065 D163 3.13809 -0.00000 -0.00001 -0.00001 -0.00002 3.13808 D164 -0.00031 -0.00000 -0.00001 -0.00003 -0.00004 -0.00034 D165 0.00937 0.00000 -0.00000 0.00001 0.00001 0.00938 D166 -3.13518 0.00000 -0.00000 0.00001 0.00001 -3.13517 D167 -3.13539 0.00000 -0.00000 0.00003 0.00003 -3.13536 D168 0.00324 0.00000 -0.00000 0.00003 0.00003 0.00327 D169 -3.12783 0.00000 0.00001 -0.00000 0.00001 -3.12782 D170 0.02199 0.00000 -0.00002 0.00001 -0.00000 0.02199 D171 0.02549 0.00000 -0.00000 0.00001 0.00001 0.02550 D172 -3.10788 0.00000 -0.00003 0.00003 -0.00000 -3.10788 D173 3.12155 -0.00000 -0.00001 -0.00001 -0.00001 3.12154 D174 -0.03937 0.00000 0.00002 -0.00002 -0.00000 -0.03938 D175 -0.03175 -0.00000 0.00000 -0.00002 -0.00001 -0.03177 D176 3.09051 -0.00000 0.00003 -0.00003 -0.00000 3.09051 D177 -0.00382 0.00000 -0.00001 0.00001 -0.00000 -0.00382 D178 -3.13877 0.00000 -0.00000 0.00002 0.00001 -3.13875 D179 3.12956 -0.00000 0.00002 -0.00001 0.00001 3.12957 D180 -0.00539 0.00000 0.00003 0.00000 0.00003 -0.00537 D181 -0.01241 -0.00000 0.00001 -0.00001 -0.00000 -0.01241 D182 3.14154 0.00000 0.00002 -0.00001 0.00001 3.14156 D183 3.12250 -0.00000 0.00001 -0.00003 -0.00002 3.12248 D184 -0.00674 -0.00000 0.00002 -0.00002 -0.00000 -0.00674 D185 0.00622 0.00000 -0.00001 0.00001 0.00000 0.00622 D186 -3.12474 -0.00000 -0.00001 -0.00000 -0.00002 -3.12476 D187 3.13545 -0.00000 -0.00002 -0.00000 -0.00002 3.13543 D188 0.00450 -0.00000 -0.00002 -0.00001 -0.00004 0.00446 D189 0.01635 0.00000 -0.00000 0.00001 0.00001 0.01636 D190 -3.10600 -0.00000 -0.00003 0.00003 -0.00000 -3.10600 D191 -3.13581 0.00000 0.00001 0.00002 0.00003 -3.13578 D192 0.02503 0.00000 -0.00002 0.00004 0.00002 0.02505 D193 -3.06737 -0.00000 0.00001 -0.00001 0.00000 -3.06737 D194 0.06852 -0.00000 -0.00004 0.00002 -0.00002 0.06850 D195 -0.03242 -0.00000 -0.00004 0.00002 -0.00001 -0.03244 D196 3.10347 -0.00000 -0.00008 0.00005 -0.00003 3.10343 D197 3.07094 0.00000 -0.00000 -0.00000 -0.00000 3.07094 D198 -0.06782 -0.00000 0.00001 -0.00001 -0.00000 -0.06783 D199 0.02991 0.00000 0.00004 -0.00002 0.00001 0.02992 D200 -3.10886 -0.00000 0.00005 -0.00003 0.00001 -3.10884 D201 0.01319 -0.00000 0.00000 -0.00000 0.00000 0.01319 D202 -3.13466 -0.00000 0.00000 -0.00000 0.00000 -3.13466 D203 -3.12280 0.00000 0.00005 -0.00003 0.00002 -3.12279 D204 0.01254 0.00000 0.00005 -0.00003 0.00002 0.01256 D205 0.00968 0.00000 0.00003 -0.00002 0.00002 0.00970 D206 3.14121 0.00000 0.00002 -0.00000 0.00002 3.14123 D207 -3.12560 0.00000 0.00003 -0.00001 0.00002 -3.12559 D208 0.00593 0.00000 0.00002 0.00000 0.00002 0.00595 D209 -0.01227 -0.00000 -0.00003 0.00002 -0.00002 -0.01229 D210 3.12428 0.00000 -0.00001 0.00002 0.00000 3.12428 D211 3.13938 -0.00000 -0.00002 -0.00000 -0.00002 3.13936 D212 -0.00725 0.00000 -0.00000 0.00000 -0.00000 -0.00725 D213 -0.00789 0.00000 -0.00000 0.00001 0.00000 -0.00789 D214 3.13088 0.00000 -0.00001 0.00001 0.00000 3.13089 D215 3.13870 -0.00000 -0.00002 0.00000 -0.00002 3.13869 D216 -0.00570 0.00000 -0.00003 0.00001 -0.00002 -0.00572 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001842 0.001800 NO RMS Displacement 0.000260 0.001200 YES Predicted change in Energy=-1.499797D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C43H30O Framework group C1[X(C43H30O)] Deg. of freedom 216 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 -1.245619 0.053544 0.761145 2 6 0 -0.803444 -1.210661 -0.024681 3 6 0 0.554497 -1.280362 0.014354 4 6 0 1.103487 -0.085784 0.853640 5 6 0 0.702450 1.218155 0.108703 6 6 0 -0.650687 1.294023 0.048327 7 6 0 -1.404266 2.382253 -0.623717 8 6 0 -2.263325 2.112811 -1.701997 9 6 0 -2.949208 3.143604 -2.344119 10 6 0 -2.792412 4.464024 -1.919380 11 6 0 -1.936743 4.746610 -0.852916 12 6 0 -1.247062 3.717096 -0.213585 13 1 0 -0.583061 3.940959 0.615646 14 1 0 -1.804093 5.771488 -0.516566 15 1 0 -3.330339 5.266403 -2.416978 16 1 0 -3.605040 2.913425 -3.179690 17 1 0 -2.377862 1.092231 -2.053164 18 6 0 1.665127 2.182224 -0.474870 19 6 0 2.562179 2.898493 0.335310 20 6 0 3.449823 3.815640 -0.225560 21 6 0 3.465130 4.027717 -1.605648 22 6 0 2.582676 3.318324 -2.421652 23 6 0 1.689551 2.405068 -1.861447 24 1 0 1.000127 1.859412 -2.498807 25 1 0 2.586347 3.475934 -3.497038 26 1 0 4.159906 4.740751 -2.041475 27 1 0 4.132200 4.364191 0.418309 28 1 0 2.560480 2.735840 1.408758 29 6 0 -0.100483 -0.055407 1.842905 30 8 0 -0.184857 -0.107079 3.036180 31 6 0 2.522300 -0.193026 1.371016 32 6 0 2.808158 -0.295852 2.741136 33 6 0 4.128947 -0.397093 3.186197 34 6 0 5.184916 -0.398267 2.275993 35 6 0 4.912046 -0.297303 0.910542 36 6 0 3.595901 -0.195983 0.464579 37 1 0 3.400391 -0.118722 -0.599906 38 1 0 5.724189 -0.297189 0.188382 39 1 0 6.211210 -0.477034 2.625413 40 1 0 4.327172 -0.475045 4.252197 41 1 0 1.997496 -0.295103 3.459134 42 6 0 1.425929 -2.260728 -0.674389 43 6 0 1.437867 -2.319711 -2.078216 44 6 0 2.247789 -3.237166 -2.746901 45 6 0 3.058665 -4.114530 -2.024767 46 6 0 3.056802 -4.064673 -0.629387 47 6 0 2.252791 -3.143236 0.040990 48 1 0 2.261747 -3.107027 1.126004 49 1 0 3.685300 -4.743003 -0.058481 50 1 0 3.688384 -4.831111 -2.545305 51 1 0 2.243235 -3.266593 -3.833374 52 1 0 0.802910 -1.642334 -2.641830 53 6 0 -1.737160 -2.150823 -0.681270 54 6 0 -1.468182 -3.532426 -0.727076 55 6 0 -2.341988 -4.413006 -1.360636 56 6 0 -3.510099 -3.939675 -1.961712 57 6 0 -3.801889 -2.576328 -1.908821 58 6 0 -2.931828 -1.695381 -1.268707 59 1 0 -3.192279 -0.644933 -1.209176 60 1 0 -4.714891 -2.194861 -2.358282 61 1 0 -4.190815 -4.627856 -2.455632 62 1 0 -2.110722 -5.474822 -1.378517 63 1 0 -0.571395 -3.918010 -0.255721 64 6 0 -2.620398 0.065971 1.398898 65 6 0 -3.412965 1.215346 1.518364 66 6 0 -4.634453 1.177675 2.195536 67 6 0 -5.083608 -0.003820 2.781306 68 6 0 -4.291978 -1.150274 2.694022 69 6 0 -3.076444 -1.111842 2.016146 70 1 0 -2.470450 -2.010892 1.967790 71 1 0 -4.617431 -2.077465 3.158299 72 1 0 -6.033992 -0.030731 3.307895 73 1 0 -5.230464 2.083943 2.266240 74 1 0 -3.086140 2.153453 1.090499 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0957687 0.0818085 0.0621602 Standard basis: 6-31G(d) (6D, 7F) There are 720 symmetry adapted cartesian basis functions of A symmetry. There are 720 symmetry adapted basis functions of A symmetry. 720 basis functions, 1352 primitive gaussians, 720 cartesian basis functions 148 alpha electrons 148 beta electrons nuclear repulsion energy 5100.5420170451 Hartrees. NAtoms= 74 NActive= 74 NUniq= 74 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T 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= 720 RedAO= T EigKep= 3.03D-04 NBF= 720 NBsUse= 720 1.00D-06 EigRej= -1.00D+00 NBFU= 720 Initial guess from the checkpoint file: "/scratch/webmo-5066/610412/Gau-6467.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000011 0.000002 -0.000059 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) = -1731.81693691 A.U. after 6 cycles NFock= 6 Conv=0.84D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=T 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 0.000009537 -0.000009267 -0.000002744 2 6 0.000000256 0.000003908 0.000001853 3 6 -0.000000962 -0.000001807 0.000002541 4 6 0.000000146 0.000003835 0.000010989 5 6 0.000001353 0.000000903 0.000011435 6 6 -0.000000426 0.000019723 -0.000001760 7 6 -0.000003222 -0.000017347 -0.000005148 8 6 0.000003241 0.000003853 0.000003929 9 6 0.000001209 -0.000004194 -0.000004760 10 6 -0.000000688 0.000001203 0.000003230 11 6 -0.000000654 0.000000172 0.000001706 12 6 -0.000002629 0.000003114 -0.000001478 13 1 0.000000620 0.000000255 0.000001142 14 1 0.000000985 -0.000001019 -0.000000497 15 1 0.000000486 -0.000000781 -0.000000802 16 1 -0.000000898 0.000000129 0.000000505 17 1 0.000000470 -0.000001165 -0.000001323 18 6 0.000003565 -0.000004595 -0.000010193 19 6 -0.000000448 -0.000000749 0.000000601 20 6 -0.000000628 0.000000557 0.000001121 21 6 -0.000001992 -0.000000412 0.000001755 22 6 0.000003462 -0.000000376 -0.000003208 23 6 0.000000614 0.000004040 0.000006235 24 1 -0.000000368 -0.000000462 -0.000000601 25 1 0.000000309 -0.000000344 0.000001170 26 1 0.000001174 0.000000321 0.000000087 27 1 0.000000495 0.000000302 -0.000001172 28 1 -0.000000364 0.000000839 0.000000071 29 6 -0.000010079 -0.000004386 -0.000001511 30 8 0.000005256 0.000003145 -0.000001700 31 6 0.000000965 -0.000004144 -0.000002435 32 6 -0.000000987 0.000002667 0.000002694 33 6 0.000000661 -0.000000244 0.000000747 34 6 -0.000002341 -0.000001013 -0.000000696 35 6 0.000000540 0.000002065 -0.000000910 36 6 0.000001120 -0.000000272 -0.000002061 37 1 -0.000000053 -0.000000348 -0.000001352 38 1 0.000000475 0.000000097 0.000000313 39 1 0.000000449 0.000001390 0.000000651 40 1 0.000000314 0.000000995 0.000000033 41 1 -0.000000243 -0.000001047 -0.000002067 42 6 -0.000003836 -0.000001330 -0.000007223 43 6 0.000002108 0.000001322 0.000002404 44 6 -0.000001086 0.000001430 0.000000089 45 6 -0.000000079 0.000003144 -0.000001420 46 6 0.000000865 -0.000004306 0.000002785 47 6 -0.000000788 0.000003181 -0.000002965 48 1 0.000000486 -0.000000446 0.000000720 49 1 -0.000000799 0.000001864 0.000000630 50 1 0.000000399 0.000000275 0.000000592 51 1 0.000000774 -0.000000967 -0.000000298 52 1 0.000000027 -0.000000093 -0.000000417 53 6 0.000002911 -0.000000343 0.000003786 54 6 0.000000369 -0.000002264 -0.000000997 55 6 -0.000000061 -0.000001294 -0.000000125 56 6 0.000000782 -0.000001334 -0.000003620 57 6 -0.000001668 0.000001720 0.000003803 58 6 -0.000000883 0.000000044 -0.000003726 59 1 -0.000000724 0.000001237 0.000001910 60 1 -0.000000274 -0.000001647 -0.000000133 61 1 -0.000000399 -0.000000384 0.000000884 62 1 -0.000000642 0.000000731 0.000000375 63 1 -0.000000789 0.000001006 -0.000000402 64 6 -0.000003002 -0.000000479 -0.000003534 65 6 0.000000145 0.000000258 0.000000518 66 6 -0.000000367 0.000000234 0.000001699 67 6 0.000001233 -0.000002237 0.000000357 68 6 -0.000000595 0.000000531 -0.000000784 69 6 -0.000001337 0.000001515 0.000001153 70 1 -0.000001083 -0.000001528 -0.000000764 71 1 -0.000001049 0.000000036 -0.000000345 72 1 -0.000000950 -0.000000414 -0.000001028 73 1 -0.000000669 -0.000000164 -0.000000870 74 1 0.000000262 0.000001162 0.000000557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019723 RMS 0.000003074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012808 RMS 0.000001387 Search for a local minimum. Step number 37 out of a maximum of 442 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 19 24 25 26 27 28 29 30 31 32 33 34 35 36 37 DE= -7.57D-09 DEPred=-1.50D-08 R= 5.05D-01 Trust test= 5.05D-01 RLast= 1.34D-03 DXMaxT set to 3.08D-01 ITU= 0 0 0 0 1 -1 1 1 -1 1 1 -1 1 -1 1 0 0 -1 -1 0 ITU= 0 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00260 0.00438 0.00715 0.00846 0.01022 Eigenvalues --- 0.01216 0.01469 0.01557 0.01742 0.01836 Eigenvalues --- 0.01991 0.02160 0.02299 0.02541 0.02575 Eigenvalues --- 0.02594 0.02700 0.02744 0.02771 0.02786 Eigenvalues --- 0.02795 0.02799 0.02804 0.02806 0.02809 Eigenvalues --- 0.02815 0.02816 0.02820 0.02821 0.02825 Eigenvalues --- 0.02828 0.02835 0.02838 0.02840 0.02842 Eigenvalues --- 0.02846 0.02847 0.02852 0.02855 0.02861 Eigenvalues --- 0.02863 0.02864 0.02864 0.02865 0.02865 Eigenvalues --- 0.02866 0.02866 0.02867 0.02867 0.02869 Eigenvalues --- 0.02871 0.02872 0.02872 0.02873 0.02876 Eigenvalues --- 0.02877 0.02877 0.02878 0.02881 0.02885 Eigenvalues --- 0.02887 0.02892 0.02892 0.02936 0.02962 Eigenvalues --- 0.03246 0.03733 0.04687 0.05293 0.06905 Eigenvalues --- 0.08306 0.10592 0.11933 0.14998 0.15587 Eigenvalues --- 0.15768 0.15867 0.15898 0.15959 0.15975 Eigenvalues --- 0.15996 0.15998 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16005 0.16007 0.16013 0.16016 0.16022 Eigenvalues --- 0.16032 0.16040 0.16143 0.16159 0.16247 Eigenvalues --- 0.19869 0.21000 0.21587 0.21921 0.21954 Eigenvalues --- 0.21987 0.21992 0.22000 0.22002 0.22003 Eigenvalues --- 0.22006 0.22014 0.22019 0.22036 0.22107 Eigenvalues --- 0.23390 0.23465 0.23499 0.23625 0.23938 Eigenvalues --- 0.24295 0.24605 0.24834 0.25044 0.25293 Eigenvalues --- 0.25463 0.25632 0.25966 0.26707 0.27079 Eigenvalues --- 0.28268 0.28904 0.30339 0.31261 0.32325 Eigenvalues --- 0.33114 0.33174 0.33188 0.33203 0.33219 Eigenvalues --- 0.33224 0.33231 0.33232 0.33237 0.33243 Eigenvalues --- 0.33259 0.33274 0.33284 0.33294 0.33298 Eigenvalues --- 0.33301 0.33309 0.33317 0.33319 0.33335 Eigenvalues --- 0.33347 0.33372 0.33387 0.33414 0.33510 Eigenvalues --- 0.33781 0.34007 0.34448 0.34965 0.35718 Eigenvalues --- 0.38483 0.41085 0.45031 0.45130 0.46858 Eigenvalues --- 0.49636 0.50185 0.50243 0.50276 0.50281 Eigenvalues --- 0.50342 0.50395 0.50440 0.50562 0.50731 Eigenvalues --- 0.51005 0.51592 0.53221 0.53700 0.54501 Eigenvalues --- 0.54959 0.55153 0.55556 0.55748 0.55907 Eigenvalues --- 0.55957 0.56182 0.56385 0.56421 0.56440 Eigenvalues --- 0.56456 0.56523 0.56588 0.56656 0.56672 Eigenvalues --- 0.56728 0.56741 0.56845 0.57012 0.57018 Eigenvalues --- 0.57094 0.57175 0.57343 0.58564 0.60167 Eigenvalues --- 0.99717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-3.39399298D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.62127 -0.61418 -0.00709 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017408 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 2.93441 0.00000 0.00001 -0.00000 0.00001 2.93442 R2 2.92806 -0.00000 0.00004 -0.00002 0.00001 2.92808 R3 2.98398 -0.00000 -0.00005 0.00002 -0.00004 2.98395 R4 2.86398 0.00001 -0.00002 0.00002 0.00000 2.86398 R5 2.57057 -0.00000 -0.00002 0.00001 -0.00001 2.57056 R6 2.79452 0.00000 0.00001 -0.00000 0.00001 2.79453 R7 2.94749 -0.00000 0.00005 -0.00004 0.00001 2.94751 R8 2.79965 -0.00001 -0.00000 -0.00001 -0.00001 2.79964 R9 2.93730 -0.00000 -0.00003 0.00001 -0.00002 2.93728 R10 2.94525 0.00000 -0.00003 0.00002 -0.00000 2.94525 R11 2.86105 0.00000 -0.00000 -0.00000 -0.00000 2.86105 R12 2.56361 0.00000 -0.00001 0.00001 -0.00000 2.56361 R13 2.80084 0.00001 0.00000 0.00001 0.00001 2.80085 R14 2.80532 0.00001 -0.00002 0.00003 0.00001 2.80533 R15 2.65456 -0.00000 0.00001 -0.00001 -0.00000 2.65456 R16 2.65554 -0.00000 -0.00001 0.00000 -0.00000 2.65553 R17 2.63567 0.00000 -0.00001 0.00001 -0.00000 2.63567 R18 2.05105 -0.00000 0.00000 -0.00000 -0.00000 2.05105 R19 2.63784 -0.00000 0.00002 -0.00001 0.00000 2.63785 R20 2.05388 0.00000 -0.00000 0.00000 0.00000 2.05388 R21 2.63843 -0.00000 -0.00001 0.00001 -0.00001 2.63843 R22 2.05345 0.00000 -0.00000 0.00000 0.00000 2.05345 R23 2.63500 -0.00000 0.00001 -0.00001 0.00000 2.63500 R24 2.05373 0.00000 0.00000 0.00000 0.00000 2.05373 R25 2.05158 0.00000 0.00000 -0.00000 0.00000 2.05158 R26 2.65514 -0.00000 -0.00001 -0.00000 -0.00001 2.65513 R27 2.65428 -0.00000 -0.00000 -0.00000 -0.00001 2.65427 R28 2.63455 -0.00000 0.00000 -0.00000 -0.00000 2.63455 R29 2.05168 0.00000 0.00000 0.00000 0.00000 2.05168 R30 2.63876 0.00000 0.00000 0.00000 0.00000 2.63876 R31 2.05374 0.00000 0.00000 0.00000 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-0.00000 0.00051 D145 -3.13859 0.00000 -0.00001 0.00001 -0.00000 -3.13859 D146 -0.00152 0.00000 -0.00001 0.00000 -0.00000 -0.00152 D147 0.00464 0.00000 0.00001 0.00000 0.00001 0.00465 D148 -3.14148 0.00000 0.00001 -0.00000 0.00001 -3.14148 D149 3.13278 -0.00000 0.00001 -0.00001 -0.00000 3.13278 D150 -0.00586 -0.00000 0.00001 -0.00001 -0.00000 -0.00586 D151 -0.01048 -0.00000 -0.00001 -0.00000 -0.00001 -0.01049 D152 3.13407 -0.00000 -0.00001 -0.00001 -0.00001 3.13406 D153 0.00234 0.00000 -0.00000 0.00000 0.00000 0.00234 D154 -3.14090 0.00000 0.00001 0.00000 0.00001 -3.14089 D155 -3.13468 0.00000 -0.00000 0.00000 0.00000 -3.13468 D156 0.00526 0.00000 0.00001 0.00001 0.00001 0.00527 D157 -0.00359 -0.00000 -0.00000 -0.00000 -0.00001 -0.00360 D158 3.13929 -0.00000 0.00001 -0.00000 0.00000 3.13929 D159 3.13966 -0.00000 -0.00001 -0.00001 -0.00002 3.13965 D160 -0.00065 -0.00000 -0.00000 -0.00001 -0.00001 -0.00065 D161 -0.00223 0.00000 -0.00000 0.00000 0.00000 -0.00223 D162 -3.14065 -0.00000 -0.00001 0.00000 -0.00001 -3.14067 D163 3.13808 -0.00000 -0.00001 0.00000 -0.00001 3.13807 D164 -0.00034 -0.00000 -0.00002 0.00000 -0.00002 -0.00037 D165 0.00938 0.00000 0.00001 -0.00000 0.00001 0.00939 D166 -3.13517 0.00000 0.00000 0.00000 0.00001 -3.13516 D167 -3.13536 0.00000 0.00002 0.00000 0.00002 -3.13534 D168 0.00327 0.00000 0.00002 0.00001 0.00002 0.00329 D169 -3.12782 0.00000 0.00001 0.00001 0.00001 -3.12780 D170 0.02199 0.00000 -0.00000 0.00002 0.00001 0.02200 D171 0.02550 0.00000 0.00001 0.00000 0.00001 0.02551 D172 -3.10788 0.00000 -0.00000 0.00001 0.00001 -3.10787 D173 3.12154 -0.00000 -0.00001 -0.00001 -0.00002 3.12152 D174 -0.03938 -0.00000 -0.00000 -0.00002 -0.00002 -0.03940 D175 -0.03177 -0.00000 -0.00001 -0.00000 -0.00001 -0.03178 D176 3.09051 -0.00000 -0.00000 -0.00002 -0.00002 3.09049 D177 -0.00382 -0.00000 -0.00000 0.00000 0.00000 -0.00382 D178 -3.13875 0.00000 0.00001 0.00000 0.00001 -3.13874 D179 3.12957 -0.00000 0.00001 -0.00001 0.00000 3.12957 D180 -0.00537 -0.00000 0.00002 -0.00001 0.00001 -0.00536 D181 -0.01241 -0.00000 -0.00000 -0.00001 -0.00001 -0.01242 D182 3.14156 -0.00000 0.00001 -0.00001 -0.00000 3.14156 D183 3.12248 -0.00000 -0.00001 -0.00000 -0.00002 3.12246 D184 -0.00674 -0.00000 0.00000 -0.00001 -0.00001 -0.00675 D185 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D186 -3.12476 -0.00000 -0.00001 0.00000 -0.00001 -3.12476 D187 3.13543 0.00000 -0.00001 0.00001 -0.00000 3.13543 D188 0.00446 -0.00000 -0.00002 0.00001 -0.00001 0.00445 D189 0.01636 0.00000 0.00001 0.00000 0.00001 0.01636 D190 -3.10600 0.00000 -0.00000 0.00001 0.00001 -3.10599 D191 -3.13578 0.00000 0.00002 0.00000 0.00002 -3.13576 D192 0.02505 0.00000 0.00001 0.00001 0.00002 0.02507 D193 -3.06737 -0.00000 0.00000 0.00002 0.00002 -3.06735 D194 0.06850 -0.00000 -0.00001 0.00003 0.00002 0.06852 D195 -0.03244 -0.00000 -0.00001 -0.00001 -0.00002 -0.03246 D196 3.10343 -0.00000 -0.00002 -0.00000 -0.00003 3.10341 D197 3.07094 -0.00000 -0.00000 -0.00002 -0.00002 3.07091 D198 -0.06783 -0.00000 -0.00000 -0.00003 -0.00003 -0.06786 D199 0.02992 -0.00000 0.00001 0.00001 0.00002 0.02994 D200 -3.10884 -0.00000 0.00001 -0.00000 0.00001 -3.10883 D201 0.01319 0.00000 0.00000 0.00001 0.00001 0.01320 D202 -3.13466 -0.00000 0.00000 0.00000 0.00000 -3.13466 D203 -3.12279 0.00000 0.00001 0.00000 0.00001 -3.12277 D204 0.01256 0.00000 0.00001 -0.00001 0.00001 0.01256 D205 0.00970 0.00000 0.00001 -0.00000 0.00001 0.00970 D206 3.14123 -0.00000 0.00001 -0.00001 0.00000 3.14123 D207 -3.12559 0.00000 0.00001 0.00001 0.00002 -3.12557 D208 0.00595 0.00000 0.00001 -0.00000 0.00001 0.00596 D209 -0.01229 -0.00000 -0.00001 0.00000 -0.00001 -0.01230 D210 3.12428 0.00000 0.00000 -0.00001 -0.00000 3.12428 D211 3.13936 -0.00000 -0.00001 0.00001 -0.00000 3.13935 D212 -0.00725 0.00000 -0.00000 0.00000 0.00000 -0.00725 D213 -0.00789 0.00000 0.00000 -0.00000 -0.00000 -0.00789 D214 3.13089 0.00000 0.00000 0.00001 0.00001 3.13089 D215 3.13869 -0.00000 -0.00001 0.00000 -0.00001 3.13868 D216 -0.00572 0.00000 -0.00001 0.00001 -0.00000 -0.00572 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001084 0.001800 YES RMS Displacement 0.000174 0.001200 YES Predicted change in Energy=-5.083026D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5528 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5495 -DE/DX = 0.0 ! ! R3 R(1,29) 1.5791 -DE/DX = 0.0 ! ! R4 R(1,64) 1.5156 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3603 -DE/DX = 0.0 ! ! R6 R(2,53) 1.4788 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5597 -DE/DX = 0.0 ! ! R8 R(3,42) 1.4815 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5544 -DE/DX = 0.0 ! ! R10 R(4,29) 1.5586 -DE/DX = 0.0 ! ! R11 R(4,31) 1.514 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3566 -DE/DX = 0.0 ! ! R13 R(5,18) 1.4821 -DE/DX = 0.0 ! ! R14 R(6,7) 1.4845 -DE/DX = 0.0 ! ! R15 R(7,8) 1.4047 -DE/DX = 0.0 ! ! R16 R(7,12) 1.4053 -DE/DX = 0.0 ! ! R17 R(8,9) 1.3947 -DE/DX = 0.0 ! ! R18 R(8,17) 1.0854 -DE/DX = 0.0 ! ! R19 R(9,10) 1.3959 -DE/DX = 0.0 ! ! R20 R(9,16) 1.0869 -DE/DX = 0.0 ! ! R21 R(10,11) 1.3962 -DE/DX = 0.0 ! ! R22 R(10,15) 1.0866 -DE/DX = 0.0 ! ! R23 R(11,12) 1.3944 -DE/DX = 0.0 ! ! R24 R(11,14) 1.0868 -DE/DX = 0.0 ! ! R25 R(12,13) 1.0857 -DE/DX = 0.0 ! ! R26 R(18,19) 1.405 -DE/DX = 0.0 ! ! R27 R(18,23) 1.4046 -DE/DX = 0.0 ! ! R28 R(19,20) 1.3941 -DE/DX = 0.0 ! ! R29 R(19,28) 1.0857 -DE/DX = 0.0 ! ! R30 R(20,21) 1.3964 -DE/DX = 0.0 ! ! R31 R(20,27) 1.0868 -DE/DX = 0.0 ! ! R32 R(21,22) 1.3956 -DE/DX = 0.0 ! ! R33 R(21,26) 1.0868 -DE/DX = 0.0 ! ! R34 R(22,23) 1.3948 -DE/DX = 0.0 ! ! R35 R(22,25) 1.0869 -DE/DX = 0.0 ! ! R36 R(23,24) 1.0859 -DE/DX = 0.0 ! ! R37 R(29,30) 1.1974 -DE/DX = 0.0 ! ! R38 R(31,32) 1.4034 -DE/DX = 0.0 ! ! R39 R(31,36) 1.4051 -DE/DX = 0.0 ! ! R40 R(32,33) 1.3974 -DE/DX = 0.0 ! ! R41 R(32,41) 1.0829 -DE/DX = 0.0 ! ! R42 R(33,34) 1.3941 -DE/DX = 0.0 ! ! R43 R(33,40) 1.0871 -DE/DX = 0.0 ! ! R44 R(34,35) 1.3961 -DE/DX = 0.0 ! ! R45 R(34,39) 1.087 -DE/DX = 0.0 ! ! R46 R(35,36) 1.3933 -DE/DX = 0.0 ! ! R47 R(35,38) 1.0868 -DE/DX = 0.0 ! ! R48 R(36,37) 1.085 -DE/DX = 0.0 ! ! R49 R(42,43) 1.4051 -DE/DX = 0.0 ! ! R50 R(42,47) 1.4051 -DE/DX = 0.0 ! ! R51 R(43,44) 1.3946 -DE/DX = 0.0 ! ! R52 R(43,52) 1.0861 -DE/DX = 0.0 ! ! R53 R(44,45) 1.396 -DE/DX = 0.0 ! ! R54 R(44,51) 1.0869 -DE/DX = 0.0 ! ! R55 R(45,46) 1.3963 -DE/DX = 0.0 ! ! R56 R(45,50) 1.0867 -DE/DX = 0.0 ! ! R57 R(46,47) 1.3946 -DE/DX = 0.0 ! ! R58 R(46,49) 1.0868 -DE/DX = 0.0 ! ! R59 R(47,48) 1.0857 -DE/DX = 0.0 ! ! R60 R(53,54) 1.4083 -DE/DX = 0.0 ! ! R61 R(53,58) 1.407 -DE/DX = 0.0 ! ! R62 R(54,55) 1.393 -DE/DX = 0.0 ! ! R63 R(54,63) 1.084 -DE/DX = 0.0 ! ! R64 R(55,56) 1.3964 -DE/DX = 0.0 ! ! R65 R(55,62) 1.0869 -DE/DX = 0.0 ! ! R66 R(56,57) 1.3952 -DE/DX = 0.0 ! ! R67 R(56,61) 1.0867 -DE/DX = 0.0 ! ! R68 R(57,58) 1.3939 -DE/DX = 0.0 ! ! R69 R(57,60) 1.0868 -DE/DX = 0.0 ! ! R70 R(58,59) 1.0839 -DE/DX = 0.0 ! ! R71 R(64,65) 1.4012 -DE/DX = 0.0 ! ! R72 R(64,69) 1.4058 -DE/DX = 0.0 ! ! R73 R(65,66) 1.3971 -DE/DX = 0.0 ! ! R74 R(65,74) 1.0816 -DE/DX = 0.0 ! ! R75 R(66,67) 1.3931 -DE/DX = 0.0 ! ! R76 R(66,73) 1.087 -DE/DX = 0.0 ! ! R77 R(67,68) 1.3959 -DE/DX = 0.0 ! ! R78 R(67,72) 1.0869 -DE/DX = 0.0 ! ! R79 R(68,69) 1.3923 -DE/DX = 0.0 ! ! R80 R(68,71) 1.0868 -DE/DX = 0.0 ! ! R81 R(69,70) 1.0853 -DE/DX = 0.0 ! ! A1 A(2,1,6) 108.0375 -DE/DX = 0.0 ! ! A2 A(2,1,29) 94.819 -DE/DX = 0.0 ! ! A3 A(2,1,64) 118.5507 -DE/DX = 0.0 ! ! A4 A(6,1,29) 95.2757 -DE/DX = 0.0 ! ! A5 A(6,1,64) 122.3655 -DE/DX = 0.0 ! ! A6 A(29,1,64) 111.7235 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.1472 -DE/DX = 0.0 ! ! A8 A(1,2,53) 124.2284 -DE/DX = 0.0 ! ! A9 A(3,2,53) 127.624 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.121 -DE/DX = 0.0 ! ! A11 A(2,3,42) 127.4275 -DE/DX = 0.0 ! ! A12 A(4,3,42) 123.3622 -DE/DX = 0.0 ! ! A13 A(3,4,5) 107.0853 -DE/DX = 0.0 ! ! A14 A(3,4,29) 94.8516 -DE/DX = 0.0 ! ! A15 A(3,4,31) 117.3532 -DE/DX = 0.0 ! ! A16 A(5,4,29) 95.0797 -DE/DX = 0.0 ! ! A17 A(5,4,31) 117.7092 -DE/DX = 0.0 ! ! A18 A(29,4,31) 120.557 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.0015 -DE/DX = 0.0 ! ! A20 A(4,5,18) 124.5264 -DE/DX = 0.0 ! ! A21 A(6,5,18) 126.4383 -DE/DX = 0.0 ! ! A22 A(1,6,5) 108.5258 -DE/DX = 0.0 ! ! A23 A(1,6,7) 126.8863 -DE/DX = 0.0 ! ! A24 A(5,6,7) 124.5743 -DE/DX = 0.0 ! ! A25 A(6,7,8) 121.1533 -DE/DX = 0.0 ! ! A26 A(6,7,12) 120.4919 -DE/DX = 0.0 ! ! A27 A(8,7,12) 118.3362 -DE/DX = 0.0 ! ! A28 A(7,8,9) 120.8222 -DE/DX = 0.0 ! ! A29 A(7,8,17) 119.5545 -DE/DX = 0.0 ! ! A30 A(9,8,17) 119.6099 -DE/DX = 0.0 ! ! A31 A(8,9,10) 120.2503 -DE/DX = 0.0 ! ! A32 A(8,9,16) 119.6145 -DE/DX = 0.0 ! ! A33 A(10,9,16) 120.135 -DE/DX = 0.0 ! ! A34 A(9,10,11) 119.5191 -DE/DX = 0.0 ! ! A35 A(9,10,15) 120.2346 -DE/DX = 0.0 ! ! A36 A(11,10,15) 120.2461 -DE/DX = 0.0 ! ! A37 A(10,11,12) 120.2592 -DE/DX = 0.0 ! ! A38 A(10,11,14) 120.1371 -DE/DX = 0.0 ! ! A39 A(12,11,14) 119.6037 -DE/DX = 0.0 ! ! A40 A(7,12,11) 120.8097 -DE/DX = 0.0 ! ! A41 A(7,12,13) 119.1576 -DE/DX = 0.0 ! ! A42 A(11,12,13) 120.0318 -DE/DX = 0.0 ! ! A43 A(5,18,19) 121.2815 -DE/DX = 0.0 ! ! A44 A(5,18,23) 120.2108 -DE/DX = 0.0 ! ! A45 A(19,18,23) 118.506 -DE/DX = 0.0 ! ! A46 A(18,19,20) 120.6562 -DE/DX = 0.0 ! ! A47 A(18,19,28) 119.5211 -DE/DX = 0.0 ! ! A48 A(20,19,28) 119.8225 -DE/DX = 0.0 ! ! A49 A(19,20,21) 120.2985 -DE/DX = 0.0 ! ! A50 A(19,20,27) 119.5691 -DE/DX = 0.0 ! ! A51 A(21,20,27) 120.1323 -DE/DX = 0.0 ! ! A52 A(20,21,22) 119.5861 -DE/DX = 0.0 ! ! A53 A(20,21,26) 120.1992 -DE/DX = 0.0 ! ! A54 A(22,21,26) 120.2147 -DE/DX = 0.0 ! ! A55 A(21,22,23) 120.188 -DE/DX = 0.0 ! ! A56 A(21,22,25) 120.1756 -DE/DX = 0.0 ! ! A57 A(23,22,25) 119.6362 -DE/DX = 0.0 ! ! A58 A(18,23,22) 120.7635 -DE/DX = 0.0 ! ! A59 A(18,23,24) 119.2509 -DE/DX = 0.0 ! ! A60 A(22,23,24) 119.9852 -DE/DX = 0.0 ! ! A61 A(1,29,4) 97.2802 -DE/DX = 0.0 ! ! A62 A(1,29,30) 129.3904 -DE/DX = 0.0 ! ! A63 A(4,29,30) 133.3263 -DE/DX = 0.0 ! ! A64 A(4,31,32) 121.9851 -DE/DX = 0.0 ! ! A65 A(4,31,36) 119.7185 -DE/DX = 0.0 ! ! A66 A(32,31,36) 118.296 -DE/DX = 0.0 ! ! A67 A(31,32,33) 120.5814 -DE/DX = 0.0 ! ! A68 A(31,32,41) 119.6548 -DE/DX = 0.0 ! ! A69 A(33,32,41) 119.7638 -DE/DX = 0.0 ! ! A70 A(32,33,34) 120.5329 -DE/DX = 0.0 ! ! A71 A(32,33,40) 119.331 -DE/DX = 0.0 ! ! A72 A(34,33,40) 120.1361 -DE/DX = 0.0 ! ! A73 A(33,34,35) 119.3702 -DE/DX = 0.0 ! ! A74 A(33,34,39) 120.3535 -DE/DX = 0.0 ! ! A75 A(35,34,39) 120.2763 -DE/DX = 0.0 ! ! A76 A(34,35,36) 120.1936 -DE/DX = 0.0 ! ! A77 A(34,35,38) 120.2553 -DE/DX = 0.0 ! ! A78 A(36,35,38) 119.5511 -DE/DX = 0.0 ! ! A79 A(31,36,35) 121.0259 -DE/DX = 0.0 ! ! A80 A(31,36,37) 119.6738 -DE/DX = 0.0 ! ! A81 A(35,36,37) 119.3002 -DE/DX = 0.0 ! ! A82 A(3,42,43) 119.8176 -DE/DX = 0.0 ! ! A83 A(3,42,47) 121.6731 -DE/DX = 0.0 ! ! A84 A(43,42,47) 118.5092 -DE/DX = 0.0 ! ! A85 A(42,43,44) 120.7705 -DE/DX = 0.0 ! ! A86 A(42,43,52) 119.1632 -DE/DX = 0.0 ! ! A87 A(44,43,52) 120.0658 -DE/DX = 0.0 ! ! A88 A(43,44,45) 120.1839 -DE/DX = 0.0 ! ! A89 A(43,44,51) 119.6493 -DE/DX = 0.0 ! ! A90 A(45,44,51) 120.1667 -DE/DX = 0.0 ! ! A91 A(44,45,46) 119.5872 -DE/DX = 0.0 ! ! A92 A(44,45,50) 120.2137 -DE/DX = 0.0 ! ! A93 A(46,45,50) 120.199 -DE/DX = 0.0 ! ! A94 A(45,46,47) 120.315 -DE/DX = 0.0 ! ! A95 A(45,46,49) 120.1276 -DE/DX = 0.0 ! ! A96 A(47,46,49) 119.5572 -DE/DX = 0.0 ! ! A97 A(42,47,46) 120.6314 -DE/DX = 0.0 ! ! A98 A(42,47,48) 119.5208 -DE/DX = 0.0 ! ! A99 A(46,47,48) 119.8476 -DE/DX = 0.0 ! ! A100 A(2,53,54) 121.1688 -DE/DX = 0.0 ! ! A101 A(2,53,58) 121.0433 -DE/DX = 0.0 ! ! A102 A(54,53,58) 117.7844 -DE/DX = 0.0 ! ! A103 A(53,54,55) 121.0085 -DE/DX = 0.0 ! ! A104 A(53,54,63) 119.5266 -DE/DX = 0.0 ! ! A105 A(55,54,63) 119.4633 -DE/DX = 0.0 ! ! A106 A(54,55,56) 120.415 -DE/DX = 0.0 ! ! A107 A(54,55,62) 119.4458 -DE/DX = 0.0 ! ! A108 A(56,55,62) 120.1381 -DE/DX = 0.0 ! ! A109 A(55,56,57) 119.3315 -DE/DX = 0.0 ! ! A110 A(55,56,61) 120.3312 -DE/DX = 0.0 ! ! A111 A(57,56,61) 120.3335 -DE/DX = 0.0 ! ! A112 A(56,57,58) 120.2947 -DE/DX = 0.0 ! ! A113 A(56,57,60) 120.1987 -DE/DX = 0.0 ! ! A114 A(58,57,60) 119.5039 -DE/DX = 0.0 ! ! A115 A(53,58,57) 121.1416 -DE/DX = 0.0 ! ! A116 A(53,58,59) 119.6563 -DE/DX = 0.0 ! ! A117 A(57,58,59) 119.1929 -DE/DX = 0.0 ! ! A118 A(1,64,65) 123.7576 -DE/DX = 0.0 ! ! A119 A(1,64,69) 118.1753 -DE/DX = 0.0 ! ! A120 A(65,64,69) 117.7951 -DE/DX = 0.0 ! ! A121 A(64,65,66) 120.9112 -DE/DX = 0.0 ! ! A122 A(64,65,74) 120.4494 -DE/DX = 0.0 ! ! A123 A(66,65,74) 118.6386 -DE/DX = 0.0 ! ! A124 A(65,66,67) 120.5664 -DE/DX = 0.0 ! ! A125 A(65,66,73) 119.237 -DE/DX = 0.0 ! ! A126 A(67,66,73) 120.1957 -DE/DX = 0.0 ! ! A127 A(66,67,68) 119.1691 -DE/DX = 0.0 ! ! A128 A(66,67,72) 120.4407 -DE/DX = 0.0 ! ! A129 A(68,67,72) 120.3876 -DE/DX = 0.0 ! ! A130 A(67,68,69) 120.1899 -DE/DX = 0.0 ! ! A131 A(67,68,71) 120.2732 -DE/DX = 0.0 ! ! A132 A(69,68,71) 119.5363 -DE/DX = 0.0 ! ! A133 A(64,69,68) 121.3404 -DE/DX = 0.0 ! ! A134 A(64,69,70) 119.5615 -DE/DX = 0.0 ! ! A135 A(68,69,70) 119.0979 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 61.9053 -DE/DX = 0.0 ! ! D2 D(6,1,2,53) -118.3226 -DE/DX = 0.0 ! ! D3 D(29,1,2,3) -35.2465 -DE/DX = 0.0 ! ! D4 D(29,1,2,53) 144.5256 -DE/DX = 0.0 ! ! D5 D(64,1,2,3) -153.1987 -DE/DX = 0.0 ! ! D6 D(64,1,2,53) 26.5735 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -63.2772 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 115.416 -DE/DX = 0.0 ! ! D9 D(29,1,6,5) 33.5454 -DE/DX = 0.0 ! ! D10 D(29,1,6,7) -147.7614 -DE/DX = 0.0 ! ! D11 D(64,1,6,5) 153.4521 -DE/DX = 0.0 ! ! D12 D(64,1,6,7) -27.8547 -DE/DX = 0.0 ! ! D13 D(2,1,29,4) 54.9465 -DE/DX = 0.0 ! ! D14 D(2,1,29,30) -124.4783 -DE/DX = 0.0 ! ! D15 D(6,1,29,4) -53.7071 -DE/DX = 0.0 ! ! D16 D(6,1,29,30) 126.8682 -DE/DX = 0.0 ! ! D17 D(64,1,29,4) 178.3058 -DE/DX = 0.0 ! ! D18 D(64,1,29,30) -1.1189 -DE/DX = 0.0 ! ! D19 D(2,1,64,65) -146.1379 -DE/DX = 0.0 ! ! D20 D(2,1,64,69) 39.995 -DE/DX = 0.0 ! ! D21 D(6,1,64,65) -6.4813 -DE/DX = 0.0 ! ! D22 D(6,1,64,69) 179.6515 -DE/DX = 0.0 ! ! D23 D(29,1,64,65) 105.2153 -DE/DX = 0.0 ! ! D24 D(29,1,64,69) -68.6518 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 1.2093 -DE/DX = 0.0 ! ! D26 D(1,2,3,42) -175.4142 -DE/DX = 0.0 ! ! D27 D(53,2,3,4) -178.5529 -DE/DX = 0.0 ! ! D28 D(53,2,3,42) 4.8237 -DE/DX = 0.0 ! ! D29 D(1,2,53,54) -144.8481 -DE/DX = 0.0 ! ! D30 D(1,2,53,58) 34.4582 -DE/DX = 0.0 ! ! D31 D(3,2,53,54) 34.8786 -DE/DX = 0.0 ! ! D32 D(3,2,53,58) -145.8152 -DE/DX = 0.0 ! ! D33 D(2,3,4,5) -62.9627 -DE/DX = 0.0 ! ! D34 D(2,3,4,29) 33.8746 -DE/DX = 0.0 ! ! D35 D(2,3,4,31) 162.0711 -DE/DX = 0.0 ! ! D36 D(42,3,4,5) 113.8271 -DE/DX = 0.0 ! ! D37 D(42,3,4,29) -149.3357 -DE/DX = 0.0 ! ! D38 D(42,3,4,31) -21.1391 -DE/DX = 0.0 ! ! D39 D(2,3,42,43) 62.3032 -DE/DX = 0.0 ! ! D40 D(2,3,42,47) -117.7934 -DE/DX = 0.0 ! ! D41 D(4,3,42,43) -113.8765 -DE/DX = 0.0 ! ! D42 D(4,3,42,47) 66.027 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) 61.745 -DE/DX = 0.0 ! ! D44 D(3,4,5,18) -116.2578 -DE/DX = 0.0 ! ! D45 D(29,4,5,6) -34.9249 -DE/DX = 0.0 ! ! D46 D(29,4,5,18) 147.0723 -DE/DX = 0.0 ! ! D47 D(31,4,5,6) -163.4751 -DE/DX = 0.0 ! ! D48 D(31,4,5,18) 18.5221 -DE/DX = 0.0 ! ! D49 D(3,4,29,1) -53.9428 -DE/DX = 0.0 ! ! D50 D(3,4,29,30) 125.4461 -DE/DX = 0.0 ! ! D51 D(5,4,29,1) 53.7287 -DE/DX = 0.0 ! ! D52 D(5,4,29,30) -126.8825 -DE/DX = 0.0 ! ! D53 D(31,4,29,1) -179.7885 -DE/DX = 0.0 ! ! D54 D(31,4,29,30) -0.3997 -DE/DX = 0.0 ! ! D55 D(3,4,31,32) -113.2623 -DE/DX = 0.0 ! ! D56 D(3,4,31,36) 66.4999 -DE/DX = 0.0 ! ! D57 D(5,4,31,32) 116.5474 -DE/DX = 0.0 ! ! D58 D(5,4,31,36) -63.6904 -DE/DX = 0.0 ! ! D59 D(29,4,31,32) 1.3196 -DE/DX = 0.0 ! ! D60 D(29,4,31,36) -178.9182 -DE/DX = 0.0 ! ! D61 D(4,5,6,1) 0.5644 -DE/DX = 0.0 ! ! D62 D(4,5,6,7) -178.1662 -DE/DX = 0.0 ! ! D63 D(18,5,6,1) 178.5191 -DE/DX = 0.0 ! ! D64 D(18,5,6,7) -0.2115 -DE/DX = 0.0 ! ! D65 D(4,5,18,19) -64.0845 -DE/DX = 0.0 ! ! D66 D(4,5,18,23) 116.3964 -DE/DX = 0.0 ! ! D67 D(6,5,18,19) 118.263 -DE/DX = 0.0 ! ! D68 D(6,5,18,23) -61.2562 -DE/DX = 0.0 ! ! D69 D(1,6,7,8) -59.6598 -DE/DX = 0.0 ! ! D70 D(1,6,7,12) 121.9381 -DE/DX = 0.0 ! ! D71 D(5,6,7,8) 118.8354 -DE/DX = 0.0 ! ! D72 D(5,6,7,12) -59.5668 -DE/DX = 0.0 ! ! D73 D(6,7,8,9) -178.8169 -DE/DX = 0.0 ! ! D74 D(6,7,8,17) -0.1485 -DE/DX = 0.0 ! ! D75 D(12,7,8,9) -0.3812 -DE/DX = 0.0 ! ! D76 D(12,7,8,17) 178.2872 -DE/DX = 0.0 ! ! D77 D(6,7,12,11) 179.058 -DE/DX = 0.0 ! ! D78 D(6,7,12,13) -1.2924 -DE/DX = 0.0 ! ! D79 D(8,7,12,11) 0.6115 -DE/DX = 0.0 ! ! D80 D(8,7,12,13) -179.7389 -DE/DX = 0.0 ! ! D81 D(7,8,9,10) -0.1418 -DE/DX = 0.0 ! ! D82 D(7,8,9,16) 179.6883 -DE/DX = 0.0 ! ! D83 D(17,8,9,10) -178.8095 -DE/DX = 0.0 ! ! D84 D(17,8,9,16) 1.0206 -DE/DX = 0.0 ! ! D85 D(8,9,10,11) 0.4425 -DE/DX = 0.0 ! ! D86 D(8,9,10,15) -179.7254 -DE/DX = 0.0 ! ! D87 D(16,9,10,11) -179.3868 -DE/DX = 0.0 ! ! D88 D(16,9,10,15) 0.4453 -DE/DX = 0.0 ! ! D89 D(9,10,11,12) -0.2134 -DE/DX = 0.0 ! ! D90 D(9,10,11,14) 179.7536 -DE/DX = 0.0 ! ! D91 D(15,10,11,12) 179.9545 -DE/DX = 0.0 ! ! D92 D(15,10,11,14) -0.0784 -DE/DX = 0.0 ! ! D93 D(10,11,12,7) -0.3203 -DE/DX = 0.0 ! ! D94 D(10,11,12,13) -179.9668 -DE/DX = 0.0 ! ! D95 D(14,11,12,7) 179.7125 -DE/DX = 0.0 ! ! D96 D(14,11,12,13) 0.066 -DE/DX = 0.0 ! ! D97 D(5,18,19,20) -179.1198 -DE/DX = 0.0 ! ! D98 D(5,18,19,28) 0.7433 -DE/DX = 0.0 ! ! D99 D(23,18,19,20) 0.4073 -DE/DX = 0.0 ! ! D100 D(23,18,19,28) -179.7296 -DE/DX = 0.0 ! ! D101 D(5,18,23,22) 179.4343 -DE/DX = 0.0 ! ! D102 D(5,18,23,24) -0.3484 -DE/DX = 0.0 ! ! D103 D(19,18,23,22) -0.0981 -DE/DX = 0.0 ! ! D104 D(19,18,23,24) -179.8808 -DE/DX = 0.0 ! ! D105 D(18,19,20,21) -0.4595 -DE/DX = 0.0 ! ! D106 D(18,19,20,27) 179.6522 -DE/DX = 0.0 ! ! D107 D(28,19,20,21) 179.6778 -DE/DX = 0.0 ! ! D108 D(28,19,20,27) -0.2105 -DE/DX = 0.0 ! ! D109 D(19,20,21,22) 0.1938 -DE/DX = 0.0 ! ! D110 D(19,20,21,26) -179.8066 -DE/DX = 0.0 ! ! D111 D(27,20,21,22) -179.9185 -DE/DX = 0.0 ! ! D112 D(27,20,21,26) 0.0811 -DE/DX = 0.0 ! ! D113 D(20,21,22,23) 0.1145 -DE/DX = 0.0 ! ! D114 D(20,21,22,25) 179.9961 -DE/DX = 0.0 ! ! D115 D(26,21,22,23) -179.8851 -DE/DX = 0.0 ! ! D116 D(26,21,22,25) -0.0034 -DE/DX = 0.0 ! ! D117 D(21,22,23,18) -0.1613 -DE/DX = 0.0 ! ! D118 D(21,22,23,24) 179.6199 -DE/DX = 0.0 ! ! D119 D(25,22,23,18) 179.9565 -DE/DX = 0.0 ! ! D120 D(25,22,23,24) -0.2624 -DE/DX = 0.0 ! ! D121 D(4,31,32,33) 179.8218 -DE/DX = 0.0 ! ! D122 D(4,31,32,41) -0.2735 -DE/DX = 0.0 ! ! D123 D(36,31,32,33) 0.0563 -DE/DX = 0.0 ! ! D124 D(36,31,32,41) 179.9611 -DE/DX = 0.0 ! ! D125 D(4,31,36,35) -179.8142 -DE/DX = 0.0 ! ! D126 D(4,31,36,37) 0.1604 -DE/DX = 0.0 ! ! D127 D(32,31,36,35) -0.0432 -DE/DX = 0.0 ! ! D128 D(32,31,36,37) 179.9314 -DE/DX = 0.0 ! ! D129 D(31,32,33,34) -0.031 -DE/DX = 0.0 ! ! D130 D(31,32,33,40) 179.957 -DE/DX = 0.0 ! ! D131 D(41,32,33,34) -179.9356 -DE/DX = 0.0 ! ! D132 D(41,32,33,40) 0.0524 -DE/DX = 0.0 ! ! D133 D(32,33,34,35) -0.009 -DE/DX = 0.0 ! ! D134 D(32,33,34,39) 179.9922 -DE/DX = 0.0 ! ! D135 D(40,33,34,35) -179.9969 -DE/DX = 0.0 ! ! D136 D(40,33,34,39) 0.0043 -DE/DX = 0.0 ! ! D137 D(33,34,35,36) 0.0222 -DE/DX = 0.0 ! ! D138 D(33,34,35,38) -179.9772 -DE/DX = 0.0 ! ! D139 D(39,34,35,36) -179.979 -DE/DX = 0.0 ! ! D140 D(39,34,35,38) 0.0216 -DE/DX = 0.0 ! ! D141 D(34,35,36,31) 0.0043 -DE/DX = 0.0 ! ! D142 D(34,35,36,37) -179.9704 -DE/DX = 0.0 ! ! D143 D(38,35,36,31) -179.9963 -DE/DX = 0.0 ! ! D144 D(38,35,36,37) 0.029 -DE/DX = 0.0 ! ! D145 D(3,42,43,44) -179.8277 -DE/DX = 0.0 ! ! D146 D(3,42,43,52) -0.0872 -DE/DX = 0.0 ! ! D147 D(47,42,43,44) 0.2658 -DE/DX = 0.0 ! ! D148 D(47,42,43,52) -179.9937 -DE/DX = 0.0 ! ! D149 D(3,42,47,46) 179.4951 -DE/DX = 0.0 ! ! D150 D(3,42,47,48) -0.3356 -DE/DX = 0.0 ! ! D151 D(43,42,47,46) -0.6002 -DE/DX = 0.0 ! ! D152 D(43,42,47,48) 179.5691 -DE/DX = 0.0 ! ! D153 D(42,43,44,45) 0.1341 -DE/DX = 0.0 ! ! D154 D(42,43,44,51) -179.9606 -DE/DX = 0.0 ! ! D155 D(52,43,44,45) -179.6041 -DE/DX = 0.0 ! ! D156 D(52,43,44,51) 0.3013 -DE/DX = 0.0 ! ! D157 D(43,44,45,46) -0.2057 -DE/DX = 0.0 ! ! D158 D(43,44,45,50) 179.8678 -DE/DX = 0.0 ! ! D159 D(51,44,45,46) 179.8894 -DE/DX = 0.0 ! ! D160 D(51,44,45,50) -0.037 -DE/DX = 0.0 ! ! D161 D(44,45,46,47) -0.128 -DE/DX = 0.0 ! ! D162 D(44,45,46,49) -179.9463 -DE/DX = 0.0 ! ! D163 D(50,45,46,47) 179.7985 -DE/DX = 0.0 ! ! D164 D(50,45,46,49) -0.0198 -DE/DX = 0.0 ! ! D165 D(45,46,47,42) 0.5377 -DE/DX = 0.0 ! ! D166 D(45,46,47,48) -179.6321 -DE/DX = 0.0 ! ! D167 D(49,46,47,42) -179.643 -DE/DX = 0.0 ! ! D168 D(49,46,47,48) 0.1872 -DE/DX = 0.0 ! ! D169 D(2,53,54,55) -179.2107 -DE/DX = 0.0 ! ! D170 D(2,53,54,63) 1.2597 -DE/DX = 0.0 ! ! D171 D(58,53,54,55) 1.4611 -DE/DX = 0.0 ! ! D172 D(58,53,54,63) -178.0684 -DE/DX = 0.0 ! ! D173 D(2,53,58,57) 178.8509 -DE/DX = 0.0 ! ! D174 D(2,53,58,59) -2.2561 -DE/DX = 0.0 ! ! D175 D(54,53,58,57) -1.8201 -DE/DX = 0.0 ! ! D176 D(54,53,58,59) 177.0729 -DE/DX = 0.0 ! ! D177 D(53,54,55,56) -0.2189 -DE/DX = 0.0 ! ! D178 D(53,54,55,62) -179.8372 -DE/DX = 0.0 ! ! D179 D(63,54,55,56) 179.311 -DE/DX = 0.0 ! ! D180 D(63,54,55,62) -0.3074 -DE/DX = 0.0 ! ! D181 D(54,55,56,57) -0.711 -DE/DX = 0.0 ! ! D182 D(54,55,56,61) 179.9981 -DE/DX = 0.0 ! ! D183 D(62,55,56,57) 178.9047 -DE/DX = 0.0 ! ! D184 D(62,55,56,61) -0.3862 -DE/DX = 0.0 ! ! D185 D(55,56,57,58) 0.3563 -DE/DX = 0.0 ! ! D186 D(55,56,57,60) -179.0354 -DE/DX = 0.0 ! ! D187 D(61,56,57,58) 179.6472 -DE/DX = 0.0 ! ! D188 D(61,56,57,60) 0.2555 -DE/DX = 0.0 ! ! D189 D(56,57,58,53) 0.9372 -DE/DX = 0.0 ! ! D190 D(56,57,58,59) -177.9608 -DE/DX = 0.0 ! ! D191 D(60,57,58,53) -179.6669 -DE/DX = 0.0 ! ! D192 D(60,57,58,59) 1.4351 -DE/DX = 0.0 ! ! D193 D(1,64,65,66) -175.7474 -DE/DX = 0.0 ! ! D194 D(1,64,65,74) 3.9247 -DE/DX = 0.0 ! ! D195 D(69,64,65,66) -1.8586 -DE/DX = 0.0 ! ! D196 D(69,64,65,74) 177.8135 -DE/DX = 0.0 ! ! D197 D(1,64,69,68) 175.9516 -DE/DX = 0.0 ! ! D198 D(1,64,69,70) -3.8862 -DE/DX = 0.0 ! ! D199 D(65,64,69,68) 1.7143 -DE/DX = 0.0 ! ! D200 D(65,64,69,70) -178.1236 -DE/DX = 0.0 ! ! D201 D(64,65,66,67) 0.7555 -DE/DX = 0.0 ! ! D202 D(64,65,66,73) -179.6027 -DE/DX = 0.0 ! ! D203 D(74,65,66,67) -178.9224 -DE/DX = 0.0 ! ! D204 D(74,65,66,73) 0.7194 -DE/DX = 0.0 ! ! D205 D(65,66,67,68) 0.5555 -DE/DX = 0.0 ! ! D206 D(65,66,67,72) 179.979 -DE/DX = 0.0 ! ! D207 D(73,66,67,68) -179.0829 -DE/DX = 0.0 ! ! D208 D(73,66,67,72) 0.3407 -DE/DX = 0.0 ! ! D209 D(66,67,68,69) -0.7042 -DE/DX = 0.0 ! ! D210 D(66,67,68,71) 179.0082 -DE/DX = 0.0 ! ! D211 D(72,67,68,69) 179.872 -DE/DX = 0.0 ! ! D212 D(72,67,68,71) -0.4156 -DE/DX = 0.0 ! ! D213 D(67,68,69,64) -0.4521 -DE/DX = 0.0 ! ! D214 D(67,68,69,70) 179.3865 -DE/DX = 0.0 ! ! D215 D(71,68,69,64) 179.8334 -DE/DX = 0.0 ! ! D216 D(71,68,69,70) -0.328 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C43H30O Framework group C1[X(C43H30O)] Deg. of freedom 216 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 -1.245619 0.053544 0.761145 2 6 0 -0.803444 -1.210661 -0.024681 3 6 0 0.554497 -1.280362 0.014354 4 6 0 1.103487 -0.085784 0.853640 5 6 0 0.702450 1.218155 0.108703 6 6 0 -0.650687 1.294023 0.048327 7 6 0 -1.404266 2.382253 -0.623717 8 6 0 -2.263325 2.112811 -1.701997 9 6 0 -2.949208 3.143604 -2.344119 10 6 0 -2.792412 4.464024 -1.919380 11 6 0 -1.936743 4.746610 -0.852916 12 6 0 -1.247062 3.717096 -0.213585 13 1 0 -0.583061 3.940959 0.615646 14 1 0 -1.804093 5.771488 -0.516566 15 1 0 -3.330339 5.266403 -2.416978 16 1 0 -3.605040 2.913425 -3.179690 17 1 0 -2.377862 1.092231 -2.053164 18 6 0 1.665127 2.182224 -0.474870 19 6 0 2.562179 2.898493 0.335310 20 6 0 3.449823 3.815640 -0.225560 21 6 0 3.465130 4.027717 -1.605648 22 6 0 2.582676 3.318324 -2.421652 23 6 0 1.689551 2.405068 -1.861447 24 1 0 1.000127 1.859412 -2.498807 25 1 0 2.586347 3.475934 -3.497038 26 1 0 4.159906 4.740751 -2.041475 27 1 0 4.132200 4.364191 0.418309 28 1 0 2.560480 2.735840 1.408758 29 6 0 -0.100483 -0.055407 1.842905 30 8 0 -0.184857 -0.107079 3.036180 31 6 0 2.522300 -0.193026 1.371016 32 6 0 2.808158 -0.295852 2.741136 33 6 0 4.128947 -0.397093 3.186197 34 6 0 5.184916 -0.398267 2.275993 35 6 0 4.912046 -0.297303 0.910542 36 6 0 3.595901 -0.195983 0.464579 37 1 0 3.400391 -0.118722 -0.599906 38 1 0 5.724189 -0.297189 0.188382 39 1 0 6.211210 -0.477034 2.625413 40 1 0 4.327172 -0.475045 4.252197 41 1 0 1.997496 -0.295103 3.459134 42 6 0 1.425929 -2.260728 -0.674389 43 6 0 1.437867 -2.319711 -2.078216 44 6 0 2.247789 -3.237166 -2.746901 45 6 0 3.058665 -4.114530 -2.024767 46 6 0 3.056802 -4.064673 -0.629387 47 6 0 2.252791 -3.143236 0.040990 48 1 0 2.261747 -3.107027 1.126004 49 1 0 3.685300 -4.743003 -0.058481 50 1 0 3.688384 -4.831111 -2.545305 51 1 0 2.243235 -3.266593 -3.833374 52 1 0 0.802910 -1.642334 -2.641830 53 6 0 -1.737160 -2.150823 -0.681270 54 6 0 -1.468182 -3.532426 -0.727076 55 6 0 -2.341988 -4.413006 -1.360636 56 6 0 -3.510099 -3.939675 -1.961712 57 6 0 -3.801889 -2.576328 -1.908821 58 6 0 -2.931828 -1.695381 -1.268707 59 1 0 -3.192279 -0.644933 -1.209176 60 1 0 -4.714891 -2.194861 -2.358282 61 1 0 -4.190815 -4.627856 -2.455632 62 1 0 -2.110722 -5.474822 -1.378517 63 1 0 -0.571395 -3.918010 -0.255721 64 6 0 -2.620398 0.065971 1.398898 65 6 0 -3.412965 1.215346 1.518364 66 6 0 -4.634453 1.177675 2.195536 67 6 0 -5.083608 -0.003820 2.781306 68 6 0 -4.291978 -1.150274 2.694022 69 6 0 -3.076444 -1.111842 2.016146 70 1 0 -2.470450 -2.010892 1.967790 71 1 0 -4.617431 -2.077465 3.158299 72 1 0 -6.033992 -0.030731 3.307895 73 1 0 -5.230464 2.083943 2.266240 74 1 0 -3.086140 2.153453 1.090499 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0957687 0.0818085 0.0621602 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15577 -10.28569 -10.22313 -10.22059 -10.20621 Alpha occ. eigenvalues -- -10.20549 -10.20534 -10.20469 -10.20403 -10.20164 Alpha occ. eigenvalues -- -10.20132 -10.20012 -10.19427 -10.19349 -10.19278 Alpha occ. eigenvalues -- -10.19239 -10.19235 -10.19222 -10.19096 -10.19059 Alpha occ. eigenvalues -- -10.19024 -10.18987 -10.18967 -10.18962 -10.18919 Alpha occ. eigenvalues -- -10.18891 -10.18888 -10.18882 -10.18843 -10.18822 Alpha occ. eigenvalues -- -10.18821 -10.18817 -10.18759 -10.18716 -10.18426 Alpha occ. eigenvalues -- -10.18303 -10.18259 -10.18214 -10.18078 -10.17998 Alpha occ. eigenvalues -- -10.17980 -10.17896 -10.17893 -10.17812 -1.05956 Alpha occ. eigenvalues -- -0.90870 -0.86140 -0.85615 -0.85287 -0.85016 Alpha occ. eigenvalues -- -0.84634 -0.84096 -0.79753 -0.78336 -0.76322 Alpha occ. eigenvalues -- -0.75493 -0.74726 -0.74585 -0.74429 -0.74271 Alpha occ. eigenvalues -- -0.74200 -0.74055 -0.73567 -0.73340 -0.71281 Alpha occ. eigenvalues -- -0.69073 -0.66608 -0.62891 -0.61447 -0.61227 Alpha occ. eigenvalues -- -0.60673 -0.60352 -0.60174 -0.60059 -0.59662 Alpha occ. eigenvalues -- -0.59506 -0.59312 -0.58030 -0.57566 -0.54724 Alpha occ. eigenvalues -- -0.53562 -0.53250 -0.52278 -0.52036 -0.50402 Alpha occ. eigenvalues -- -0.49456 -0.49211 -0.48432 -0.47856 -0.47706 Alpha occ. eigenvalues -- -0.46063 -0.45708 -0.45411 -0.45286 -0.44966 Alpha occ. eigenvalues -- -0.44878 -0.44709 -0.44421 -0.44010 -0.43648 Alpha occ. eigenvalues -- -0.43084 -0.42925 -0.42320 -0.42020 -0.42001 Alpha occ. eigenvalues -- -0.41826 -0.41655 -0.41548 -0.41448 -0.40796 Alpha occ. eigenvalues -- -0.40195 -0.39939 -0.39540 -0.38373 -0.38060 Alpha occ. eigenvalues -- -0.37089 -0.36652 -0.36210 -0.35829 -0.35646 Alpha occ. eigenvalues -- -0.35385 -0.35209 -0.34907 -0.34735 -0.34627 Alpha occ. eigenvalues -- -0.34413 -0.34263 -0.33834 -0.33801 -0.33368 Alpha occ. eigenvalues -- -0.33261 -0.33027 -0.32216 -0.28936 -0.27070 Alpha occ. eigenvalues -- -0.26395 -0.25531 -0.25272 -0.25162 -0.24952 Alpha occ. eigenvalues -- -0.24759 -0.24425 -0.24068 -0.23695 -0.23448 Alpha occ. eigenvalues -- -0.22889 -0.22473 -0.20975 Alpha virt. eigenvalues -- -0.04009 -0.02809 -0.00984 -0.00747 -0.00512 Alpha virt. eigenvalues -- -0.00266 -0.00118 0.00136 0.00465 0.00726 Alpha virt. eigenvalues -- 0.01072 0.01473 0.01544 0.02787 0.05760 Alpha virt. eigenvalues -- 0.08040 0.09305 0.09963 0.10277 0.10462 Alpha virt. eigenvalues -- 0.10710 0.12883 0.13250 0.13668 0.14045 Alpha virt. eigenvalues -- 0.14635 0.14831 0.15037 0.15200 0.15390 Alpha virt. eigenvalues -- 0.15541 0.15678 0.15882 0.16261 0.16604 Alpha virt. eigenvalues -- 0.16691 0.16795 0.17055 0.17266 0.17766 Alpha virt. eigenvalues -- 0.18020 0.18208 0.18347 0.18499 0.18776 Alpha virt. eigenvalues -- 0.19191 0.19501 0.19932 0.20114 0.20279 Alpha virt. eigenvalues -- 0.20784 0.21792 0.22623 0.23595 0.23906 Alpha virt. eigenvalues -- 0.24922 0.25234 0.26186 0.26895 0.27653 Alpha virt. eigenvalues -- 0.28161 0.29422 0.29907 0.30138 0.30322 Alpha virt. eigenvalues -- 0.30551 0.30645 0.30924 0.31012 0.31255 Alpha virt. eigenvalues -- 0.31430 0.31454 0.31618 0.31985 0.32515 Alpha virt. eigenvalues -- 0.33270 0.33614 0.33737 0.34431 0.34798 Alpha virt. eigenvalues -- 0.35959 0.36487 0.36908 0.37328 0.38378 Alpha virt. eigenvalues -- 0.39193 0.40479 0.41229 0.43676 0.44774 Alpha virt. eigenvalues -- 0.46110 0.46277 0.47111 0.47785 0.48040 Alpha virt. eigenvalues -- 0.48898 0.49580 0.49629 0.50025 0.50625 Alpha virt. eigenvalues -- 0.51113 0.51614 0.52269 0.52543 0.52855 Alpha virt. eigenvalues -- 0.53133 0.53444 0.53818 0.54285 0.54704 Alpha virt. eigenvalues -- 0.54810 0.54993 0.55921 0.56104 0.56306 Alpha virt. eigenvalues -- 0.56612 0.56818 0.57188 0.57392 0.57545 Alpha virt. eigenvalues -- 0.58063 0.58355 0.58466 0.58789 0.58872 Alpha virt. eigenvalues -- 0.58903 0.59364 0.59484 0.59597 0.59770 Alpha virt. eigenvalues -- 0.59822 0.60273 0.60461 0.60537 0.60678 Alpha virt. eigenvalues -- 0.60842 0.60930 0.61078 0.61215 0.61263 Alpha virt. eigenvalues -- 0.61429 0.61593 0.61825 0.61895 0.62019 Alpha virt. eigenvalues -- 0.62145 0.62517 0.62891 0.62993 0.63275 Alpha virt. eigenvalues -- 0.63382 0.63567 0.63926 0.64195 0.64363 Alpha virt. eigenvalues -- 0.65034 0.65443 0.65648 0.66325 0.66750 Alpha virt. eigenvalues -- 0.67300 0.67613 0.67926 0.68168 0.69129 Alpha virt. eigenvalues -- 0.69947 0.70108 0.70236 0.70531 0.70908 Alpha virt. eigenvalues -- 0.72266 0.73258 0.73812 0.74371 0.75661 Alpha virt. eigenvalues -- 0.76336 0.76906 0.78063 0.78173 0.78955 Alpha virt. eigenvalues -- 0.80646 0.81214 0.81987 0.82424 0.83208 Alpha virt. eigenvalues -- 0.83394 0.83882 0.84014 0.84114 0.84253 Alpha virt. eigenvalues -- 0.84600 0.84644 0.84740 0.84897 0.85157 Alpha virt. eigenvalues -- 0.85381 0.85412 0.85534 0.85848 0.86341 Alpha virt. eigenvalues -- 0.86746 0.87205 0.87614 0.88460 0.89102 Alpha virt. eigenvalues -- 0.89573 0.89977 0.90082 0.90396 0.90532 Alpha virt. eigenvalues -- 0.90898 0.91197 0.91413 0.91860 0.92454 Alpha virt. eigenvalues -- 0.92719 0.93222 0.93626 0.94045 0.94359 Alpha virt. eigenvalues -- 0.94817 0.95501 0.95804 0.95901 0.96468 Alpha virt. eigenvalues -- 0.96786 0.96996 0.97145 0.98068 0.98690 Alpha virt. eigenvalues -- 0.99157 0.99671 1.00132 1.00861 1.01923 Alpha virt. eigenvalues -- 1.02227 1.02433 1.03068 1.04065 1.04478 Alpha virt. eigenvalues -- 1.04917 1.04994 1.06017 1.07467 1.08190 Alpha virt. eigenvalues -- 1.08591 1.08743 1.09968 1.11069 1.11211 Alpha virt. eigenvalues -- 1.13126 1.13158 1.13304 1.13973 1.14652 Alpha virt. eigenvalues -- 1.15027 1.15515 1.15649 1.16358 1.16978 Alpha virt. eigenvalues -- 1.17950 1.18118 1.18486 1.18907 1.19852 Alpha virt. eigenvalues -- 1.20814 1.21368 1.21757 1.22309 1.22642 Alpha virt. eigenvalues -- 1.23184 1.24142 1.25021 1.25942 1.26308 Alpha virt. eigenvalues -- 1.26565 1.27239 1.27817 1.28110 1.28843 Alpha virt. eigenvalues -- 1.29730 1.30221 1.31368 1.31481 1.32618 Alpha virt. eigenvalues -- 1.32877 1.33752 1.34682 1.37313 1.38721 Alpha virt. eigenvalues -- 1.41348 1.41499 1.42447 1.42649 1.43277 Alpha virt. eigenvalues -- 1.43730 1.44194 1.44758 1.44982 1.45485 Alpha virt. eigenvalues -- 1.45937 1.46094 1.46500 1.47104 1.47415 Alpha virt. eigenvalues -- 1.47916 1.48310 1.48550 1.48797 1.48818 Alpha virt. eigenvalues -- 1.49155 1.49301 1.49802 1.49900 1.49934 Alpha virt. eigenvalues -- 1.50237 1.50633 1.50698 1.51039 1.51439 Alpha virt. eigenvalues -- 1.51513 1.51739 1.51847 1.52186 1.52644 Alpha virt. eigenvalues -- 1.52737 1.53056 1.54293 1.55214 1.55814 Alpha virt. eigenvalues -- 1.59771 1.61524 1.64870 1.66123 1.67600 Alpha virt. eigenvalues -- 1.68954 1.69768 1.71006 1.73963 1.75682 Alpha virt. eigenvalues -- 1.76110 1.78450 1.78898 1.79420 1.79828 Alpha virt. eigenvalues -- 1.80715 1.80997 1.81879 1.82093 1.82458 Alpha virt. eigenvalues -- 1.82661 1.83318 1.83557 1.84533 1.84752 Alpha virt. eigenvalues -- 1.85347 1.86078 1.86895 1.87093 1.87850 Alpha virt. eigenvalues -- 1.88649 1.89111 1.89405 1.90621 1.90762 Alpha virt. eigenvalues -- 1.91250 1.91739 1.92188 1.92872 1.93103 Alpha virt. eigenvalues -- 1.93778 1.93898 1.94503 1.95585 1.95935 Alpha virt. eigenvalues -- 1.97182 1.98192 1.98250 1.98628 1.98865 Alpha virt. eigenvalues -- 1.99097 1.99707 2.00724 2.02410 2.03116 Alpha virt. eigenvalues -- 2.04330 2.04755 2.05123 2.05661 2.05732 Alpha virt. eigenvalues -- 2.06214 2.07062 2.07403 2.08338 2.08950 Alpha virt. eigenvalues -- 2.09593 2.10677 2.12061 2.13100 2.13705 Alpha virt. eigenvalues -- 2.14291 2.14564 2.14783 2.14977 2.15215 Alpha virt. eigenvalues -- 2.15456 2.15589 2.15764 2.16008 2.16396 Alpha virt. eigenvalues -- 2.16721 2.17043 2.17179 2.17385 2.17718 Alpha virt. eigenvalues -- 2.18437 2.18619 2.20266 2.21239 2.21471 Alpha virt. eigenvalues -- 2.22053 2.23251 2.24099 2.24320 2.26550 Alpha virt. eigenvalues -- 2.27669 2.28168 2.29794 2.29848 2.29948 Alpha virt. eigenvalues -- 2.30668 2.30853 2.31249 2.31585 2.31905 Alpha virt. eigenvalues -- 2.32172 2.32493 2.32580 2.33137 2.33992 Alpha virt. eigenvalues -- 2.34485 2.36394 2.37350 2.37778 2.40198 Alpha virt. eigenvalues -- 2.40791 2.42197 2.42475 2.43375 2.44806 Alpha virt. eigenvalues -- 2.45513 2.47273 2.50482 2.52052 2.52455 Alpha virt. eigenvalues -- 2.53511 2.55415 2.57516 2.58307 2.59018 Alpha virt. eigenvalues -- 2.59261 2.59673 2.60118 2.60860 2.61003 Alpha virt. eigenvalues -- 2.61530 2.62508 2.62916 2.63706 2.64057 Alpha virt. eigenvalues -- 2.65041 2.65553 2.65632 2.65828 2.66214 Alpha virt. eigenvalues -- 2.67165 2.68197 2.70228 2.70369 2.71521 Alpha virt. eigenvalues -- 2.71917 2.72198 2.73207 2.73464 2.74066 Alpha virt. eigenvalues -- 2.74408 2.74551 2.74892 2.75045 2.75445 Alpha virt. eigenvalues -- 2.76164 2.76439 2.77184 2.77562 2.77861 Alpha virt. eigenvalues -- 2.78271 2.78789 2.79479 2.80160 2.80293 Alpha virt. eigenvalues -- 2.81339 2.83152 2.85033 2.86121 2.88139 Alpha virt. eigenvalues -- 2.89139 2.90482 2.92817 2.96249 2.97812 Alpha virt. eigenvalues -- 3.00954 3.03273 3.04647 3.05649 3.08763 Alpha virt. eigenvalues -- 3.10217 3.10635 3.14501 3.17546 3.17872 Alpha virt. eigenvalues -- 3.24006 3.26477 3.40562 3.40722 3.41583 Alpha virt. eigenvalues -- 3.42819 3.43503 3.45440 4.08672 4.09334 Alpha virt. eigenvalues -- 4.09654 4.09707 4.09858 4.10208 4.10477 Alpha virt. eigenvalues -- 4.10691 4.12359 4.12865 4.14801 4.15473 Alpha virt. eigenvalues -- 4.15805 4.17253 4.19960 4.20993 4.23780 Alpha virt. eigenvalues -- 4.25136 4.25711 4.29711 4.31398 4.31526 Alpha virt. eigenvalues -- 4.33336 4.35787 4.36477 4.37134 4.38012 Alpha virt. eigenvalues -- 4.39530 4.40329 4.42764 4.43245 4.47957 Alpha virt. eigenvalues -- 4.49109 4.57168 4.58971 4.60772 4.71470 Alpha virt. eigenvalues -- 4.72690 4.73632 4.76019 4.79546 4.81499 Alpha virt. eigenvalues -- 4.89661 5.02893 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.223910 2 C 0.063788 3 C 0.005250 4 C -0.164319 5 C 0.023602 6 C 0.050826 7 C 0.048998 8 C -0.157149 9 C -0.135655 10 C -0.125684 11 C -0.132222 12 C -0.151790 13 H 0.142160 14 H 0.134326 15 H 0.131658 16 H 0.132397 17 H 0.137412 18 C 0.073063 19 C -0.154896 20 C -0.136033 21 C -0.125305 22 C -0.135669 23 C -0.153514 24 H 0.134743 25 H 0.130277 26 H 0.129064 27 H 0.132023 28 H 0.143973 29 C 0.447022 30 O -0.435969 31 C 0.073341 32 C -0.184834 33 C -0.143820 34 C -0.123651 35 C -0.140596 36 C -0.143479 37 H 0.142800 38 H 0.129352 39 H 0.126035 40 H 0.129118 41 H 0.173453 42 C 0.058697 43 C -0.149569 44 C -0.135289 45 C -0.125906 46 C -0.135746 47 C -0.154157 48 H 0.144626 49 H 0.133020 50 H 0.129896 51 H 0.131268 52 H 0.135385 53 C 0.090373 54 C -0.164035 55 C -0.138430 56 C -0.124653 57 C -0.138165 58 C -0.168454 59 H 0.145565 60 H 0.131088 61 H 0.129763 62 H 0.131785 63 H 0.147113 64 C 0.136850 65 C -0.182871 66 C -0.140899 67 C -0.124273 68 C -0.138811 69 C -0.154488 70 H 0.136180 71 H 0.128142 72 H 0.125420 73 H 0.126702 74 H 0.147686 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.223910 2 C 0.063788 3 C 0.005250 4 C -0.164319 5 C 0.023602 6 C 0.050826 7 C 0.048998 8 C -0.019737 9 C -0.003258 10 C 0.005974 11 C 0.002103 12 C -0.009629 18 C 0.073063 19 C -0.010923 20 C -0.004010 21 C 0.003760 22 C -0.005393 23 C -0.018772 29 C 0.447022 30 O -0.435969 31 C 0.073341 32 C -0.011381 33 C -0.014702 34 C 0.002384 35 C -0.011244 36 C -0.000680 42 C 0.058697 43 C -0.014184 44 C -0.004021 45 C 0.003990 46 C -0.002726 47 C -0.009531 53 C 0.090373 54 C -0.016922 55 C -0.006645 56 C 0.005110 57 C -0.007077 58 C -0.022889 64 C 0.136850 65 C -0.035184 66 C -0.014197 67 C 0.001147 68 C -0.010669 69 C -0.018308 Electronic spatial extent (au): = 19516.7443 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4911 Y= 0.1745 Z= -2.8380 Tot= 2.8855 Quadrupole moment (field-independent basis, Debye-Ang): XX= -232.3811 YY= -230.4934 ZZ= -246.4334 XY= -1.9429 XZ= 4.6533 YZ= -0.7852 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0549 YY= 5.9425 ZZ= -9.9974 XY= -1.9429 XZ= 4.6533 YZ= -0.7852 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.3632 YYY= 7.0567 ZZZ= -37.8631 XYY= 0.5345 XXY= 1.7197 XXZ= 4.7414 XZZ= 10.2812 YZZ= -3.4425 YYZ= -16.8874 XYZ= 4.7787 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11813.9092 YYYY= -9374.0240 ZZZZ= -4654.2646 XXXY= 7.0218 XXXZ= 41.0205 YYYX= -54.9995 YYYZ= 30.5330 ZZZX= 54.5196 ZZZY= -45.7450 XXYY= -3409.7551 XXZZ= -2575.9263 YYZZ= -2339.2562 XXYZ= -11.3277 YYXZ= 4.2288 ZZXY= -6.0933 N-N= 5.100542017045D+03 E-N=-1.421443512094D+04 KE= 1.715073237093D+03 1\1\GINC-COMPUTE-2-49\FOpt\RB3LYP\6-31G(d)\C43H30O1\AVANAARTSEN\08-Apr -2019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C43H30O\\0,1\C, 0.0157917601,0.293526443,-0.1131441928\C,0.0435768931,0.0612559441,1.4 219554272\C,1.3435736553,0.0049701394,1.8184742878\C,2.2655212004,0.22 65208584,0.5800330781\C,2.0026910395,-0.9499401095,-0.4012303395\C,0.7 046105957,-0.9159772167,-0.7939313145\C,0.0728823699,-1.9063607777,-1. 7015820178\C,-1.0066676648,-2.6976674081,-1.2753467415\C,-1.579208452, -3.6432861498,-2.1258112904\C,-1.0860352824,-3.8148081316,-3.420360976 \C,-0.0093018761,-3.0393259695,-3.8546921712\C,0.5666335561,-2.0971015 904,-3.0033328985\H,1.4034010028,-1.4957077428,-3.3450683683\H,0.38525 48003,-3.1673695241,-4.8591974663\H,-1.5351711807,-4.5485018721,-4.084 2526563\H,-2.4105471606,-4.2485587286,-1.7739608466\H,-1.3856705707,-2 .5864386084,-0.2644036411\C,3.0140010329,-1.9611254421,-0.7904497799\C ,4.1699194098,-1.6001495686,-1.5029699801\C,5.1038394536,-2.5647920368 ,-1.8783386959\C,4.9061948904,-3.9054058981,-1.541374866\C,3.764623637 1,-4.2757869153,-0.8290127723\C,2.8260836402,-3.3128610418,-0.45826296 23\H,1.9359608335,-3.6056090458,0.0906026463\H,3.6011431495,-5.3165385 47,-0.5617707482\H,5.6368130144,-4.6555803862,-1.8320836734\H,5.988961 2951,-2.2667044703,-2.4340524463\H,4.3339320632,-0.5592568182,-1.76448 7624\C,1.2956488754,1.2182294096,-0.1305817066\O,1.4244035902,2.329523 7592,-0.5573598774\C,3.7048906541,0.614240202,0.8447943495\C,4.2123349 165,1.8741925354,0.491896569\C,5.5452274012,2.202526277,0.7534410284\C ,6.3931129173,1.2836536767,1.3701325138\C,5.8986564049,0.0275516085,1. 7262614955\C,4.570081777,-0.3020452857,1.4661825788\H,4.2008873774,-1. 2822134532,1.749532333\H,6.5468808196,-0.699641619,2.2080158093\H,7.42 9455767,1.5420803058,1.5720904446\H,5.9171764857,3.1841131461,0.470831 7505\H,3.5649388476,2.597123082,0.011329012\C,1.8590713116,-0.29398615 69,3.1748533906\C,1.5996308826,-1.5443775419,3.7609965999\C,2.07221326 52,-1.8455545917,5.0380220488\C,2.8104653948,-0.9015142181,5.753940489 1\C,3.0762171001,0.3440733026,5.1816978755\C,2.6104309197,0.6446235931 ,3.9020113803\H,2.8265740977,1.6132925731,3.4620015692\H,3.6508313912, 1.085237209,5.7308517358\H,3.177133927,-1.1349161313,6.7499682007\H,1. 8613925005,-2.8187262188,5.4736843464\H,1.0199571214,-2.2779618426,3.2 082729328\C,-1.1640151727,-0.0650629706,2.2661148365\C,-1.1897510621,0 .4376556666,3.5813658874\C,-2.3235345073,0.3024193386,4.3792399863\C,- 3.4639464137,-0.3339913834,3.8850128237\C,-3.4625020308,-0.8207546114, 2.577452323\C,-2.3310388537,-0.6793907647,1.7758115401\H,-2.3607443795 ,-1.0342430276,0.7520843813\H,-4.3477981072,-1.3044534527,2.1732363605 \H,-4.3476942714,-0.4387728721,4.5086588226\H,-2.3164958975,0.70231852 78,5.3898275402\H,-0.31683911,0.9443471141,3.9767973115\C,-1.186921746 4,0.9888546028,-0.7188665265\C,-1.6978382736,0.6948622795,-1.990098607 9\C,-2.7557778476,1.4329657229,-2.5267356114\C,-3.3159831203,2.4900340 882,-1.8128904161\C,-2.7994431241,2.8121052553,-0.5566609286\C,-1.7472 10355,2.0735772634,-0.0219656171\H,-1.3526759264,2.3456861745,0.951767 0104\H,-3.2122166532,3.6434166602,0.0087544811\H,-4.1386917236,3.06307 06189,-2.2324481077\H,-3.1351392386,1.1772790799,-3.512768014\H,-1.274 8422106,-0.1080265222,-2.5786323114\\Version=ES64L-G16RevB.01\State=1- A\HF=-1731.8169369\RMSD=8.410e-09\RMSF=3.074e-06\Dipole=-0.0064625,-1. 0583253,0.4106811\Quadrupole=3.3451866,-5.57305,2.2278635,1.6342711,0. 6873565,5.4382375\PG=C01 [X(C43H30O1)]\\@ In the race for quality, there is no finish line. -- David T. Kearns Job cpu time: 1 days 14 hours 33 minutes 31.2 seconds. Elapsed time: 1 days 14 hours 35 minutes 37.8 seconds. File lengths (MBytes): RWF= 324 Int= 0 D2E= 0 Chk= 42 Scr= 1 Normal termination of Gaussian 16 at Mon Apr 8 11:13:56 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=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-5066/610412/Gau-6467.chk" ------- C43H30O ------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0157917601,0.293526443,-0.1131441928 C,0,0.0435768931,0.0612559441,1.4219554272 C,0,1.3435736553,0.0049701394,1.8184742878 C,0,2.2655212004,0.2265208584,0.5800330781 C,0,2.0026910395,-0.9499401095,-0.4012303395 C,0,0.7046105957,-0.9159772167,-0.7939313145 C,0,0.0728823699,-1.9063607777,-1.7015820178 C,0,-1.0066676648,-2.6976674081,-1.2753467415 C,0,-1.579208452,-3.6432861498,-2.1258112904 C,0,-1.0860352824,-3.8148081316,-3.420360976 C,0,-0.0093018761,-3.0393259695,-3.8546921712 C,0,0.5666335561,-2.0971015904,-3.0033328985 H,0,1.4034010028,-1.4957077428,-3.3450683683 H,0,0.3852548003,-3.1673695241,-4.8591974663 H,0,-1.5351711807,-4.5485018721,-4.0842526563 H,0,-2.4105471606,-4.2485587286,-1.7739608466 H,0,-1.3856705707,-2.5864386084,-0.2644036411 C,0,3.0140010329,-1.9611254421,-0.7904497799 C,0,4.1699194098,-1.6001495686,-1.5029699801 C,0,5.1038394536,-2.5647920368,-1.8783386959 C,0,4.9061948904,-3.9054058981,-1.541374866 C,0,3.7646236371,-4.2757869153,-0.8290127723 C,0,2.8260836402,-3.3128610418,-0.4582629623 H,0,1.9359608335,-3.6056090458,0.0906026463 H,0,3.6011431495,-5.316538547,-0.5617707482 H,0,5.6368130144,-4.6555803862,-1.8320836734 H,0,5.9889612951,-2.2667044703,-2.4340524463 H,0,4.3339320632,-0.5592568182,-1.764487624 C,0,1.2956488754,1.2182294096,-0.1305817066 O,0,1.4244035902,2.3295237592,-0.5573598774 C,0,3.7048906541,0.614240202,0.8447943495 C,0,4.2123349165,1.8741925354,0.491896569 C,0,5.5452274012,2.202526277,0.7534410284 C,0,6.3931129173,1.2836536767,1.3701325138 C,0,5.8986564049,0.0275516085,1.7262614955 C,0,4.570081777,-0.3020452857,1.4661825788 H,0,4.2008873774,-1.2822134532,1.749532333 H,0,6.5468808196,-0.699641619,2.2080158093 H,0,7.429455767,1.5420803058,1.5720904446 H,0,5.9171764857,3.1841131461,0.4708317505 H,0,3.5649388476,2.597123082,0.011329012 C,0,1.8590713116,-0.2939861569,3.1748533906 C,0,1.5996308826,-1.5443775419,3.7609965999 C,0,2.0722132652,-1.8455545917,5.0380220488 C,0,2.8104653948,-0.9015142181,5.7539404891 C,0,3.0762171001,0.3440733026,5.1816978755 C,0,2.6104309197,0.6446235931,3.9020113803 H,0,2.8265740977,1.6132925731,3.4620015692 H,0,3.6508313912,1.085237209,5.7308517358 H,0,3.177133927,-1.1349161313,6.7499682007 H,0,1.8613925005,-2.8187262188,5.4736843464 H,0,1.0199571214,-2.2779618426,3.2082729328 C,0,-1.1640151727,-0.0650629706,2.2661148365 C,0,-1.1897510621,0.4376556666,3.5813658874 C,0,-2.3235345073,0.3024193386,4.3792399863 C,0,-3.4639464137,-0.3339913834,3.8850128237 C,0,-3.4625020308,-0.8207546114,2.577452323 C,0,-2.3310388537,-0.6793907647,1.7758115401 H,0,-2.3607443795,-1.0342430276,0.7520843813 H,0,-4.3477981072,-1.3044534527,2.1732363605 H,0,-4.3476942714,-0.4387728721,4.5086588226 H,0,-2.3164958975,0.7023185278,5.3898275402 H,0,-0.31683911,0.9443471141,3.9767973115 C,0,-1.1869217464,0.9888546028,-0.7188665265 C,0,-1.6978382736,0.6948622795,-1.9900986079 C,0,-2.7557778476,1.4329657229,-2.5267356114 C,0,-3.3159831203,2.4900340882,-1.8128904161 C,0,-2.7994431241,2.8121052553,-0.5566609286 C,0,-1.747210355,2.0735772634,-0.0219656171 H,0,-1.3526759264,2.3456861745,0.9517670104 H,0,-3.2122166532,3.6434166602,0.0087544811 H,0,-4.1386917236,3.0630706189,-2.2324481077 H,0,-3.1351392386,1.1772790799,-3.512768014 H,0,-1.2748422106,-0.1080265222,-2.5786323114 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5528 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5495 calculate D2E/DX2 analytically ! ! R3 R(1,29) 1.5791 calculate D2E/DX2 analytically ! ! R4 R(1,64) 1.5156 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3603 calculate D2E/DX2 analytically ! ! R6 R(2,53) 1.4788 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5597 calculate D2E/DX2 analytically ! ! R8 R(3,42) 1.4815 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5544 calculate D2E/DX2 analytically ! ! R10 R(4,29) 1.5586 calculate D2E/DX2 analytically ! ! R11 R(4,31) 1.514 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3566 calculate D2E/DX2 analytically ! ! R13 R(5,18) 1.4821 calculate D2E/DX2 analytically ! ! R14 R(6,7) 1.4845 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.4047 calculate D2E/DX2 analytically ! ! R16 R(7,12) 1.4053 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.3947 calculate D2E/DX2 analytically ! ! R18 R(8,17) 1.0854 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.3959 calculate D2E/DX2 analytically ! ! R20 R(9,16) 1.0869 calculate D2E/DX2 analytically ! ! R21 R(10,11) 1.3962 calculate D2E/DX2 analytically ! ! R22 R(10,15) 1.0866 calculate D2E/DX2 analytically ! ! R23 R(11,12) 1.3944 calculate D2E/DX2 analytically ! ! R24 R(11,14) 1.0868 calculate D2E/DX2 analytically ! ! R25 R(12,13) 1.0857 calculate D2E/DX2 analytically ! ! R26 R(18,19) 1.405 calculate D2E/DX2 analytically ! ! R27 R(18,23) 1.4046 calculate D2E/DX2 analytically ! ! R28 R(19,20) 1.3941 calculate D2E/DX2 analytically ! ! R29 R(19,28) 1.0857 calculate D2E/DX2 analytically ! ! R30 R(20,21) 1.3964 calculate D2E/DX2 analytically ! ! R31 R(20,27) 1.0868 calculate D2E/DX2 analytically ! ! R32 R(21,22) 1.3956 calculate D2E/DX2 analytically ! ! R33 R(21,26) 1.0868 calculate D2E/DX2 analytically ! ! R34 R(22,23) 1.3948 calculate D2E/DX2 analytically ! ! R35 R(22,25) 1.0869 calculate D2E/DX2 analytically ! ! R36 R(23,24) 1.0859 calculate D2E/DX2 analytically ! ! R37 R(29,30) 1.1974 calculate D2E/DX2 analytically ! ! R38 R(31,32) 1.4034 calculate D2E/DX2 analytically ! ! R39 R(31,36) 1.4051 calculate D2E/DX2 analytically ! ! R40 R(32,33) 1.3974 calculate D2E/DX2 analytically ! ! R41 R(32,41) 1.0829 calculate D2E/DX2 analytically ! ! R42 R(33,34) 1.3941 calculate D2E/DX2 analytically ! ! R43 R(33,40) 1.0871 calculate D2E/DX2 analytically ! ! R44 R(34,35) 1.3961 calculate D2E/DX2 analytically ! ! R45 R(34,39) 1.087 calculate D2E/DX2 analytically ! ! R46 R(35,36) 1.3933 calculate D2E/DX2 analytically ! ! R47 R(35,38) 1.0868 calculate D2E/DX2 analytically ! ! R48 R(36,37) 1.085 calculate D2E/DX2 analytically ! ! R49 R(42,43) 1.4051 calculate D2E/DX2 analytically ! ! R50 R(42,47) 1.4051 calculate D2E/DX2 analytically ! ! R51 R(43,44) 1.3946 calculate D2E/DX2 analytically ! ! R52 R(43,52) 1.0861 calculate D2E/DX2 analytically ! ! R53 R(44,45) 1.396 calculate D2E/DX2 analytically ! ! R54 R(44,51) 1.0869 calculate D2E/DX2 analytically ! ! R55 R(45,46) 1.3963 calculate D2E/DX2 analytically ! ! R56 R(45,50) 1.0867 calculate D2E/DX2 analytically ! ! R57 R(46,47) 1.3946 calculate D2E/DX2 analytically ! ! R58 R(46,49) 1.0868 calculate D2E/DX2 analytically ! ! R59 R(47,48) 1.0857 calculate D2E/DX2 analytically ! ! R60 R(53,54) 1.4083 calculate D2E/DX2 analytically ! ! R61 R(53,58) 1.407 calculate D2E/DX2 analytically ! ! R62 R(54,55) 1.393 calculate D2E/DX2 analytically ! ! R63 R(54,63) 1.084 calculate D2E/DX2 analytically ! ! R64 R(55,56) 1.3964 calculate D2E/DX2 analytically ! ! R65 R(55,62) 1.0869 calculate D2E/DX2 analytically ! ! R66 R(56,57) 1.3952 calculate D2E/DX2 analytically ! ! R67 R(56,61) 1.0867 calculate D2E/DX2 analytically ! ! R68 R(57,58) 1.3939 calculate D2E/DX2 analytically ! ! R69 R(57,60) 1.0868 calculate D2E/DX2 analytically ! ! R70 R(58,59) 1.0839 calculate D2E/DX2 analytically ! ! R71 R(64,65) 1.4012 calculate D2E/DX2 analytically ! ! R72 R(64,69) 1.4058 calculate D2E/DX2 analytically ! ! R73 R(65,66) 1.3971 calculate D2E/DX2 analytically ! ! R74 R(65,74) 1.0816 calculate D2E/DX2 analytically ! ! R75 R(66,67) 1.3931 calculate D2E/DX2 analytically ! ! R76 R(66,73) 1.087 calculate D2E/DX2 analytically ! ! R77 R(67,68) 1.3959 calculate D2E/DX2 analytically ! ! R78 R(67,72) 1.0869 calculate D2E/DX2 analytically ! ! R79 R(68,69) 1.3923 calculate D2E/DX2 analytically ! ! R80 R(68,71) 1.0868 calculate D2E/DX2 analytically ! ! R81 R(69,70) 1.0853 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 108.0375 calculate D2E/DX2 analytically ! ! A2 A(2,1,29) 94.819 calculate D2E/DX2 analytically ! ! A3 A(2,1,64) 118.5507 calculate D2E/DX2 analytically ! ! A4 A(6,1,29) 95.2757 calculate D2E/DX2 analytically ! ! A5 A(6,1,64) 122.3655 calculate D2E/DX2 analytically ! ! A6 A(29,1,64) 111.7235 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 108.1472 calculate D2E/DX2 analytically ! ! A8 A(1,2,53) 124.2284 calculate D2E/DX2 analytically ! ! A9 A(3,2,53) 127.624 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 109.121 calculate D2E/DX2 analytically ! ! A11 A(2,3,42) 127.4275 calculate D2E/DX2 analytically ! ! A12 A(4,3,42) 123.3622 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 107.0853 calculate D2E/DX2 analytically ! ! A14 A(3,4,29) 94.8516 calculate D2E/DX2 analytically ! ! A15 A(3,4,31) 117.3532 calculate D2E/DX2 analytically ! ! A16 A(5,4,29) 95.0797 calculate D2E/DX2 analytically ! ! A17 A(5,4,31) 117.7092 calculate D2E/DX2 analytically ! ! A18 A(29,4,31) 120.557 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.0015 calculate D2E/DX2 analytically ! ! A20 A(4,5,18) 124.5264 calculate D2E/DX2 analytically ! ! A21 A(6,5,18) 126.4383 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 108.5258 calculate D2E/DX2 analytically ! ! A23 A(1,6,7) 126.8863 calculate D2E/DX2 analytically ! ! A24 A(5,6,7) 124.5743 calculate D2E/DX2 analytically ! ! A25 A(6,7,8) 121.1533 calculate D2E/DX2 analytically ! ! A26 A(6,7,12) 120.4919 calculate D2E/DX2 analytically ! ! A27 A(8,7,12) 118.3362 calculate D2E/DX2 analytically ! ! A28 A(7,8,9) 120.8222 calculate D2E/DX2 analytically ! ! A29 A(7,8,17) 119.5545 calculate D2E/DX2 analytically ! ! A30 A(9,8,17) 119.6099 calculate D2E/DX2 analytically ! ! A31 A(8,9,10) 120.2503 calculate D2E/DX2 analytically ! ! A32 A(8,9,16) 119.6145 calculate D2E/DX2 analytically ! ! A33 A(10,9,16) 120.135 calculate D2E/DX2 analytically ! ! A34 A(9,10,11) 119.5191 calculate D2E/DX2 analytically ! ! A35 A(9,10,15) 120.2346 calculate D2E/DX2 analytically ! ! A36 A(11,10,15) 120.2461 calculate D2E/DX2 analytically ! ! A37 A(10,11,12) 120.2592 calculate D2E/DX2 analytically ! ! A38 A(10,11,14) 120.1371 calculate D2E/DX2 analytically ! ! A39 A(12,11,14) 119.6037 calculate D2E/DX2 analytically ! ! A40 A(7,12,11) 120.8097 calculate D2E/DX2 analytically ! ! A41 A(7,12,13) 119.1576 calculate D2E/DX2 analytically ! ! A42 A(11,12,13) 120.0318 calculate D2E/DX2 analytically ! ! A43 A(5,18,19) 121.2815 calculate D2E/DX2 analytically ! ! A44 A(5,18,23) 120.2108 calculate D2E/DX2 analytically ! ! A45 A(19,18,23) 118.506 calculate D2E/DX2 analytically ! ! A46 A(18,19,20) 120.6562 calculate D2E/DX2 analytically ! ! A47 A(18,19,28) 119.5211 calculate D2E/DX2 analytically ! ! A48 A(20,19,28) 119.8225 calculate D2E/DX2 analytically ! ! A49 A(19,20,21) 120.2985 calculate D2E/DX2 analytically ! ! A50 A(19,20,27) 119.5691 calculate D2E/DX2 analytically ! ! A51 A(21,20,27) 120.1323 calculate D2E/DX2 analytically ! ! A52 A(20,21,22) 119.5861 calculate D2E/DX2 analytically ! ! A53 A(20,21,26) 120.1992 calculate D2E/DX2 analytically ! ! A54 A(22,21,26) 120.2147 calculate D2E/DX2 analytically ! ! A55 A(21,22,23) 120.188 calculate D2E/DX2 analytically ! ! A56 A(21,22,25) 120.1756 calculate D2E/DX2 analytically ! ! A57 A(23,22,25) 119.6362 calculate D2E/DX2 analytically ! ! A58 A(18,23,22) 120.7635 calculate D2E/DX2 analytically ! ! A59 A(18,23,24) 119.2509 calculate D2E/DX2 analytically ! ! A60 A(22,23,24) 119.9852 calculate D2E/DX2 analytically ! ! A61 A(1,29,4) 97.2802 calculate D2E/DX2 analytically ! ! A62 A(1,29,30) 129.3904 calculate D2E/DX2 analytically ! ! A63 A(4,29,30) 133.3263 calculate D2E/DX2 analytically ! ! A64 A(4,31,32) 121.9851 calculate D2E/DX2 analytically ! ! A65 A(4,31,36) 119.7185 calculate D2E/DX2 analytically ! ! A66 A(32,31,36) 118.296 calculate D2E/DX2 analytically ! ! A67 A(31,32,33) 120.5814 calculate D2E/DX2 analytically ! ! A68 A(31,32,41) 119.6548 calculate D2E/DX2 analytically ! ! A69 A(33,32,41) 119.7638 calculate D2E/DX2 analytically ! ! A70 A(32,33,34) 120.5329 calculate D2E/DX2 analytically ! ! A71 A(32,33,40) 119.331 calculate D2E/DX2 analytically ! ! A72 A(34,33,40) 120.1361 calculate D2E/DX2 analytically ! ! A73 A(33,34,35) 119.3702 calculate D2E/DX2 analytically ! ! A74 A(33,34,39) 120.3535 calculate D2E/DX2 analytically ! ! A75 A(35,34,39) 120.2763 calculate D2E/DX2 analytically ! ! A76 A(34,35,36) 120.1936 calculate D2E/DX2 analytically ! ! A77 A(34,35,38) 120.2553 calculate D2E/DX2 analytically ! ! A78 A(36,35,38) 119.5511 calculate D2E/DX2 analytically ! ! A79 A(31,36,35) 121.0259 calculate D2E/DX2 analytically ! ! A80 A(31,36,37) 119.6738 calculate D2E/DX2 analytically ! ! A81 A(35,36,37) 119.3002 calculate D2E/DX2 analytically ! ! A82 A(3,42,43) 119.8176 calculate D2E/DX2 analytically ! ! A83 A(3,42,47) 121.6731 calculate D2E/DX2 analytically ! ! A84 A(43,42,47) 118.5092 calculate D2E/DX2 analytically ! ! A85 A(42,43,44) 120.7705 calculate D2E/DX2 analytically ! ! A86 A(42,43,52) 119.1632 calculate D2E/DX2 analytically ! ! A87 A(44,43,52) 120.0658 calculate D2E/DX2 analytically ! ! A88 A(43,44,45) 120.1839 calculate D2E/DX2 analytically ! ! A89 A(43,44,51) 119.6493 calculate D2E/DX2 analytically ! ! A90 A(45,44,51) 120.1667 calculate D2E/DX2 analytically ! ! A91 A(44,45,46) 119.5872 calculate D2E/DX2 analytically ! ! A92 A(44,45,50) 120.2137 calculate D2E/DX2 analytically ! ! A93 A(46,45,50) 120.199 calculate D2E/DX2 analytically ! ! A94 A(45,46,47) 120.315 calculate D2E/DX2 analytically ! ! A95 A(45,46,49) 120.1276 calculate D2E/DX2 analytically ! ! A96 A(47,46,49) 119.5572 calculate D2E/DX2 analytically ! ! A97 A(42,47,46) 120.6314 calculate D2E/DX2 analytically ! ! A98 A(42,47,48) 119.5208 calculate D2E/DX2 analytically ! ! A99 A(46,47,48) 119.8476 calculate D2E/DX2 analytically ! ! A100 A(2,53,54) 121.1688 calculate D2E/DX2 analytically ! ! A101 A(2,53,58) 121.0433 calculate D2E/DX2 analytically ! ! A102 A(54,53,58) 117.7844 calculate D2E/DX2 analytically ! ! A103 A(53,54,55) 121.0085 calculate D2E/DX2 analytically ! ! A104 A(53,54,63) 119.5266 calculate D2E/DX2 analytically ! ! A105 A(55,54,63) 119.4633 calculate D2E/DX2 analytically ! ! A106 A(54,55,56) 120.415 calculate D2E/DX2 analytically ! ! A107 A(54,55,62) 119.4458 calculate D2E/DX2 analytically ! ! A108 A(56,55,62) 120.1381 calculate D2E/DX2 analytically ! ! A109 A(55,56,57) 119.3315 calculate D2E/DX2 analytically ! ! A110 A(55,56,61) 120.3312 calculate D2E/DX2 analytically ! ! A111 A(57,56,61) 120.3335 calculate D2E/DX2 analytically ! ! A112 A(56,57,58) 120.2947 calculate D2E/DX2 analytically ! ! A113 A(56,57,60) 120.1987 calculate D2E/DX2 analytically ! ! A114 A(58,57,60) 119.5039 calculate D2E/DX2 analytically ! ! A115 A(53,58,57) 121.1416 calculate D2E/DX2 analytically ! ! A116 A(53,58,59) 119.6563 calculate D2E/DX2 analytically ! ! A117 A(57,58,59) 119.1929 calculate D2E/DX2 analytically ! ! A118 A(1,64,65) 123.7576 calculate D2E/DX2 analytically ! ! A119 A(1,64,69) 118.1753 calculate D2E/DX2 analytically ! ! A120 A(65,64,69) 117.7951 calculate D2E/DX2 analytically ! ! A121 A(64,65,66) 120.9112 calculate D2E/DX2 analytically ! ! A122 A(64,65,74) 120.4494 calculate D2E/DX2 analytically ! ! A123 A(66,65,74) 118.6386 calculate D2E/DX2 analytically ! ! A124 A(65,66,67) 120.5664 calculate D2E/DX2 analytically ! ! A125 A(65,66,73) 119.237 calculate D2E/DX2 analytically ! ! A126 A(67,66,73) 120.1957 calculate D2E/DX2 analytically ! ! A127 A(66,67,68) 119.1691 calculate D2E/DX2 analytically ! ! A128 A(66,67,72) 120.4407 calculate D2E/DX2 analytically ! ! A129 A(68,67,72) 120.3876 calculate D2E/DX2 analytically ! ! A130 A(67,68,69) 120.1899 calculate D2E/DX2 analytically ! ! A131 A(67,68,71) 120.2732 calculate D2E/DX2 analytically ! ! A132 A(69,68,71) 119.5363 calculate D2E/DX2 analytically ! ! A133 A(64,69,68) 121.3404 calculate D2E/DX2 analytically ! ! A134 A(64,69,70) 119.5615 calculate D2E/DX2 analytically ! ! A135 A(68,69,70) 119.0979 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 61.9053 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,53) -118.3226 calculate D2E/DX2 analytically ! ! D3 D(29,1,2,3) -35.2465 calculate D2E/DX2 analytically ! ! D4 D(29,1,2,53) 144.5256 calculate D2E/DX2 analytically ! ! D5 D(64,1,2,3) -153.1987 calculate D2E/DX2 analytically ! ! D6 D(64,1,2,53) 26.5735 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -63.2772 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) 115.416 calculate D2E/DX2 analytically ! ! D9 D(29,1,6,5) 33.5454 calculate D2E/DX2 analytically ! ! D10 D(29,1,6,7) -147.7614 calculate D2E/DX2 analytically ! ! D11 D(64,1,6,5) 153.4521 calculate D2E/DX2 analytically ! ! D12 D(64,1,6,7) -27.8547 calculate D2E/DX2 analytically ! ! D13 D(2,1,29,4) 54.9465 calculate D2E/DX2 analytically ! ! D14 D(2,1,29,30) -124.4783 calculate D2E/DX2 analytically ! ! D15 D(6,1,29,4) -53.7071 calculate D2E/DX2 analytically ! ! D16 D(6,1,29,30) 126.8682 calculate D2E/DX2 analytically ! ! D17 D(64,1,29,4) 178.3058 calculate D2E/DX2 analytically ! ! D18 D(64,1,29,30) -1.1189 calculate D2E/DX2 analytically ! ! D19 D(2,1,64,65) -146.1379 calculate D2E/DX2 analytically ! ! D20 D(2,1,64,69) 39.995 calculate D2E/DX2 analytically ! ! D21 D(6,1,64,65) -6.4813 calculate D2E/DX2 analytically ! ! D22 D(6,1,64,69) 179.6515 calculate D2E/DX2 analytically ! ! D23 D(29,1,64,65) 105.2153 calculate D2E/DX2 analytically ! ! D24 D(29,1,64,69) -68.6518 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 1.2093 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,42) -175.4142 calculate D2E/DX2 analytically ! ! D27 D(53,2,3,4) -178.5529 calculate D2E/DX2 analytically ! ! D28 D(53,2,3,42) 4.8237 calculate D2E/DX2 analytically ! ! D29 D(1,2,53,54) -144.8481 calculate D2E/DX2 analytically ! ! D30 D(1,2,53,58) 34.4582 calculate D2E/DX2 analytically ! ! D31 D(3,2,53,54) 34.8786 calculate D2E/DX2 analytically ! ! D32 D(3,2,53,58) -145.8152 calculate D2E/DX2 analytically ! ! D33 D(2,3,4,5) -62.9627 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,29) 33.8746 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,31) 162.0711 calculate D2E/DX2 analytically ! ! D36 D(42,3,4,5) 113.8271 calculate D2E/DX2 analytically ! ! D37 D(42,3,4,29) -149.3357 calculate D2E/DX2 analytically ! ! D38 D(42,3,4,31) -21.1391 calculate D2E/DX2 analytically ! ! D39 D(2,3,42,43) 62.3032 calculate D2E/DX2 analytically ! ! D40 D(2,3,42,47) -117.7934 calculate D2E/DX2 analytically ! ! D41 D(4,3,42,43) -113.8765 calculate D2E/DX2 analytically ! ! D42 D(4,3,42,47) 66.027 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,6) 61.745 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,18) -116.2578 calculate D2E/DX2 analytically ! ! D45 D(29,4,5,6) -34.9249 calculate D2E/DX2 analytically ! ! D46 D(29,4,5,18) 147.0723 calculate D2E/DX2 analytically ! ! D47 D(31,4,5,6) -163.4751 calculate D2E/DX2 analytically ! ! D48 D(31,4,5,18) 18.5221 calculate D2E/DX2 analytically ! ! D49 D(3,4,29,1) -53.9428 calculate D2E/DX2 analytically ! ! D50 D(3,4,29,30) 125.4461 calculate D2E/DX2 analytically ! ! D51 D(5,4,29,1) 53.7287 calculate D2E/DX2 analytically ! ! D52 D(5,4,29,30) -126.8825 calculate D2E/DX2 analytically ! ! D53 D(31,4,29,1) -179.7885 calculate D2E/DX2 analytically ! ! D54 D(31,4,29,30) -0.3997 calculate D2E/DX2 analytically ! ! D55 D(3,4,31,32) -113.2623 calculate D2E/DX2 analytically ! ! D56 D(3,4,31,36) 66.4999 calculate D2E/DX2 analytically ! ! D57 D(5,4,31,32) 116.5474 calculate D2E/DX2 analytically ! ! D58 D(5,4,31,36) -63.6904 calculate D2E/DX2 analytically ! ! D59 D(29,4,31,32) 1.3196 calculate D2E/DX2 analytically ! ! D60 D(29,4,31,36) -178.9182 calculate D2E/DX2 analytically ! ! D61 D(4,5,6,1) 0.5644 calculate D2E/DX2 analytically ! ! D62 D(4,5,6,7) -178.1662 calculate D2E/DX2 analytically ! ! D63 D(18,5,6,1) 178.5191 calculate D2E/DX2 analytically ! ! D64 D(18,5,6,7) -0.2115 calculate D2E/DX2 analytically ! ! D65 D(4,5,18,19) -64.0845 calculate D2E/DX2 analytically ! ! D66 D(4,5,18,23) 116.3964 calculate D2E/DX2 analytically ! ! D67 D(6,5,18,19) 118.263 calculate D2E/DX2 analytically ! ! D68 D(6,5,18,23) -61.2562 calculate D2E/DX2 analytically ! ! D69 D(1,6,7,8) -59.6598 calculate D2E/DX2 analytically ! ! D70 D(1,6,7,12) 121.9381 calculate D2E/DX2 analytically ! ! D71 D(5,6,7,8) 118.8354 calculate D2E/DX2 analytically ! ! D72 D(5,6,7,12) -59.5668 calculate D2E/DX2 analytically ! ! D73 D(6,7,8,9) -178.8169 calculate D2E/DX2 analytically ! ! D74 D(6,7,8,17) -0.1485 calculate D2E/DX2 analytically ! ! D75 D(12,7,8,9) -0.3812 calculate D2E/DX2 analytically ! ! D76 D(12,7,8,17) 178.2872 calculate D2E/DX2 analytically ! ! D77 D(6,7,12,11) 179.058 calculate D2E/DX2 analytically ! ! D78 D(6,7,12,13) -1.2924 calculate D2E/DX2 analytically ! ! D79 D(8,7,12,11) 0.6115 calculate D2E/DX2 analytically ! ! D80 D(8,7,12,13) -179.7389 calculate D2E/DX2 analytically ! ! D81 D(7,8,9,10) -0.1418 calculate D2E/DX2 analytically ! ! D82 D(7,8,9,16) 179.6883 calculate D2E/DX2 analytically ! ! D83 D(17,8,9,10) -178.8095 calculate D2E/DX2 analytically ! ! D84 D(17,8,9,16) 1.0206 calculate D2E/DX2 analytically ! ! D85 D(8,9,10,11) 0.4425 calculate D2E/DX2 analytically ! ! D86 D(8,9,10,15) -179.7254 calculate D2E/DX2 analytically ! ! D87 D(16,9,10,11) -179.3868 calculate D2E/DX2 analytically ! ! D88 D(16,9,10,15) 0.4453 calculate D2E/DX2 analytically ! ! D89 D(9,10,11,12) -0.2134 calculate D2E/DX2 analytically ! ! D90 D(9,10,11,14) 179.7536 calculate D2E/DX2 analytically ! ! D91 D(15,10,11,12) 179.9545 calculate D2E/DX2 analytically ! ! D92 D(15,10,11,14) -0.0784 calculate D2E/DX2 analytically ! ! D93 D(10,11,12,7) -0.3203 calculate D2E/DX2 analytically ! ! D94 D(10,11,12,13) -179.9668 calculate D2E/DX2 analytically ! ! D95 D(14,11,12,7) 179.7125 calculate D2E/DX2 analytically ! ! D96 D(14,11,12,13) 0.066 calculate D2E/DX2 analytically ! ! D97 D(5,18,19,20) -179.1198 calculate D2E/DX2 analytically ! ! D98 D(5,18,19,28) 0.7433 calculate D2E/DX2 analytically ! ! D99 D(23,18,19,20) 0.4073 calculate D2E/DX2 analytically ! ! D100 D(23,18,19,28) -179.7296 calculate D2E/DX2 analytically ! ! D101 D(5,18,23,22) 179.4343 calculate D2E/DX2 analytically ! ! D102 D(5,18,23,24) -0.3484 calculate D2E/DX2 analytically ! ! D103 D(19,18,23,22) -0.0981 calculate D2E/DX2 analytically ! ! D104 D(19,18,23,24) -179.8808 calculate D2E/DX2 analytically ! ! D105 D(18,19,20,21) -0.4595 calculate D2E/DX2 analytically ! ! D106 D(18,19,20,27) 179.6522 calculate D2E/DX2 analytically ! ! D107 D(28,19,20,21) 179.6778 calculate D2E/DX2 analytically ! ! D108 D(28,19,20,27) -0.2105 calculate D2E/DX2 analytically ! ! D109 D(19,20,21,22) 0.1938 calculate D2E/DX2 analytically ! ! D110 D(19,20,21,26) -179.8066 calculate D2E/DX2 analytically ! ! D111 D(27,20,21,22) -179.9185 calculate D2E/DX2 analytically ! ! D112 D(27,20,21,26) 0.0811 calculate D2E/DX2 analytically ! ! D113 D(20,21,22,23) 0.1145 calculate D2E/DX2 analytically ! ! D114 D(20,21,22,25) 179.9961 calculate D2E/DX2 analytically ! ! D115 D(26,21,22,23) -179.8851 calculate D2E/DX2 analytically ! ! D116 D(26,21,22,25) -0.0034 calculate D2E/DX2 analytically ! ! D117 D(21,22,23,18) -0.1613 calculate D2E/DX2 analytically ! ! D118 D(21,22,23,24) 179.6199 calculate D2E/DX2 analytically ! ! D119 D(25,22,23,18) 179.9565 calculate D2E/DX2 analytically ! ! D120 D(25,22,23,24) -0.2624 calculate D2E/DX2 analytically ! ! D121 D(4,31,32,33) 179.8218 calculate D2E/DX2 analytically ! ! D122 D(4,31,32,41) -0.2735 calculate D2E/DX2 analytically ! ! D123 D(36,31,32,33) 0.0563 calculate D2E/DX2 analytically ! ! D124 D(36,31,32,41) 179.9611 calculate D2E/DX2 analytically ! ! D125 D(4,31,36,35) -179.8142 calculate D2E/DX2 analytically ! ! D126 D(4,31,36,37) 0.1604 calculate D2E/DX2 analytically ! ! D127 D(32,31,36,35) -0.0432 calculate D2E/DX2 analytically ! ! D128 D(32,31,36,37) 179.9314 calculate D2E/DX2 analytically ! ! D129 D(31,32,33,34) -0.031 calculate D2E/DX2 analytically ! ! D130 D(31,32,33,40) 179.957 calculate D2E/DX2 analytically ! ! D131 D(41,32,33,34) -179.9356 calculate D2E/DX2 analytically ! ! D132 D(41,32,33,40) 0.0524 calculate D2E/DX2 analytically ! ! D133 D(32,33,34,35) -0.009 calculate D2E/DX2 analytically ! ! D134 D(32,33,34,39) 179.9922 calculate D2E/DX2 analytically ! ! D135 D(40,33,34,35) -179.9969 calculate D2E/DX2 analytically ! ! D136 D(40,33,34,39) 0.0043 calculate D2E/DX2 analytically ! ! D137 D(33,34,35,36) 0.0222 calculate D2E/DX2 analytically ! ! D138 D(33,34,35,38) -179.9772 calculate D2E/DX2 analytically ! ! D139 D(39,34,35,36) -179.979 calculate D2E/DX2 analytically ! ! D140 D(39,34,35,38) 0.0216 calculate D2E/DX2 analytically ! ! D141 D(34,35,36,31) 0.0043 calculate D2E/DX2 analytically ! ! D142 D(34,35,36,37) -179.9704 calculate D2E/DX2 analytically ! ! D143 D(38,35,36,31) -179.9963 calculate D2E/DX2 analytically ! ! D144 D(38,35,36,37) 0.029 calculate D2E/DX2 analytically ! ! D145 D(3,42,43,44) -179.8277 calculate D2E/DX2 analytically ! ! D146 D(3,42,43,52) -0.0872 calculate D2E/DX2 analytically ! ! D147 D(47,42,43,44) 0.2658 calculate D2E/DX2 analytically ! ! D148 D(47,42,43,52) -179.9937 calculate D2E/DX2 analytically ! ! D149 D(3,42,47,46) 179.4951 calculate D2E/DX2 analytically ! ! D150 D(3,42,47,48) -0.3356 calculate D2E/DX2 analytically ! ! D151 D(43,42,47,46) -0.6002 calculate D2E/DX2 analytically ! ! D152 D(43,42,47,48) 179.5691 calculate D2E/DX2 analytically ! ! D153 D(42,43,44,45) 0.1341 calculate D2E/DX2 analytically ! ! D154 D(42,43,44,51) -179.9606 calculate D2E/DX2 analytically ! ! D155 D(52,43,44,45) -179.6041 calculate D2E/DX2 analytically ! ! D156 D(52,43,44,51) 0.3013 calculate D2E/DX2 analytically ! ! D157 D(43,44,45,46) -0.2057 calculate D2E/DX2 analytically ! ! D158 D(43,44,45,50) 179.8678 calculate D2E/DX2 analytically ! ! D159 D(51,44,45,46) 179.8894 calculate D2E/DX2 analytically ! ! D160 D(51,44,45,50) -0.037 calculate D2E/DX2 analytically ! ! D161 D(44,45,46,47) -0.128 calculate D2E/DX2 analytically ! ! D162 D(44,45,46,49) -179.9463 calculate D2E/DX2 analytically ! ! D163 D(50,45,46,47) 179.7985 calculate D2E/DX2 analytically ! ! D164 D(50,45,46,49) -0.0198 calculate D2E/DX2 analytically ! ! D165 D(45,46,47,42) 0.5377 calculate D2E/DX2 analytically ! ! D166 D(45,46,47,48) -179.6321 calculate D2E/DX2 analytically ! ! D167 D(49,46,47,42) -179.643 calculate D2E/DX2 analytically ! ! D168 D(49,46,47,48) 0.1872 calculate D2E/DX2 analytically ! ! D169 D(2,53,54,55) -179.2107 calculate D2E/DX2 analytically ! ! D170 D(2,53,54,63) 1.2597 calculate D2E/DX2 analytically ! ! D171 D(58,53,54,55) 1.4611 calculate D2E/DX2 analytically ! ! D172 D(58,53,54,63) -178.0684 calculate D2E/DX2 analytically ! ! D173 D(2,53,58,57) 178.8509 calculate D2E/DX2 analytically ! ! D174 D(2,53,58,59) -2.2561 calculate D2E/DX2 analytically ! ! D175 D(54,53,58,57) -1.8201 calculate D2E/DX2 analytically ! ! D176 D(54,53,58,59) 177.0729 calculate D2E/DX2 analytically ! ! D177 D(53,54,55,56) -0.2189 calculate D2E/DX2 analytically ! ! D178 D(53,54,55,62) -179.8372 calculate D2E/DX2 analytically ! ! D179 D(63,54,55,56) 179.311 calculate D2E/DX2 analytically ! ! D180 D(63,54,55,62) -0.3074 calculate D2E/DX2 analytically ! ! D181 D(54,55,56,57) -0.711 calculate D2E/DX2 analytically ! ! D182 D(54,55,56,61) 179.9981 calculate D2E/DX2 analytically ! ! D183 D(62,55,56,57) 178.9047 calculate D2E/DX2 analytically ! ! D184 D(62,55,56,61) -0.3862 calculate D2E/DX2 analytically ! ! D185 D(55,56,57,58) 0.3563 calculate D2E/DX2 analytically ! ! D186 D(55,56,57,60) -179.0354 calculate D2E/DX2 analytically ! ! D187 D(61,56,57,58) 179.6472 calculate D2E/DX2 analytically ! ! D188 D(61,56,57,60) 0.2555 calculate D2E/DX2 analytically ! ! D189 D(56,57,58,53) 0.9372 calculate D2E/DX2 analytically ! ! D190 D(56,57,58,59) -177.9608 calculate D2E/DX2 analytically ! ! D191 D(60,57,58,53) -179.6669 calculate D2E/DX2 analytically ! ! D192 D(60,57,58,59) 1.4351 calculate D2E/DX2 analytically ! ! D193 D(1,64,65,66) -175.7474 calculate D2E/DX2 analytically ! ! D194 D(1,64,65,74) 3.9247 calculate D2E/DX2 analytically ! ! D195 D(69,64,65,66) -1.8586 calculate D2E/DX2 analytically ! ! D196 D(69,64,65,74) 177.8135 calculate D2E/DX2 analytically ! ! D197 D(1,64,69,68) 175.9516 calculate D2E/DX2 analytically ! ! D198 D(1,64,69,70) -3.8862 calculate D2E/DX2 analytically ! ! D199 D(65,64,69,68) 1.7143 calculate D2E/DX2 analytically ! ! D200 D(65,64,69,70) -178.1236 calculate D2E/DX2 analytically ! ! D201 D(64,65,66,67) 0.7555 calculate D2E/DX2 analytically ! ! D202 D(64,65,66,73) -179.6027 calculate D2E/DX2 analytically ! ! D203 D(74,65,66,67) -178.9224 calculate D2E/DX2 analytically ! ! D204 D(74,65,66,73) 0.7194 calculate D2E/DX2 analytically ! ! D205 D(65,66,67,68) 0.5555 calculate D2E/DX2 analytically ! ! D206 D(65,66,67,72) 179.979 calculate D2E/DX2 analytically ! ! D207 D(73,66,67,68) -179.0829 calculate D2E/DX2 analytically ! ! D208 D(73,66,67,72) 0.3407 calculate D2E/DX2 analytically ! ! D209 D(66,67,68,69) -0.7042 calculate D2E/DX2 analytically ! ! D210 D(66,67,68,71) 179.0082 calculate D2E/DX2 analytically ! ! D211 D(72,67,68,69) 179.872 calculate D2E/DX2 analytically ! ! D212 D(72,67,68,71) -0.4156 calculate D2E/DX2 analytically ! ! D213 D(67,68,69,64) -0.4521 calculate D2E/DX2 analytically ! ! D214 D(67,68,69,70) 179.3865 calculate D2E/DX2 analytically ! ! D215 D(71,68,69,64) 179.8334 calculate D2E/DX2 analytically ! ! D216 D(71,68,69,70) -0.328 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 Stoichiometry C43H30O Framework group C1[X(C43H30O)] Deg. of freedom 216 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 -1.245619 0.053544 0.761145 2 6 0 -0.803444 -1.210661 -0.024681 3 6 0 0.554497 -1.280362 0.014354 4 6 0 1.103487 -0.085784 0.853640 5 6 0 0.702450 1.218155 0.108703 6 6 0 -0.650687 1.294023 0.048327 7 6 0 -1.404266 2.382253 -0.623717 8 6 0 -2.263325 2.112811 -1.701997 9 6 0 -2.949208 3.143604 -2.344119 10 6 0 -2.792412 4.464024 -1.919380 11 6 0 -1.936743 4.746610 -0.852916 12 6 0 -1.247062 3.717096 -0.213585 13 1 0 -0.583061 3.940959 0.615646 14 1 0 -1.804093 5.771488 -0.516566 15 1 0 -3.330339 5.266403 -2.416978 16 1 0 -3.605040 2.913425 -3.179690 17 1 0 -2.377862 1.092231 -2.053164 18 6 0 1.665127 2.182224 -0.474870 19 6 0 2.562179 2.898493 0.335310 20 6 0 3.449823 3.815640 -0.225560 21 6 0 3.465130 4.027717 -1.605648 22 6 0 2.582676 3.318324 -2.421652 23 6 0 1.689551 2.405068 -1.861447 24 1 0 1.000127 1.859412 -2.498807 25 1 0 2.586347 3.475934 -3.497038 26 1 0 4.159906 4.740751 -2.041475 27 1 0 4.132200 4.364191 0.418309 28 1 0 2.560480 2.735840 1.408758 29 6 0 -0.100483 -0.055407 1.842905 30 8 0 -0.184857 -0.107079 3.036180 31 6 0 2.522300 -0.193026 1.371016 32 6 0 2.808158 -0.295852 2.741136 33 6 0 4.128947 -0.397093 3.186197 34 6 0 5.184916 -0.398267 2.275993 35 6 0 4.912046 -0.297303 0.910542 36 6 0 3.595901 -0.195983 0.464579 37 1 0 3.400391 -0.118722 -0.599906 38 1 0 5.724189 -0.297189 0.188382 39 1 0 6.211210 -0.477034 2.625413 40 1 0 4.327172 -0.475045 4.252197 41 1 0 1.997496 -0.295103 3.459134 42 6 0 1.425929 -2.260728 -0.674389 43 6 0 1.437867 -2.319711 -2.078216 44 6 0 2.247789 -3.237166 -2.746901 45 6 0 3.058665 -4.114530 -2.024767 46 6 0 3.056802 -4.064673 -0.629387 47 6 0 2.252791 -3.143236 0.040990 48 1 0 2.261747 -3.107027 1.126004 49 1 0 3.685300 -4.743003 -0.058481 50 1 0 3.688384 -4.831111 -2.545305 51 1 0 2.243235 -3.266593 -3.833374 52 1 0 0.802910 -1.642334 -2.641830 53 6 0 -1.737160 -2.150823 -0.681270 54 6 0 -1.468182 -3.532426 -0.727076 55 6 0 -2.341988 -4.413006 -1.360636 56 6 0 -3.510099 -3.939675 -1.961712 57 6 0 -3.801889 -2.576328 -1.908821 58 6 0 -2.931828 -1.695381 -1.268707 59 1 0 -3.192279 -0.644933 -1.209176 60 1 0 -4.714891 -2.194861 -2.358282 61 1 0 -4.190815 -4.627856 -2.455632 62 1 0 -2.110722 -5.474822 -1.378517 63 1 0 -0.571395 -3.918010 -0.255721 64 6 0 -2.620398 0.065971 1.398898 65 6 0 -3.412965 1.215346 1.518364 66 6 0 -4.634453 1.177675 2.195536 67 6 0 -5.083608 -0.003820 2.781306 68 6 0 -4.291978 -1.150274 2.694022 69 6 0 -3.076444 -1.111842 2.016146 70 1 0 -2.470450 -2.010892 1.967790 71 1 0 -4.617431 -2.077465 3.158299 72 1 0 -6.033992 -0.030731 3.307895 73 1 0 -5.230464 2.083943 2.266240 74 1 0 -3.086140 2.153453 1.090499 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0957687 0.0818085 0.0621602 Standard basis: 6-31G(d) (6D, 7F) There are 720 symmetry adapted cartesian basis functions of A symmetry. There are 720 symmetry adapted basis functions of A symmetry. 720 basis functions, 1352 primitive gaussians, 720 cartesian basis functions 148 alpha electrons 148 beta electrons nuclear repulsion energy 5100.5420170451 Hartrees. NAtoms= 74 NActive= 74 NUniq= 74 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T 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= 720 RedAO= T EigKep= 3.03D-04 NBF= 720 NBsUse= 720 1.00D-06 EigRej= -1.00D+00 NBFU= 720 Initial guess from the checkpoint file: "/scratch/webmo-5066/610412/Gau-6467.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) = -1731.81693691 A.U. after 1 cycles NFock= 1 Conv=0.57D-08 -V/T= 2.0098 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 720 NBasis= 720 NAE= 148 NBE= 148 NFC= 0 NFV= 0 NROrb= 720 NOA= 148 NOB= 148 NVA= 572 NVB= 572 **** Warning!!: The largest alpha MO coefficient is 0.10496520D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 38 centers at a time, making 2 passes. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=T 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=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111111 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 225 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 225 vectors produced by pass 0 Test12= 8.47D-14 1.00D-09 XBig12= 6.00D+02 7.58D+00. AX will form 72 AO Fock derivatives at one time. 225 vectors produced by pass 1 Test12= 8.47D-14 1.00D-09 XBig12= 1.01D+02 1.09D+00. 222 vectors produced by pass 2 Test12= 8.47D-14 1.00D-09 XBig12= 8.29D-01 7.79D-02. 222 vectors produced by pass 3 Test12= 8.47D-14 1.00D-09 XBig12= 4.55D-03 5.08D-03. 222 vectors produced by pass 4 Test12= 8.47D-14 1.00D-09 XBig12= 6.81D-06 1.80D-04. 188 vectors produced by pass 5 Test12= 8.47D-14 1.00D-09 XBig12= 6.67D-09 5.46D-06. 23 vectors produced by pass 6 Test12= 8.47D-14 1.00D-09 XBig12= 5.86D-12 1.65D-07. 3 vectors produced by pass 7 Test12= 8.47D-14 1.00D-09 XBig12= 6.33D-15 9.25D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 1330 with 225 vectors. Isotropic polarizability for W= 0.000000 437.80 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15577 -10.28569 -10.22313 -10.22059 -10.20621 Alpha occ. eigenvalues -- -10.20549 -10.20534 -10.20469 -10.20403 -10.20164 Alpha occ. eigenvalues -- -10.20132 -10.20012 -10.19427 -10.19349 -10.19278 Alpha occ. eigenvalues -- -10.19239 -10.19235 -10.19222 -10.19096 -10.19058 Alpha occ. eigenvalues -- -10.19024 -10.18987 -10.18967 -10.18962 -10.18919 Alpha occ. eigenvalues -- -10.18891 -10.18888 -10.18882 -10.18843 -10.18822 Alpha occ. eigenvalues -- -10.18821 -10.18817 -10.18759 -10.18716 -10.18426 Alpha occ. eigenvalues -- -10.18303 -10.18259 -10.18215 -10.18078 -10.17998 Alpha occ. eigenvalues -- -10.17980 -10.17896 -10.17893 -10.17812 -1.05956 Alpha occ. eigenvalues -- -0.90870 -0.86140 -0.85615 -0.85287 -0.85016 Alpha occ. eigenvalues -- -0.84634 -0.84096 -0.79753 -0.78336 -0.76322 Alpha occ. eigenvalues -- -0.75493 -0.74726 -0.74585 -0.74429 -0.74271 Alpha occ. eigenvalues -- -0.74200 -0.74055 -0.73567 -0.73340 -0.71281 Alpha occ. eigenvalues -- -0.69073 -0.66608 -0.62891 -0.61447 -0.61227 Alpha occ. eigenvalues -- -0.60673 -0.60352 -0.60174 -0.60059 -0.59662 Alpha occ. eigenvalues -- -0.59506 -0.59312 -0.58030 -0.57566 -0.54724 Alpha occ. eigenvalues -- -0.53562 -0.53250 -0.52278 -0.52036 -0.50402 Alpha occ. eigenvalues -- -0.49456 -0.49211 -0.48432 -0.47856 -0.47706 Alpha occ. eigenvalues -- -0.46063 -0.45708 -0.45411 -0.45286 -0.44966 Alpha occ. eigenvalues -- -0.44878 -0.44709 -0.44421 -0.44010 -0.43648 Alpha occ. eigenvalues -- -0.43084 -0.42925 -0.42320 -0.42020 -0.42001 Alpha occ. eigenvalues -- -0.41826 -0.41655 -0.41548 -0.41448 -0.40796 Alpha occ. eigenvalues -- -0.40195 -0.39939 -0.39540 -0.38373 -0.38060 Alpha occ. eigenvalues -- -0.37089 -0.36652 -0.36210 -0.35829 -0.35646 Alpha occ. eigenvalues -- -0.35385 -0.35209 -0.34907 -0.34735 -0.34627 Alpha occ. eigenvalues -- -0.34413 -0.34263 -0.33834 -0.33801 -0.33368 Alpha occ. eigenvalues -- -0.33261 -0.33027 -0.32216 -0.28936 -0.27070 Alpha occ. eigenvalues -- -0.26395 -0.25531 -0.25272 -0.25162 -0.24952 Alpha occ. eigenvalues -- -0.24759 -0.24425 -0.24068 -0.23695 -0.23448 Alpha occ. eigenvalues -- -0.22889 -0.22473 -0.20975 Alpha virt. eigenvalues -- -0.04009 -0.02809 -0.00984 -0.00747 -0.00512 Alpha virt. eigenvalues -- -0.00266 -0.00118 0.00136 0.00465 0.00726 Alpha virt. eigenvalues -- 0.01072 0.01473 0.01544 0.02787 0.05760 Alpha virt. eigenvalues -- 0.08040 0.09305 0.09963 0.10277 0.10462 Alpha virt. eigenvalues -- 0.10710 0.12883 0.13250 0.13668 0.14045 Alpha virt. eigenvalues -- 0.14635 0.14831 0.15037 0.15200 0.15390 Alpha virt. eigenvalues -- 0.15541 0.15678 0.15882 0.16261 0.16604 Alpha virt. eigenvalues -- 0.16691 0.16795 0.17055 0.17266 0.17766 Alpha virt. eigenvalues -- 0.18020 0.18208 0.18347 0.18499 0.18776 Alpha virt. eigenvalues -- 0.19191 0.19501 0.19932 0.20114 0.20279 Alpha virt. eigenvalues -- 0.20784 0.21792 0.22623 0.23595 0.23906 Alpha virt. eigenvalues -- 0.24922 0.25234 0.26186 0.26895 0.27653 Alpha virt. eigenvalues -- 0.28161 0.29422 0.29907 0.30138 0.30322 Alpha virt. eigenvalues -- 0.30551 0.30645 0.30924 0.31012 0.31255 Alpha virt. eigenvalues -- 0.31430 0.31454 0.31618 0.31985 0.32515 Alpha virt. eigenvalues -- 0.33270 0.33614 0.33737 0.34431 0.34798 Alpha virt. eigenvalues -- 0.35959 0.36487 0.36908 0.37328 0.38378 Alpha virt. eigenvalues -- 0.39193 0.40479 0.41229 0.43676 0.44774 Alpha virt. eigenvalues -- 0.46110 0.46277 0.47111 0.47785 0.48040 Alpha virt. eigenvalues -- 0.48898 0.49580 0.49629 0.50025 0.50625 Alpha virt. eigenvalues -- 0.51113 0.51614 0.52269 0.52543 0.52855 Alpha virt. eigenvalues -- 0.53133 0.53444 0.53818 0.54285 0.54704 Alpha virt. eigenvalues -- 0.54810 0.54993 0.55921 0.56104 0.56306 Alpha virt. eigenvalues -- 0.56612 0.56818 0.57188 0.57392 0.57545 Alpha virt. eigenvalues -- 0.58063 0.58355 0.58466 0.58789 0.58872 Alpha virt. eigenvalues -- 0.58903 0.59364 0.59484 0.59597 0.59770 Alpha virt. eigenvalues -- 0.59822 0.60273 0.60461 0.60537 0.60678 Alpha virt. eigenvalues -- 0.60841 0.60930 0.61078 0.61215 0.61263 Alpha virt. eigenvalues -- 0.61429 0.61593 0.61825 0.61895 0.62019 Alpha virt. eigenvalues -- 0.62145 0.62517 0.62891 0.62993 0.63275 Alpha virt. eigenvalues -- 0.63382 0.63567 0.63926 0.64195 0.64363 Alpha virt. eigenvalues -- 0.65034 0.65443 0.65648 0.66325 0.66750 Alpha virt. eigenvalues -- 0.67300 0.67613 0.67926 0.68168 0.69129 Alpha virt. eigenvalues -- 0.69947 0.70108 0.70236 0.70531 0.70908 Alpha virt. eigenvalues -- 0.72266 0.73258 0.73812 0.74371 0.75661 Alpha virt. eigenvalues -- 0.76336 0.76906 0.78063 0.78173 0.78955 Alpha virt. eigenvalues -- 0.80646 0.81214 0.81987 0.82424 0.83208 Alpha virt. eigenvalues -- 0.83394 0.83882 0.84014 0.84114 0.84253 Alpha virt. eigenvalues -- 0.84600 0.84644 0.84740 0.84897 0.85157 Alpha virt. eigenvalues -- 0.85381 0.85412 0.85534 0.85848 0.86341 Alpha virt. eigenvalues -- 0.86746 0.87205 0.87614 0.88460 0.89102 Alpha virt. eigenvalues -- 0.89573 0.89977 0.90082 0.90396 0.90532 Alpha virt. eigenvalues -- 0.90898 0.91197 0.91413 0.91860 0.92454 Alpha virt. eigenvalues -- 0.92719 0.93222 0.93626 0.94045 0.94359 Alpha virt. eigenvalues -- 0.94817 0.95501 0.95804 0.95901 0.96468 Alpha virt. eigenvalues -- 0.96786 0.96996 0.97145 0.98068 0.98690 Alpha virt. eigenvalues -- 0.99157 0.99671 1.00132 1.00861 1.01923 Alpha virt. eigenvalues -- 1.02227 1.02433 1.03068 1.04065 1.04478 Alpha virt. eigenvalues -- 1.04917 1.04994 1.06017 1.07467 1.08190 Alpha virt. eigenvalues -- 1.08591 1.08743 1.09968 1.11069 1.11211 Alpha virt. eigenvalues -- 1.13126 1.13158 1.13304 1.13973 1.14652 Alpha virt. eigenvalues -- 1.15027 1.15515 1.15649 1.16358 1.16978 Alpha virt. eigenvalues -- 1.17950 1.18118 1.18486 1.18907 1.19852 Alpha virt. eigenvalues -- 1.20814 1.21368 1.21757 1.22309 1.22642 Alpha virt. eigenvalues -- 1.23184 1.24142 1.25021 1.25942 1.26308 Alpha virt. eigenvalues -- 1.26565 1.27239 1.27817 1.28110 1.28843 Alpha virt. eigenvalues -- 1.29730 1.30221 1.31368 1.31481 1.32618 Alpha virt. eigenvalues -- 1.32877 1.33752 1.34682 1.37313 1.38721 Alpha virt. eigenvalues -- 1.41348 1.41499 1.42447 1.42649 1.43277 Alpha virt. eigenvalues -- 1.43730 1.44194 1.44758 1.44982 1.45485 Alpha virt. eigenvalues -- 1.45937 1.46094 1.46500 1.47104 1.47415 Alpha virt. eigenvalues -- 1.47916 1.48310 1.48550 1.48797 1.48818 Alpha virt. eigenvalues -- 1.49155 1.49301 1.49802 1.49900 1.49934 Alpha virt. eigenvalues -- 1.50237 1.50633 1.50698 1.51039 1.51439 Alpha virt. eigenvalues -- 1.51513 1.51739 1.51847 1.52186 1.52644 Alpha virt. eigenvalues -- 1.52737 1.53056 1.54293 1.55214 1.55814 Alpha virt. eigenvalues -- 1.59771 1.61524 1.64870 1.66123 1.67600 Alpha virt. eigenvalues -- 1.68954 1.69768 1.71006 1.73963 1.75682 Alpha virt. eigenvalues -- 1.76110 1.78449 1.78898 1.79420 1.79828 Alpha virt. eigenvalues -- 1.80715 1.80997 1.81879 1.82093 1.82458 Alpha virt. eigenvalues -- 1.82661 1.83317 1.83557 1.84533 1.84752 Alpha virt. eigenvalues -- 1.85347 1.86078 1.86895 1.87093 1.87850 Alpha virt. eigenvalues -- 1.88649 1.89111 1.89405 1.90621 1.90762 Alpha virt. eigenvalues -- 1.91250 1.91739 1.92188 1.92872 1.93103 Alpha virt. eigenvalues -- 1.93778 1.93898 1.94503 1.95585 1.95935 Alpha virt. eigenvalues -- 1.97182 1.98192 1.98250 1.98628 1.98865 Alpha virt. eigenvalues -- 1.99097 1.99707 2.00724 2.02410 2.03116 Alpha virt. eigenvalues -- 2.04330 2.04754 2.05123 2.05661 2.05732 Alpha virt. eigenvalues -- 2.06214 2.07062 2.07403 2.08338 2.08950 Alpha virt. eigenvalues -- 2.09593 2.10677 2.12061 2.13100 2.13705 Alpha virt. eigenvalues -- 2.14291 2.14564 2.14783 2.14977 2.15215 Alpha virt. eigenvalues -- 2.15456 2.15589 2.15764 2.16008 2.16396 Alpha virt. eigenvalues -- 2.16721 2.17043 2.17179 2.17385 2.17718 Alpha virt. eigenvalues -- 2.18437 2.18619 2.20266 2.21239 2.21471 Alpha virt. eigenvalues -- 2.22053 2.23251 2.24099 2.24320 2.26550 Alpha virt. eigenvalues -- 2.27669 2.28168 2.29794 2.29848 2.29948 Alpha virt. eigenvalues -- 2.30668 2.30853 2.31249 2.31585 2.31905 Alpha virt. eigenvalues -- 2.32172 2.32493 2.32580 2.33137 2.33992 Alpha virt. eigenvalues -- 2.34485 2.36394 2.37350 2.37778 2.40198 Alpha virt. eigenvalues -- 2.40791 2.42197 2.42475 2.43375 2.44806 Alpha virt. eigenvalues -- 2.45513 2.47272 2.50482 2.52052 2.52455 Alpha virt. eigenvalues -- 2.53511 2.55415 2.57516 2.58307 2.59018 Alpha virt. eigenvalues -- 2.59261 2.59673 2.60118 2.60860 2.61003 Alpha virt. eigenvalues -- 2.61530 2.62508 2.62916 2.63706 2.64057 Alpha virt. eigenvalues -- 2.65041 2.65553 2.65632 2.65828 2.66214 Alpha virt. eigenvalues -- 2.67165 2.68197 2.70228 2.70369 2.71521 Alpha virt. eigenvalues -- 2.71917 2.72198 2.73207 2.73464 2.74066 Alpha virt. eigenvalues -- 2.74408 2.74551 2.74892 2.75045 2.75445 Alpha virt. eigenvalues -- 2.76164 2.76439 2.77184 2.77562 2.77861 Alpha virt. eigenvalues -- 2.78271 2.78789 2.79479 2.80160 2.80293 Alpha virt. eigenvalues -- 2.81339 2.83152 2.85033 2.86121 2.88139 Alpha virt. eigenvalues -- 2.89139 2.90482 2.92817 2.96249 2.97812 Alpha virt. eigenvalues -- 3.00954 3.03273 3.04647 3.05649 3.08763 Alpha virt. eigenvalues -- 3.10216 3.10635 3.14501 3.17546 3.17872 Alpha virt. eigenvalues -- 3.24006 3.26477 3.40562 3.40722 3.41583 Alpha virt. eigenvalues -- 3.42819 3.43503 3.45440 4.08672 4.09334 Alpha virt. eigenvalues -- 4.09654 4.09707 4.09858 4.10208 4.10477 Alpha virt. eigenvalues -- 4.10691 4.12359 4.12865 4.14801 4.15473 Alpha virt. eigenvalues -- 4.15805 4.17253 4.19960 4.20993 4.23780 Alpha virt. eigenvalues -- 4.25136 4.25711 4.29711 4.31398 4.31526 Alpha virt. eigenvalues -- 4.33336 4.35787 4.36477 4.37134 4.38012 Alpha virt. eigenvalues -- 4.39530 4.40329 4.42764 4.43245 4.47957 Alpha virt. eigenvalues -- 4.49109 4.57168 4.58971 4.60772 4.71470 Alpha virt. eigenvalues -- 4.72690 4.73632 4.76019 4.79546 4.81499 Alpha virt. eigenvalues -- 4.89661 5.02893 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.223909 2 C 0.063789 3 C 0.005249 4 C -0.164319 5 C 0.023601 6 C 0.050827 7 C 0.048996 8 C -0.157149 9 C -0.135655 10 C -0.125682 11 C -0.132222 12 C -0.151789 13 H 0.142160 14 H 0.134325 15 H 0.131658 16 H 0.132397 17 H 0.137412 18 C 0.073064 19 C -0.154896 20 C -0.136033 21 C -0.125304 22 C -0.135669 23 C -0.153517 24 H 0.134743 25 H 0.130277 26 H 0.129065 27 H 0.132023 28 H 0.143973 29 C 0.447021 30 O -0.435969 31 C 0.073341 32 C -0.184835 33 C -0.143819 34 C -0.123650 35 C -0.140595 36 C -0.143481 37 H 0.142800 38 H 0.129352 39 H 0.126034 40 H 0.129118 41 H 0.173453 42 C 0.058694 43 C -0.149570 44 C -0.135288 45 C -0.125903 46 C -0.135744 47 C -0.154158 48 H 0.144626 49 H 0.133019 50 H 0.129895 51 H 0.131267 52 H 0.135385 53 C 0.090372 54 C -0.164037 55 C -0.138429 56 C -0.124652 57 C -0.138165 58 C -0.168455 59 H 0.145566 60 H 0.131088 61 H 0.129763 62 H 0.131785 63 H 0.147114 64 C 0.136848 65 C -0.182870 66 C -0.140899 67 C -0.124272 68 C -0.138810 69 C -0.154488 70 H 0.136180 71 H 0.128142 72 H 0.125420 73 H 0.126702 74 H 0.147686 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.223909 2 C 0.063789 3 C 0.005249 4 C -0.164319 5 C 0.023601 6 C 0.050827 7 C 0.048996 8 C -0.019737 9 C -0.003258 10 C 0.005976 11 C 0.002104 12 C -0.009629 18 C 0.073064 19 C -0.010923 20 C -0.004009 21 C 0.003760 22 C -0.005392 23 C -0.018773 29 C 0.447021 30 O -0.435969 31 C 0.073341 32 C -0.011381 33 C -0.014701 34 C 0.002385 35 C -0.011243 36 C -0.000681 42 C 0.058694 43 C -0.014185 44 C -0.004020 45 C 0.003992 46 C -0.002725 47 C -0.009532 53 C 0.090372 54 C -0.016923 55 C -0.006645 56 C 0.005111 57 C -0.007076 58 C -0.022890 64 C 0.136848 65 C -0.035184 66 C -0.014197 67 C 0.001147 68 C -0.010668 69 C -0.018308 APT charges: 1 1 C -0.063031 2 C 0.016117 3 C -0.037090 4 C -0.070992 5 C -0.028565 6 C -0.010443 7 C 0.078526 8 C -0.066432 9 C -0.004111 10 C -0.025924 11 C 0.014528 12 C -0.093064 13 H 0.041910 14 H 0.006355 15 H 0.007913 16 H 0.008168 17 H 0.036823 18 C 0.092445 19 C -0.059250 20 C 0.002903 21 C -0.023697 22 C 0.007516 23 C -0.091027 24 H 0.034154 25 H 0.004976 26 H 0.006655 27 H 0.004478 28 H 0.042529 29 C 0.785731 30 O -0.653322 31 C 0.029803 32 C -0.089255 33 C 0.008910 34 C -0.007346 35 C -0.012528 36 C -0.062580 37 H 0.038038 38 H 0.005939 39 H 0.002608 40 H 0.000036 41 H 0.099251 42 C 0.093967 43 C -0.094052 44 C 0.012430 45 C -0.024293 46 C 0.002126 47 C -0.062950 48 H 0.043871 49 H 0.005087 50 H 0.007293 51 H 0.005956 52 H 0.032515 53 C 0.046147 54 C -0.067804 55 C -0.002958 56 C -0.035565 57 C -0.013148 58 C -0.044245 59 H 0.041151 60 H 0.007783 61 H 0.005645 62 H 0.005057 63 H 0.043520 64 C 0.072584 65 C -0.056529 66 C -0.004916 67 C -0.024309 68 C -0.000905 69 C -0.057558 70 H 0.031920 71 H 0.003455 72 H 0.000480 73 H 0.001473 74 H 0.049111 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063031 2 C 0.016117 3 C -0.037090 4 C -0.070992 5 C -0.028565 6 C -0.010443 7 C 0.078526 8 C -0.029609 9 C 0.004056 10 C -0.018011 11 C 0.020883 12 C -0.051154 18 C 0.092445 19 C -0.016721 20 C 0.007381 21 C -0.017042 22 C 0.012492 23 C -0.056872 29 C 0.785731 30 O -0.653322 31 C 0.029803 32 C 0.009996 33 C 0.008946 34 C -0.004738 35 C -0.006589 36 C -0.024542 42 C 0.093967 43 C -0.061537 44 C 0.018387 45 C -0.017000 46 C 0.007213 47 C -0.019079 53 C 0.046147 54 C -0.024284 55 C 0.002099 56 C -0.029920 57 C -0.005365 58 C -0.003094 64 C 0.072584 65 C -0.007418 66 C -0.003443 67 C -0.023829 68 C 0.002550 69 C -0.025638 Electronic spatial extent (au): = 19516.7437 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4911 Y= 0.1745 Z= -2.8380 Tot= 2.8855 Quadrupole moment (field-independent basis, Debye-Ang): XX= -232.3806 YY= -230.4931 ZZ= -246.4333 XY= -1.9429 XZ= 4.6533 YZ= -0.7851 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0550 YY= 5.9426 ZZ= -9.9976 XY= -1.9429 XZ= 4.6533 YZ= -0.7851 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.3636 YYY= 7.0566 ZZZ= -37.8632 XYY= 0.5346 XXY= 1.7193 XXZ= 4.7415 XZZ= 10.2813 YZZ= -3.4427 YYZ= -16.8882 XYZ= 4.7788 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11813.9009 YYYY= -9374.0163 ZZZZ= -4654.2642 XXXY= 7.0226 XXXZ= 41.0214 YYYX= -55.0001 YYYZ= 30.5339 ZZZX= 54.5197 ZZZY= -45.7449 XXYY= -3409.7506 XXZZ= -2575.9241 YYZZ= -2339.2548 XXYZ= -11.3271 YYXZ= 4.2287 ZZXY= -6.0932 N-N= 5.100542017045D+03 E-N=-1.421443518793D+04 KE= 1.715073234148D+03 Exact polarizability: 504.341 -7.982 436.135 22.396 -2.579 372.921 Approx polarizability: 754.760 -21.512 672.283 58.215 -8.927 675.944 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 --- -2.4560 -0.0012 -0.0006 0.0009 1.6073 3.0671 Low frequencies --- 23.9719 26.8962 31.7555 Diagonal vibrational polarizability: 18.0637604 13.9625162 16.5889286 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 -- 23.9706 26.8951 31.7537 Red. masses -- 5.3698 4.9329 4.7543 Frc consts -- 0.0018 0.0021 0.0028 IR Inten -- 0.0019 0.0749 0.0298 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.00 -0.01 -0.01 0.02 0.00 -0.01 -0.02 2 6 0.00 -0.00 -0.01 -0.01 -0.01 0.02 -0.00 -0.01 -0.02 3 6 0.00 -0.01 0.00 -0.01 -0.00 0.02 -0.00 -0.01 -0.02 4 6 -0.00 -0.00 -0.00 -0.02 -0.01 0.03 0.00 -0.01 -0.02 5 6 -0.01 -0.00 -0.01 -0.01 -0.01 0.02 -0.00 -0.00 -0.02 6 6 -0.01 0.00 0.01 -0.01 -0.01 0.02 -0.00 -0.01 -0.03 7 6 -0.01 0.02 0.05 -0.01 -0.02 0.00 -0.02 -0.03 -0.03 8 6 -0.04 0.07 0.06 -0.07 -0.04 0.05 -0.06 -0.05 0.01 9 6 -0.05 0.10 0.11 -0.07 -0.05 0.04 -0.08 -0.07 0.00 10 6 -0.02 0.08 0.15 -0.02 -0.03 -0.02 -0.06 -0.06 -0.05 11 6 0.01 0.04 0.14 0.04 -0.01 -0.07 -0.02 -0.03 -0.09 12 6 0.02 0.01 0.09 0.04 -0.01 -0.05 0.00 -0.01 -0.08 13 1 0.04 -0.03 0.08 0.08 0.01 -0.09 0.04 0.01 -0.12 14 1 0.03 0.03 0.17 0.08 -0.00 -0.11 0.00 -0.02 -0.13 15 1 -0.03 0.10 0.20 -0.02 -0.04 -0.02 -0.07 -0.07 -0.05 16 1 -0.07 0.13 0.12 -0.11 -0.06 0.08 -0.12 -0.10 0.04 17 1 -0.06 0.08 0.03 -0.11 -0.05 0.10 -0.08 -0.06 0.04 18 6 -0.01 -0.02 -0.05 -0.01 -0.04 -0.01 -0.01 0.02 0.01 19 6 0.03 -0.03 -0.09 0.01 -0.02 -0.05 -0.03 0.01 0.05 20 6 0.03 -0.05 -0.14 0.03 -0.06 -0.09 -0.04 0.05 0.09 21 6 -0.02 -0.08 -0.14 0.03 -0.12 -0.10 -0.04 0.10 0.10 22 6 -0.06 -0.07 -0.10 0.01 -0.14 -0.07 -0.02 0.12 0.07 23 6 -0.06 -0.05 -0.05 -0.01 -0.10 -0.02 -0.00 0.08 0.02 24 1 -0.09 -0.05 -0.02 -0.02 -0.11 0.00 0.01 0.09 -0.00 25 1 -0.10 -0.09 -0.10 0.01 -0.19 -0.07 -0.01 0.16 0.07 26 1 -0.02 -0.10 -0.18 0.04 -0.16 -0.14 -0.05 0.14 0.14 27 1 0.06 -0.05 -0.17 0.04 -0.05 -0.12 -0.06 0.03 0.12 28 1 0.07 -0.01 -0.09 0.01 0.02 -0.04 -0.03 -0.04 0.04 29 6 -0.00 -0.01 -0.00 -0.02 -0.00 0.02 0.00 -0.00 -0.02 30 8 -0.00 -0.01 -0.00 -0.03 0.00 0.02 0.01 0.00 -0.02 31 6 -0.00 0.02 -0.00 -0.02 -0.01 0.05 0.00 -0.01 -0.03 32 6 0.00 0.10 0.00 -0.04 -0.02 0.06 0.01 -0.02 -0.04 33 6 0.01 0.13 0.01 -0.05 -0.02 0.08 0.02 -0.03 -0.05 34 6 0.00 0.09 0.00 -0.04 -0.01 0.09 0.01 -0.03 -0.06 35 6 -0.00 0.01 -0.00 -0.01 -0.00 0.09 -0.00 -0.01 -0.06 36 6 -0.00 -0.02 -0.00 -0.01 -0.00 0.07 -0.01 -0.00 -0.04 37 1 -0.01 -0.08 -0.01 0.01 0.01 0.07 -0.01 0.01 -0.04 38 1 -0.00 -0.02 -0.00 -0.00 0.00 0.10 -0.01 -0.01 -0.06 39 1 0.00 0.12 0.01 -0.04 -0.02 0.11 0.01 -0.04 -0.07 40 1 0.01 0.19 0.01 -0.07 -0.03 0.08 0.03 -0.05 -0.05 41 1 0.01 0.13 0.00 -0.05 -0.02 0.04 0.02 -0.03 -0.03 42 6 0.01 -0.03 0.04 0.01 0.04 -0.01 0.00 -0.03 0.02 43 6 0.07 -0.05 0.04 0.01 0.11 -0.02 0.06 -0.04 0.02 44 6 0.08 -0.08 0.09 0.04 0.16 -0.06 0.07 -0.06 0.06 45 6 0.03 -0.08 0.14 0.06 0.15 -0.10 0.02 -0.07 0.10 46 6 -0.03 -0.06 0.14 0.05 0.08 -0.09 -0.04 -0.06 0.10 47 6 -0.04 -0.04 0.09 0.03 0.03 -0.05 -0.04 -0.04 0.06 48 1 -0.09 -0.02 0.09 0.02 -0.03 -0.05 -0.09 -0.03 0.06 49 1 -0.07 -0.07 0.17 0.07 0.07 -0.13 -0.07 -0.07 0.13 50 1 0.03 -0.11 0.17 0.09 0.19 -0.13 0.02 -0.09 0.13 51 1 0.12 -0.09 0.09 0.05 0.22 -0.06 0.11 -0.07 0.06 52 1 0.11 -0.04 0.01 -0.00 0.12 0.01 0.10 -0.03 -0.01 53 6 0.01 0.02 -0.04 0.00 -0.01 0.00 0.00 -0.01 -0.03 54 6 0.00 0.02 -0.07 0.04 -0.00 -0.04 0.02 -0.00 -0.08 55 6 0.01 0.04 -0.12 0.06 -0.00 -0.07 0.03 0.01 -0.10 56 6 0.02 0.06 -0.13 0.04 -0.02 -0.05 0.01 0.01 -0.08 57 6 0.03 0.06 -0.10 0.01 -0.03 0.00 -0.00 0.00 -0.03 58 6 0.02 0.04 -0.06 -0.01 -0.02 0.03 -0.01 -0.01 -0.00 59 1 0.03 0.04 -0.03 -0.04 -0.03 0.06 -0.03 -0.01 0.04 60 1 0.04 0.08 -0.11 -0.01 -0.03 0.02 -0.01 0.00 -0.01 61 1 0.03 0.08 -0.17 0.06 -0.02 -0.06 0.02 0.02 -0.10 62 1 0.00 0.04 -0.14 0.09 0.00 -0.10 0.04 0.01 -0.14 63 1 -0.01 -0.00 -0.07 0.05 0.00 -0.06 0.03 -0.01 -0.10 64 6 -0.00 -0.02 -0.00 -0.01 0.01 0.02 0.01 0.01 0.00 65 6 0.01 -0.02 0.04 0.06 0.06 0.11 0.11 0.07 0.13 66 6 0.01 -0.03 0.04 0.07 0.09 0.13 0.13 0.11 0.17 67 6 -0.00 -0.05 -0.01 0.00 0.08 0.06 0.06 0.10 0.09 68 6 -0.01 -0.05 -0.04 -0.07 0.04 -0.03 -0.04 0.05 -0.03 69 6 -0.01 -0.04 -0.04 -0.08 0.00 -0.05 -0.06 0.00 -0.07 70 1 -0.02 -0.04 -0.07 -0.14 -0.04 -0.11 -0.13 -0.04 -0.16 71 1 -0.02 -0.07 -0.08 -0.13 0.03 -0.09 -0.10 0.04 -0.09 72 1 -0.00 -0.06 -0.01 0.01 0.11 0.07 0.08 0.14 0.12 73 1 0.01 -0.03 0.07 0.13 0.13 0.20 0.21 0.16 0.27 74 1 0.01 -0.01 0.07 0.12 0.06 0.17 0.17 0.08 0.19 4 5 6 A A A Frequencies -- 35.0255 39.8667 47.6897 Red. masses -- 4.6338 5.0035 3.8196 Frc consts -- 0.0033 0.0047 0.0051 IR Inten -- 0.0197 0.0046 0.1656 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.04 -0.00 -0.02 0.01 0.00 0.01 -0.01 2 6 0.01 -0.00 -0.03 -0.01 -0.02 -0.01 0.00 0.01 -0.01 3 6 0.01 0.00 -0.02 -0.01 -0.02 -0.01 0.00 0.01 -0.01 4 6 -0.00 -0.00 -0.02 -0.00 -0.03 0.00 0.00 0.00 -0.00 5 6 0.00 0.00 -0.02 -0.00 -0.02 0.02 0.01 0.01 -0.00 6 6 0.00 0.00 -0.03 -0.00 -0.02 0.02 0.01 0.01 -0.01 7 6 0.01 0.03 0.01 0.00 -0.02 0.00 0.00 -0.00 -0.01 8 6 -0.07 0.06 0.07 0.02 -0.03 -0.01 -0.02 -0.02 0.01 9 6 -0.08 0.09 0.12 0.04 -0.04 -0.04 -0.04 -0.03 0.02 10 6 -0.01 0.08 0.11 0.05 -0.03 -0.05 -0.04 -0.02 0.00 11 6 0.07 0.05 0.06 0.03 -0.02 -0.04 -0.02 -0.01 -0.02 12 6 0.08 0.02 0.01 0.01 -0.02 -0.01 -0.00 0.00 -0.02 13 1 0.14 -0.00 -0.03 -0.00 -0.01 -0.01 0.01 0.02 -0.04 14 1 0.13 0.04 0.05 0.03 -0.02 -0.06 -0.03 -0.00 -0.03 15 1 -0.02 0.10 0.15 0.06 -0.03 -0.08 -0.06 -0.03 0.01 16 1 -0.14 0.11 0.16 0.06 -0.04 -0.04 -0.06 -0.04 0.03 17 1 -0.13 0.07 0.07 0.02 -0.04 0.00 -0.02 -0.02 0.02 18 6 0.01 0.01 -0.00 0.01 -0.02 0.04 0.02 0.00 0.00 19 6 0.00 -0.00 0.01 -0.02 -0.02 0.07 0.14 -0.13 -0.01 20 6 0.01 0.01 0.03 0.01 -0.03 0.09 0.15 -0.14 -0.01 21 6 0.01 0.02 0.03 0.06 -0.05 0.09 0.02 0.01 0.01 22 6 0.02 0.03 0.02 0.09 -0.05 0.06 -0.10 0.15 0.03 23 6 0.02 0.02 0.00 0.06 -0.04 0.04 -0.10 0.15 0.02 24 1 0.02 0.03 -0.01 0.09 -0.05 0.02 -0.20 0.26 0.03 25 1 0.02 0.05 0.02 0.14 -0.07 0.06 -0.20 0.26 0.05 26 1 0.01 0.03 0.04 0.09 -0.06 0.11 0.03 0.01 0.02 27 1 0.00 -0.00 0.04 -0.01 -0.02 0.11 0.25 -0.25 -0.02 28 1 -0.00 -0.01 0.01 -0.06 -0.00 0.07 0.24 -0.24 -0.03 29 6 -0.01 -0.00 -0.03 -0.00 -0.05 0.01 0.00 0.00 -0.01 30 8 -0.02 -0.00 -0.03 -0.00 -0.08 0.00 -0.00 -0.00 -0.01 31 6 -0.00 0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 32 6 -0.01 0.01 -0.01 0.02 0.19 0.01 -0.00 0.09 0.01 33 6 -0.01 0.02 -0.00 0.03 0.32 0.01 -0.01 0.10 0.02 34 6 -0.01 0.03 0.00 0.02 0.26 0.00 -0.01 -0.01 0.02 35 6 -0.00 0.02 0.00 0.00 0.07 -0.01 -0.00 -0.11 0.01 36 6 0.00 0.01 -0.01 -0.01 -0.05 -0.01 0.00 -0.11 0.01 37 1 0.01 0.00 -0.01 -0.02 -0.18 -0.01 0.00 -0.18 -0.00 38 1 0.00 0.02 0.01 -0.00 0.02 -0.01 -0.00 -0.18 0.01 39 1 -0.01 0.03 0.01 0.03 0.35 0.01 -0.01 -0.01 0.03 40 1 -0.02 0.03 -0.00 0.04 0.46 0.02 -0.01 0.18 0.03 41 1 -0.02 0.01 -0.02 0.02 0.24 0.02 -0.00 0.16 0.01 42 6 -0.00 -0.01 -0.02 -0.02 -0.02 -0.03 0.00 0.01 -0.01 43 6 -0.06 -0.06 -0.02 -0.07 -0.02 -0.03 0.07 0.08 -0.01 44 6 -0.08 -0.08 -0.02 -0.10 -0.03 -0.05 0.08 0.09 -0.02 45 6 -0.04 -0.04 -0.03 -0.08 -0.04 -0.08 0.01 0.03 -0.02 46 6 0.02 0.01 -0.03 -0.03 -0.03 -0.08 -0.06 -0.04 -0.02 47 6 0.04 0.03 -0.03 -0.00 -0.02 -0.05 -0.06 -0.05 -0.01 48 1 0.09 0.07 -0.03 0.03 -0.02 -0.05 -0.11 -0.10 -0.01 49 1 0.05 0.04 -0.03 -0.02 -0.03 -0.10 -0.11 -0.09 -0.02 50 1 -0.06 -0.05 -0.03 -0.10 -0.04 -0.09 0.02 0.03 -0.02 51 1 -0.13 -0.12 -0.02 -0.13 -0.04 -0.05 0.13 0.14 -0.02 52 1 -0.10 -0.09 -0.02 -0.08 -0.02 -0.01 0.12 0.12 -0.01 53 6 0.02 -0.04 0.00 -0.01 -0.00 -0.01 0.00 -0.00 0.01 54 6 0.02 -0.05 0.13 -0.02 -0.01 -0.03 0.02 -0.00 0.01 55 6 0.03 -0.10 0.18 -0.03 0.01 -0.04 0.01 -0.02 0.03 56 6 0.05 -0.14 0.10 -0.03 0.02 -0.03 -0.01 -0.03 0.06 57 6 0.06 -0.13 -0.03 -0.03 0.02 -0.01 -0.02 -0.03 0.05 58 6 0.05 -0.08 -0.08 -0.02 0.01 0.00 -0.01 -0.02 0.03 59 1 0.05 -0.07 -0.17 -0.01 0.01 0.02 -0.02 -0.02 0.02 60 1 0.08 -0.16 -0.09 -0.03 0.03 0.01 -0.03 -0.05 0.07 61 1 0.06 -0.17 0.14 -0.04 0.03 -0.03 -0.01 -0.04 0.08 62 1 0.02 -0.10 0.28 -0.04 0.01 -0.06 0.02 -0.01 0.03 63 1 -0.00 -0.01 0.19 -0.02 -0.02 -0.05 0.03 0.01 -0.01 64 6 -0.01 0.01 -0.05 0.00 -0.02 0.01 0.00 0.01 -0.01 65 6 0.05 0.04 0.02 0.02 -0.01 0.04 -0.01 0.00 -0.04 66 6 0.04 0.06 0.00 0.03 0.00 0.05 -0.02 0.00 -0.05 67 6 -0.03 0.05 -0.08 0.01 0.00 0.04 -0.01 0.00 -0.04 68 6 -0.09 0.01 -0.15 -0.01 -0.01 0.01 0.00 0.01 -0.01 69 6 -0.08 -0.01 -0.13 -0.02 -0.02 -0.00 0.01 0.02 0.00 70 1 -0.12 -0.03 -0.17 -0.03 -0.03 -0.03 0.02 0.02 0.02 71 1 -0.14 -0.00 -0.21 -0.02 -0.02 -0.01 0.01 0.02 0.00 72 1 -0.04 0.06 -0.10 0.02 0.01 0.05 -0.02 0.00 -0.05 73 1 0.09 0.09 0.06 0.05 0.01 0.08 -0.03 -0.00 -0.07 74 1 0.10 0.06 0.09 0.04 -0.01 0.05 -0.02 0.00 -0.05 7 8 9 A A A Frequencies -- 49.4845 53.5805 58.6782 Red. masses -- 4.5543 5.2015 4.4397 Frc consts -- 0.0066 0.0088 0.0090 IR Inten -- 0.1051 0.0349 0.1574 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.03 -0.02 -0.03 0.01 -0.01 0.01 -0.04 2 6 -0.02 0.01 -0.03 -0.02 -0.03 -0.01 0.00 0.00 -0.03 3 6 -0.02 0.01 -0.03 -0.02 -0.03 -0.01 0.00 0.01 -0.02 4 6 -0.02 0.01 -0.04 -0.02 -0.04 -0.00 -0.01 0.01 -0.02 5 6 -0.02 0.01 -0.03 -0.02 -0.04 0.01 -0.00 0.01 -0.03 6 6 -0.02 0.01 -0.03 -0.02 -0.03 0.02 -0.01 0.01 -0.04 7 6 -0.02 0.02 -0.01 0.02 -0.00 0.02 -0.00 0.02 -0.03 8 6 -0.10 0.02 0.06 0.01 0.05 0.02 -0.11 0.03 0.05 9 6 -0.12 0.03 0.09 0.13 0.09 -0.03 -0.09 0.04 0.06 10 6 -0.06 0.03 0.05 0.25 0.09 -0.07 0.04 0.05 -0.02 11 6 0.03 0.03 -0.02 0.25 0.04 -0.05 0.14 0.04 -0.10 12 6 0.05 0.02 -0.05 0.13 -0.00 -0.01 0.11 0.03 -0.10 13 1 0.11 0.02 -0.10 0.13 -0.04 0.00 0.19 0.02 -0.16 14 1 0.08 0.03 -0.04 0.34 0.04 -0.08 0.23 0.05 -0.15 15 1 -0.07 0.04 0.08 0.35 0.13 -0.12 0.05 0.07 -0.01 16 1 -0.19 0.03 0.14 0.13 0.13 -0.04 -0.17 0.05 0.13 17 1 -0.16 0.02 0.09 -0.07 0.05 0.04 -0.20 0.02 0.11 18 6 0.01 0.00 0.00 -0.03 -0.02 0.00 0.00 0.01 -0.02 19 6 -0.05 0.02 0.05 -0.05 0.01 -0.01 0.00 -0.00 -0.01 20 6 0.01 -0.02 0.08 -0.11 0.06 -0.02 0.00 0.01 0.00 21 6 0.14 -0.08 0.07 -0.16 0.09 -0.02 -0.01 0.04 0.01 22 6 0.19 -0.10 0.03 -0.14 0.05 -0.01 -0.01 0.05 -0.00 23 6 0.12 -0.06 -0.00 -0.08 -0.01 0.00 -0.00 0.04 -0.02 24 1 0.16 -0.07 -0.04 -0.07 -0.03 0.01 -0.01 0.05 -0.02 25 1 0.28 -0.15 0.02 -0.18 0.06 -0.00 -0.02 0.07 0.00 26 1 0.19 -0.12 0.10 -0.21 0.13 -0.02 -0.01 0.05 0.02 27 1 -0.03 -0.00 0.11 -0.12 0.09 -0.03 0.00 -0.00 0.01 28 1 -0.14 0.06 0.05 -0.01 -0.01 -0.01 0.01 -0.02 -0.01 29 6 -0.01 0.00 -0.03 -0.01 -0.06 0.00 -0.01 0.03 -0.03 30 8 -0.01 -0.00 -0.03 -0.01 -0.10 0.00 -0.03 0.06 -0.03 31 6 -0.01 0.01 -0.05 -0.01 -0.03 -0.01 -0.02 0.01 0.02 32 6 -0.00 0.01 -0.05 -0.00 -0.00 -0.01 -0.07 0.00 0.03 33 6 0.00 0.01 -0.06 0.00 0.03 -0.02 -0.08 -0.01 0.07 34 6 -0.00 0.01 -0.08 -0.00 0.05 -0.02 -0.05 -0.01 0.11 35 6 -0.02 0.01 -0.07 -0.01 0.02 -0.02 -0.01 0.00 0.10 36 6 -0.02 0.01 -0.06 -0.02 -0.01 -0.02 0.01 0.01 0.05 37 1 -0.03 0.01 -0.06 -0.03 -0.03 -0.02 0.05 0.02 0.05 38 1 -0.03 0.01 -0.08 -0.02 0.03 -0.03 0.02 -0.00 0.13 39 1 -0.00 0.01 -0.09 0.00 0.08 -0.03 -0.06 -0.02 0.14 40 1 0.02 0.01 -0.07 0.01 0.05 -0.02 -0.12 -0.02 0.08 41 1 0.01 0.01 -0.04 0.00 -0.01 -0.00 -0.09 0.00 0.00 42 6 0.00 0.01 -0.01 -0.00 -0.02 -0.00 0.00 0.00 -0.02 43 6 0.10 0.05 -0.01 0.06 0.02 -0.00 -0.04 -0.04 -0.02 44 6 0.16 0.07 0.02 0.12 0.06 0.01 -0.09 -0.08 -0.01 45 6 0.11 0.05 0.06 0.11 0.06 0.02 -0.08 -0.07 -0.01 46 6 0.00 0.01 0.06 0.03 0.01 0.02 -0.03 -0.02 -0.02 47 6 -0.05 -0.01 0.03 -0.02 -0.03 0.01 0.01 0.01 -0.02 48 1 -0.13 -0.04 0.03 -0.07 -0.06 0.01 0.04 0.04 -0.02 49 1 -0.03 -0.00 0.09 0.02 0.00 0.03 -0.03 -0.02 -0.02 50 1 0.15 0.08 0.08 0.15 0.09 0.02 -0.12 -0.10 -0.01 51 1 0.24 0.10 0.02 0.18 0.10 0.00 -0.13 -0.11 -0.01 52 1 0.14 0.06 -0.04 0.08 0.03 -0.01 -0.05 -0.04 -0.01 53 6 -0.03 -0.00 -0.01 -0.03 -0.03 0.00 0.01 -0.01 -0.02 54 6 -0.00 0.00 -0.04 -0.03 -0.03 -0.01 0.05 -0.00 -0.06 55 6 -0.02 -0.01 0.01 -0.05 -0.03 0.02 0.07 -0.01 -0.08 56 6 -0.07 -0.03 0.08 -0.07 -0.03 0.06 0.05 -0.03 -0.06 57 6 -0.09 -0.04 0.10 -0.06 -0.03 0.06 0.01 -0.04 -0.01 58 6 -0.07 -0.02 0.05 -0.04 -0.03 0.03 -0.01 -0.03 0.01 59 1 -0.08 -0.03 0.07 -0.03 -0.02 0.03 -0.05 -0.04 0.04 60 1 -0.12 -0.05 0.15 -0.08 -0.03 0.09 -0.01 -0.05 0.02 61 1 -0.08 -0.04 0.12 -0.09 -0.03 0.09 0.07 -0.03 -0.07 62 1 -0.00 -0.01 -0.01 -0.05 -0.03 0.02 0.10 -0.00 -0.12 63 1 0.03 0.01 -0.09 -0.01 -0.03 -0.03 0.06 0.01 -0.08 64 6 -0.01 0.00 -0.02 -0.01 -0.03 0.01 0.01 -0.01 -0.01 65 6 -0.05 -0.02 -0.06 0.00 -0.02 0.01 -0.05 -0.04 -0.05 66 6 -0.05 -0.04 -0.05 0.00 -0.00 0.01 -0.01 -0.06 0.02 67 6 -0.01 -0.03 -0.01 -0.02 -0.00 0.01 0.09 -0.05 0.13 68 6 0.03 -0.01 0.02 -0.03 -0.01 -0.00 0.14 -0.01 0.16 69 6 0.02 0.01 0.02 -0.03 -0.03 0.00 0.10 0.00 0.08 70 1 0.05 0.03 0.05 -0.04 -0.03 -0.01 0.14 0.03 0.11 71 1 0.06 -0.00 0.06 -0.05 -0.01 -0.01 0.21 0.00 0.24 72 1 -0.01 -0.04 -0.01 -0.02 0.01 0.01 0.12 -0.06 0.19 73 1 -0.07 -0.05 -0.08 0.01 0.00 0.02 -0.05 -0.09 -0.01 74 1 -0.08 -0.02 -0.09 0.02 -0.02 0.02 -0.12 -0.05 -0.13 10 11 12 A A A Frequencies -- 60.8466 63.5012 65.8106 Red. masses -- 4.8235 4.4456 4.4023 Frc consts -- 0.0105 0.0106 0.0112 IR Inten -- 0.2734 0.0609 0.0865 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.07 -0.03 -0.00 -0.03 0.03 -0.01 -0.03 2 6 0.00 -0.02 -0.07 -0.03 -0.01 -0.01 0.03 -0.01 -0.02 3 6 0.00 -0.03 -0.05 -0.03 -0.01 -0.00 0.03 -0.02 -0.01 4 6 -0.00 -0.03 -0.04 -0.03 -0.00 -0.02 0.03 -0.02 -0.01 5 6 0.01 -0.03 -0.05 -0.03 -0.01 -0.03 0.04 -0.02 -0.03 6 6 0.01 -0.02 -0.06 -0.03 -0.01 -0.04 0.04 -0.02 -0.03 7 6 0.01 -0.01 -0.04 -0.02 0.01 -0.02 0.04 -0.01 -0.02 8 6 0.04 0.01 -0.07 0.06 0.06 -0.09 0.03 -0.01 -0.02 9 6 0.00 0.02 -0.02 0.09 0.08 -0.09 -0.02 -0.01 0.03 10 6 -0.06 0.00 0.06 0.04 0.06 -0.00 -0.07 -0.02 0.09 11 6 -0.08 -0.02 0.08 -0.05 0.02 0.08 -0.06 -0.03 0.08 12 6 -0.04 -0.03 0.03 -0.07 -0.01 0.07 -0.00 -0.02 0.03 13 1 -0.06 -0.05 0.05 -0.13 -0.05 0.12 -0.00 -0.03 0.03 14 1 -0.12 -0.03 0.14 -0.09 -0.00 0.15 -0.10 -0.04 0.12 15 1 -0.09 0.01 0.10 0.06 0.08 0.01 -0.12 -0.02 0.14 16 1 0.02 0.04 -0.04 0.15 0.12 -0.15 -0.02 0.00 0.04 17 1 0.08 0.03 -0.12 0.10 0.07 -0.16 0.07 0.00 -0.05 18 6 0.02 -0.02 -0.03 -0.02 -0.01 -0.02 0.03 -0.01 -0.03 19 6 0.03 -0.05 -0.02 -0.04 -0.02 0.01 -0.06 0.09 -0.02 20 6 0.03 -0.04 0.00 -0.01 -0.03 0.03 -0.13 0.16 -0.02 21 6 0.01 0.01 0.01 0.03 -0.04 0.03 -0.09 0.11 -0.03 22 6 -0.01 0.05 -0.00 0.04 -0.02 0.01 0.01 -0.01 -0.04 23 6 -0.00 0.04 -0.02 0.01 -0.01 -0.01 0.07 -0.07 -0.04 24 1 -0.02 0.06 -0.03 0.02 -0.00 -0.03 0.14 -0.15 -0.04 25 1 -0.02 0.09 0.00 0.07 -0.02 0.01 0.05 -0.05 -0.04 26 1 0.01 0.02 0.03 0.06 -0.05 0.05 -0.14 0.16 -0.02 27 1 0.05 -0.07 0.01 -0.02 -0.04 0.05 -0.21 0.25 -0.01 28 1 0.05 -0.09 -0.02 -0.07 -0.02 0.01 -0.10 0.13 -0.01 29 6 -0.01 -0.03 -0.06 -0.03 0.02 -0.02 0.02 -0.00 -0.02 30 8 -0.03 -0.04 -0.06 -0.03 0.06 -0.02 0.01 0.01 -0.02 31 6 -0.01 -0.02 -0.00 -0.03 -0.00 -0.02 0.02 -0.02 0.02 32 6 -0.06 -0.02 0.01 -0.03 0.03 -0.02 -0.02 0.02 0.03 33 6 -0.08 0.01 0.06 -0.03 0.03 -0.02 -0.03 0.03 0.08 34 6 -0.04 0.04 0.11 -0.04 -0.02 -0.03 -0.01 0.01 0.11 35 6 0.01 0.04 0.10 -0.04 -0.05 -0.03 0.03 -0.03 0.10 36 6 0.02 0.01 0.04 -0.04 -0.04 -0.03 0.05 -0.04 0.06 37 1 0.06 0.01 0.03 -0.04 -0.06 -0.03 0.08 -0.07 0.05 38 1 0.04 0.06 0.13 -0.04 -0.09 -0.03 0.06 -0.05 0.13 39 1 -0.06 0.07 0.15 -0.04 -0.03 -0.03 -0.02 0.02 0.14 40 1 -0.12 0.01 0.07 -0.03 0.05 -0.02 -0.07 0.06 0.09 41 1 -0.09 -0.04 -0.02 -0.03 0.07 -0.02 -0.04 0.04 0.01 42 6 0.02 -0.03 -0.03 -0.02 -0.01 -0.00 0.02 -0.02 -0.02 43 6 -0.01 -0.11 -0.03 0.04 0.05 -0.00 0.09 0.07 -0.03 44 6 0.04 -0.08 -0.00 0.07 0.08 -0.01 0.06 0.06 -0.05 45 6 0.14 0.03 0.02 0.03 0.05 -0.00 -0.06 -0.06 -0.06 46 6 0.18 0.11 0.02 -0.04 -0.02 -0.00 -0.12 -0.15 -0.06 47 6 0.11 0.07 -0.01 -0.06 -0.04 -0.00 -0.08 -0.13 -0.04 48 1 0.14 0.13 -0.01 -0.11 -0.08 0.00 -0.14 -0.19 -0.04 49 1 0.25 0.19 0.04 -0.07 -0.04 -0.00 -0.21 -0.24 -0.07 50 1 0.20 0.06 0.04 0.06 0.07 -0.00 -0.09 -0.08 -0.07 51 1 0.01 -0.14 0.00 0.12 0.13 -0.01 0.11 0.13 -0.05 52 1 -0.08 -0.19 -0.05 0.07 0.08 -0.01 0.17 0.16 -0.02 53 6 -0.03 -0.00 -0.05 -0.01 -0.03 -0.00 0.02 -0.01 -0.01 54 6 -0.07 -0.01 -0.04 -0.02 -0.04 0.09 0.01 -0.01 -0.02 55 6 -0.14 0.01 0.03 0.03 -0.07 0.07 -0.02 -0.01 0.02 56 6 -0.16 0.03 0.08 0.08 -0.08 -0.05 -0.04 -0.00 0.06 57 6 -0.10 0.05 0.05 0.09 -0.08 -0.14 -0.03 0.00 0.06 58 6 -0.03 0.03 -0.01 0.04 -0.05 -0.12 0.00 -0.00 0.03 59 1 0.01 0.04 -0.03 0.06 -0.04 -0.20 0.02 0.00 0.03 60 1 -0.11 0.07 0.09 0.13 -0.09 -0.24 -0.04 0.01 0.09 61 1 -0.21 0.04 0.14 0.12 -0.10 -0.07 -0.07 0.00 0.10 62 1 -0.18 -0.00 0.04 0.02 -0.07 0.15 -0.03 -0.01 0.02 63 1 -0.06 -0.03 -0.07 -0.05 -0.02 0.18 0.02 -0.02 -0.04 64 6 0.01 -0.01 -0.05 -0.02 -0.00 -0.01 0.03 0.01 -0.03 65 6 0.04 0.01 -0.01 -0.02 0.00 0.01 0.04 0.02 -0.04 66 6 0.07 0.03 0.05 0.03 0.03 0.10 0.04 0.04 -0.04 67 6 0.08 0.04 0.08 0.08 0.05 0.18 0.03 0.05 -0.03 68 6 0.05 0.02 0.03 0.06 0.04 0.14 0.02 0.04 -0.01 69 6 0.02 -0.00 -0.03 0.01 0.01 0.05 0.02 0.02 -0.01 70 1 0.00 -0.01 -0.06 0.01 0.01 0.03 0.01 0.02 -0.00 71 1 0.06 0.03 0.05 0.09 0.05 0.19 0.01 0.05 0.00 72 1 0.11 0.06 0.13 0.12 0.07 0.26 0.03 0.07 -0.03 73 1 0.09 0.04 0.08 0.04 0.03 0.12 0.05 0.04 -0.06 74 1 0.03 -0.00 -0.03 -0.05 -0.01 -0.04 0.04 0.01 -0.06 13 14 15 A A A Frequencies -- 68.6911 79.4987 84.5649 Red. masses -- 4.9860 5.5752 4.9380 Frc consts -- 0.0139 0.0208 0.0208 IR Inten -- 0.0248 0.1475 0.0039 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.03 0.02 0.01 -0.00 0.00 -0.00 -0.03 -0.00 2 6 -0.02 -0.07 0.07 0.01 -0.01 0.03 0.00 -0.05 0.03 3 6 -0.02 -0.08 0.07 0.01 -0.02 0.04 -0.00 -0.04 0.04 4 6 -0.00 -0.06 0.01 0.01 0.01 -0.00 -0.00 -0.02 -0.00 5 6 0.01 -0.08 -0.04 -0.00 -0.01 -0.05 -0.01 -0.04 -0.05 6 6 0.01 -0.07 -0.04 -0.01 -0.01 -0.04 -0.01 -0.05 -0.04 7 6 0.02 -0.05 -0.02 -0.01 -0.01 -0.03 -0.01 -0.03 -0.02 8 6 -0.02 -0.02 0.01 -0.04 -0.00 -0.01 0.01 0.01 -0.04 9 6 -0.05 0.00 0.07 -0.03 0.00 -0.01 0.04 0.04 -0.03 10 6 -0.03 -0.01 0.10 0.02 0.01 -0.04 0.05 0.02 0.02 11 6 0.03 -0.04 0.07 0.04 -0.00 -0.06 0.02 -0.02 0.05 12 6 0.06 -0.06 0.00 0.03 -0.01 -0.05 -0.00 -0.04 0.02 13 1 0.09 -0.09 -0.02 0.05 -0.01 -0.07 -0.01 -0.08 0.04 14 1 0.05 -0.05 0.09 0.08 0.00 -0.08 0.03 -0.03 0.08 15 1 -0.05 0.00 0.16 0.03 0.01 -0.04 0.07 0.05 0.03 16 1 -0.10 0.03 0.10 -0.05 0.01 0.00 0.05 0.07 -0.05 17 1 -0.05 -0.01 -0.00 -0.07 -0.00 -0.00 0.00 0.02 -0.07 18 6 0.01 -0.07 -0.02 0.00 -0.01 -0.03 -0.01 -0.02 -0.02 19 6 -0.02 -0.06 0.01 -0.03 0.01 -0.00 0.03 -0.09 -0.01 20 6 -0.06 0.00 0.04 -0.04 0.03 0.03 0.06 -0.10 0.02 21 6 -0.07 0.05 0.05 -0.01 0.04 0.03 0.05 -0.04 0.03 22 6 -0.03 0.03 0.02 0.03 0.01 -0.00 0.00 0.03 0.01 23 6 0.01 -0.03 -0.01 0.04 -0.01 -0.03 -0.03 0.04 -0.01 24 1 0.04 -0.04 -0.03 0.07 -0.02 -0.05 -0.06 0.10 -0.03 25 1 -0.03 0.07 0.03 0.06 0.02 -0.00 -0.01 0.08 0.02 26 1 -0.10 0.10 0.08 -0.01 0.05 0.05 0.07 -0.06 0.05 27 1 -0.09 0.01 0.06 -0.07 0.05 0.05 0.09 -0.16 0.04 28 1 -0.03 -0.09 0.00 -0.06 0.01 -0.00 0.03 -0.13 -0.01 29 6 0.01 0.03 0.02 0.01 0.11 0.00 0.00 0.07 0.00 30 8 0.02 0.15 0.03 0.02 0.30 0.01 0.01 0.25 0.01 31 6 0.01 -0.04 -0.00 0.01 0.02 0.00 -0.00 -0.00 -0.00 32 6 0.03 0.03 -0.00 0.00 0.10 0.01 -0.01 -0.14 -0.01 33 6 0.04 0.06 -0.03 -0.00 0.04 0.02 -0.00 -0.06 -0.01 34 6 0.03 0.02 -0.05 -0.01 -0.10 0.01 0.01 0.16 0.01 35 6 -0.00 -0.05 -0.05 -0.00 -0.17 0.01 0.01 0.27 0.01 36 6 -0.01 -0.07 -0.02 0.00 -0.10 0.00 0.01 0.17 0.01 37 1 -0.03 -0.12 -0.02 0.01 -0.16 -0.00 0.01 0.25 0.01 38 1 -0.02 -0.08 -0.06 -0.00 -0.28 0.01 0.02 0.43 0.02 39 1 0.03 0.04 -0.06 -0.01 -0.16 0.02 0.01 0.25 0.01 40 1 0.07 0.11 -0.03 -0.01 0.11 0.02 -0.01 -0.16 -0.01 41 1 0.05 0.06 0.01 0.00 0.20 0.01 -0.02 -0.28 -0.02 42 6 -0.02 -0.06 0.04 0.00 -0.02 0.03 0.00 -0.03 0.02 43 6 -0.07 -0.05 0.04 -0.02 0.00 0.03 0.03 0.04 0.02 44 6 -0.02 0.02 0.00 -0.00 0.04 0.00 0.01 0.04 -0.01 45 6 0.08 0.08 -0.03 0.03 0.05 -0.02 -0.05 -0.03 -0.03 46 6 0.12 0.06 -0.03 0.04 0.02 -0.02 -0.07 -0.09 -0.03 47 6 0.07 -0.01 0.00 0.02 -0.01 0.00 -0.04 -0.08 -0.00 48 1 0.11 -0.02 0.00 0.04 -0.03 0.00 -0.05 -0.12 -0.00 49 1 0.20 0.10 -0.06 0.06 0.03 -0.04 -0.10 -0.14 -0.05 50 1 0.12 0.14 -0.06 0.05 0.07 -0.04 -0.07 -0.04 -0.05 51 1 -0.06 0.03 0.00 -0.01 0.05 0.00 0.03 0.08 -0.01 52 1 -0.13 -0.10 0.07 -0.04 0.00 0.05 0.06 0.08 0.03 53 6 -0.02 -0.05 0.05 -0.00 0.01 0.01 -0.00 -0.04 0.02 54 6 -0.02 -0.05 -0.01 -0.07 -0.00 0.06 -0.00 -0.03 -0.02 55 6 0.01 -0.01 -0.10 -0.12 0.03 0.07 -0.01 -0.02 -0.03 56 6 0.04 0.02 -0.13 -0.08 0.08 0.03 -0.03 -0.00 0.01 57 6 0.03 0.02 -0.05 0.00 0.10 -0.03 -0.03 -0.00 0.05 58 6 -0.01 -0.02 0.04 0.04 0.06 -0.03 -0.01 -0.02 0.05 59 1 -0.01 -0.02 0.08 0.09 0.08 -0.06 -0.01 -0.02 0.08 60 1 0.04 0.04 -0.07 0.04 0.14 -0.06 -0.03 0.01 0.08 61 1 0.07 0.05 -0.21 -0.11 0.10 0.04 -0.04 0.01 0.01 62 1 0.02 -0.01 -0.16 -0.18 0.02 0.11 -0.01 -0.02 -0.07 63 1 -0.04 -0.07 0.00 -0.10 -0.03 0.08 0.01 -0.05 -0.05 64 6 -0.01 0.03 0.01 0.01 -0.04 0.01 -0.00 -0.02 0.00 65 6 -0.02 0.03 -0.10 0.02 -0.05 0.10 0.02 -0.01 0.02 66 6 -0.04 0.08 -0.14 0.01 -0.11 0.10 0.01 -0.01 0.02 67 6 -0.05 0.13 -0.05 0.01 -0.16 -0.01 -0.01 -0.02 -0.02 68 6 -0.03 0.13 0.07 0.01 -0.16 -0.10 -0.03 -0.03 -0.04 69 6 -0.02 0.08 0.10 0.01 -0.09 -0.09 -0.02 -0.03 -0.03 70 1 -0.01 0.07 0.18 0.02 -0.09 -0.15 -0.03 -0.04 -0.04 71 1 -0.04 0.17 0.14 0.01 -0.20 -0.18 -0.04 -0.04 -0.06 72 1 -0.06 0.17 -0.07 0.00 -0.21 -0.03 -0.02 -0.02 -0.02 73 1 -0.05 0.08 -0.23 0.01 -0.12 0.17 0.03 -0.00 0.04 74 1 -0.02 -0.00 -0.17 0.02 -0.02 0.17 0.03 -0.01 0.05 16 17 18 A A A Frequencies -- 88.8188 141.6731 147.7522 Red. masses -- 4.0641 5.2763 5.5362 Frc consts -- 0.0189 0.0624 0.0712 IR Inten -- 0.0235 0.1448 0.2859 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.01 0.00 0.06 0.00 -0.01 -0.05 -0.05 2 6 0.00 -0.00 -0.01 -0.08 0.06 -0.06 0.06 -0.00 -0.09 3 6 0.01 0.02 -0.01 -0.08 -0.00 -0.07 0.05 0.03 -0.02 4 6 -0.01 0.02 -0.01 -0.01 -0.08 -0.01 -0.02 -0.01 0.07 5 6 -0.02 0.01 -0.01 0.07 -0.02 0.05 -0.01 0.02 0.13 6 6 -0.02 0.00 -0.01 0.07 0.06 0.07 -0.00 -0.00 0.05 7 6 -0.02 0.01 0.00 0.09 0.06 0.08 0.01 -0.01 0.04 8 6 0.05 0.05 -0.06 0.11 -0.03 0.08 0.01 -0.03 0.05 9 6 0.09 0.08 -0.06 0.06 -0.10 0.04 -0.00 -0.05 0.04 10 6 0.05 0.06 0.01 -0.01 -0.07 -0.00 0.00 -0.04 0.01 11 6 -0.03 0.02 0.09 -0.03 0.01 -0.01 0.02 -0.02 -0.01 12 6 -0.06 -0.00 0.08 0.03 0.08 0.03 0.02 -0.00 0.01 13 1 -0.12 -0.04 0.14 0.02 0.14 0.03 0.02 0.01 0.01 14 1 -0.07 0.00 0.15 -0.09 0.04 -0.05 0.02 -0.01 -0.03 15 1 0.09 0.08 0.00 -0.06 -0.12 -0.03 -0.00 -0.05 0.00 16 1 0.16 0.11 -0.12 0.08 -0.16 0.04 -0.01 -0.06 0.05 17 1 0.07 0.06 -0.10 0.17 -0.05 0.13 0.01 -0.03 0.06 18 6 -0.02 0.02 -0.01 0.09 -0.04 0.05 -0.02 0.02 0.14 19 6 -0.03 0.02 -0.00 0.09 0.00 0.01 0.02 0.05 0.08 20 6 -0.01 0.00 0.01 0.02 0.06 -0.03 0.01 0.00 -0.02 21 6 0.02 -0.01 0.00 -0.05 0.06 -0.03 -0.05 -0.07 -0.03 22 6 0.02 -0.01 -0.00 -0.02 -0.01 0.00 -0.09 -0.09 0.04 23 6 0.00 0.00 -0.01 0.05 -0.06 0.04 -0.08 -0.05 0.13 24 1 0.01 0.00 -0.02 0.06 -0.11 0.07 -0.12 -0.07 0.20 25 1 0.04 -0.02 -0.00 -0.07 -0.02 0.00 -0.14 -0.15 0.03 26 1 0.03 -0.02 0.01 -0.12 0.11 -0.05 -0.05 -0.11 -0.09 27 1 -0.01 0.00 0.01 0.00 0.10 -0.06 0.05 0.03 -0.08 28 1 -0.04 0.02 0.00 0.14 0.01 0.01 0.06 0.10 0.08 29 6 -0.01 0.04 -0.01 0.00 0.03 -0.00 -0.06 0.02 0.02 30 8 -0.01 0.09 -0.01 0.02 0.17 0.00 -0.10 0.18 0.03 31 6 -0.01 0.02 -0.01 -0.01 -0.12 -0.02 -0.02 0.01 0.06 32 6 -0.01 0.07 -0.00 -0.02 -0.10 -0.01 0.04 0.02 0.05 33 6 -0.01 0.02 -0.00 -0.01 0.02 0.00 0.07 0.00 -0.02 34 6 -0.02 -0.08 -0.01 -0.00 0.10 0.01 0.02 -0.02 -0.08 35 6 -0.02 -0.11 -0.01 -0.00 0.02 0.00 -0.05 -0.01 -0.07 36 6 -0.01 -0.05 -0.01 -0.00 -0.09 -0.01 -0.07 0.01 0.01 37 1 -0.01 -0.08 -0.01 -0.00 -0.13 -0.01 -0.13 0.01 0.02 38 1 -0.02 -0.19 -0.02 0.01 0.07 0.01 -0.08 -0.02 -0.11 39 1 -0.02 -0.13 -0.01 0.00 0.21 0.02 0.04 -0.04 -0.13 40 1 -0.01 0.06 -0.00 -0.01 0.06 0.00 0.13 0.01 -0.04 41 1 -0.01 0.14 -0.00 -0.02 -0.13 -0.02 0.07 0.03 0.09 42 6 0.01 0.02 -0.00 -0.10 -0.02 -0.06 0.09 0.05 -0.02 43 6 -0.03 -0.02 -0.00 -0.06 -0.06 -0.06 0.08 0.02 -0.02 44 6 -0.05 -0.05 0.00 0.03 -0.03 -0.01 0.02 -0.04 -0.02 45 6 -0.03 -0.03 0.01 0.06 0.04 0.04 -0.02 -0.07 -0.02 46 6 0.02 0.03 0.01 -0.01 0.06 0.04 0.01 -0.03 -0.02 47 6 0.04 0.05 0.00 -0.10 0.02 -0.02 0.07 0.03 -0.02 48 1 0.07 0.08 -0.00 -0.15 0.04 -0.02 0.10 0.05 -0.02 49 1 0.04 0.05 0.01 -0.00 0.10 0.08 -0.01 -0.04 -0.01 50 1 -0.05 -0.05 0.01 0.13 0.08 0.08 -0.08 -0.12 -0.01 51 1 -0.09 -0.09 0.01 0.07 -0.05 -0.01 -0.01 -0.06 -0.02 52 1 -0.04 -0.05 -0.01 -0.07 -0.10 -0.10 0.10 0.04 -0.03 53 6 0.02 -0.02 -0.00 -0.09 0.05 -0.04 0.08 0.01 -0.14 54 6 0.12 0.00 -0.14 -0.02 0.06 -0.01 0.04 -0.00 -0.11 55 6 0.14 -0.02 -0.12 0.05 -0.01 -0.00 -0.05 -0.01 0.02 56 6 0.03 -0.07 0.04 0.03 -0.10 -0.03 -0.08 -0.01 0.09 57 6 -0.07 -0.10 0.18 -0.06 -0.11 -0.04 -0.01 0.01 -0.00 58 6 -0.07 -0.07 0.14 -0.12 -0.04 -0.06 0.07 0.02 -0.12 59 1 -0.14 -0.09 0.22 -0.20 -0.05 -0.08 0.11 0.03 -0.16 60 1 -0.15 -0.14 0.30 -0.09 -0.18 -0.05 -0.02 0.02 0.03 61 1 0.03 -0.09 0.06 0.08 -0.15 -0.03 -0.16 -0.02 0.21 62 1 0.23 0.00 -0.24 0.13 0.01 0.02 -0.09 -0.02 0.07 63 1 0.19 0.03 -0.25 -0.01 0.13 0.01 0.06 -0.01 -0.15 64 6 -0.01 -0.00 -0.00 0.00 0.06 0.01 -0.04 -0.05 -0.10 65 6 0.01 0.01 0.03 -0.03 0.04 0.04 -0.02 -0.04 -0.13 66 6 0.01 0.01 0.03 -0.03 -0.03 0.04 0.03 0.03 -0.04 67 6 -0.01 0.00 -0.01 0.00 -0.06 -0.00 0.06 0.08 0.07 68 6 -0.04 -0.01 -0.04 0.04 -0.03 -0.03 0.01 0.05 0.05 69 6 -0.03 -0.01 -0.04 0.04 0.03 -0.02 -0.04 -0.02 -0.05 70 1 -0.05 -0.02 -0.06 0.07 0.05 -0.04 -0.07 -0.04 -0.05 71 1 -0.06 -0.02 -0.07 0.07 -0.05 -0.06 0.01 0.08 0.12 72 1 -0.02 0.01 -0.02 0.00 -0.10 -0.01 0.11 0.14 0.17 73 1 0.03 0.02 0.05 -0.06 -0.05 0.06 0.06 0.05 -0.05 74 1 0.03 0.01 0.05 -0.05 0.06 0.06 -0.02 -0.06 -0.18 19 20 21 A A A Frequencies -- 156.6018 202.3987 212.0250 Red. masses -- 5.4629 5.2638 6.2244 Frc consts -- 0.0789 0.1270 0.1649 IR Inten -- 0.5330 0.7009 0.0650 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.06 0.01 -0.00 -0.04 0.00 0.03 0.00 2 6 0.01 -0.01 -0.02 0.00 -0.06 0.03 0.04 0.03 0.00 3 6 0.02 0.03 -0.12 0.00 -0.07 0.04 0.03 -0.05 0.01 4 6 0.03 0.00 -0.08 -0.00 0.01 -0.01 -0.01 -0.03 0.00 5 6 -0.05 0.03 0.01 0.02 0.07 0.05 -0.03 -0.03 0.01 6 6 -0.06 -0.00 0.08 0.01 0.04 0.02 -0.03 0.08 0.02 7 6 -0.09 -0.01 0.11 -0.01 0.06 0.06 -0.03 0.14 0.01 8 6 -0.07 -0.03 0.10 -0.01 0.02 0.07 -0.02 0.13 0.00 9 6 0.01 -0.03 0.01 0.01 -0.01 0.01 -0.05 0.09 -0.05 10 6 0.07 -0.01 -0.06 0.01 0.01 -0.05 -0.10 0.11 -0.10 11 6 0.01 -0.00 -0.01 -0.03 0.05 -0.02 -0.12 0.15 -0.10 12 6 -0.07 0.00 0.08 -0.05 0.07 0.04 -0.09 0.18 -0.05 13 1 -0.10 0.01 0.10 -0.07 0.11 0.05 -0.10 0.26 -0.06 14 1 0.04 0.01 -0.06 -0.05 0.06 -0.05 -0.14 0.16 -0.12 15 1 0.15 -0.01 -0.14 0.03 -0.01 -0.10 -0.11 0.08 -0.14 16 1 0.05 -0.04 -0.01 0.03 -0.04 0.00 -0.03 0.03 -0.05 17 1 -0.08 -0.04 0.14 -0.00 0.01 0.11 -0.01 0.12 0.02 18 6 -0.09 0.06 0.01 0.00 0.15 0.09 -0.01 -0.10 0.01 19 6 -0.08 0.04 0.02 0.04 0.20 0.02 -0.03 -0.13 0.04 20 6 -0.01 -0.02 0.02 0.09 0.11 -0.07 -0.07 -0.09 0.06 21 6 0.04 -0.07 0.01 0.11 -0.01 -0.09 -0.12 -0.04 0.06 22 6 -0.00 -0.02 0.01 0.02 0.02 -0.01 -0.07 -0.07 0.04 23 6 -0.07 0.05 0.01 -0.03 0.12 0.08 -0.03 -0.12 0.02 24 1 -0.09 0.07 0.01 -0.07 0.12 0.12 -0.02 -0.14 0.02 25 1 0.03 -0.04 0.00 -0.00 -0.06 -0.02 -0.07 -0.04 0.04 26 1 0.10 -0.14 0.01 0.18 -0.11 -0.16 -0.17 0.01 0.08 27 1 0.00 -0.05 0.02 0.14 0.11 -0.12 -0.08 -0.07 0.06 28 1 -0.11 0.06 0.02 0.07 0.29 0.03 -0.03 -0.17 0.03 29 6 0.08 -0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.00 -0.00 30 8 0.15 0.12 -0.01 -0.04 0.00 -0.02 -0.01 0.00 -0.00 31 6 0.04 0.02 -0.08 -0.02 0.01 -0.00 -0.01 -0.05 0.00 32 6 -0.03 0.03 -0.06 -0.03 0.01 -0.00 -0.01 -0.06 0.00 33 6 -0.07 0.01 0.03 -0.03 0.00 -0.01 -0.00 -0.01 -0.00 34 6 -0.01 -0.03 0.09 -0.03 -0.01 -0.01 -0.01 0.05 -0.00 35 6 0.06 -0.03 0.08 -0.03 0.00 -0.01 -0.01 0.00 -0.01 36 6 0.09 0.00 -0.01 -0.03 0.01 -0.01 -0.02 -0.05 -0.00 37 1 0.16 0.00 -0.03 -0.04 0.02 -0.01 -0.02 -0.07 -0.00 38 1 0.11 -0.05 0.13 -0.03 -0.00 -0.01 -0.01 0.02 -0.01 39 1 -0.04 -0.05 0.15 -0.04 -0.02 -0.01 -0.00 0.11 -0.01 40 1 -0.14 0.02 0.04 -0.03 0.00 -0.01 0.00 -0.00 -0.00 41 1 -0.07 0.06 -0.10 -0.03 0.02 -0.01 -0.01 -0.08 0.00 42 6 0.02 0.02 -0.14 -0.01 -0.14 0.08 0.04 -0.11 0.01 43 6 0.08 -0.05 -0.14 -0.04 -0.10 0.07 0.04 -0.11 -0.00 44 6 0.10 -0.10 -0.06 0.00 0.00 -0.00 0.06 -0.07 -0.04 45 6 0.06 -0.08 0.01 0.09 0.02 -0.07 0.10 -0.07 -0.09 46 6 0.00 -0.01 0.00 0.06 -0.09 -0.07 0.09 -0.11 -0.08 47 6 -0.01 0.04 -0.08 0.01 -0.18 0.01 0.06 -0.14 -0.05 48 1 -0.05 0.09 -0.08 0.04 -0.25 0.01 0.09 -0.19 -0.04 49 1 -0.03 0.01 0.07 0.10 -0.09 -0.12 0.10 -0.11 -0.10 50 1 0.06 -0.12 0.07 0.15 0.11 -0.12 0.13 -0.03 -0.11 51 1 0.14 -0.15 -0.06 -0.01 0.08 -0.00 0.05 -0.03 -0.04 52 1 0.11 -0.07 -0.21 -0.08 -0.10 0.12 0.03 -0.11 0.01 53 6 -0.01 -0.01 0.01 -0.03 -0.10 0.08 0.04 0.06 0.03 54 6 -0.03 -0.02 0.03 -0.07 -0.11 0.04 0.07 0.07 0.04 55 6 -0.03 -0.01 0.02 -0.06 -0.06 -0.05 0.09 0.07 0.04 56 6 -0.00 0.00 -0.03 -0.02 -0.01 -0.10 0.08 0.07 0.05 57 6 0.01 0.01 -0.04 -0.02 -0.01 0.00 0.05 0.06 0.06 58 6 0.00 -0.00 -0.02 -0.02 -0.07 0.09 0.04 0.07 0.05 59 1 0.01 0.00 -0.02 -0.01 -0.07 0.13 0.05 0.07 0.06 60 1 0.03 0.02 -0.08 0.01 0.03 -0.00 0.04 0.04 0.07 61 1 0.01 0.01 -0.05 0.00 0.03 -0.19 0.09 0.06 0.05 62 1 -0.05 -0.01 0.03 -0.08 -0.06 -0.11 0.10 0.07 0.03 63 1 -0.04 -0.02 0.05 -0.10 -0.16 0.04 0.07 0.09 0.05 64 6 0.02 -0.04 0.10 0.01 0.00 -0.04 0.01 0.01 0.01 65 6 0.04 -0.02 0.04 0.01 0.00 -0.03 0.01 0.01 0.01 66 6 -0.01 0.04 -0.06 0.03 0.00 -0.01 -0.00 0.00 0.00 67 6 -0.08 0.07 -0.06 0.04 0.00 -0.01 -0.00 -0.00 -0.01 68 6 -0.08 0.06 0.06 0.03 -0.00 -0.03 0.00 0.00 -0.00 69 6 -0.03 -0.00 0.13 0.02 -0.00 -0.04 0.01 0.01 0.01 70 1 -0.05 -0.02 0.20 0.02 0.00 -0.05 0.02 0.01 0.01 71 1 -0.13 0.08 0.07 0.04 -0.00 -0.02 0.00 0.00 -0.01 72 1 -0.13 0.10 -0.14 0.05 0.00 0.01 -0.01 -0.01 -0.03 73 1 0.01 0.06 -0.14 0.03 0.00 0.01 -0.00 0.00 0.00 74 1 0.09 -0.04 0.04 0.01 0.00 -0.03 0.01 0.01 0.02 22 23 24 A A A Frequencies -- 219.9898 221.0542 233.7987 Red. masses -- 5.5544 5.2113 6.0802 Frc consts -- 0.1584 0.1500 0.1958 IR Inten -- 0.2582 0.1158 0.1999 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.00 -0.02 0.00 0.01 0.05 0.02 -0.02 2 6 0.02 -0.01 0.04 0.02 0.00 -0.01 0.01 0.03 -0.02 3 6 0.02 0.03 -0.07 0.02 -0.02 0.04 -0.00 -0.01 0.02 4 6 -0.04 0.01 0.01 -0.01 0.00 -0.01 -0.03 0.00 -0.02 5 6 0.02 0.01 0.02 0.02 -0.02 -0.08 -0.02 -0.02 -0.02 6 6 0.03 -0.01 -0.01 0.01 0.03 0.06 -0.00 -0.01 0.03 7 6 0.05 -0.03 -0.02 -0.02 0.04 0.16 -0.01 -0.04 0.08 8 6 0.05 -0.04 -0.02 -0.01 -0.05 0.18 -0.01 -0.08 0.10 9 6 0.03 -0.04 0.02 0.05 -0.10 0.06 0.04 -0.09 0.05 10 6 0.01 -0.05 0.06 0.08 -0.07 -0.06 0.09 -0.08 0.01 11 6 0.04 -0.05 0.03 -0.01 0.01 -0.00 0.04 -0.06 0.04 12 6 0.07 -0.05 -0.01 -0.06 0.05 0.13 -0.01 -0.05 0.10 13 1 0.09 -0.07 -0.02 -0.10 0.10 0.15 -0.03 -0.06 0.12 14 1 0.03 -0.05 0.05 -0.02 0.03 -0.08 0.04 -0.05 0.01 15 1 -0.03 -0.05 0.10 0.16 -0.09 -0.18 0.15 -0.08 -0.05 16 1 0.01 -0.02 0.02 0.08 -0.15 0.04 0.05 -0.09 0.04 17 1 0.07 -0.04 -0.03 0.02 -0.07 0.26 -0.00 -0.09 0.14 18 6 0.06 -0.01 0.01 0.05 -0.04 -0.15 -0.06 -0.02 -0.02 19 6 0.07 0.00 -0.01 0.03 -0.06 -0.11 -0.10 -0.03 0.01 20 6 0.04 0.03 -0.02 0.02 0.01 -0.01 -0.06 -0.06 0.04 21 6 -0.00 0.05 -0.02 0.04 0.12 0.00 -0.02 -0.08 0.04 22 6 0.02 0.01 -0.00 0.12 0.10 -0.06 -0.03 -0.02 0.01 23 6 0.06 -0.02 0.01 0.13 0.02 -0.15 -0.07 -0.00 -0.02 24 1 0.07 -0.03 0.01 0.18 0.04 -0.22 -0.08 0.02 -0.03 25 1 -0.00 0.01 -0.01 0.15 0.16 -0.05 -0.01 -0.01 0.01 26 1 -0.04 0.09 -0.03 0.01 0.20 0.07 0.02 -0.11 0.06 27 1 0.03 0.05 -0.03 -0.03 -0.01 0.05 -0.06 -0.08 0.05 28 1 0.10 -0.00 -0.01 0.01 -0.12 -0.12 -0.14 -0.05 0.01 29 6 -0.05 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.02 30 8 -0.10 0.01 -0.01 -0.03 -0.01 0.00 -0.03 -0.00 -0.02 31 6 -0.09 -0.00 0.02 -0.03 0.02 0.00 -0.08 0.04 -0.05 32 6 -0.10 0.00 0.01 -0.03 0.02 -0.00 -0.13 0.04 -0.05 33 6 -0.09 0.01 -0.03 -0.03 -0.00 -0.01 -0.15 0.01 -0.04 34 6 -0.12 0.01 -0.07 -0.04 -0.01 -0.02 -0.16 -0.01 -0.04 35 6 -0.14 0.01 -0.06 -0.04 0.01 -0.02 -0.12 0.02 -0.04 36 6 -0.14 0.00 -0.02 -0.04 0.02 -0.01 -0.10 0.04 -0.06 37 1 -0.18 0.00 -0.02 -0.05 0.03 -0.01 -0.11 0.06 -0.06 38 1 -0.15 0.01 -0.07 -0.04 0.01 -0.02 -0.10 0.01 -0.02 39 1 -0.11 0.02 -0.09 -0.04 -0.02 -0.03 -0.16 -0.05 -0.03 40 1 -0.05 0.01 -0.04 -0.02 -0.01 -0.01 -0.15 0.00 -0.04 41 1 -0.09 0.00 0.01 -0.03 0.02 -0.00 -0.16 0.05 -0.07 42 6 0.06 0.06 -0.12 0.04 -0.03 0.05 -0.01 -0.03 0.06 43 6 0.12 0.00 -0.13 0.03 -0.00 0.05 -0.04 0.00 0.06 44 6 0.09 -0.09 -0.06 -0.00 0.00 0.01 -0.04 0.04 0.03 45 6 0.01 -0.11 -0.01 0.00 -0.03 -0.03 -0.01 0.04 -0.00 46 6 0.01 -0.01 -0.01 0.04 -0.05 -0.03 -0.00 -0.00 0.00 47 6 0.05 0.08 -0.09 0.07 -0.05 0.01 -0.01 -0.04 0.04 48 1 0.04 0.13 -0.09 0.11 -0.07 0.01 -0.00 -0.06 0.04 49 1 -0.04 0.00 0.05 0.05 -0.06 -0.06 0.02 -0.01 -0.03 50 1 -0.04 -0.20 0.04 -0.03 -0.03 -0.07 0.01 0.08 -0.03 51 1 0.11 -0.14 -0.06 -0.03 0.03 0.01 -0.05 0.07 0.03 52 1 0.17 -0.00 -0.19 0.02 0.02 0.08 -0.06 0.01 0.09 53 6 -0.01 -0.02 0.16 0.05 0.01 -0.06 0.01 0.07 -0.03 54 6 -0.02 -0.02 0.17 0.05 0.01 -0.07 0.05 0.08 0.00 55 6 0.02 0.04 0.03 0.00 0.01 0.00 0.06 0.05 0.04 56 6 0.10 0.10 -0.07 -0.03 0.00 0.06 0.04 0.03 0.05 57 6 0.06 0.09 0.06 0.02 0.01 -0.00 0.02 0.02 0.01 58 6 0.00 0.03 0.19 0.06 0.02 -0.07 0.01 0.05 -0.02 59 1 0.02 0.03 0.26 0.07 0.02 -0.09 -0.01 0.05 -0.03 60 1 0.09 0.12 0.03 0.01 0.02 0.02 0.00 -0.01 0.01 61 1 0.17 0.15 -0.22 -0.08 -0.01 0.14 0.04 0.00 0.08 62 1 0.01 0.03 -0.03 -0.01 0.00 0.03 0.07 0.06 0.06 63 1 -0.05 -0.03 0.21 0.06 0.01 -0.09 0.05 0.11 0.01 64 6 -0.03 0.00 -0.01 -0.08 -0.01 -0.02 0.12 0.04 -0.02 65 6 -0.04 -0.00 0.01 -0.11 -0.02 -0.02 0.16 0.06 -0.02 66 6 -0.02 -0.01 0.03 -0.09 0.00 0.03 0.13 0.02 -0.08 67 6 -0.02 -0.02 0.03 -0.07 0.03 0.09 0.13 -0.01 -0.15 68 6 -0.02 -0.02 -0.01 -0.08 0.02 0.05 0.16 0.01 -0.07 69 6 -0.03 -0.00 -0.02 -0.11 -0.00 -0.01 0.18 0.04 -0.01 70 1 -0.03 -0.00 -0.03 -0.13 -0.02 -0.03 0.23 0.07 0.01 71 1 -0.02 -0.03 -0.02 -0.07 0.02 0.07 0.16 0.01 -0.07 72 1 -0.01 -0.02 0.05 -0.03 0.05 0.16 0.09 -0.04 -0.22 73 1 -0.02 -0.01 0.06 -0.07 0.01 0.03 0.11 0.01 -0.08 74 1 -0.05 0.00 0.01 -0.14 -0.02 -0.04 0.18 0.06 0.02 25 26 27 A A A Frequencies -- 236.1688 239.5210 249.2332 Red. masses -- 5.0632 5.0408 4.7882 Frc consts -- 0.1664 0.1704 0.1752 IR Inten -- 0.9408 0.6332 0.8080 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.01 -0.00 -0.00 0.05 -0.01 0.04 0.00 2 6 0.00 0.06 0.00 0.00 0.02 -0.02 -0.02 0.02 -0.02 3 6 -0.01 -0.00 -0.01 0.00 -0.02 0.01 -0.01 -0.02 -0.00 4 6 0.02 -0.01 -0.02 -0.02 -0.01 0.03 0.00 0.02 0.01 5 6 -0.01 0.00 -0.01 0.01 0.02 0.01 0.00 -0.02 -0.01 6 6 -0.01 -0.04 -0.02 0.00 -0.02 -0.03 0.02 0.01 0.01 7 6 -0.00 -0.08 -0.03 0.00 -0.06 -0.09 0.09 0.02 -0.01 8 6 -0.01 -0.06 -0.03 0.00 -0.00 -0.11 0.12 -0.01 -0.02 9 6 0.00 -0.03 0.01 -0.02 0.04 -0.03 0.05 -0.05 0.02 10 6 0.04 -0.04 0.05 -0.03 0.01 0.05 -0.03 -0.05 0.07 11 6 0.06 -0.07 0.04 0.03 -0.04 0.01 0.03 -0.01 0.01 12 6 0.04 -0.10 0.00 0.05 -0.07 -0.07 0.10 0.02 -0.03 13 1 0.06 -0.15 0.00 0.08 -0.12 -0.08 0.13 0.04 -0.06 14 1 0.09 -0.08 0.05 0.06 -0.05 0.06 -0.01 0.00 -0.00 15 1 0.04 -0.02 0.08 -0.06 0.04 0.12 -0.13 -0.08 0.12 16 1 -0.02 0.02 0.02 -0.04 0.08 -0.02 0.03 -0.06 0.04 17 1 -0.02 -0.05 -0.06 -0.01 0.02 -0.17 0.17 -0.02 -0.01 18 6 -0.07 0.07 -0.00 0.01 0.06 0.02 -0.02 -0.03 -0.01 19 6 -0.09 0.08 0.00 0.03 0.09 -0.01 -0.04 -0.04 0.01 20 6 -0.01 0.01 -0.00 0.05 0.06 -0.04 -0.03 -0.05 0.03 21 6 0.06 -0.06 -0.01 0.07 0.03 -0.05 -0.03 -0.04 0.03 22 6 -0.00 0.01 -0.01 0.03 0.04 -0.01 -0.03 -0.01 0.01 23 6 -0.08 0.09 0.00 0.02 0.07 0.01 -0.04 -0.02 -0.01 24 1 -0.10 0.12 0.00 0.01 0.07 0.02 -0.04 -0.01 -0.01 25 1 0.02 -0.01 -0.01 0.02 0.01 -0.02 -0.03 0.01 0.02 26 1 0.15 -0.15 -0.02 0.09 -0.01 -0.07 -0.02 -0.04 0.04 27 1 0.00 -0.01 -0.00 0.06 0.06 -0.05 -0.02 -0.06 0.04 28 1 -0.12 0.11 0.01 0.05 0.12 -0.01 -0.06 -0.06 0.01 29 6 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.01 0.00 30 8 0.01 -0.00 0.00 0.01 -0.00 0.01 -0.01 -0.00 0.00 31 6 0.04 -0.03 -0.03 -0.07 -0.03 0.06 0.02 0.18 0.02 32 6 0.02 -0.04 -0.03 -0.05 -0.03 0.05 0.04 0.22 0.03 33 6 0.01 -0.00 0.00 -0.03 0.00 0.00 0.03 0.01 0.01 34 6 0.04 0.03 0.03 -0.06 0.03 -0.04 0.02 -0.18 -0.01 35 6 0.06 -0.01 0.02 -0.10 0.00 -0.03 0.02 0.06 0.01 36 6 0.06 -0.05 -0.01 -0.11 -0.03 0.02 0.03 0.25 0.03 37 1 0.09 -0.06 -0.02 -0.17 -0.04 0.03 0.03 0.35 0.04 38 1 0.07 -0.01 0.04 -0.13 0.01 -0.06 0.01 0.03 0.00 39 1 0.03 0.07 0.06 -0.05 0.07 -0.07 0.01 -0.44 -0.03 40 1 -0.01 0.01 0.01 0.02 0.01 -0.01 0.03 -0.06 0.00 41 1 0.01 -0.05 -0.04 -0.03 -0.04 0.07 0.05 0.29 0.04 42 6 -0.08 -0.08 -0.01 0.01 -0.06 0.01 0.00 -0.06 -0.01 43 6 -0.09 -0.11 -0.02 0.01 -0.07 0.01 0.02 -0.06 -0.02 44 6 0.00 -0.03 -0.01 0.02 -0.04 -0.02 0.05 -0.04 -0.03 45 6 0.09 0.05 -0.01 0.06 -0.03 -0.04 0.06 -0.04 -0.05 46 6 -0.00 -0.02 -0.01 0.05 -0.06 -0.04 0.03 -0.07 -0.05 47 6 -0.10 -0.10 -0.02 0.02 -0.08 -0.02 0.01 -0.08 -0.04 48 1 -0.14 -0.13 -0.01 0.03 -0.12 -0.02 0.02 -0.10 -0.03 49 1 0.02 0.01 -0.01 0.06 -0.05 -0.05 0.03 -0.07 -0.05 50 1 0.21 0.15 -0.01 0.09 0.00 -0.06 0.08 -0.02 -0.06 51 1 0.03 -0.01 -0.01 0.01 -0.02 -0.02 0.05 -0.01 -0.03 52 1 -0.12 -0.14 -0.03 -0.00 -0.08 0.01 0.02 -0.07 -0.02 53 6 0.01 0.11 0.00 0.03 0.06 -0.11 -0.07 0.04 -0.01 54 6 0.08 0.14 0.04 0.07 0.07 -0.10 -0.05 0.04 0.01 55 6 0.12 0.11 0.06 0.04 0.02 0.02 -0.01 -0.00 -0.00 56 6 0.10 0.07 0.07 -0.02 -0.03 0.09 -0.01 -0.05 -0.04 57 6 0.03 0.06 0.06 0.00 -0.02 -0.03 -0.06 -0.06 -0.03 58 6 0.01 0.10 0.02 0.03 0.03 -0.13 -0.10 -0.02 -0.02 59 1 -0.02 0.09 0.02 0.03 0.04 -0.18 -0.14 -0.02 -0.04 60 1 0.01 -0.00 0.07 -0.02 -0.06 -0.01 -0.07 -0.09 -0.04 61 1 0.12 0.04 0.09 -0.07 -0.07 0.22 0.03 -0.07 -0.06 62 1 0.16 0.11 0.06 0.05 0.02 0.07 0.04 0.01 0.01 63 1 0.09 0.19 0.07 0.09 0.10 -0.12 -0.05 0.07 0.03 64 6 -0.08 -0.01 -0.09 0.03 0.02 0.16 -0.02 0.06 0.01 65 6 -0.11 -0.03 -0.10 0.03 0.02 0.18 -0.06 0.04 0.03 66 6 -0.05 -0.01 0.02 -0.05 -0.00 0.04 -0.06 -0.00 0.05 67 6 0.01 0.02 0.12 -0.13 -0.03 -0.07 -0.03 -0.03 0.02 68 6 -0.04 -0.00 -0.00 -0.05 0.01 0.07 -0.00 -0.01 -0.01 69 6 -0.10 -0.02 -0.12 0.02 0.03 0.19 -0.00 0.05 -0.01 70 1 -0.13 -0.04 -0.17 0.05 0.04 0.25 0.02 0.06 -0.02 71 1 -0.01 -0.01 0.01 -0.08 -0.00 0.04 0.03 -0.03 -0.03 72 1 0.08 0.05 0.26 -0.22 -0.07 -0.24 -0.03 -0.06 0.02 73 1 -0.04 -0.00 0.05 -0.06 -0.01 -0.01 -0.08 -0.02 0.07 74 1 -0.16 -0.03 -0.14 0.07 0.03 0.22 -0.09 0.06 0.04 28 29 30 A A A Frequencies -- 256.5228 264.3750 270.9178 Red. masses -- 4.8765 4.4872 4.6835 Frc consts -- 0.1891 0.1848 0.2025 IR Inten -- 0.5411 0.3778 0.3574 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.02 0.01 -0.04 0.01 0.01 -0.04 0.02 2 6 0.02 -0.03 0.02 0.01 0.00 0.00 0.01 -0.01 0.00 3 6 0.01 0.01 0.01 -0.00 0.02 -0.03 -0.00 0.01 -0.02 4 6 0.00 0.00 -0.07 -0.00 0.02 0.00 -0.01 -0.01 0.05 5 6 0.00 -0.00 0.01 0.00 0.02 0.03 -0.01 -0.01 -0.03 6 6 0.01 0.02 0.03 -0.01 -0.01 -0.01 -0.00 0.02 0.04 7 6 0.13 0.07 -0.01 -0.07 -0.04 -0.01 0.06 0.07 0.03 8 6 0.19 0.03 -0.04 -0.10 0.00 -0.01 0.10 0.04 0.01 9 6 0.05 -0.03 0.02 -0.04 0.04 -0.02 0.03 -0.01 0.01 10 6 -0.11 -0.04 0.08 0.03 0.04 -0.04 -0.06 -0.01 0.02 11 6 0.01 0.04 -0.03 -0.01 -0.01 0.01 -0.02 0.05 -0.03 12 6 0.14 0.10 -0.08 -0.08 -0.05 0.02 0.05 0.10 -0.03 13 1 0.19 0.16 -0.13 -0.10 -0.07 0.04 0.07 0.15 -0.06 14 1 -0.04 0.06 -0.06 0.02 -0.02 0.03 -0.05 0.07 -0.06 15 1 -0.27 -0.09 0.17 0.10 0.06 -0.07 -0.14 -0.04 0.04 16 1 0.03 -0.08 0.04 -0.03 0.06 -0.03 0.03 -0.06 0.03 17 1 0.27 0.02 -0.04 -0.14 0.01 -0.02 0.14 0.02 0.03 18 6 -0.00 0.00 0.03 0.10 -0.04 0.06 -0.07 0.01 -0.11 19 6 0.00 0.01 0.02 0.17 -0.06 0.01 -0.12 0.01 -0.07 20 6 -0.00 -0.01 0.00 0.07 0.02 -0.02 -0.04 -0.02 0.01 21 6 -0.02 -0.02 0.00 -0.06 0.11 -0.01 0.07 -0.02 0.01 22 6 -0.03 -0.02 0.01 0.01 -0.02 0.02 0.04 0.07 -0.04 23 6 -0.02 -0.01 0.03 0.12 -0.10 0.05 -0.03 0.09 -0.11 24 1 -0.03 -0.01 0.05 0.15 -0.17 0.08 -0.03 0.15 -0.17 25 1 -0.04 -0.03 0.01 -0.04 -0.03 0.02 0.10 0.11 -0.04 26 1 -0.01 -0.03 -0.01 -0.20 0.22 -0.03 0.15 -0.07 0.06 27 1 0.01 -0.00 -0.01 0.07 0.06 -0.05 -0.07 -0.06 0.07 28 1 0.01 0.01 0.03 0.26 -0.07 0.01 -0.19 -0.01 -0.07 29 6 0.03 -0.01 -0.01 0.01 -0.01 0.00 -0.01 -0.01 0.01 30 8 0.08 0.00 -0.01 0.02 0.01 0.00 0.00 0.01 0.02 31 6 -0.00 0.01 -0.15 -0.01 0.09 0.01 -0.05 -0.01 0.16 32 6 -0.11 0.02 -0.14 -0.01 0.11 0.01 0.05 -0.02 0.15 33 6 -0.15 0.01 -0.04 -0.02 -0.00 -0.00 0.09 -0.01 0.04 34 6 -0.11 0.00 0.02 -0.03 -0.08 -0.01 0.03 0.00 -0.04 35 6 -0.00 0.00 -0.00 -0.02 0.05 -0.00 -0.08 0.00 -0.02 36 6 0.03 0.01 -0.11 -0.01 0.13 0.00 -0.11 -0.00 0.10 37 1 0.09 0.01 -0.12 -0.01 0.18 0.01 -0.20 -0.00 0.12 38 1 0.06 -0.01 0.06 -0.02 0.05 -0.00 -0.14 0.01 -0.09 39 1 -0.13 -0.01 0.09 -0.03 -0.22 -0.02 0.06 0.01 -0.12 40 1 -0.23 0.01 -0.03 -0.02 -0.05 -0.01 0.19 -0.01 0.03 41 1 -0.16 0.03 -0.20 -0.01 0.14 0.01 0.10 -0.02 0.22 42 6 -0.02 -0.00 0.04 -0.10 -0.03 -0.05 -0.06 0.01 -0.07 43 6 -0.05 0.03 0.05 -0.13 -0.08 -0.05 -0.06 -0.04 -0.07 44 6 -0.05 0.05 0.03 -0.02 -0.01 -0.01 0.00 -0.02 -0.02 45 6 -0.03 0.06 0.02 0.07 0.09 0.02 0.04 0.04 0.03 46 6 -0.02 0.02 0.02 -0.06 0.02 0.02 -0.05 0.03 0.03 47 6 -0.02 0.00 0.05 -0.16 -0.05 -0.01 -0.11 0.01 -0.03 48 1 -0.02 -0.00 0.05 -0.24 -0.06 -0.01 -0.17 0.03 -0.03 49 1 -0.01 0.02 0.00 -0.06 0.04 0.05 -0.06 0.05 0.06 50 1 -0.02 0.08 0.01 0.21 0.20 0.05 0.11 0.08 0.06 51 1 -0.05 0.06 0.03 0.03 -0.02 -0.01 0.04 -0.05 -0.02 52 1 -0.07 0.03 0.08 -0.16 -0.14 -0.07 -0.07 -0.08 -0.10 53 6 0.08 -0.05 -0.00 0.04 -0.00 -0.01 0.00 -0.01 0.01 54 6 0.06 -0.06 -0.05 0.04 -0.00 -0.01 -0.00 -0.02 0.01 55 6 -0.00 -0.02 -0.02 0.02 0.01 0.00 -0.00 -0.01 -0.01 56 6 -0.02 0.02 0.05 0.01 0.02 0.03 0.00 0.00 -0.01 57 6 0.05 0.04 0.03 0.03 0.03 0.02 0.00 -0.00 0.01 58 6 0.11 -0.00 -0.01 0.05 0.01 0.00 0.00 -0.01 0.02 59 1 0.17 0.01 -0.01 0.06 0.02 0.01 0.01 -0.01 0.02 60 1 0.06 0.08 0.05 0.02 0.03 0.04 0.00 0.01 0.02 61 1 -0.08 0.05 0.10 -0.01 0.03 0.05 0.01 0.01 -0.03 62 1 -0.04 -0.03 -0.05 0.01 0.01 -0.01 -0.00 -0.01 -0.02 63 1 0.06 -0.10 -0.08 0.04 -0.01 -0.02 -0.01 -0.02 0.01 64 6 -0.02 -0.09 0.03 0.02 -0.09 0.00 0.04 -0.13 0.01 65 6 -0.00 -0.08 -0.00 0.06 -0.07 -0.03 0.10 -0.09 -0.05 66 6 -0.00 -0.01 0.00 0.05 -0.00 -0.05 0.10 -0.00 -0.06 67 6 -0.04 0.02 0.04 0.02 0.03 -0.01 0.05 0.04 -0.03 68 6 -0.08 -0.01 0.04 -0.03 0.00 0.02 -0.01 -0.01 0.02 69 6 -0.08 -0.07 0.04 -0.02 -0.07 0.02 -0.01 -0.11 0.02 70 1 -0.12 -0.11 0.04 -0.06 -0.10 0.04 -0.05 -0.14 0.04 71 1 -0.12 0.01 0.05 -0.07 0.03 0.05 -0.08 0.02 0.05 72 1 -0.03 0.07 0.05 0.02 0.08 -0.00 0.05 0.11 -0.03 73 1 0.03 0.01 -0.03 0.09 0.02 -0.08 0.15 0.03 -0.10 74 1 0.03 -0.10 -0.03 0.10 -0.09 -0.04 0.17 -0.13 -0.07 31 32 33 A A A Frequencies -- 277.6167 296.1760 361.6303 Red. masses -- 4.7114 8.4094 7.6557 Frc consts -- 0.2139 0.4346 0.5899 IR Inten -- 0.6625 3.6309 0.0798 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.03 0.02 0.04 0.06 0.03 0.01 0.20 2 6 0.02 -0.04 0.03 -0.00 -0.02 0.05 -0.04 -0.03 0.19 3 6 0.01 0.03 -0.02 -0.00 -0.00 0.00 -0.03 -0.02 0.10 4 6 0.01 0.01 0.00 -0.01 0.01 -0.01 -0.02 0.01 0.12 5 6 0.01 -0.01 -0.01 0.00 0.01 -0.00 -0.03 0.01 0.08 6 6 0.01 0.00 -0.01 0.01 0.00 0.01 -0.03 -0.00 0.12 7 6 0.01 0.01 0.02 -0.02 -0.02 -0.02 -0.03 -0.03 -0.00 8 6 0.01 -0.01 0.03 -0.03 0.01 -0.02 -0.00 0.03 -0.06 9 6 0.01 -0.03 0.01 -0.02 0.03 -0.01 -0.02 0.05 -0.03 10 6 0.01 -0.02 -0.00 -0.00 0.02 -0.01 -0.06 0.05 0.01 11 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.03 12 6 0.00 0.01 0.02 -0.02 -0.02 -0.01 -0.01 -0.01 -0.05 13 1 0.00 0.02 0.02 -0.02 -0.03 -0.01 0.01 -0.01 -0.07 14 1 -0.01 0.00 -0.01 0.02 -0.01 0.01 0.05 0.00 -0.02 15 1 0.02 -0.03 -0.02 0.01 0.03 -0.00 -0.09 0.05 0.06 16 1 0.02 -0.04 0.01 -0.02 0.04 -0.01 -0.01 0.06 -0.03 17 1 0.03 -0.02 0.04 -0.05 0.01 -0.04 -0.01 0.05 -0.11 18 6 -0.03 -0.00 -0.01 0.00 -0.00 0.02 -0.02 -0.01 -0.04 19 6 -0.05 -0.01 0.01 0.01 -0.01 0.02 -0.01 0.00 -0.06 20 6 -0.03 -0.02 0.02 -0.00 -0.01 0.01 0.01 0.01 -0.02 21 6 -0.01 -0.04 0.02 -0.02 -0.02 0.01 0.05 0.05 -0.01 22 6 -0.02 -0.01 0.00 -0.02 -0.02 0.01 0.05 0.05 -0.02 23 6 -0.04 0.00 -0.01 -0.01 -0.02 0.02 0.03 0.04 -0.05 24 1 -0.04 0.01 -0.01 -0.01 -0.03 0.04 0.04 0.07 -0.10 25 1 -0.00 -0.00 0.00 -0.02 -0.03 0.01 0.06 0.06 -0.02 26 1 0.02 -0.06 0.03 -0.03 -0.01 -0.00 0.06 0.05 0.01 27 1 -0.03 -0.03 0.02 0.00 0.00 -0.00 -0.01 -0.01 0.02 28 1 -0.07 -0.02 0.01 0.01 -0.01 0.02 -0.01 0.00 -0.06 29 6 -0.04 0.01 -0.02 0.16 0.00 0.02 -0.02 0.01 0.31 30 8 -0.09 -0.00 -0.02 0.54 -0.04 0.05 -0.12 -0.02 0.32 31 6 0.01 0.00 0.02 -0.09 0.00 0.11 0.03 0.01 -0.10 32 6 0.03 -0.01 0.02 -0.06 -0.00 0.11 -0.04 0.00 -0.11 33 6 0.04 -0.01 0.01 -0.04 0.00 0.03 -0.08 0.00 -0.03 34 6 0.03 0.00 -0.00 -0.10 0.01 -0.04 -0.05 0.01 0.02 35 6 0.02 0.00 0.00 -0.15 0.01 -0.02 0.03 -0.01 -0.00 36 6 0.01 -0.00 0.02 -0.17 0.01 0.06 0.05 -0.00 -0.09 37 1 0.00 -0.00 0.02 -0.24 0.01 0.07 0.10 -0.01 -0.10 38 1 0.01 0.01 -0.01 -0.19 0.01 -0.06 0.08 -0.01 0.06 39 1 0.03 0.01 -0.01 -0.08 0.01 -0.09 -0.07 0.01 0.07 40 1 0.05 -0.01 0.00 0.03 -0.00 0.02 -0.14 0.01 -0.01 41 1 0.03 -0.01 0.03 -0.01 -0.01 0.15 -0.09 0.01 -0.16 42 6 -0.07 0.00 -0.08 0.00 0.00 -0.01 -0.03 0.03 -0.06 43 6 -0.07 -0.06 -0.08 0.01 0.00 -0.01 0.03 -0.04 -0.08 44 6 0.00 -0.03 -0.03 0.01 -0.01 -0.01 0.06 -0.07 -0.04 45 6 0.05 0.05 0.02 -0.00 -0.02 -0.00 0.06 -0.07 -0.02 46 6 -0.05 0.03 0.02 0.01 -0.00 -0.00 0.01 -0.01 -0.03 47 6 -0.12 0.00 -0.04 0.01 0.01 -0.01 -0.02 0.01 -0.08 48 1 -0.19 0.01 -0.04 0.01 0.01 -0.01 -0.03 0.02 -0.08 49 1 -0.06 0.05 0.06 0.00 0.00 0.00 -0.01 0.02 0.03 50 1 0.15 0.10 0.06 -0.01 -0.03 0.00 0.07 -0.08 0.01 51 1 0.05 -0.07 -0.03 0.01 -0.01 -0.01 0.08 -0.09 -0.04 52 1 -0.09 -0.11 -0.12 0.02 0.00 -0.02 0.05 -0.08 -0.15 53 6 0.14 -0.13 0.01 0.02 -0.03 0.00 -0.03 0.00 0.04 54 6 0.08 -0.16 -0.07 0.00 -0.04 -0.04 -0.00 0.00 -0.08 55 6 -0.04 -0.07 -0.05 -0.03 -0.03 -0.03 -0.01 -0.02 -0.06 56 6 -0.05 0.04 0.05 -0.04 -0.02 0.01 -0.08 -0.06 0.05 57 6 0.09 0.07 0.04 0.00 -0.01 -0.01 -0.01 -0.04 -0.05 58 6 0.20 -0.04 0.01 0.03 -0.03 -0.02 0.01 -0.02 -0.08 59 1 0.30 -0.02 0.04 0.05 -0.02 -0.04 0.01 -0.01 -0.15 60 1 0.12 0.16 0.07 0.01 0.01 -0.00 0.01 -0.03 -0.07 61 1 -0.15 0.10 0.11 -0.08 -0.01 0.04 -0.13 -0.08 0.15 62 1 -0.13 -0.09 -0.09 -0.03 -0.03 -0.04 0.03 -0.01 -0.07 63 1 0.08 -0.25 -0.14 0.01 -0.07 -0.07 0.02 -0.01 -0.12 64 6 -0.01 0.16 0.00 -0.03 0.11 -0.07 0.02 0.04 0.02 65 6 -0.07 0.13 0.08 -0.12 0.07 -0.10 0.01 0.04 -0.08 66 6 -0.09 0.01 0.06 -0.06 0.00 0.01 0.03 0.01 -0.06 67 6 -0.04 -0.06 -0.02 0.06 -0.00 0.09 0.13 0.01 0.02 68 6 0.06 0.01 -0.03 0.04 -0.00 -0.08 0.07 -0.02 -0.07 69 6 0.06 0.14 -0.00 -0.02 0.06 -0.17 0.04 -0.00 -0.10 70 1 0.14 0.19 -0.02 -0.00 0.08 -0.25 0.06 0.01 -0.16 71 1 0.13 -0.03 -0.07 0.10 -0.03 -0.11 0.06 -0.02 -0.08 72 1 -0.06 -0.15 -0.07 0.14 -0.03 0.24 0.18 0.02 0.11 73 1 -0.15 -0.04 0.11 -0.10 -0.03 0.06 -0.01 -0.02 -0.06 74 1 -0.14 0.18 0.12 -0.20 0.08 -0.13 0.00 0.02 -0.11 34 35 36 A A A Frequencies -- 390.5789 415.0175 415.3717 Red. masses -- 5.5749 2.9946 2.9930 Frc consts -- 0.5011 0.3039 0.3043 IR Inten -- 0.1279 0.1844 0.1753 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.04 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 2 6 0.07 0.10 -0.12 -0.00 -0.00 0.00 0.00 0.00 0.00 3 6 0.08 0.19 -0.08 -0.00 -0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.19 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 5 6 -0.09 0.20 0.11 0.01 -0.01 -0.00 0.00 -0.00 -0.00 6 6 -0.08 0.09 0.12 0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 6 -0.06 -0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 8 6 0.02 -0.05 -0.06 -0.06 -0.01 0.05 -0.11 -0.01 0.09 9 6 0.03 -0.02 -0.02 0.06 0.01 -0.05 0.11 0.02 -0.09 10 6 -0.01 -0.04 0.09 -0.00 0.00 -0.00 -0.00 0.00 -0.00 11 6 0.07 -0.03 0.02 -0.06 -0.01 0.05 -0.11 -0.02 0.09 12 6 0.05 -0.05 -0.02 0.06 0.01 -0.05 0.11 0.02 -0.09 13 1 0.09 -0.11 -0.04 0.13 0.02 -0.11 0.23 0.04 -0.20 14 1 0.10 -0.03 0.01 -0.13 -0.02 0.11 -0.23 -0.03 0.19 15 1 -0.07 -0.04 0.16 -0.00 0.00 -0.00 -0.00 0.00 0.00 16 1 0.05 0.04 -0.04 0.12 0.02 -0.10 0.23 0.03 -0.19 17 1 0.05 -0.04 -0.08 -0.13 -0.02 0.11 -0.23 -0.03 0.19 18 6 -0.08 0.06 -0.05 0.01 -0.01 0.00 0.00 0.00 -0.00 19 6 0.02 -0.10 -0.04 0.10 -0.10 -0.01 -0.07 0.07 0.01 20 6 0.00 -0.06 0.02 -0.10 0.11 0.02 0.07 -0.07 -0.01 21 6 -0.09 0.07 0.04 0.01 -0.01 -0.00 0.00 -0.00 0.00 22 6 0.05 -0.04 -0.02 0.10 -0.10 -0.01 -0.07 0.07 0.01 23 6 0.03 -0.06 -0.07 -0.10 0.11 0.02 0.07 -0.07 -0.01 24 1 0.07 -0.09 -0.09 -0.22 0.24 0.03 0.14 -0.15 -0.02 25 1 0.13 -0.06 -0.02 0.20 -0.22 -0.03 -0.14 0.15 0.02 26 1 -0.18 0.18 0.08 0.01 -0.02 -0.00 0.00 -0.00 -0.00 27 1 0.02 -0.11 0.04 -0.22 0.23 0.03 0.14 -0.15 -0.02 28 1 0.04 -0.20 -0.05 0.21 -0.22 -0.03 -0.15 0.15 0.02 29 6 0.00 0.06 0.02 0.00 -0.00 0.00 0.00 0.00 0.01 30 8 0.01 0.01 0.02 0.00 -0.00 0.00 0.00 -0.00 0.01 31 6 0.00 0.08 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 32 6 -0.00 -0.07 -0.01 0.00 0.06 0.00 -0.00 -0.03 -0.00 33 6 -0.00 -0.05 -0.00 -0.00 -0.05 -0.00 -0.00 0.03 0.00 34 6 0.01 0.11 0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.00 35 6 0.00 -0.06 -0.00 0.00 0.06 0.00 -0.00 -0.03 -0.00 36 6 0.00 -0.07 -0.00 -0.00 -0.05 -0.00 0.00 0.03 0.00 37 1 0.00 -0.14 -0.01 -0.01 -0.10 -0.01 0.00 0.06 0.00 38 1 -0.00 -0.12 -0.00 0.01 0.13 0.01 -0.00 -0.07 -0.00 39 1 0.02 0.24 0.02 -0.00 -0.02 -0.00 -0.00 0.01 0.00 40 1 -0.01 -0.09 -0.01 -0.01 -0.10 -0.01 0.00 0.06 0.00 41 1 -0.00 -0.14 -0.01 0.01 0.13 0.01 -0.01 -0.07 -0.01 42 6 0.08 0.04 0.05 -0.00 -0.00 -0.00 0.00 0.00 -0.00 43 6 -0.02 -0.06 0.06 0.08 0.07 -0.00 -0.02 -0.01 -0.00 44 6 -0.04 -0.04 0.01 -0.07 -0.07 0.00 0.01 0.01 -0.00 45 6 0.09 0.05 -0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 46 6 -0.00 -0.06 -0.04 0.08 0.07 -0.00 -0.01 -0.01 0.00 47 6 -0.02 -0.10 0.02 -0.08 -0.07 0.00 0.01 0.01 -0.00 48 1 -0.03 -0.19 0.02 -0.16 -0.14 0.01 0.02 0.02 -0.00 49 1 -0.02 -0.10 -0.06 0.16 0.14 -0.01 -0.03 -0.03 0.00 50 1 0.17 0.14 -0.07 -0.01 -0.00 0.00 0.01 0.00 0.00 51 1 -0.12 -0.04 0.01 -0.15 -0.14 0.00 0.03 0.02 -0.00 52 1 -0.06 -0.08 0.08 0.16 0.15 -0.01 -0.03 -0.03 -0.00 53 6 0.04 -0.01 -0.03 0.00 0.00 -0.00 0.00 0.00 -0.01 54 6 -0.05 -0.04 0.01 0.02 0.01 -0.04 0.02 0.01 -0.04 55 6 -0.08 -0.03 0.01 -0.02 -0.00 0.04 -0.02 -0.00 0.04 56 6 -0.02 -0.03 -0.10 0.00 0.00 0.00 0.00 0.00 -0.00 57 6 -0.03 -0.04 0.00 0.02 0.01 -0.03 0.02 0.01 -0.04 58 6 -0.03 -0.06 0.05 -0.02 -0.00 0.04 -0.02 -0.01 0.04 59 1 -0.06 -0.07 0.08 -0.05 -0.02 0.09 -0.06 -0.02 0.10 60 1 -0.02 -0.00 0.02 0.04 0.01 -0.07 0.04 0.01 -0.07 61 1 0.02 -0.01 -0.18 0.00 0.00 0.00 0.00 0.00 -0.01 62 1 -0.09 -0.04 0.05 -0.04 -0.01 0.08 -0.05 -0.01 0.09 63 1 -0.06 -0.09 0.00 0.04 0.01 -0.08 0.04 0.01 -0.08 64 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 65 6 0.00 0.00 -0.00 0.02 0.01 0.04 0.05 0.03 0.09 66 6 0.00 0.01 -0.00 -0.02 -0.01 -0.04 -0.05 -0.03 -0.09 67 6 0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 68 6 0.00 0.00 -0.00 0.02 0.01 0.04 0.05 0.03 0.09 69 6 0.01 -0.00 -0.00 -0.02 -0.01 -0.04 -0.05 -0.03 -0.09 70 1 0.01 0.00 0.00 -0.05 -0.03 -0.08 -0.11 -0.06 -0.20 71 1 0.00 0.01 -0.00 0.05 0.02 0.08 0.11 0.06 0.19 72 1 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 73 1 0.00 0.01 -0.00 -0.05 -0.02 -0.08 -0.11 -0.06 -0.18 74 1 0.01 0.00 0.00 0.05 0.03 0.09 0.11 0.06 0.21 37 38 39 A A A Frequencies -- 415.9881 417.3805 418.6481 Red. masses -- 3.0076 2.9970 3.0443 Frc consts -- 0.3066 0.3076 0.3144 IR Inten -- 0.3256 0.0474 0.1410 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 -0.01 0.01 3 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 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 -0.01 -0.01 6 6 -0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.00 -0.01 7 6 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.00 0.00 -0.00 8 6 -0.01 -0.00 0.01 0.07 0.01 -0.06 0.01 0.00 -0.01 9 6 0.01 0.00 -0.01 -0.06 -0.01 0.05 -0.01 -0.00 0.01 10 6 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.00 -0.00 -0.00 11 6 -0.01 -0.00 0.01 0.07 0.01 -0.06 0.01 0.00 -0.01 12 6 0.01 0.00 -0.01 -0.06 -0.01 0.05 -0.01 0.00 0.01 13 1 0.03 0.00 -0.03 -0.13 -0.02 0.11 -0.02 0.00 0.02 14 1 -0.02 -0.01 0.02 0.15 0.02 -0.13 0.02 0.00 -0.02 15 1 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.00 -0.00 -0.01 16 1 0.03 0.00 -0.03 -0.13 -0.02 0.10 -0.02 -0.01 0.02 17 1 -0.02 -0.00 0.02 0.16 0.02 -0.13 0.02 0.00 -0.01 18 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 0.07 -0.08 -0.01 -0.01 0.01 0.00 0.04 -0.04 -0.00 20 6 -0.07 0.07 0.01 0.01 -0.01 -0.00 -0.03 0.03 0.01 21 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 22 6 0.07 -0.07 -0.01 -0.01 0.01 0.00 0.03 -0.04 -0.00 23 6 -0.07 0.08 0.01 0.01 -0.01 -0.00 -0.03 0.03 0.01 24 1 -0.15 0.16 0.02 0.03 -0.03 -0.01 -0.07 0.07 0.02 25 1 0.15 -0.16 -0.02 -0.02 0.02 0.00 0.07 -0.08 -0.01 26 1 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 -0.00 27 1 -0.15 0.16 0.02 0.03 -0.03 -0.00 -0.07 0.07 0.01 28 1 0.15 -0.16 -0.02 -0.02 0.02 0.00 0.08 -0.08 -0.01 29 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 30 8 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 0.00 32 6 -0.00 -0.01 -0.00 0.00 0.02 0.00 -0.01 -0.20 -0.01 33 6 -0.00 0.00 0.00 0.00 -0.02 -0.00 0.01 0.19 0.01 34 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 35 6 -0.00 -0.01 -0.00 0.00 0.02 0.00 -0.01 -0.20 -0.01 36 6 0.00 0.00 -0.00 -0.00 -0.02 0.00 0.01 0.22 0.01 37 1 0.00 0.01 -0.00 -0.00 -0.05 -0.00 0.02 0.44 0.03 38 1 0.00 -0.02 -0.00 0.00 0.05 0.00 -0.02 -0.43 -0.03 39 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 40 1 -0.00 0.01 0.00 0.00 -0.04 -0.00 0.02 0.40 0.03 41 1 -0.00 -0.02 -0.00 0.01 0.05 0.01 -0.02 -0.43 -0.03 42 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 43 6 -0.13 -0.12 0.00 0.04 0.04 0.00 0.03 0.03 -0.00 44 6 0.12 0.11 -0.00 -0.04 -0.03 0.00 -0.03 -0.03 -0.00 45 6 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 46 6 -0.13 -0.11 0.00 0.04 0.04 -0.00 0.03 0.03 -0.00 47 6 0.13 0.12 -0.00 -0.04 -0.03 0.00 -0.04 -0.03 -0.00 48 1 0.28 0.25 -0.01 -0.07 -0.07 0.00 -0.08 -0.06 0.00 49 1 -0.27 -0.24 0.01 0.09 0.08 -0.00 0.06 0.05 0.00 50 1 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.01 0.00 0.00 51 1 0.27 0.24 -0.01 -0.08 -0.07 0.00 -0.06 -0.06 0.00 52 1 -0.27 -0.25 0.01 0.09 0.08 0.00 0.06 0.05 -0.01 53 6 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 54 6 -0.02 -0.00 0.03 -0.05 -0.02 0.09 -0.00 0.00 0.00 55 6 0.01 0.00 -0.03 0.04 0.01 -0.08 0.00 0.00 -0.00 56 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 57 6 -0.02 -0.00 0.03 -0.05 -0.01 0.08 -0.00 -0.00 -0.00 58 6 0.02 0.00 -0.03 0.05 0.01 -0.08 0.00 0.00 -0.00 59 1 0.03 0.01 -0.06 0.11 0.03 -0.17 0.00 0.00 -0.01 60 1 -0.04 -0.01 0.07 -0.10 -0.02 0.17 -0.00 -0.00 -0.00 61 1 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.00 -0.00 0.01 62 1 0.03 0.01 -0.06 0.09 0.02 -0.17 0.01 0.00 -0.01 63 1 -0.04 -0.01 0.07 -0.10 -0.03 0.19 0.00 0.00 0.00 64 6 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 65 6 0.03 0.02 0.05 0.07 0.04 0.14 0.01 0.00 0.01 66 6 -0.03 -0.01 -0.05 -0.07 -0.04 -0.12 -0.01 -0.00 -0.01 67 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 68 6 0.03 0.01 0.05 0.08 0.04 0.13 0.00 0.00 0.01 69 6 -0.03 -0.01 -0.05 -0.07 -0.03 -0.13 -0.01 -0.00 -0.01 70 1 -0.06 -0.03 -0.10 -0.15 -0.08 -0.28 -0.01 -0.01 -0.02 71 1 0.06 0.03 0.11 0.17 0.08 0.28 0.01 0.01 0.02 72 1 -0.00 -0.00 -0.00 -0.01 -0.01 -0.02 -0.00 0.00 -0.00 73 1 -0.06 -0.03 -0.09 -0.15 -0.08 -0.26 -0.01 -0.01 -0.02 74 1 0.06 0.03 0.11 0.16 0.09 0.31 0.01 0.00 0.02 40 41 42 A A A Frequencies -- 422.1915 449.2471 457.2639 Red. masses -- 3.0551 4.9831 5.4871 Frc consts -- 0.3208 0.5925 0.6760 IR Inten -- 0.0498 0.6546 0.5571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.08 0.02 0.02 0.04 0.08 0.01 2 6 -0.00 -0.00 0.00 0.11 0.06 -0.12 0.00 -0.01 0.19 3 6 -0.00 -0.00 0.00 0.11 0.07 -0.03 0.02 0.04 0.09 4 6 0.00 -0.01 0.00 0.07 -0.02 0.07 0.04 0.17 -0.01 5 6 0.01 -0.01 -0.00 0.13 -0.07 0.01 0.05 0.03 -0.11 6 6 0.01 -0.00 -0.00 0.14 0.00 -0.03 0.06 0.02 -0.17 7 6 0.01 0.00 -0.01 0.11 -0.01 -0.09 0.10 0.05 -0.08 8 6 0.08 0.01 -0.07 -0.03 0.02 0.00 0.00 -0.02 0.04 9 6 -0.08 -0.01 0.06 -0.07 0.03 0.04 -0.03 -0.05 0.05 10 6 0.00 0.01 -0.00 0.06 0.05 -0.09 0.10 -0.04 -0.05 11 6 0.07 0.02 -0.06 -0.06 -0.00 0.02 -0.03 -0.01 0.05 12 6 -0.08 -0.01 0.07 -0.06 -0.02 0.00 0.00 0.02 0.06 13 1 -0.18 -0.02 0.15 -0.14 -0.01 0.07 -0.06 0.00 0.11 14 1 0.16 0.03 -0.13 -0.11 -0.02 0.10 -0.14 -0.00 0.08 15 1 -0.00 0.00 -0.00 0.13 0.07 -0.15 0.17 -0.04 -0.12 16 1 -0.17 -0.02 0.14 -0.15 0.01 0.11 -0.11 -0.06 0.12 17 1 0.16 0.02 -0.13 -0.14 0.02 0.03 -0.03 -0.04 0.13 18 6 0.00 -0.00 0.00 0.11 -0.11 -0.04 0.04 0.03 0.01 19 6 -0.00 0.00 0.00 -0.05 0.02 0.01 0.01 0.00 0.07 20 6 -0.00 0.00 0.00 -0.06 0.04 0.03 -0.01 -0.01 0.04 21 6 0.00 -0.00 -0.00 0.06 -0.11 0.01 -0.06 -0.07 0.02 22 6 -0.00 0.00 0.00 -0.06 0.05 0.00 -0.05 -0.04 0.00 23 6 -0.00 0.00 0.00 -0.04 0.02 -0.02 -0.03 -0.02 0.02 24 1 -0.01 0.01 0.00 -0.12 0.10 -0.00 -0.05 -0.06 0.09 25 1 -0.00 0.00 0.00 -0.12 0.15 0.02 -0.04 -0.04 0.00 26 1 0.01 -0.01 -0.00 0.14 -0.19 0.00 -0.05 -0.08 0.01 27 1 -0.01 0.01 0.00 -0.14 0.12 0.04 0.01 0.02 -0.01 28 1 -0.00 0.00 0.00 -0.15 0.08 0.02 -0.01 -0.01 0.07 29 6 0.00 -0.00 -0.00 0.04 -0.02 0.09 0.03 0.18 -0.04 30 8 -0.00 0.00 -0.00 -0.02 0.00 0.10 -0.04 -0.06 -0.06 31 6 0.00 -0.00 -0.00 0.04 -0.02 -0.01 0.01 0.16 0.02 32 6 -0.00 0.01 0.00 -0.04 0.01 -0.01 -0.01 -0.02 0.01 33 6 -0.00 -0.00 -0.00 -0.06 0.02 0.00 -0.01 -0.09 -0.00 34 6 -0.00 -0.00 -0.00 -0.08 -0.01 -0.02 -0.01 0.12 -0.00 35 6 -0.00 0.01 -0.00 -0.02 0.01 -0.03 -0.01 -0.06 -0.01 36 6 -0.00 -0.00 -0.00 -0.01 0.01 -0.05 -0.01 -0.06 -0.00 37 1 -0.00 -0.00 -0.00 -0.03 0.03 -0.04 -0.03 -0.18 -0.01 38 1 0.00 0.01 0.00 0.01 0.02 0.00 -0.02 -0.16 -0.02 39 1 -0.00 -0.01 -0.00 -0.08 -0.03 -0.01 0.00 0.23 0.00 40 1 -0.00 -0.00 -0.00 -0.04 0.03 -0.00 -0.00 -0.22 -0.01 41 1 -0.00 0.01 0.00 -0.07 0.02 -0.05 -0.02 -0.10 0.00 42 6 0.00 0.00 0.00 0.10 0.07 -0.01 0.02 0.06 -0.02 43 6 -0.02 -0.02 0.00 -0.03 -0.01 0.00 0.00 -0.02 -0.03 44 6 0.02 0.01 -0.00 -0.06 -0.02 0.00 0.01 -0.05 -0.01 45 6 0.00 0.00 0.00 0.05 0.08 0.01 0.06 -0.01 -0.02 46 6 -0.02 -0.02 0.00 -0.04 -0.03 0.02 -0.01 -0.02 -0.02 47 6 0.02 0.02 0.00 -0.03 -0.02 0.02 -0.02 0.00 -0.05 48 1 0.03 0.03 -0.00 -0.10 -0.07 0.02 -0.05 -0.03 -0.04 49 1 -0.04 -0.04 0.00 -0.10 -0.09 0.00 -0.06 -0.03 0.02 50 1 0.01 0.01 0.00 0.11 0.14 0.01 0.09 0.01 -0.00 51 1 0.03 0.03 -0.00 -0.11 -0.09 0.00 -0.02 -0.08 -0.01 52 1 -0.05 -0.04 0.00 -0.08 -0.04 0.02 -0.01 -0.07 -0.07 53 6 -0.00 0.00 0.00 0.09 0.03 -0.12 -0.07 0.02 0.13 54 6 0.09 0.02 -0.16 -0.06 -0.01 0.04 -0.03 0.04 -0.04 55 6 -0.08 -0.02 0.15 -0.07 -0.02 0.03 0.01 0.02 -0.08 56 6 0.01 -0.00 0.00 0.02 -0.02 -0.13 -0.09 -0.07 0.07 57 6 0.09 0.02 -0.14 -0.05 -0.04 0.06 0.01 -0.04 -0.08 58 6 -0.09 -0.02 0.16 -0.01 -0.04 0.02 -0.01 -0.01 -0.06 59 1 -0.19 -0.05 0.33 -0.07 -0.06 0.08 -0.02 -0.01 -0.17 60 1 0.18 0.04 -0.31 -0.10 -0.03 0.18 0.06 -0.02 -0.16 61 1 0.01 -0.00 -0.01 0.08 0.00 -0.24 -0.14 -0.09 0.16 62 1 -0.16 -0.04 0.31 -0.10 -0.03 0.12 0.11 0.04 -0.15 63 1 0.19 0.05 -0.33 -0.12 -0.06 0.12 0.01 0.03 -0.12 64 6 0.00 0.00 0.00 0.03 0.00 0.02 0.04 -0.03 0.06 65 6 0.03 0.02 0.05 -0.02 -0.02 0.02 0.02 -0.06 0.01 66 6 -0.03 -0.02 -0.05 -0.04 -0.02 0.01 -0.00 -0.02 -0.04 67 6 0.00 -0.00 0.00 -0.05 0.00 0.05 -0.00 0.02 0.05 68 6 0.03 0.01 0.05 -0.04 0.01 0.01 -0.04 -0.01 0.01 69 6 -0.03 -0.02 -0.06 -0.03 0.01 0.01 -0.03 -0.05 -0.00 70 1 -0.06 -0.03 -0.12 -0.06 -0.01 0.01 -0.10 -0.09 -0.03 71 1 0.06 0.03 0.09 -0.03 -0.00 -0.02 -0.08 -0.01 -0.02 72 1 0.00 -0.00 0.01 -0.05 0.01 0.06 0.01 0.06 0.07 73 1 -0.06 -0.03 -0.10 -0.03 -0.01 -0.02 0.00 -0.02 -0.11 74 1 0.05 0.03 0.10 -0.05 -0.02 0.00 0.03 -0.07 -0.03 43 44 45 A A A Frequencies -- 494.1628 509.4004 512.8666 Red. masses -- 4.4455 4.3087 3.7413 Frc consts -- 0.6396 0.6587 0.5798 IR Inten -- 4.9716 4.5561 0.6926 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.07 0.08 0.05 -0.07 0.03 0.00 -0.01 -0.01 2 6 -0.02 0.06 -0.03 0.06 -0.10 0.06 0.00 -0.02 0.02 3 6 -0.03 0.02 -0.07 0.07 -0.06 0.05 0.03 0.06 -0.07 4 6 0.03 -0.03 -0.03 0.03 -0.01 -0.02 -0.00 -0.03 -0.01 5 6 0.04 0.06 0.06 -0.02 -0.08 -0.11 0.02 0.02 0.04 6 6 0.04 0.09 0.11 -0.03 -0.09 -0.03 0.01 0.00 0.03 7 6 -0.01 -0.03 -0.03 -0.15 -0.03 0.16 -0.01 -0.02 0.01 8 6 -0.03 -0.02 -0.03 0.01 0.03 0.02 -0.01 0.00 -0.00 9 6 -0.01 0.02 -0.01 0.07 0.02 -0.06 0.00 0.01 -0.01 10 6 0.01 0.02 0.01 -0.13 0.00 0.07 -0.01 0.01 0.00 11 6 0.00 -0.01 0.01 0.06 0.02 -0.08 0.00 -0.00 -0.01 12 6 -0.01 -0.04 -0.03 -0.00 0.01 0.00 -0.01 -0.01 -0.01 13 1 -0.02 -0.07 -0.01 0.12 0.08 -0.12 0.00 -0.01 -0.02 14 1 0.01 -0.03 0.05 0.22 0.04 -0.22 0.02 -0.01 -0.01 15 1 0.02 0.03 0.02 -0.19 -0.01 0.11 -0.02 0.02 0.01 16 1 -0.02 0.05 -0.00 0.24 0.01 -0.19 0.02 0.01 -0.02 17 1 -0.07 -0.01 -0.05 0.15 0.05 -0.09 -0.01 0.01 -0.03 18 6 0.02 -0.00 -0.03 0.01 -0.01 0.03 0.01 -0.01 -0.01 19 6 -0.01 -0.01 -0.00 0.02 0.01 0.02 -0.01 -0.00 -0.01 20 6 -0.01 -0.01 0.02 0.01 0.02 -0.01 -0.01 0.00 0.01 21 6 -0.01 -0.03 0.02 0.01 0.00 -0.02 0.01 -0.01 0.00 22 6 -0.01 0.00 -0.01 -0.01 -0.00 0.01 -0.00 0.01 -0.00 23 6 -0.02 -0.01 -0.03 0.01 0.00 0.04 -0.00 -0.00 -0.02 24 1 -0.03 0.00 -0.02 0.01 -0.00 0.06 -0.01 0.01 -0.02 25 1 -0.00 0.04 0.00 -0.04 -0.02 0.01 -0.01 0.03 0.00 26 1 -0.01 -0.03 0.02 0.01 -0.01 -0.03 0.01 -0.01 0.01 27 1 -0.02 0.01 0.02 0.01 0.03 -0.03 -0.02 0.01 0.01 28 1 -0.06 -0.02 -0.00 0.05 0.04 0.03 -0.03 -0.00 -0.01 29 6 0.04 -0.01 -0.09 0.03 -0.02 -0.05 -0.01 -0.03 -0.02 30 8 -0.09 0.02 -0.10 -0.05 0.00 -0.06 0.00 0.01 -0.03 31 6 0.00 -0.10 0.01 0.01 0.07 0.02 -0.01 -0.17 -0.01 32 6 -0.01 -0.00 0.03 -0.01 0.00 0.02 -0.00 -0.01 0.00 33 6 0.01 0.05 0.01 -0.01 -0.04 0.00 0.00 0.08 0.00 34 6 -0.01 -0.06 -0.02 -0.01 0.05 -0.01 -0.00 -0.11 -0.01 35 6 -0.01 0.04 -0.01 -0.01 -0.03 -0.01 0.00 0.07 0.00 36 6 -0.01 0.02 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 37 1 -0.03 0.09 0.02 -0.03 -0.07 0.00 0.01 0.13 0.01 38 1 -0.01 0.12 -0.01 -0.01 -0.10 -0.02 0.01 0.22 0.01 39 1 -0.01 -0.11 -0.03 -0.01 0.08 -0.01 -0.01 -0.16 -0.01 40 1 0.03 0.13 0.01 0.01 -0.11 -0.01 0.02 0.23 0.01 41 1 -0.01 0.06 0.03 -0.02 -0.05 0.01 0.01 0.11 0.01 42 6 -0.06 -0.07 0.02 0.13 0.09 -0.04 0.17 0.14 0.01 43 6 0.01 -0.00 0.03 -0.02 0.02 -0.03 0.01 0.00 0.03 44 6 0.02 0.04 0.00 -0.06 -0.03 -0.00 -0.08 -0.05 0.01 45 6 -0.05 -0.04 -0.01 0.05 0.09 0.03 0.10 0.10 -0.01 46 6 0.03 0.02 -0.01 -0.05 -0.04 0.03 -0.06 -0.07 0.00 47 6 0.02 -0.01 0.02 -0.01 0.00 0.00 0.02 -0.01 0.03 48 1 0.09 0.03 0.02 -0.14 -0.04 0.01 -0.09 -0.14 0.03 49 1 0.10 0.07 -0.03 -0.15 -0.14 0.03 -0.21 -0.22 -0.01 50 1 -0.08 -0.06 -0.01 0.09 0.13 0.03 0.15 0.16 -0.02 51 1 0.07 0.11 0.00 -0.14 -0.17 -0.00 -0.25 -0.18 0.02 52 1 0.05 0.05 0.04 -0.11 -0.05 -0.01 -0.13 -0.10 0.06 53 6 -0.00 -0.02 0.05 0.01 0.04 -0.07 -0.11 -0.02 0.18 54 6 0.01 -0.03 -0.00 -0.03 0.04 -0.00 -0.01 0.02 0.01 55 6 0.00 -0.01 -0.03 -0.01 0.00 0.03 0.05 0.02 -0.08 56 6 -0.03 -0.01 0.02 0.03 -0.01 -0.04 -0.06 -0.02 0.11 57 6 0.02 0.00 -0.01 -0.03 -0.02 0.02 0.03 0.01 -0.09 58 6 0.03 -0.02 -0.00 -0.04 0.03 -0.02 -0.02 0.01 -0.01 59 1 0.07 -0.01 -0.03 -0.09 0.02 0.02 0.05 0.03 -0.17 60 1 0.05 0.03 -0.04 -0.07 -0.06 0.07 0.12 0.03 -0.26 61 1 -0.05 0.00 0.05 0.05 -0.02 -0.06 -0.09 -0.04 0.18 62 1 0.01 -0.01 -0.08 -0.01 0.00 0.11 0.16 0.05 -0.25 63 1 0.02 -0.05 -0.04 -0.05 0.07 0.07 0.08 0.05 -0.13 64 6 0.14 0.06 0.25 0.08 0.06 0.11 -0.02 -0.01 -0.06 65 6 0.00 -0.01 -0.01 -0.02 0.03 -0.00 -0.00 0.00 0.00 66 6 -0.06 -0.03 -0.12 -0.05 -0.02 -0.05 0.01 0.00 0.02 67 6 0.09 0.05 0.16 0.03 0.02 0.09 -0.02 -0.01 -0.02 68 6 -0.06 -0.03 -0.10 -0.02 -0.00 -0.07 0.01 0.01 0.02 69 6 -0.01 -0.02 -0.02 0.00 0.04 -0.01 -0.01 0.01 -0.01 70 1 -0.13 -0.09 -0.21 -0.04 0.02 -0.12 0.01 0.02 0.04 71 1 -0.19 -0.09 -0.31 -0.05 -0.05 -0.19 0.05 0.02 0.07 72 1 0.15 0.09 0.27 0.06 0.01 0.14 -0.03 -0.02 -0.04 73 1 -0.17 -0.09 -0.34 -0.12 -0.05 -0.15 0.03 0.01 0.07 74 1 -0.09 -0.06 -0.18 -0.11 0.02 -0.07 0.01 0.02 0.05 46 47 48 A A A Frequencies -- 521.1122 552.3744 557.8077 Red. masses -- 3.7430 5.4035 4.6421 Frc consts -- 0.5989 0.9714 0.8510 IR Inten -- 2.5964 16.5266 24.3582 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.01 -0.12 0.08 0.02 -0.08 -0.08 0.01 2 6 0.02 -0.06 0.04 -0.10 0.04 0.03 -0.06 -0.06 -0.08 3 6 0.02 -0.04 0.05 -0.11 0.06 0.06 -0.05 -0.02 -0.09 4 6 0.02 -0.03 0.01 -0.13 0.04 -0.01 -0.08 -0.05 -0.00 5 6 -0.01 0.01 -0.01 -0.09 -0.02 -0.11 -0.08 -0.05 0.08 6 6 0.00 -0.07 -0.08 -0.09 0.04 -0.10 -0.06 -0.04 0.06 7 6 0.11 0.03 -0.07 -0.04 0.07 -0.03 0.13 0.01 -0.09 8 6 0.03 0.02 0.02 -0.01 -0.03 -0.02 0.04 0.02 -0.00 9 6 -0.04 -0.01 0.04 -0.01 -0.06 -0.02 -0.06 -0.01 0.06 10 6 0.06 0.01 -0.06 0.05 -0.08 0.04 0.08 0.02 -0.08 11 6 -0.05 0.00 0.03 0.03 0.01 0.04 -0.07 -0.01 0.05 12 6 0.02 0.03 0.01 0.03 0.04 0.05 0.03 0.01 -0.02 13 1 -0.06 0.05 0.07 0.05 -0.02 0.06 -0.10 0.01 0.08 14 1 -0.16 -0.00 0.10 -0.02 0.04 -0.03 -0.23 -0.03 0.18 15 1 0.08 0.00 -0.10 0.05 -0.08 0.04 0.09 0.02 -0.10 16 1 -0.13 -0.06 0.13 -0.02 -0.00 -0.02 -0.21 -0.05 0.19 17 1 -0.04 0.00 0.10 0.06 -0.06 0.05 -0.09 0.00 0.09 18 6 -0.19 0.20 0.03 0.07 -0.08 0.03 -0.04 -0.07 0.02 19 6 -0.02 0.00 0.00 0.03 0.00 0.03 -0.01 -0.01 -0.06 20 6 0.07 -0.09 -0.02 -0.03 0.04 -0.02 -0.01 0.02 -0.05 21 6 -0.12 0.12 0.02 0.05 -0.04 -0.03 0.07 0.05 -0.03 22 6 0.09 -0.09 -0.02 -0.03 0.04 0.01 0.03 0.03 0.04 23 6 -0.01 0.02 -0.01 0.03 -0.00 0.05 0.02 0.01 0.03 24 1 0.14 -0.15 -0.03 -0.03 0.05 0.07 0.03 0.08 -0.03 25 1 0.27 -0.28 -0.05 -0.15 0.08 0.02 -0.04 0.02 0.03 26 1 -0.17 0.19 0.04 0.07 -0.06 -0.04 0.07 0.05 -0.04 27 1 0.25 -0.29 -0.04 -0.10 0.14 -0.02 -0.06 0.00 0.02 28 1 0.14 -0.17 -0.03 0.01 0.10 0.05 0.02 0.05 -0.05 29 6 0.02 -0.01 0.02 -0.09 0.13 0.01 -0.06 -0.15 -0.02 30 8 -0.01 -0.01 0.02 0.05 -0.04 0.02 0.03 0.04 -0.00 31 6 0.01 -0.12 -0.00 -0.08 -0.13 -0.04 -0.03 0.17 -0.01 32 6 -0.00 -0.01 0.01 0.03 -0.02 -0.05 0.02 0.04 -0.03 33 6 -0.01 0.05 0.01 0.04 0.07 -0.03 0.02 -0.09 -0.03 34 6 -0.02 -0.07 -0.01 0.08 -0.10 0.03 0.06 0.11 0.03 35 6 -0.00 0.05 -0.00 0.02 0.06 0.06 0.00 -0.08 0.03 36 6 -0.00 -0.01 -0.01 -0.00 -0.02 0.04 0.00 0.03 0.02 37 1 -0.01 0.08 -0.00 0.09 0.10 0.03 0.04 -0.13 0.00 38 1 0.01 0.16 0.01 -0.01 0.23 0.02 -0.03 -0.28 -0.01 39 1 -0.02 -0.10 -0.01 0.08 -0.13 0.03 0.06 0.14 0.03 40 1 0.01 0.16 0.02 -0.02 0.23 -0.01 -0.04 -0.29 -0.03 41 1 -0.01 0.08 0.00 0.08 0.08 0.00 0.03 -0.10 -0.01 42 6 0.04 0.04 -0.02 0.03 0.13 0.04 0.08 0.04 0.01 43 6 -0.01 0.01 -0.02 0.04 -0.01 0.05 0.02 0.01 0.02 44 6 -0.02 -0.01 0.00 -0.00 -0.07 0.04 -0.05 -0.02 -0.00 45 6 0.02 0.03 0.01 0.12 -0.02 -0.05 0.03 0.06 -0.01 46 6 -0.02 -0.01 0.01 -0.03 -0.04 -0.06 -0.03 -0.03 0.00 47 6 -0.00 0.01 -0.01 0.01 0.02 -0.05 0.03 -0.00 0.04 48 1 -0.05 -0.01 -0.01 -0.00 -0.11 -0.05 -0.03 -0.07 0.04 49 1 -0.06 -0.05 0.02 -0.15 -0.10 0.01 -0.10 -0.12 -0.03 50 1 0.03 0.04 0.01 0.12 -0.01 -0.06 0.04 0.07 -0.01 51 1 -0.05 -0.07 0.00 -0.15 -0.10 0.04 -0.14 -0.09 -0.00 52 1 -0.05 -0.03 -0.02 -0.01 -0.12 -0.02 -0.05 -0.03 0.05 53 6 0.03 0.02 -0.08 0.07 -0.01 -0.11 -0.07 -0.06 -0.00 54 6 -0.01 0.01 -0.00 0.04 -0.04 -0.01 0.03 -0.03 0.03 55 6 -0.01 -0.00 0.04 -0.03 -0.02 0.05 0.05 -0.01 0.00 56 6 0.03 0.00 -0.04 0.05 0.04 -0.07 0.04 0.06 0.07 57 6 -0.02 -0.01 0.03 -0.03 0.01 0.06 -0.01 0.05 -0.02 58 6 -0.01 0.02 -0.01 0.04 -0.01 -0.01 -0.03 0.04 -0.01 59 1 -0.05 0.00 0.05 0.02 -0.03 0.12 0.06 0.06 -0.00 60 1 -0.07 -0.04 0.11 -0.10 0.00 0.21 0.00 0.00 -0.08 61 1 0.05 0.00 -0.06 0.05 0.05 -0.09 0.04 0.05 0.07 62 1 -0.05 -0.01 0.12 -0.15 -0.04 0.16 0.02 -0.02 -0.08 63 1 -0.04 0.02 0.07 -0.03 -0.06 0.10 0.07 0.04 0.02 64 6 0.03 0.03 0.05 -0.03 -0.01 0.10 -0.00 0.05 0.10 65 6 -0.00 0.02 0.01 0.02 0.02 0.00 0.01 0.07 0.01 66 6 -0.02 -0.01 -0.02 0.01 0.03 -0.06 -0.02 0.01 -0.05 67 6 0.01 0.00 0.04 0.10 0.03 -0.01 0.09 0.00 0.03 68 6 -0.01 -0.01 -0.02 0.00 -0.05 -0.03 0.00 -0.05 -0.04 69 6 -0.00 0.02 -0.00 0.02 -0.08 0.03 0.01 0.01 0.01 70 1 -0.02 0.00 -0.05 0.02 -0.07 -0.06 0.01 0.01 -0.11 71 1 -0.03 -0.03 -0.08 -0.11 -0.03 -0.07 -0.06 -0.07 -0.14 72 1 0.02 0.00 0.05 0.10 0.04 -0.01 0.09 0.00 0.04 73 1 -0.06 -0.03 -0.07 -0.05 -0.00 -0.11 -0.13 -0.05 -0.12 74 1 -0.03 0.01 -0.04 0.07 -0.04 -0.08 -0.01 0.04 -0.08 49 50 51 A A A Frequencies -- 590.7797 627.1315 630.0527 Red. masses -- 6.6316 6.2182 6.3682 Frc consts -- 1.3637 1.4409 1.4894 IR Inten -- 0.4686 1.8852 0.6058 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 -0.00 -0.06 -0.02 0.00 0.02 -0.07 2 6 0.01 0.14 -0.23 0.03 -0.08 0.06 -0.02 0.05 -0.10 3 6 0.00 0.14 -0.23 0.03 0.06 -0.05 -0.02 -0.03 0.07 4 6 -0.01 -0.01 -0.02 0.00 0.07 0.02 0.01 -0.02 0.06 5 6 0.00 -0.13 -0.23 -0.03 0.09 0.10 0.00 -0.00 0.05 6 6 0.01 -0.12 -0.23 -0.04 -0.07 -0.10 0.01 -0.01 -0.06 7 6 -0.03 0.03 0.06 0.03 0.07 0.05 0.00 0.04 0.03 8 6 -0.00 0.06 0.04 -0.00 0.19 0.02 -0.02 0.10 0.01 9 6 -0.00 -0.01 -0.05 -0.12 0.00 -0.14 -0.06 0.00 -0.10 10 6 -0.04 -0.04 0.01 -0.03 -0.07 -0.05 -0.03 -0.04 -0.01 11 6 0.02 -0.03 -0.03 0.01 -0.18 -0.02 0.02 -0.10 -0.02 12 6 0.03 0.03 0.08 0.13 0.01 0.15 0.06 -0.00 0.10 13 1 0.11 0.08 -0.00 0.11 0.11 0.14 0.07 0.04 0.07 14 1 0.08 0.01 -0.16 -0.08 -0.14 -0.10 0.01 -0.07 -0.10 15 1 -0.00 -0.01 0.02 0.07 0.08 0.08 0.03 0.04 0.07 16 1 0.10 -0.04 -0.13 -0.10 -0.10 -0.13 -0.02 -0.04 -0.12 17 1 0.12 0.05 0.02 0.08 0.15 0.11 0.04 0.07 0.05 18 6 -0.03 0.06 0.06 -0.01 -0.04 -0.07 -0.04 -0.02 -0.05 19 6 -0.01 0.01 0.09 0.04 0.03 -0.15 0.01 0.04 -0.13 20 6 -0.00 -0.04 -0.03 0.09 0.12 0.06 0.09 0.07 0.03 21 6 -0.05 0.03 -0.03 0.06 -0.01 0.06 0.02 0.03 0.05 22 6 0.02 -0.02 -0.04 -0.05 -0.02 0.15 -0.01 -0.04 0.13 23 6 0.03 0.05 0.06 -0.09 -0.11 -0.06 -0.09 -0.07 -0.03 24 1 0.09 -0.06 0.10 -0.11 -0.02 -0.12 -0.05 -0.03 -0.10 25 1 0.06 -0.16 -0.06 -0.06 0.11 0.17 0.04 -0.02 0.13 26 1 -0.01 0.01 0.00 -0.03 -0.03 -0.11 -0.03 -0.00 -0.09 27 1 0.10 -0.10 -0.09 -0.02 0.14 0.14 0.07 0.01 0.10 28 1 0.11 -0.02 0.08 -0.07 0.02 -0.15 -0.02 -0.00 -0.13 29 6 -0.00 -0.02 0.18 0.00 0.00 0.00 0.02 -0.01 0.00 30 8 -0.02 -0.01 0.21 0.00 -0.00 0.00 0.02 0.00 0.00 31 6 -0.02 0.01 0.00 0.00 -0.03 -0.01 0.05 0.01 -0.04 32 6 0.01 0.00 0.01 0.01 -0.03 -0.01 0.09 0.00 -0.03 33 6 0.01 -0.01 0.01 0.01 0.03 0.02 0.04 -0.02 0.12 34 6 0.01 0.01 0.01 -0.01 -0.04 0.00 -0.04 0.01 0.04 35 6 -0.02 -0.01 0.01 -0.01 0.03 0.01 -0.09 -0.00 0.03 36 6 -0.02 0.00 0.02 -0.01 -0.02 -0.02 -0.04 0.02 -0.12 37 1 -0.01 -0.01 0.02 0.00 0.02 -0.02 0.00 0.00 -0.12 38 1 -0.03 -0.02 -0.00 -0.00 0.10 0.02 -0.04 -0.03 0.10 39 1 0.02 0.01 -0.01 0.00 -0.02 -0.01 0.00 0.01 -0.09 40 1 0.01 -0.03 0.01 0.00 0.11 0.02 0.00 -0.04 0.12 41 1 0.03 -0.01 0.03 0.01 0.02 -0.01 0.04 -0.00 -0.09 42 6 -0.02 -0.06 0.05 -0.00 -0.04 0.04 -0.04 0.05 -0.06 43 6 0.03 -0.06 0.06 0.04 -0.08 0.03 -0.11 0.13 -0.04 44 6 0.01 0.02 -0.05 0.04 -0.00 -0.09 -0.03 0.03 0.20 45 6 -0.05 -0.01 -0.03 -0.04 -0.01 -0.04 0.05 -0.04 0.06 46 6 -0.01 0.04 -0.02 -0.04 0.09 -0.03 0.12 -0.13 0.04 47 6 -0.00 -0.02 0.09 -0.03 0.00 0.09 0.03 -0.03 -0.20 48 1 0.10 -0.01 0.09 0.05 0.01 0.09 -0.04 0.02 -0.20 49 1 0.09 0.08 -0.09 0.04 0.12 -0.08 0.06 -0.09 0.15 50 1 -0.01 -0.00 0.00 0.01 -0.03 0.06 -0.04 0.03 -0.14 51 1 0.06 0.14 -0.05 0.06 0.09 -0.10 0.01 -0.04 0.20 52 1 0.08 0.04 0.11 0.07 -0.02 0.07 -0.09 0.07 -0.14 53 6 -0.03 -0.04 0.09 -0.04 0.05 -0.03 0.02 -0.07 0.03 54 6 0.02 -0.04 0.05 -0.11 0.02 -0.07 0.12 -0.03 0.08 55 6 0.02 0.02 -0.05 -0.00 -0.13 -0.01 0.02 0.13 0.01 56 6 -0.04 0.01 0.07 0.05 -0.04 0.01 -0.04 0.06 0.02 57 6 0.01 0.02 -0.06 0.10 -0.01 0.07 -0.12 0.03 -0.09 58 6 -0.00 -0.05 0.04 -0.01 0.14 0.01 -0.02 -0.13 -0.01 59 1 0.12 -0.01 -0.09 -0.08 0.12 -0.02 0.09 -0.10 -0.01 60 1 0.11 0.08 -0.22 0.07 -0.10 0.06 -0.07 0.09 -0.13 61 1 -0.01 0.00 0.04 -0.04 0.07 -0.02 0.08 -0.07 0.03 62 1 0.08 0.04 -0.23 0.05 -0.12 0.05 -0.03 0.12 -0.10 63 1 0.10 -0.05 -0.10 -0.10 0.10 -0.02 0.14 -0.08 0.01 64 6 0.04 0.01 0.04 0.01 0.03 -0.00 0.04 -0.02 0.01 65 6 0.02 -0.01 0.03 0.03 0.04 -0.02 -0.01 -0.05 0.04 66 6 -0.02 -0.02 -0.03 0.03 -0.04 -0.02 -0.04 0.01 -0.00 67 6 0.01 0.02 0.05 0.00 -0.02 0.02 -0.02 0.03 0.03 68 6 -0.02 -0.00 -0.03 -0.03 -0.03 0.01 0.01 0.05 -0.04 69 6 0.01 0.01 0.02 -0.03 0.05 0.01 0.04 -0.01 -0.00 70 1 -0.03 -0.02 -0.03 -0.03 0.06 -0.02 -0.01 -0.05 -0.00 71 1 -0.06 -0.03 -0.12 -0.01 -0.06 -0.03 -0.02 0.04 -0.09 72 1 0.01 0.02 0.06 -0.01 0.03 -0.00 -0.02 -0.03 0.03 73 1 -0.05 -0.03 -0.13 -0.00 -0.06 -0.03 -0.03 0.03 -0.08 74 1 -0.02 -0.02 -0.02 -0.02 0.05 -0.02 -0.02 -0.07 0.01 52 53 54 A A A Frequencies -- 631.3503 633.8591 634.7226 Red. masses -- 6.2347 6.4123 6.3461 Frc consts -- 1.4642 1.5179 1.5063 IR Inten -- 0.1689 0.4290 0.4166 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.00 -0.01 -0.00 0.03 0.01 -0.04 -0.00 2 6 0.10 0.02 -0.02 0.01 0.03 0.02 0.00 -0.01 0.00 3 6 0.10 -0.02 -0.01 0.01 0.02 -0.00 0.01 0.03 -0.01 4 6 -0.00 -0.00 -0.00 0.02 0.00 -0.03 -0.00 0.03 0.00 5 6 -0.10 -0.01 0.01 -0.01 -0.02 0.00 -0.01 0.04 0.01 6 6 -0.10 0.04 0.02 -0.01 -0.02 0.02 -0.01 -0.01 -0.01 7 6 -0.00 0.08 -0.03 0.03 0.01 0.03 -0.00 0.01 0.00 8 6 -0.01 0.06 -0.04 0.01 0.10 0.01 -0.00 0.01 0.00 9 6 -0.10 -0.03 -0.08 -0.06 0.02 -0.06 -0.00 -0.00 -0.01 10 6 0.05 -0.08 -0.01 -0.02 -0.01 -0.04 -0.00 -0.01 0.00 11 6 0.01 -0.06 0.04 -0.00 -0.10 -0.02 0.00 -0.00 -0.00 12 6 0.09 0.03 0.07 0.05 -0.02 0.06 0.01 0.01 0.01 13 1 0.05 0.01 0.11 0.03 0.04 0.06 -0.00 0.01 0.02 14 1 -0.14 -0.04 0.02 -0.04 -0.10 -0.02 -0.00 0.00 -0.01 15 1 0.08 -0.01 0.07 0.02 0.07 0.04 -0.00 -0.00 0.01 16 1 -0.17 -0.02 -0.02 -0.07 -0.05 -0.04 -0.00 -0.01 -0.01 17 1 0.02 0.02 0.07 0.00 0.08 0.05 0.00 0.00 0.02 18 6 -0.01 -0.06 0.09 -0.02 -0.01 -0.00 0.03 0.01 0.02 19 6 -0.04 -0.08 0.08 0.00 0.01 -0.03 -0.00 -0.03 0.07 20 6 -0.14 -0.08 -0.10 0.02 0.02 -0.00 -0.06 -0.03 -0.01 21 6 0.05 0.02 -0.10 0.02 0.02 0.00 -0.01 -0.03 -0.02 22 6 0.03 0.08 -0.09 -0.00 -0.01 0.04 0.00 0.03 -0.08 23 6 0.13 0.07 0.10 -0.02 -0.01 0.01 0.06 0.03 0.01 24 1 0.09 0.11 0.11 -0.00 -0.00 -0.02 0.02 0.03 0.05 25 1 -0.13 0.03 -0.10 -0.00 -0.01 0.04 -0.04 0.05 -0.08 26 1 0.10 0.07 0.07 0.00 0.01 -0.03 0.02 -0.00 0.06 27 1 -0.19 -0.03 -0.09 0.01 0.00 0.02 -0.07 0.02 -0.05 28 1 0.04 0.06 0.10 0.00 0.01 -0.03 -0.01 0.00 0.07 29 6 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 30 8 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 31 6 -0.00 -0.02 -0.00 -0.03 -0.01 0.12 0.00 -0.01 -0.02 32 6 -0.00 -0.02 -0.00 -0.26 0.01 0.12 0.03 -0.01 -0.02 33 6 0.00 0.02 -0.00 -0.14 0.03 -0.27 0.02 0.01 0.03 34 6 0.00 -0.03 -0.00 0.03 0.00 -0.12 -0.00 -0.01 0.02 35 6 0.00 0.02 0.00 0.28 -0.01 -0.13 -0.04 0.01 0.02 36 6 -0.00 -0.02 0.00 0.14 -0.02 0.24 -0.02 -0.00 -0.03 37 1 0.00 0.02 0.00 -0.02 -0.02 0.27 0.00 0.02 -0.03 38 1 0.00 0.07 0.00 0.18 0.01 -0.24 -0.02 0.04 0.03 39 1 0.00 -0.02 -0.00 -0.09 -0.01 0.23 0.01 -0.00 -0.03 40 1 0.00 0.07 0.00 0.02 0.02 -0.30 -0.00 0.03 0.04 41 1 0.00 -0.00 0.00 -0.17 -0.00 0.22 0.02 0.01 -0.03 42 6 0.01 -0.05 -0.10 -0.02 0.01 -0.01 -0.02 0.01 -0.02 43 6 -0.12 0.10 -0.09 -0.03 0.03 -0.00 -0.06 0.04 -0.01 44 6 -0.03 0.07 0.10 -0.00 0.02 0.06 -0.00 0.03 0.09 45 6 -0.05 0.01 0.10 0.01 -0.02 0.02 0.00 -0.03 0.02 46 6 0.13 -0.11 0.09 0.04 -0.03 0.01 0.06 -0.05 0.01 47 6 0.03 -0.07 -0.09 0.00 -0.02 -0.05 0.00 -0.03 -0.07 48 1 -0.03 0.07 -0.10 -0.00 0.00 -0.05 0.00 0.01 -0.08 49 1 0.19 -0.06 0.09 0.04 -0.01 0.04 0.07 -0.00 0.06 50 1 -0.10 0.09 -0.06 -0.01 0.01 -0.04 -0.02 0.01 -0.07 51 1 0.14 0.00 0.10 0.02 0.02 0.06 0.04 0.03 0.09 52 1 -0.08 0.13 -0.09 -0.01 0.03 -0.03 -0.02 0.04 -0.05 53 6 0.00 0.10 0.04 0.04 -0.01 0.02 0.01 -0.01 0.00 54 6 -0.16 0.06 -0.05 0.07 0.01 0.04 0.03 0.00 0.01 55 6 -0.02 -0.10 -0.06 -0.01 0.11 0.02 0.00 0.04 0.01 56 6 -0.03 -0.10 0.01 -0.04 0.01 -0.03 -0.01 0.01 -0.00 57 6 0.16 -0.05 0.06 -0.08 -0.01 -0.04 -0.04 0.00 -0.02 58 6 0.03 0.09 0.06 0.01 -0.10 -0.01 -0.01 -0.03 -0.01 59 1 -0.07 0.08 -0.06 0.04 -0.10 -0.01 0.01 -0.03 -0.00 60 1 0.20 -0.04 -0.01 -0.06 0.06 -0.01 -0.04 0.01 -0.01 61 1 -0.12 0.03 -0.05 0.04 -0.08 -0.01 0.03 -0.03 0.01 62 1 0.14 -0.06 -0.04 -0.03 0.11 0.01 -0.01 0.03 0.00 63 1 -0.13 0.07 -0.09 0.06 -0.06 0.01 0.03 -0.01 0.01 64 6 -0.00 -0.02 0.01 -0.03 0.01 0.01 -0.00 0.13 -0.03 65 6 -0.03 -0.02 0.03 0.00 0.03 -0.02 0.16 0.19 -0.14 66 6 -0.05 0.04 0.01 0.01 0.01 -0.00 0.23 -0.22 -0.07 67 6 0.00 0.02 -0.00 0.02 -0.01 -0.02 0.01 -0.12 0.04 68 6 0.04 0.04 -0.03 -0.00 -0.03 0.02 -0.17 -0.21 0.15 69 6 0.04 -0.03 -0.01 -0.02 -0.01 0.00 -0.21 0.20 0.06 70 1 0.02 -0.04 -0.01 0.01 0.01 -0.00 -0.11 0.27 -0.01 71 1 0.01 0.05 -0.04 -0.01 -0.02 0.04 -0.03 -0.29 0.09 72 1 0.01 -0.06 0.01 0.02 0.01 -0.02 -0.05 0.26 -0.04 73 1 -0.05 0.05 -0.01 -0.00 -0.01 0.03 0.13 -0.29 -0.01 74 1 -0.01 -0.04 0.01 0.01 0.03 -0.01 0.00 0.27 -0.09 55 56 57 A A A Frequencies -- 636.9787 639.1852 646.2520 Red. masses -- 6.5398 6.6290 7.0779 Frc consts -- 1.5634 1.5957 1.7416 IR Inten -- 1.2788 0.3859 8.3539 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.04 -0.00 -0.01 -0.01 0.08 -0.03 -0.06 2 6 0.04 0.01 0.11 0.12 0.01 0.03 -0.00 -0.16 0.00 3 6 0.05 0.01 0.04 0.13 -0.03 -0.03 0.00 -0.15 0.01 4 6 0.04 -0.00 0.01 -0.01 -0.01 -0.01 -0.05 0.02 0.01 5 6 -0.04 -0.02 0.06 -0.12 -0.04 -0.04 -0.02 0.19 0.07 6 6 -0.05 -0.02 0.07 -0.12 0.01 -0.08 -0.02 0.12 -0.04 7 6 0.05 0.02 0.03 -0.07 0.06 -0.10 -0.06 0.12 -0.06 8 6 0.02 0.12 0.00 -0.01 -0.16 -0.06 -0.05 -0.01 -0.07 9 6 -0.09 0.02 -0.08 0.06 -0.07 0.08 -0.07 -0.06 -0.09 10 6 -0.02 -0.01 -0.06 0.10 -0.05 0.08 0.07 -0.12 0.05 11 6 -0.01 -0.14 -0.01 0.01 0.21 0.07 0.04 0.02 0.06 12 6 0.08 -0.02 0.07 -0.04 0.10 -0.06 0.06 0.08 0.07 13 1 0.01 0.05 0.10 -0.03 -0.06 -0.02 0.07 -0.03 0.09 14 1 -0.09 -0.13 0.01 -0.07 0.22 0.06 -0.08 0.07 -0.04 15 1 0.01 0.09 0.07 0.00 -0.18 -0.03 0.08 -0.08 0.09 16 1 -0.14 -0.07 -0.01 -0.02 0.09 0.10 -0.12 0.06 -0.09 17 1 -0.02 0.10 0.08 -0.01 -0.19 0.00 0.03 -0.06 0.04 18 6 -0.02 -0.05 0.07 -0.08 -0.10 -0.00 0.09 0.06 -0.03 19 6 -0.04 -0.07 0.05 0.01 0.01 -0.17 0.03 -0.03 0.10 20 6 -0.12 -0.08 -0.09 0.07 0.09 -0.02 -0.05 -0.01 0.05 21 6 0.05 0.03 -0.08 0.11 0.07 0.00 -0.05 -0.10 0.02 22 6 0.04 0.07 -0.07 -0.02 -0.03 0.21 -0.02 0.04 -0.13 23 6 0.10 0.06 0.08 -0.06 -0.09 0.05 0.05 0.01 -0.07 24 1 0.08 0.09 0.07 -0.03 0.01 -0.07 -0.06 0.03 0.03 25 1 -0.10 0.01 -0.08 -0.10 -0.02 0.21 -0.04 0.18 -0.11 26 1 0.09 0.07 0.06 0.03 0.04 -0.17 -0.04 -0.05 0.11 27 1 -0.16 -0.05 -0.07 -0.03 0.05 0.12 -0.08 0.13 -0.04 28 1 0.03 0.04 0.07 0.02 0.07 -0.16 -0.08 -0.01 0.10 29 6 0.02 0.00 -0.08 -0.00 0.02 0.02 0.03 -0.02 0.07 30 8 -0.01 0.00 -0.10 -0.00 -0.01 0.02 -0.00 -0.00 0.09 31 6 0.06 -0.01 -0.02 -0.01 -0.02 -0.00 -0.06 -0.00 -0.01 32 6 0.07 -0.02 0.00 -0.00 -0.03 -0.01 -0.02 -0.01 -0.03 33 6 0.03 0.00 0.11 0.00 0.03 -0.01 -0.00 0.01 -0.07 34 6 -0.06 -0.01 0.02 0.01 -0.04 -0.00 0.06 -0.02 0.01 35 6 -0.06 0.01 0.00 -0.00 0.03 0.01 0.02 0.01 0.03 36 6 -0.02 -0.00 -0.10 -0.01 -0.03 0.01 -0.01 -0.01 0.06 37 1 -0.02 0.01 -0.10 0.00 0.00 0.01 0.03 0.00 0.06 38 1 0.00 0.03 0.08 -0.01 0.10 0.00 -0.03 0.04 -0.03 39 1 -0.03 -0.01 -0.08 0.01 -0.04 0.00 0.05 -0.01 0.05 40 1 0.04 0.03 0.11 0.00 0.11 0.00 -0.05 0.04 -0.06 41 1 0.00 0.01 -0.07 0.01 -0.00 0.01 0.03 0.00 0.02 42 6 0.01 -0.02 0.05 0.06 -0.10 -0.05 0.08 -0.08 -0.05 43 6 0.08 -0.10 0.02 -0.02 -0.02 -0.08 0.01 -0.01 -0.09 44 6 0.04 -0.03 -0.14 -0.00 0.03 -0.11 -0.02 0.01 -0.12 45 6 -0.03 0.01 -0.05 -0.10 0.06 0.05 -0.07 0.09 0.05 46 6 -0.09 0.11 -0.04 0.02 0.02 0.06 -0.01 0.00 0.06 47 6 -0.04 0.03 0.12 0.01 -0.04 0.09 0.03 -0.02 0.09 48 1 0.02 0.00 0.12 -0.01 0.07 0.09 -0.06 0.03 0.09 49 1 -0.05 0.11 -0.09 0.13 0.02 -0.05 0.01 -0.07 -0.05 50 1 0.04 -0.05 0.11 -0.07 0.06 0.09 -0.07 0.05 0.10 51 1 0.01 0.03 -0.15 0.14 0.01 -0.11 0.03 -0.10 -0.12 52 1 0.07 -0.06 0.08 -0.01 0.07 0.02 -0.06 0.01 0.02 53 6 0.10 0.01 0.05 0.08 0.06 0.07 -0.06 -0.10 -0.06 54 6 0.11 0.06 0.05 0.00 0.08 0.03 0.11 -0.06 0.04 55 6 -0.04 0.22 0.04 -0.03 0.14 -0.02 0.06 0.03 0.05 56 6 -0.09 -0.00 -0.08 -0.10 -0.06 -0.04 0.07 0.11 0.04 57 6 -0.13 -0.04 -0.06 -0.02 -0.05 -0.04 -0.15 0.07 -0.07 58 6 0.03 -0.19 -0.02 0.03 -0.11 0.02 -0.08 -0.01 -0.06 59 1 0.03 -0.19 -0.01 -0.03 -0.12 -0.03 0.01 0.00 0.06 60 1 -0.11 0.10 0.02 0.03 0.08 -0.03 -0.20 -0.03 -0.05 61 1 0.05 -0.18 -0.02 -0.04 -0.14 -0.01 0.13 0.00 0.10 62 1 -0.05 0.22 0.08 0.07 0.16 -0.01 -0.10 -0.00 0.00 63 1 0.06 -0.09 0.03 -0.02 -0.03 -0.02 0.12 0.01 0.09 64 6 -0.04 -0.01 0.01 0.00 0.02 0.00 0.12 -0.01 -0.05 65 6 -0.03 0.01 -0.01 0.02 0.04 -0.00 0.02 -0.09 0.04 66 6 -0.02 0.04 0.02 0.02 -0.03 -0.02 -0.02 -0.06 0.01 67 6 0.02 0.00 -0.04 0.01 -0.01 0.02 -0.10 0.01 0.08 68 6 0.03 0.00 0.01 -0.02 -0.03 0.00 0.00 0.10 -0.05 69 6 0.01 -0.03 -0.02 -0.02 0.04 0.01 0.03 0.07 -0.02 70 1 0.04 -0.01 -0.01 -0.01 0.05 -0.02 -0.06 0.01 0.03 71 1 0.02 0.03 0.05 -0.01 -0.05 -0.04 0.07 0.04 -0.12 72 1 0.03 -0.03 -0.03 0.00 0.02 0.01 -0.09 -0.03 0.08 73 1 -0.02 0.04 0.07 -0.02 -0.05 -0.04 0.05 -0.01 -0.09 74 1 0.01 0.00 -0.00 -0.01 0.05 -0.01 -0.07 -0.06 0.05 58 59 60 A A A Frequencies -- 655.3865 656.2221 676.3111 Red. masses -- 6.9669 5.9837 6.6152 Frc consts -- 1.7631 1.5182 1.7827 IR Inten -- 0.1822 1.9143 0.6931 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.15 0.03 0.16 -0.00 0.08 -0.00 -0.05 2 6 0.03 -0.01 0.08 -0.04 0.16 -0.11 0.03 0.02 0.03 3 6 0.04 -0.03 -0.14 -0.07 -0.19 0.14 -0.01 0.01 0.05 4 6 -0.06 -0.02 -0.14 -0.01 -0.16 0.01 -0.11 0.00 -0.01 5 6 0.06 -0.01 -0.15 0.04 -0.12 -0.08 -0.01 -0.02 0.04 6 6 0.05 0.04 0.12 0.04 0.20 0.13 0.02 -0.03 0.03 7 6 0.04 -0.04 0.03 -0.05 0.08 -0.03 0.04 -0.06 0.04 8 6 0.03 0.07 0.01 -0.08 0.02 -0.07 0.05 0.04 0.04 9 6 -0.04 0.04 -0.01 -0.09 -0.02 -0.14 0.03 0.04 0.05 10 6 -0.02 0.04 -0.05 0.03 -0.09 0.05 -0.04 0.07 -0.05 11 6 -0.02 -0.11 -0.02 0.05 -0.06 0.03 -0.03 -0.06 -0.03 12 6 0.03 -0.06 -0.00 0.04 0.01 0.08 -0.01 -0.06 -0.04 13 1 -0.01 0.00 0.01 0.07 -0.07 0.07 -0.04 0.02 -0.03 14 1 -0.03 -0.13 0.05 0.01 -0.02 -0.06 0.02 -0.09 0.05 15 1 0.00 0.10 0.02 0.08 0.01 0.13 -0.04 0.07 -0.04 16 1 -0.07 -0.04 0.03 -0.09 0.08 -0.16 0.03 -0.07 0.08 17 1 -0.04 0.07 0.01 -0.03 -0.01 -0.01 -0.01 0.06 -0.01 18 6 0.08 0.09 -0.06 -0.03 -0.00 0.01 -0.04 -0.04 0.02 19 6 0.06 0.07 0.06 -0.04 0.05 -0.03 -0.04 -0.01 -0.04 20 6 0.09 0.05 0.10 0.06 -0.02 -0.01 -0.02 -0.03 -0.04 21 6 -0.10 -0.07 0.07 -0.04 0.08 0.01 0.03 0.05 -0.02 22 6 -0.04 -0.05 -0.04 0.03 -0.06 0.04 0.03 0.00 0.04 23 6 -0.06 -0.02 -0.08 -0.06 0.03 0.03 0.00 0.01 0.04 24 1 -0.08 -0.09 0.00 0.01 -0.02 -0.01 0.02 0.04 -0.00 25 1 0.11 0.00 -0.03 0.13 -0.19 0.03 -0.01 -0.06 0.03 26 1 -0.11 -0.10 -0.01 -0.02 0.03 -0.04 0.03 0.06 -0.01 27 1 0.19 0.07 -0.02 0.16 -0.16 -0.00 -0.04 -0.08 0.01 28 1 0.00 -0.05 0.04 0.04 -0.01 -0.04 -0.00 0.03 -0.03 29 6 -0.07 0.01 0.01 0.01 0.01 -0.00 -0.02 -0.00 -0.01 30 8 -0.03 -0.00 0.02 0.00 -0.00 -0.01 0.01 0.00 -0.01 31 6 -0.14 0.02 -0.06 0.01 0.02 0.01 -0.20 0.02 -0.07 32 6 0.06 0.01 -0.11 -0.00 0.05 0.01 0.00 0.01 -0.17 33 6 0.06 -0.01 -0.05 -0.01 -0.04 -0.00 0.02 0.01 -0.17 34 6 0.14 0.00 0.06 -0.01 0.06 -0.00 0.20 -0.02 0.07 35 6 -0.10 -0.01 0.12 0.01 -0.04 -0.01 -0.07 -0.00 0.14 36 6 -0.09 0.01 0.07 0.01 0.04 -0.00 -0.09 -0.00 0.13 37 1 0.05 -0.01 0.04 -0.00 -0.05 -0.00 0.09 -0.01 0.10 38 1 -0.20 -0.03 0.01 0.01 -0.18 -0.01 -0.23 0.01 -0.03 39 1 0.17 -0.01 -0.02 -0.01 0.01 0.01 0.20 -0.02 0.08 40 1 -0.10 -0.03 -0.02 -0.01 -0.19 -0.01 -0.21 0.02 -0.12 41 1 0.13 -0.01 -0.03 -0.01 -0.04 -0.00 0.13 -0.01 -0.03 42 6 0.08 -0.09 -0.07 0.03 -0.00 0.00 -0.03 0.05 0.03 43 6 -0.04 0.04 -0.09 0.09 0.01 -0.03 0.00 -0.02 0.04 44 6 -0.05 0.04 -0.05 -0.03 -0.07 -0.09 0.02 -0.01 0.04 45 6 -0.08 0.09 0.08 0.05 0.08 -0.01 0.03 -0.05 -0.03 46 6 0.07 -0.08 0.09 -0.10 0.01 -0.00 -0.02 0.04 -0.04 47 6 0.07 -0.07 0.06 0.04 0.07 0.05 -0.04 0.03 -0.04 48 1 -0.01 0.03 0.06 -0.06 -0.02 0.05 -0.00 -0.02 -0.04 49 1 0.12 -0.14 -0.03 -0.25 -0.15 -0.02 -0.04 0.08 0.02 50 1 -0.10 0.12 0.02 0.03 -0.00 0.08 0.03 -0.06 -0.02 51 1 0.05 -0.08 -0.04 -0.19 -0.22 -0.08 -0.01 0.05 0.04 52 1 -0.08 0.09 0.02 -0.01 -0.06 0.00 0.03 -0.04 -0.01 53 6 0.05 0.03 0.03 0.02 0.03 0.03 0.05 0.05 0.05 54 6 0.02 0.05 -0.02 -0.04 -0.01 -0.01 -0.02 0.06 -0.01 55 6 -0.04 0.07 0.02 -0.02 -0.04 -0.03 -0.04 0.06 -0.00 56 6 -0.03 -0.03 -0.07 -0.03 -0.04 -0.00 -0.05 -0.06 -0.05 57 6 -0.01 -0.04 0.02 0.09 -0.01 0.03 0.04 -0.05 0.03 58 6 0.05 -0.05 -0.01 0.05 -0.00 0.05 0.06 -0.04 0.02 59 1 0.00 -0.06 -0.02 0.05 -0.00 -0.01 0.00 -0.05 -0.04 60 1 -0.02 0.03 0.10 0.13 0.05 -0.00 0.07 0.05 0.05 61 1 -0.01 -0.06 -0.05 -0.08 0.04 -0.05 -0.04 -0.06 -0.06 62 1 -0.03 0.07 0.11 0.03 -0.03 -0.06 0.04 0.08 0.05 63 1 -0.02 -0.02 -0.01 -0.03 -0.05 -0.05 -0.04 -0.01 -0.04 64 6 -0.11 -0.00 0.05 0.02 0.01 -0.03 0.16 -0.00 -0.10 65 6 -0.05 0.07 -0.04 0.04 -0.02 -0.04 0.07 -0.14 0.04 66 6 -0.00 0.09 0.01 0.08 -0.07 -0.00 0.02 -0.15 -0.01 67 6 0.09 -0.01 -0.10 -0.04 -0.02 0.00 -0.16 0.01 0.12 68 6 0.02 -0.07 0.05 -0.05 -0.02 0.05 -0.01 0.14 -0.07 69 6 -0.02 -0.09 -0.00 -0.06 0.03 0.00 0.04 0.14 -0.03 70 1 0.08 -0.02 -0.00 -0.05 0.03 0.04 -0.08 0.06 0.08 71 1 -0.03 0.01 0.17 0.02 -0.03 0.09 0.15 0.04 -0.16 72 1 0.10 0.00 -0.07 -0.05 0.09 -0.00 -0.14 0.00 0.15 73 1 -0.04 0.05 0.16 0.12 -0.04 0.03 0.16 -0.04 -0.14 74 1 0.07 0.04 -0.02 0.02 0.01 0.00 -0.06 -0.07 0.11 61 62 63 A A A Frequencies -- 692.4586 696.4358 706.6812 Red. masses -- 6.3926 7.1455 4.3367 Frc consts -- 1.8060 2.0420 1.2760 IR Inten -- 5.1766 1.3701 3.8886 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.04 -0.16 -0.03 0.09 -0.06 0.00 0.06 -0.00 2 6 0.07 0.03 -0.08 0.04 0.03 -0.16 -0.04 -0.03 0.10 3 6 0.06 -0.08 0.18 0.03 -0.11 0.12 -0.03 0.05 -0.13 4 6 -0.06 -0.04 0.12 -0.02 0.12 0.07 -0.01 -0.03 0.02 5 6 0.06 0.09 0.17 0.01 -0.03 0.03 0.06 0.01 0.15 6 6 0.06 -0.03 -0.13 0.02 -0.00 0.06 0.08 -0.01 -0.11 7 6 0.03 0.01 -0.03 0.07 -0.09 0.05 0.08 0.02 -0.08 8 6 -0.05 -0.01 0.05 0.04 0.05 0.09 -0.10 -0.02 0.07 9 6 0.06 0.00 -0.03 0.07 0.06 0.06 0.10 0.01 -0.09 10 6 -0.06 -0.01 0.05 -0.08 0.10 -0.05 -0.09 -0.03 0.08 11 6 0.05 0.02 -0.04 -0.01 -0.11 -0.07 0.10 0.03 -0.08 12 6 -0.06 0.00 0.05 -0.04 -0.11 -0.04 -0.09 0.00 0.08 13 1 -0.06 0.00 0.05 -0.10 0.00 -0.02 -0.22 -0.03 0.19 14 1 0.12 0.04 -0.11 0.09 -0.16 0.05 0.09 0.04 -0.10 15 1 -0.07 -0.02 0.04 -0.09 0.10 -0.03 -0.21 -0.05 0.18 16 1 0.13 0.01 -0.09 0.11 -0.10 0.07 0.10 0.02 -0.09 17 1 -0.05 -0.01 0.06 -0.04 0.08 0.01 -0.20 -0.04 0.17 18 6 0.06 0.05 -0.04 -0.05 -0.05 0.03 0.01 -0.09 0.02 19 6 0.01 0.01 0.05 -0.04 -0.03 -0.05 -0.09 0.01 -0.04 20 6 0.01 -0.01 0.05 -0.04 -0.03 -0.06 0.01 -0.11 -0.06 21 6 -0.06 -0.05 0.04 0.05 0.06 -0.03 -0.00 0.09 -0.02 22 6 0.01 0.01 -0.12 0.02 0.00 0.06 0.08 -0.05 0.02 23 6 -0.01 0.02 -0.10 0.01 0.01 0.07 -0.03 0.06 0.04 24 1 -0.05 0.01 -0.04 0.04 0.03 0.01 -0.14 0.22 0.02 25 1 0.10 0.10 -0.11 -0.05 -0.07 0.05 -0.03 -0.03 0.02 26 1 -0.06 -0.02 0.10 0.05 0.06 -0.02 -0.13 0.25 0.05 27 1 0.04 0.04 -0.02 -0.07 -0.08 0.02 -0.10 -0.08 0.02 28 1 -0.07 -0.03 0.04 0.01 0.03 -0.04 -0.20 0.18 -0.01 29 6 -0.13 -0.13 -0.01 -0.03 0.38 0.01 -0.01 0.05 -0.00 30 8 0.09 0.02 0.00 0.04 -0.09 -0.01 0.01 -0.01 -0.00 31 6 -0.03 -0.01 -0.02 -0.01 0.05 -0.00 -0.01 -0.04 -0.01 32 6 -0.01 0.02 -0.06 -0.01 -0.07 -0.03 0.00 0.05 -0.01 33 6 -0.02 -0.01 -0.06 -0.01 0.07 -0.02 -0.00 -0.05 -0.02 34 6 0.03 0.01 0.02 0.01 -0.08 0.00 0.01 0.04 0.01 35 6 0.02 -0.02 0.02 0.01 0.07 0.01 -0.01 -0.05 0.01 36 6 0.01 0.01 0.01 0.00 -0.07 -0.00 -0.00 0.05 0.01 37 1 0.05 0.01 -0.00 0.02 -0.08 -0.01 0.02 0.11 0.01 38 1 0.00 -0.04 0.00 0.01 0.16 0.01 -0.02 -0.04 -0.00 39 1 0.02 0.01 0.06 0.00 -0.09 0.02 0.02 0.11 0.02 40 1 -0.09 -0.03 -0.05 -0.03 0.16 -0.01 -0.02 -0.04 -0.01 41 1 0.00 0.02 -0.05 -0.00 -0.09 -0.03 0.01 0.11 -0.00 42 6 0.00 0.01 0.00 0.07 -0.07 -0.05 0.01 -0.04 -0.02 43 6 0.00 -0.02 -0.02 -0.02 -0.01 -0.12 -0.00 0.02 -0.02 44 6 0.03 -0.01 -0.04 0.01 0.02 -0.13 -0.03 0.00 -0.01 45 6 -0.01 -0.01 -0.00 -0.08 0.07 0.06 -0.02 0.04 0.02 46 6 -0.02 0.05 -0.01 0.04 -0.01 0.07 0.02 -0.06 0.03 47 6 -0.03 0.02 -0.00 0.02 -0.04 0.06 0.04 -0.03 0.03 48 1 -0.05 0.00 -0.00 -0.08 0.02 0.06 0.08 0.05 0.03 49 1 -0.03 0.05 0.01 0.07 -0.08 -0.04 0.08 -0.05 -0.03 50 1 0.00 -0.05 0.06 -0.09 0.03 0.10 0.03 0.10 -0.02 51 1 0.03 -0.02 -0.04 0.10 -0.11 -0.13 0.03 0.00 -0.01 52 1 -0.01 -0.04 -0.03 -0.08 0.00 -0.04 0.04 0.08 0.01 53 6 0.08 0.07 0.01 -0.05 -0.06 -0.07 -0.03 -0.01 0.05 54 6 -0.07 0.07 0.06 0.01 -0.10 0.05 0.03 0.01 -0.06 55 6 0.00 0.08 -0.07 0.06 -0.08 -0.02 -0.03 -0.01 0.06 56 6 -0.10 -0.07 0.03 0.04 0.06 0.09 0.04 0.01 -0.06 57 6 0.09 -0.04 -0.04 -0.04 0.06 -0.06 -0.03 -0.01 0.06 58 6 0.02 -0.05 0.09 -0.09 0.04 0.02 0.03 0.02 -0.07 59 1 -0.06 -0.06 0.05 0.02 0.06 0.01 0.04 0.02 -0.08 60 1 0.16 0.08 -0.08 -0.01 -0.03 -0.20 -0.06 -0.02 0.11 61 1 -0.11 -0.08 0.04 0.07 0.08 0.03 0.05 0.02 -0.09 62 1 0.15 0.11 -0.09 0.01 -0.09 -0.20 -0.06 -0.02 0.10 63 1 -0.10 -0.00 0.05 0.07 -0.01 0.01 0.06 0.02 -0.10 64 6 -0.11 -0.01 0.00 -0.04 -0.01 -0.01 0.00 0.00 0.03 65 6 0.02 0.10 0.09 0.02 0.03 0.02 -0.01 -0.01 -0.02 66 6 -0.07 0.06 -0.09 -0.00 0.00 -0.04 0.02 0.01 0.03 67 6 0.14 0.03 0.05 0.04 0.01 0.02 -0.00 -0.00 -0.02 68 6 -0.05 -0.10 -0.05 -0.04 -0.05 -0.00 0.01 -0.00 0.04 69 6 0.04 -0.05 0.12 -0.00 -0.02 0.05 -0.01 -0.03 -0.01 70 1 0.07 -0.03 0.03 0.02 -0.01 0.03 -0.05 -0.05 -0.08 71 1 -0.23 -0.10 -0.17 -0.10 -0.04 -0.03 -0.04 -0.01 -0.00 72 1 0.11 0.02 0.00 0.04 0.05 0.01 -0.04 -0.01 -0.10 73 1 -0.24 -0.05 -0.19 -0.04 -0.03 -0.07 -0.01 -0.00 -0.02 74 1 0.07 0.05 0.01 0.04 0.02 0.02 -0.03 -0.04 -0.09 64 65 66 A A A Frequencies -- 709.5867 712.5415 713.3359 Red. masses -- 2.1322 2.2811 1.7865 Frc consts -- 0.6326 0.6824 0.5356 IR Inten -- 21.1805 11.3335 32.5522 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.02 0.00 -0.01 0.01 0.00 -0.01 0.01 2 6 -0.01 0.01 0.01 0.02 -0.02 -0.00 -0.00 -0.01 0.02 3 6 -0.01 -0.01 -0.01 0.02 0.01 0.01 0.00 0.02 -0.02 4 6 0.00 -0.01 0.00 -0.00 0.00 0.00 0.01 0.01 -0.02 5 6 0.00 0.01 0.02 0.01 -0.02 -0.03 -0.01 -0.00 -0.02 6 6 0.00 0.00 -0.01 0.00 0.02 0.03 -0.01 -0.00 0.02 7 6 -0.03 -0.01 0.02 -0.03 0.01 0.01 -0.01 -0.00 0.01 8 6 0.02 0.00 -0.01 0.00 -0.00 -0.03 0.02 0.00 -0.01 9 6 -0.03 -0.01 0.03 -0.03 -0.01 0.00 -0.01 0.00 0.00 10 6 0.02 0.00 -0.01 0.02 -0.01 -0.00 0.01 0.00 -0.01 11 6 -0.03 -0.01 0.03 -0.02 0.00 0.03 -0.01 -0.00 0.01 12 6 0.01 -0.00 -0.02 0.02 0.01 -0.01 0.01 0.00 -0.01 13 1 0.13 0.01 -0.11 0.07 0.00 -0.05 0.00 0.00 -0.00 14 1 0.06 0.01 -0.04 0.00 0.02 -0.01 -0.03 -0.01 0.03 15 1 0.14 0.02 -0.13 0.08 0.00 -0.05 -0.01 0.00 0.01 16 1 0.07 0.01 -0.05 -0.01 0.02 -0.02 -0.04 -0.01 0.03 17 1 0.14 0.02 -0.12 0.06 -0.00 -0.06 -0.01 -0.00 0.01 18 6 -0.00 0.00 -0.00 0.07 -0.07 -0.01 0.05 -0.04 -0.01 19 6 0.00 -0.00 -0.00 -0.04 0.05 0.01 -0.02 0.03 0.01 20 6 -0.01 0.00 0.00 0.08 -0.07 -0.01 0.06 -0.05 -0.00 21 6 0.00 -0.00 0.00 -0.05 0.04 0.01 -0.03 0.02 0.00 22 6 -0.00 0.01 -0.00 0.07 -0.08 -0.01 0.05 -0.06 -0.01 23 6 0.00 -0.00 -0.00 -0.05 0.05 0.01 -0.02 0.03 0.01 24 1 0.01 -0.01 -0.01 -0.24 0.25 0.05 -0.19 0.20 0.04 25 1 0.01 0.00 -0.01 -0.07 0.06 0.01 -0.09 0.09 0.01 26 1 0.02 -0.02 0.00 -0.26 0.27 0.03 -0.21 0.22 0.03 27 1 0.00 -0.01 -0.00 -0.05 0.07 0.00 -0.07 0.09 0.01 28 1 0.01 -0.02 -0.00 -0.23 0.25 0.04 -0.18 0.20 0.04 29 6 -0.02 0.01 0.00 -0.01 -0.02 -0.01 0.00 -0.00 0.00 30 8 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 31 6 0.02 -0.01 0.01 0.00 0.01 0.00 0.01 0.03 0.00 32 6 0.00 0.01 0.02 0.00 -0.01 -0.00 -0.00 -0.02 0.01 33 6 -0.00 -0.01 0.02 0.00 0.01 0.00 0.00 0.03 0.01 34 6 -0.02 0.01 -0.01 -0.00 -0.01 0.00 -0.01 -0.02 -0.01 35 6 0.01 -0.01 -0.02 -0.00 0.01 0.00 0.00 0.03 -0.00 36 6 0.01 0.01 -0.01 -0.00 -0.01 -0.00 0.00 -0.02 -0.01 37 1 -0.00 0.03 -0.01 0.00 -0.04 -0.00 -0.01 -0.08 -0.01 38 1 0.03 -0.01 0.00 -0.00 -0.00 0.00 0.01 -0.01 0.00 39 1 -0.02 0.03 -0.00 -0.00 -0.04 -0.00 -0.01 -0.08 -0.01 40 1 0.02 -0.01 0.01 -0.00 -0.00 0.00 0.02 -0.00 0.01 41 1 -0.01 0.03 0.01 -0.00 -0.03 -0.01 -0.01 -0.08 0.00 42 6 -0.00 -0.02 -0.01 0.07 0.08 0.01 -0.05 -0.04 0.00 43 6 0.01 0.01 -0.01 -0.05 -0.06 0.02 0.03 0.03 0.01 44 6 -0.01 -0.01 -0.01 0.09 0.08 0.01 -0.06 -0.05 0.01 45 6 0.00 0.02 0.01 -0.05 -0.06 -0.01 0.03 0.02 -0.00 46 6 -0.00 -0.02 0.01 0.08 0.09 -0.01 -0.06 -0.05 -0.00 47 6 0.02 0.00 0.01 -0.07 -0.04 -0.00 0.03 0.03 -0.01 48 1 0.02 0.02 0.01 -0.27 -0.25 0.00 0.21 0.18 -0.01 49 1 0.01 -0.02 -0.01 -0.08 -0.04 0.01 0.08 0.07 0.00 50 1 0.02 0.03 0.00 -0.28 -0.28 0.00 0.23 0.20 -0.02 51 1 0.00 -0.02 -0.01 -0.08 -0.04 0.01 0.08 0.08 0.01 52 1 0.02 0.03 -0.00 -0.27 -0.26 0.01 0.21 0.19 -0.00 53 6 -0.04 -0.01 0.09 -0.01 -0.01 -0.00 0.02 0.00 -0.04 54 6 0.03 0.02 -0.06 0.00 -0.01 0.00 -0.01 -0.00 0.02 55 6 -0.06 -0.01 0.09 0.00 -0.01 0.01 0.03 0.01 -0.04 56 6 0.03 0.00 -0.06 0.01 0.01 0.01 -0.01 -0.00 0.02 57 6 -0.04 -0.02 0.10 -0.02 0.01 -0.00 0.02 0.01 -0.05 58 6 0.04 0.01 -0.06 -0.02 0.01 -0.01 -0.02 -0.00 0.02 59 1 0.17 0.06 -0.32 0.01 0.02 -0.04 -0.10 -0.03 0.18 60 1 0.06 0.02 -0.08 -0.00 -0.01 -0.05 -0.06 -0.02 0.09 61 1 0.19 0.05 -0.34 0.04 0.01 -0.03 -0.11 -0.03 0.21 62 1 0.06 0.02 -0.07 0.01 -0.01 -0.04 -0.06 -0.01 0.09 63 1 0.17 0.04 -0.31 0.03 0.01 -0.03 -0.10 -0.02 0.18 64 6 -0.04 -0.02 -0.07 -0.01 -0.00 -0.00 -0.02 -0.01 -0.04 65 6 0.03 0.01 0.05 -0.00 0.01 0.00 0.01 0.00 0.02 66 6 -0.04 -0.02 -0.09 -0.01 0.01 -0.01 -0.03 -0.02 -0.05 67 6 0.03 0.02 0.05 0.01 0.00 -0.00 0.01 0.01 0.02 68 6 -0.05 -0.03 -0.08 -0.00 -0.01 -0.01 -0.02 -0.01 -0.05 69 6 0.03 0.01 0.06 0.00 -0.00 0.00 0.01 0.02 0.02 70 1 0.15 0.08 0.27 0.02 0.01 0.03 0.11 0.07 0.19 71 1 0.03 0.02 0.07 0.01 0.00 0.02 0.06 0.03 0.09 72 1 0.16 0.09 0.29 0.03 0.01 0.03 0.11 0.06 0.22 73 1 0.04 0.02 0.06 -0.00 0.01 0.03 0.06 0.03 0.09 74 1 0.15 0.07 0.27 0.02 0.02 0.03 0.10 0.05 0.19 67 68 69 A A A Frequencies -- 714.8476 718.7888 724.8239 Red. masses -- 1.6950 1.8628 1.5036 Frc consts -- 0.5103 0.5671 0.4654 IR Inten -- 41.4129 35.3335 23.2922 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 -0.00 0.01 -0.01 0.00 0.03 0.00 2 6 -0.01 -0.01 0.03 0.00 0.00 -0.00 -0.03 -0.00 0.05 3 6 -0.01 0.02 -0.04 0.00 -0.00 0.00 -0.02 0.02 -0.05 4 6 0.01 -0.01 -0.02 -0.00 0.00 0.01 -0.00 -0.03 0.01 5 6 0.01 -0.02 -0.02 0.00 0.01 0.02 0.04 0.01 0.08 6 6 0.01 0.02 0.03 0.00 -0.01 -0.02 0.05 0.00 -0.06 7 6 0.03 0.01 -0.03 -0.04 -0.01 0.04 -0.02 0.00 0.01 8 6 -0.02 -0.00 0.01 0.03 0.01 -0.02 -0.01 -0.00 -0.01 9 6 0.03 0.01 -0.04 -0.05 -0.00 0.05 -0.05 -0.01 0.02 10 6 -0.02 -0.01 0.02 0.02 0.01 -0.02 -0.00 -0.01 0.01 11 6 0.04 0.00 -0.03 -0.05 -0.01 0.04 -0.04 0.00 0.04 12 6 -0.02 -0.00 0.02 0.02 -0.00 -0.02 -0.00 0.01 0.01 13 1 -0.13 -0.02 0.12 0.19 0.03 -0.17 0.23 0.04 -0.19 14 1 -0.06 -0.01 0.05 0.10 0.00 -0.07 0.21 0.04 -0.19 15 1 -0.15 -0.02 0.14 0.21 0.04 -0.19 0.29 0.04 -0.24 16 1 -0.08 -0.00 0.04 0.10 0.01 -0.07 0.20 0.04 -0.19 17 1 -0.15 -0.02 0.12 0.18 0.03 -0.15 0.21 0.03 -0.18 18 6 -0.03 0.02 0.01 0.00 -0.01 0.00 -0.01 -0.01 0.01 19 6 0.01 -0.02 -0.01 -0.01 -0.00 -0.01 -0.03 -0.01 -0.02 20 6 -0.03 0.03 -0.00 0.00 -0.02 -0.01 -0.04 -0.01 -0.02 21 6 0.02 -0.00 -0.01 0.00 0.01 -0.00 0.01 0.02 -0.01 22 6 -0.03 0.03 0.02 0.01 -0.01 0.00 -0.00 0.02 0.01 23 6 0.01 -0.01 0.01 -0.00 0.00 0.01 -0.00 0.01 0.01 24 1 0.11 -0.12 -0.01 -0.04 0.05 0.00 0.09 -0.07 -0.02 25 1 0.05 -0.08 0.00 -0.04 0.03 0.01 0.08 -0.11 -0.01 26 1 0.13 -0.13 -0.03 -0.05 0.06 0.01 0.13 -0.09 -0.00 27 1 0.05 -0.07 -0.00 -0.04 0.02 0.01 0.04 -0.13 0.00 28 1 0.11 -0.11 -0.02 -0.05 0.05 0.00 0.06 -0.08 -0.03 29 6 0.00 0.02 -0.00 -0.00 0.05 0.00 -0.01 0.00 -0.01 30 8 -0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.01 31 6 0.00 -0.04 0.00 -0.01 -0.11 -0.01 -0.00 0.03 -0.00 32 6 0.00 0.03 0.01 0.00 0.07 0.00 -0.00 -0.01 -0.01 33 6 0.00 -0.04 0.01 -0.01 -0.12 -0.01 0.00 0.04 -0.01 34 6 -0.01 0.03 -0.00 0.01 0.05 0.00 0.01 -0.00 0.00 35 6 -0.00 -0.04 -0.01 -0.01 -0.12 -0.01 -0.00 0.04 0.01 36 6 0.00 0.03 -0.00 0.00 0.07 0.00 -0.00 -0.01 0.00 37 1 0.00 0.12 0.01 0.03 0.43 0.03 -0.01 -0.21 -0.01 38 1 0.01 0.02 0.00 0.01 0.19 0.01 -0.02 -0.18 -0.01 39 1 0.00 0.13 -0.00 0.03 0.46 0.03 -0.01 -0.25 -0.01 40 1 0.02 0.02 0.01 0.00 0.18 0.01 -0.03 -0.17 -0.02 41 1 0.00 0.11 0.01 0.02 0.38 0.02 -0.01 -0.18 -0.02 42 6 0.03 0.03 -0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.01 43 6 -0.02 -0.02 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 44 6 0.03 0.04 0.01 -0.01 -0.01 -0.01 0.00 0.01 -0.00 45 6 -0.02 -0.02 -0.00 -0.01 0.01 0.01 -0.01 0.01 0.01 46 6 0.04 0.03 -0.00 -0.00 -0.01 0.01 0.02 -0.01 0.01 47 6 -0.02 -0.02 0.01 0.01 -0.00 0.01 0.01 -0.01 0.01 48 1 -0.12 -0.12 0.01 0.03 0.03 0.01 -0.03 -0.05 0.01 49 1 -0.04 -0.06 -0.00 0.03 0.01 -0.01 -0.02 -0.07 -0.01 50 1 -0.15 -0.13 -0.01 0.03 0.04 0.01 -0.08 -0.04 -0.01 51 1 -0.06 -0.04 0.01 0.03 0.01 -0.01 -0.05 -0.05 -0.00 52 1 -0.14 -0.12 0.02 0.02 0.03 -0.00 -0.06 -0.04 0.01 53 6 0.01 -0.00 -0.03 0.02 0.00 -0.03 0.01 0.00 -0.01 54 6 -0.00 -0.01 0.01 -0.01 -0.01 0.02 0.00 -0.00 -0.00 55 6 0.02 -0.00 -0.04 0.02 0.00 -0.03 0.01 0.01 -0.03 56 6 0.00 0.01 0.01 -0.01 -0.00 0.01 -0.00 -0.00 -0.01 57 6 0.02 0.01 -0.04 0.01 0.01 -0.03 0.02 0.00 -0.03 58 6 -0.01 0.00 0.01 -0.01 -0.01 0.02 0.00 -0.01 0.00 59 1 -0.10 -0.03 0.18 -0.04 -0.02 0.09 -0.07 -0.03 0.14 60 1 -0.08 -0.03 0.12 -0.02 -0.00 0.03 -0.08 -0.02 0.14 61 1 -0.11 -0.02 0.21 -0.06 -0.02 0.11 -0.11 -0.03 0.19 62 1 -0.08 -0.03 0.11 -0.02 -0.01 0.03 -0.09 -0.02 0.14 63 1 -0.09 -0.02 0.17 -0.05 -0.02 0.10 -0.08 -0.03 0.15 64 6 -0.02 -0.02 -0.05 0.00 0.00 0.01 -0.00 -0.00 0.01 65 6 0.02 -0.00 0.03 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 66 6 -0.03 -0.02 -0.06 0.01 0.00 0.01 0.00 0.00 -0.00 67 6 0.00 0.01 0.03 0.00 -0.00 -0.00 0.00 0.00 -0.01 68 6 -0.04 -0.01 -0.07 0.00 -0.00 0.01 -0.01 -0.01 0.01 69 6 0.02 0.01 0.02 -0.00 -0.00 -0.00 -0.01 -0.02 0.00 70 1 0.14 0.09 0.26 -0.02 -0.02 -0.04 0.01 -0.01 0.03 71 1 0.09 0.05 0.15 -0.02 -0.01 -0.02 -0.00 0.01 0.05 72 1 0.15 0.09 0.30 -0.02 -0.01 -0.05 0.02 0.02 0.03 73 1 0.09 0.04 0.15 -0.01 -0.01 -0.02 0.02 0.01 0.04 74 1 0.14 0.06 0.26 -0.02 -0.01 -0.04 0.02 0.00 0.02 70 71 72 A A A Frequencies -- 738.3295 749.3931 767.4474 Red. masses -- 2.1237 2.1517 1.8830 Frc consts -- 0.6821 0.7120 0.6534 IR Inten -- 29.3497 5.9763 0.6566 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.04 0.06 -0.00 0.07 -0.00 -0.00 -0.00 2 6 0.07 -0.05 -0.00 -0.00 0.05 -0.07 -0.01 0.01 -0.00 3 6 0.08 0.03 0.04 -0.02 -0.05 0.04 -0.01 -0.01 -0.00 4 6 0.01 0.01 0.03 0.02 0.00 0.00 0.00 0.07 0.00 5 6 0.04 -0.04 -0.01 -0.02 0.06 0.05 0.01 -0.01 -0.01 6 6 0.05 0.04 0.04 -0.01 -0.06 -0.09 0.01 0.01 0.00 7 6 -0.00 0.03 -0.03 0.02 0.00 -0.01 0.02 0.00 -0.02 8 6 -0.04 -0.02 -0.03 -0.00 0.00 0.02 -0.01 -0.00 0.01 9 6 -0.03 -0.01 -0.04 0.02 -0.00 0.01 0.00 0.00 -0.00 10 6 0.01 -0.03 0.03 -0.01 -0.00 0.01 -0.02 -0.00 0.01 11 6 0.01 0.03 0.02 0.00 0.02 -0.01 0.00 -0.00 -0.00 12 6 -0.00 0.03 0.02 -0.01 0.01 0.01 -0.01 -0.00 0.01 13 1 0.05 -0.00 -0.01 0.01 0.02 -0.00 0.01 0.00 -0.01 14 1 0.05 0.06 -0.08 0.03 0.03 -0.05 0.07 0.01 -0.06 15 1 0.08 -0.01 -0.02 0.01 -0.01 -0.04 0.06 0.01 -0.05 16 1 0.02 0.06 -0.11 0.06 -0.01 -0.02 0.07 0.01 -0.06 17 1 0.02 -0.02 -0.04 0.02 0.00 0.01 0.01 0.00 -0.01 18 6 0.01 -0.04 0.00 -0.04 0.03 0.01 0.04 -0.04 -0.01 19 6 -0.03 0.01 -0.01 0.02 -0.03 -0.01 -0.02 0.02 0.00 20 6 -0.02 -0.00 -0.02 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 21 6 -0.01 0.04 -0.00 0.04 -0.03 -0.01 -0.02 0.03 0.00 22 6 -0.00 0.01 0.02 0.00 0.00 0.00 0.00 -0.00 0.01 23 6 -0.02 0.02 0.02 0.02 -0.02 -0.00 -0.02 0.02 0.01 24 1 0.10 -0.09 -0.01 -0.05 0.07 0.00 0.03 -0.03 0.00 25 1 0.15 -0.20 -0.01 -0.15 0.16 0.03 0.10 -0.12 -0.01 26 1 0.17 -0.15 -0.03 -0.13 0.15 0.03 0.10 -0.10 -0.02 27 1 0.14 -0.20 -0.02 -0.17 0.15 0.03 0.10 -0.11 -0.02 28 1 0.09 -0.09 -0.03 -0.07 0.06 0.00 0.02 -0.02 -0.00 29 6 -0.01 -0.02 -0.03 0.10 -0.02 -0.01 -0.00 -0.10 -0.00 30 8 -0.00 0.01 -0.03 -0.03 0.01 -0.01 0.00 0.02 0.00 31 6 -0.03 0.01 -0.01 -0.02 0.01 -0.01 0.01 0.15 0.01 32 6 -0.00 -0.00 -0.05 -0.00 -0.00 -0.03 -0.00 -0.07 -0.00 33 6 -0.00 -0.00 -0.05 -0.00 0.00 -0.04 0.00 0.00 0.00 34 6 0.04 -0.01 0.02 0.03 -0.01 0.01 -0.01 -0.10 -0.01 35 6 -0.03 -0.01 0.04 -0.03 -0.00 0.03 0.00 0.00 -0.00 36 6 -0.03 -0.01 0.03 -0.02 -0.00 0.03 -0.00 -0.08 -0.00 37 1 0.02 0.05 0.02 -0.00 0.00 0.03 0.01 0.13 0.01 38 1 -0.06 0.08 -0.00 -0.06 0.02 -0.01 0.03 0.48 0.03 39 1 0.05 0.07 0.03 0.03 0.01 0.01 0.02 0.44 0.03 40 1 -0.07 0.08 -0.03 -0.04 0.02 -0.03 0.03 0.47 0.03 41 1 0.02 0.04 -0.03 0.02 0.00 -0.01 0.01 0.10 0.01 42 6 0.01 0.05 0.01 -0.03 -0.02 0.00 -0.05 -0.05 0.00 43 6 -0.03 -0.03 0.03 0.02 0.02 -0.00 0.02 0.02 -0.01 44 6 -0.01 -0.02 0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 45 6 -0.02 -0.06 -0.01 0.03 0.02 -0.00 0.03 0.03 0.00 46 6 -0.04 0.02 -0.02 -0.01 0.01 -0.00 0.00 -0.01 0.00 47 6 -0.05 -0.00 -0.02 0.01 0.03 -0.01 0.03 0.02 -0.00 48 1 0.13 0.13 -0.03 -0.06 -0.04 -0.00 -0.03 -0.03 0.00 49 1 0.21 0.27 0.01 -0.14 -0.10 0.01 -0.14 -0.14 0.00 50 1 0.27 0.19 -0.01 -0.11 -0.11 0.01 -0.15 -0.13 0.01 51 1 0.23 0.25 0.02 -0.13 -0.11 0.00 -0.15 -0.14 -0.00 52 1 0.16 0.12 -0.01 -0.05 -0.05 -0.00 -0.04 -0.04 -0.00 53 6 -0.01 -0.02 -0.03 0.02 0.00 -0.03 -0.01 -0.00 0.03 54 6 0.00 -0.03 0.02 -0.01 -0.01 0.02 0.01 0.00 -0.02 55 6 0.01 -0.03 0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.00 56 6 0.02 0.02 0.04 -0.02 -0.00 0.03 0.01 0.00 -0.02 57 6 -0.06 0.02 -0.02 0.01 0.00 0.00 0.00 -0.00 0.00 58 6 -0.06 0.02 -0.01 -0.00 -0.01 0.02 0.01 0.00 -0.01 59 1 0.02 0.04 -0.08 0.05 0.01 -0.05 -0.01 -0.01 0.02 60 1 0.00 -0.03 -0.18 0.08 0.03 -0.13 -0.04 -0.01 0.09 61 1 0.12 0.03 -0.11 0.06 0.03 -0.12 -0.05 -0.01 0.08 62 1 0.06 -0.02 -0.16 0.07 0.01 -0.14 -0.05 -0.01 0.09 63 1 0.07 0.02 -0.07 0.03 -0.01 -0.05 -0.01 -0.00 0.01 64 6 -0.01 0.01 0.03 0.02 0.02 0.09 0.00 -0.00 0.00 65 6 -0.03 0.03 -0.02 -0.04 0.01 -0.06 -0.00 -0.00 0.00 66 6 -0.02 0.03 -0.00 -0.02 0.03 -0.00 -0.00 0.00 0.00 67 6 0.02 -0.01 -0.03 -0.01 -0.02 -0.08 0.00 0.00 0.00 68 6 -0.01 -0.03 0.01 -0.01 -0.03 0.01 0.00 0.00 -0.00 69 6 -0.01 -0.03 -0.01 -0.04 -0.04 -0.05 0.00 -0.00 -0.00 70 1 0.05 0.01 0.06 0.09 0.04 0.13 -0.00 -0.00 0.00 71 1 0.03 0.03 0.15 0.16 0.10 0.37 0.00 0.00 -0.00 72 1 0.09 0.03 0.10 0.19 0.09 0.31 -0.00 -0.00 -0.00 73 1 0.01 0.04 0.16 0.15 0.11 0.39 -0.00 -0.00 -0.00 74 1 0.04 0.04 0.06 0.08 0.06 0.14 -0.00 -0.00 -0.00 73 74 75 A A A Frequencies -- 779.4119 783.0765 788.4345 Red. masses -- 2.0945 2.6913 2.7178 Frc consts -- 0.7497 0.9724 0.9954 IR Inten -- 5.9612 10.4012 25.7020 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.03 -0.00 -0.03 0.04 -0.01 0.05 -0.01 -0.04 2 6 0.00 0.02 -0.01 -0.05 0.06 -0.06 0.04 0.05 -0.08 3 6 0.01 -0.02 0.04 -0.04 -0.02 0.05 0.04 -0.04 0.05 4 6 0.01 -0.01 -0.02 -0.07 -0.00 0.09 0.06 -0.00 -0.00 5 6 -0.00 -0.03 -0.07 -0.03 0.01 0.02 0.03 0.02 0.03 6 6 0.02 0.05 0.05 -0.03 -0.03 -0.07 0.03 -0.02 -0.04 7 6 0.09 0.01 -0.07 -0.03 -0.01 0.03 -0.09 -0.01 0.07 8 6 -0.04 -0.00 0.03 0.03 0.01 0.01 0.02 -0.00 -0.04 9 6 -0.00 0.01 0.00 0.03 0.00 0.03 -0.01 -0.01 -0.01 10 6 -0.06 -0.00 0.04 0.01 0.02 -0.03 0.06 -0.00 -0.03 11 6 0.00 -0.02 -0.00 -0.01 -0.02 -0.01 0.00 0.02 0.01 12 6 -0.04 -0.02 0.03 0.01 -0.01 -0.02 0.03 0.02 -0.02 13 1 0.03 -0.00 -0.03 -0.02 -0.00 0.00 -0.01 0.00 0.02 14 1 0.23 0.01 -0.18 -0.08 -0.04 0.09 -0.22 0.00 0.16 15 1 0.23 0.05 -0.18 -0.11 -0.01 0.06 -0.21 -0.05 0.19 16 1 0.23 0.03 -0.19 -0.06 -0.05 0.11 -0.22 -0.01 0.15 17 1 0.03 0.01 -0.03 0.00 0.01 0.03 -0.02 -0.01 0.00 18 6 -0.10 0.10 0.02 0.04 -0.03 -0.01 -0.01 0.00 0.01 19 6 0.04 -0.04 -0.01 0.00 0.03 0.02 -0.01 -0.02 -0.02 20 6 -0.00 0.00 -0.01 0.02 0.02 0.02 -0.02 -0.02 -0.02 21 6 0.06 -0.05 -0.01 -0.04 0.00 0.01 0.02 0.01 -0.01 22 6 -0.00 -0.01 0.02 0.00 0.01 -0.04 0.00 0.00 0.02 23 6 0.04 -0.05 0.01 -0.01 0.02 -0.03 0.00 -0.00 0.01 24 1 -0.04 0.04 0.02 -0.00 -0.01 -0.02 0.01 -0.00 0.00 25 1 -0.26 0.24 0.06 0.11 -0.05 -0.05 -0.02 -0.01 0.02 26 1 -0.25 0.27 0.02 0.06 -0.10 0.00 0.01 0.03 0.01 27 1 -0.25 0.26 0.04 0.12 -0.04 -0.03 -0.05 -0.02 0.02 28 1 -0.02 0.03 0.00 0.01 -0.01 0.02 -0.02 0.00 -0.02 29 6 -0.01 -0.07 0.00 -0.06 -0.05 -0.02 0.11 0.01 0.02 30 8 -0.00 0.01 0.01 0.03 0.01 -0.02 -0.03 -0.00 0.01 31 6 0.00 0.03 0.00 0.01 0.02 0.01 -0.02 -0.01 -0.01 32 6 -0.00 -0.01 0.00 0.00 -0.01 0.01 -0.00 0.01 -0.04 33 6 0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 0.00 -0.05 34 6 -0.00 -0.02 -0.00 -0.03 -0.01 -0.00 0.04 0.00 0.01 35 6 -0.00 0.00 0.00 0.04 0.00 -0.03 -0.04 -0.00 0.04 36 6 -0.00 -0.02 0.00 0.03 -0.01 -0.03 -0.03 0.00 0.04 37 1 -0.00 0.00 0.00 0.02 0.00 -0.03 -0.01 -0.00 0.04 38 1 -0.00 0.07 0.00 0.08 0.04 0.02 -0.09 -0.02 -0.02 39 1 0.01 0.06 -0.00 -0.03 0.04 0.02 0.04 -0.03 0.00 40 1 0.01 0.06 0.01 0.03 0.04 0.02 -0.07 -0.02 -0.04 41 1 0.00 -0.00 0.00 -0.02 0.00 -0.01 0.02 0.00 -0.01 42 6 0.06 0.05 -0.00 0.11 0.08 -0.01 -0.01 -0.00 0.01 43 6 -0.02 -0.02 -0.00 -0.04 -0.03 -0.04 0.00 0.00 0.01 44 6 0.00 -0.00 -0.00 0.00 -0.00 -0.05 0.00 -0.00 0.02 45 6 -0.03 -0.03 0.00 -0.07 -0.03 0.02 0.02 -0.01 -0.01 46 6 -0.00 0.01 -0.00 0.02 -0.02 0.03 -0.02 0.03 -0.01 47 6 -0.03 -0.02 -0.00 -0.02 -0.05 0.03 -0.01 0.02 -0.02 48 1 0.01 0.02 -0.00 0.03 0.02 0.02 -0.02 0.00 -0.02 49 1 0.13 0.13 -0.00 0.27 0.16 -0.03 -0.06 0.02 0.02 50 1 0.14 0.12 0.00 0.22 0.23 0.02 0.00 -0.03 0.01 51 1 0.14 0.12 -0.01 0.27 0.16 -0.06 -0.02 0.01 0.02 52 1 0.02 0.02 -0.00 0.01 0.03 -0.02 0.02 0.00 0.00 53 6 -0.03 -0.01 0.06 -0.04 -0.01 0.08 -0.09 -0.03 0.15 54 6 0.02 -0.01 -0.02 0.01 0.01 -0.03 0.03 -0.01 -0.05 55 6 0.00 -0.01 -0.00 -0.01 0.01 -0.00 0.00 -0.03 -0.00 56 6 0.02 0.01 -0.03 0.01 -0.00 -0.05 0.06 0.02 -0.07 57 6 -0.01 0.00 -0.00 0.03 -0.01 0.01 -0.02 0.01 -0.01 58 6 0.01 0.01 -0.03 0.04 -0.00 -0.02 0.01 0.02 -0.06 59 1 -0.02 0.00 0.03 0.00 -0.02 0.03 -0.04 0.01 0.03 60 1 -0.10 -0.04 0.15 -0.07 -0.01 0.22 -0.23 -0.08 0.34 61 1 -0.09 -0.02 0.16 -0.14 -0.02 0.19 -0.20 -0.04 0.37 62 1 -0.10 -0.04 0.14 -0.10 -0.02 0.19 -0.21 -0.08 0.32 63 1 -0.01 -0.01 0.02 -0.02 -0.01 0.02 -0.00 -0.01 0.01 64 6 -0.01 -0.01 -0.02 0.07 0.03 0.11 -0.04 -0.01 -0.04 65 6 0.01 -0.00 0.01 -0.01 -0.04 -0.05 -0.02 0.05 0.02 66 6 0.00 -0.00 0.00 0.03 -0.03 0.00 -0.03 0.06 0.00 67 6 0.01 0.00 0.01 -0.06 -0.02 -0.05 0.06 0.01 -0.00 68 6 -0.00 -0.00 0.00 0.01 0.03 -0.01 -0.02 -0.06 0.03 69 6 0.00 -0.00 0.01 -0.02 0.00 -0.05 -0.01 -0.04 0.03 70 1 -0.01 -0.01 -0.00 -0.01 0.01 0.01 0.01 -0.03 0.00 71 1 -0.03 -0.01 -0.04 0.17 0.09 0.22 -0.14 -0.05 -0.03 72 1 -0.03 -0.01 -0.05 0.11 0.08 0.26 -0.01 -0.02 -0.12 73 1 -0.03 -0.01 -0.06 0.20 0.06 0.23 -0.15 -0.01 -0.05 74 1 0.00 -0.01 -0.01 0.01 -0.02 0.02 -0.01 0.04 -0.02 76 77 78 A A A Frequencies -- 814.8838 823.6315 829.0081 Red. masses -- 2.9903 3.9709 5.4941 Frc consts -- 1.1699 1.5871 2.2246 IR Inten -- 5.3530 22.3220 5.5161 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.11 -0.00 0.03 -0.02 0.05 -0.00 -0.12 -0.01 2 6 0.08 -0.02 -0.10 -0.11 0.05 -0.02 0.00 -0.10 -0.09 3 6 0.07 -0.01 0.04 -0.13 -0.10 -0.00 -0.03 -0.07 -0.15 4 6 -0.00 0.05 0.00 0.05 -0.02 -0.13 -0.03 -0.17 0.03 5 6 -0.10 0.01 -0.04 -0.08 0.08 0.05 0.05 -0.12 0.13 6 6 -0.12 -0.02 0.07 -0.08 -0.05 -0.02 0.02 -0.09 0.08 7 6 0.12 0.02 -0.10 0.05 0.01 -0.05 0.00 -0.00 0.00 8 6 -0.02 0.00 0.04 0.00 0.01 0.03 -0.04 -0.02 -0.05 9 6 0.01 0.00 0.02 0.02 -0.00 0.02 -0.06 -0.01 -0.07 10 6 -0.06 -0.01 0.04 -0.03 0.00 0.02 0.02 -0.04 0.03 11 6 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 0.01 0.09 0.03 12 6 -0.02 -0.00 0.02 -0.01 -0.00 0.01 0.01 0.06 0.02 13 1 -0.05 -0.00 0.05 -0.03 0.00 0.03 0.03 0.04 0.01 14 1 0.21 0.02 -0.18 0.09 0.01 -0.08 -0.04 0.12 -0.06 15 1 0.27 0.04 -0.24 0.12 0.01 -0.13 0.04 -0.03 0.01 16 1 0.24 0.01 -0.17 0.12 -0.02 -0.06 -0.08 0.09 -0.08 17 1 -0.03 0.00 0.04 -0.01 0.01 0.04 -0.04 -0.03 -0.03 18 6 0.07 -0.08 -0.01 0.07 -0.08 -0.01 -0.05 0.05 0.01 19 6 0.01 0.04 0.03 -0.01 0.02 0.01 0.03 0.01 0.02 20 6 0.03 0.03 0.02 0.00 0.01 0.01 0.03 0.03 0.04 21 6 -0.05 0.02 0.01 -0.04 0.03 0.01 0.00 -0.05 0.02 22 6 -0.00 0.00 -0.03 -0.00 0.01 -0.02 0.01 0.02 -0.09 23 6 -0.01 0.02 -0.01 -0.01 0.02 -0.01 0.01 -0.01 -0.07 24 1 -0.05 0.04 0.00 -0.04 0.05 0.00 -0.00 -0.01 -0.06 25 1 0.14 -0.10 -0.05 0.14 -0.13 -0.04 -0.02 0.20 -0.06 26 1 0.14 -0.19 -0.03 0.18 -0.20 -0.02 -0.14 0.11 0.07 27 1 0.19 -0.08 -0.04 0.14 -0.12 -0.03 -0.00 0.13 -0.00 28 1 0.00 0.03 0.04 -0.03 0.04 0.02 0.07 -0.07 0.01 29 6 0.01 0.08 0.01 0.27 0.03 0.03 -0.04 0.34 0.01 30 8 -0.00 -0.02 0.00 -0.08 -0.01 0.01 0.01 -0.07 -0.01 31 6 -0.01 -0.11 -0.01 0.00 0.04 -0.00 0.01 0.16 0.01 32 6 0.00 0.02 0.01 -0.00 -0.01 0.02 0.00 -0.02 -0.01 33 6 0.00 -0.00 0.01 0.01 -0.00 0.01 -0.00 0.00 -0.00 34 6 -0.00 0.05 0.00 0.00 -0.02 -0.01 -0.01 -0.07 -0.00 35 6 0.00 -0.00 -0.00 -0.03 -0.00 0.01 0.01 -0.01 -0.00 36 6 0.00 0.03 -0.00 -0.02 -0.01 0.03 0.00 -0.04 -0.01 37 1 0.00 0.04 0.00 -0.03 -0.01 0.03 0.01 -0.04 -0.01 38 1 -0.00 -0.20 -0.01 -0.05 0.07 -0.01 0.03 0.30 0.02 39 1 -0.02 -0.22 -0.02 0.02 0.08 -0.04 0.01 0.35 0.03 40 1 -0.00 -0.18 -0.01 0.04 0.05 0.01 0.00 0.21 0.01 41 1 0.00 0.05 0.01 0.01 -0.03 0.04 -0.01 -0.13 -0.02 42 6 -0.06 -0.05 0.00 0.11 0.10 -0.00 0.03 0.02 -0.01 43 6 0.01 0.01 0.01 -0.02 -0.02 0.01 -0.00 -0.01 0.07 44 6 0.00 -0.00 0.02 -0.00 -0.00 -0.00 -0.01 0.01 0.09 45 6 0.04 0.01 -0.00 -0.06 -0.05 -0.00 0.01 -0.04 -0.03 46 6 -0.02 0.03 -0.01 0.00 -0.01 0.00 -0.03 0.04 -0.04 47 6 -0.00 0.03 -0.02 -0.01 -0.02 0.01 -0.02 0.02 -0.02 48 1 -0.00 0.03 -0.02 -0.05 -0.06 0.01 -0.06 -0.04 -0.02 49 1 -0.15 -0.06 0.03 0.21 0.16 -0.02 -0.04 0.09 0.02 50 1 -0.12 -0.14 0.01 0.27 0.25 -0.01 0.07 0.04 -0.05 51 1 -0.10 -0.07 0.02 0.19 0.18 -0.01 -0.02 0.14 0.09 52 1 0.04 0.03 -0.00 -0.06 -0.06 0.01 0.02 -0.00 0.06 53 6 -0.05 -0.02 0.10 0.02 0.01 -0.04 -0.02 -0.01 0.03 54 6 0.01 0.02 -0.02 -0.01 0.01 0.01 -0.01 0.06 -0.01 55 6 0.00 0.01 0.00 -0.01 0.03 -0.01 -0.01 0.09 0.00 56 6 0.03 0.00 -0.05 -0.03 -0.01 0.01 -0.02 -0.03 -0.04 57 6 -0.00 -0.00 -0.01 0.05 -0.01 0.03 0.06 -0.03 0.03 58 6 0.00 0.01 -0.03 0.03 -0.03 0.03 0.04 -0.02 0.02 59 1 -0.00 0.01 -0.04 0.04 -0.03 0.02 0.06 -0.02 -0.05 60 1 -0.11 -0.04 0.17 0.12 0.07 -0.04 0.07 0.05 0.09 61 1 -0.11 -0.05 0.22 0.01 0.03 -0.11 -0.07 -0.05 0.07 62 1 -0.08 -0.01 0.18 0.04 0.04 -0.04 0.02 0.09 0.14 63 1 0.01 0.02 -0.04 -0.03 -0.01 0.04 -0.03 0.05 0.00 64 6 0.02 0.01 0.04 -0.05 -0.03 -0.11 0.02 0.01 0.04 65 6 -0.01 0.01 -0.01 0.00 0.02 0.02 -0.00 0.01 -0.00 66 6 -0.01 0.00 0.01 -0.02 0.02 0.00 -0.01 0.00 0.01 67 6 -0.02 -0.01 -0.01 0.04 0.01 0.04 -0.01 -0.01 -0.02 68 6 0.01 0.02 -0.01 -0.01 -0.02 0.00 0.01 0.01 -0.01 69 6 -0.00 0.02 -0.02 0.01 0.00 0.02 -0.01 0.01 -0.02 70 1 0.01 0.03 -0.01 0.05 0.02 0.07 0.01 0.02 -0.01 71 1 0.08 0.03 0.06 -0.10 -0.05 -0.13 0.08 0.03 0.08 72 1 0.04 -0.01 0.09 -0.10 -0.07 -0.21 0.05 -0.00 0.10 73 1 0.01 0.01 0.06 -0.13 -0.04 -0.16 0.01 0.01 0.05 74 1 -0.03 0.01 -0.03 0.02 0.03 0.04 -0.04 -0.00 -0.06 79 80 81 A A A Frequencies -- 855.7457 857.3670 858.2011 Red. masses -- 2.7014 1.5680 1.2850 Frc consts -- 1.1656 0.6791 0.5576 IR Inten -- 4.3552 2.2308 1.1749 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.16 -0.00 0.00 -0.07 -0.00 0.00 -0.03 2 6 -0.01 0.11 0.01 0.01 -0.05 -0.00 -0.00 -0.01 0.00 3 6 -0.00 0.07 0.03 0.00 -0.04 -0.02 -0.00 -0.01 -0.00 4 6 0.00 -0.02 0.13 -0.00 -0.00 -0.06 -0.00 0.00 -0.02 5 6 -0.02 -0.08 0.03 0.00 0.04 -0.01 0.00 0.01 -0.00 6 6 -0.03 -0.11 -0.00 0.01 0.05 -0.00 0.01 0.02 -0.00 7 6 0.02 -0.01 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.01 8 6 0.02 0.00 -0.03 0.02 0.00 -0.01 0.03 0.00 -0.02 9 6 0.01 -0.00 -0.04 0.03 0.01 0.00 0.02 0.01 -0.01 10 6 0.00 -0.02 0.01 -0.00 0.01 -0.01 -0.00 0.00 -0.00 11 6 -0.02 0.05 0.03 -0.02 -0.03 0.01 -0.02 -0.01 0.01 12 6 -0.02 0.03 0.04 -0.02 -0.02 0.01 -0.02 -0.01 0.01 13 1 0.18 0.05 -0.13 0.11 0.00 -0.10 0.13 0.01 -0.11 14 1 0.15 0.09 -0.18 0.12 -0.02 -0.07 0.13 0.01 -0.10 15 1 0.03 -0.03 -0.03 -0.01 0.01 0.01 0.01 0.01 -0.01 16 1 -0.18 -0.00 0.10 -0.10 -0.03 0.11 -0.12 -0.02 0.11 17 1 -0.20 -0.04 0.15 -0.10 -0.02 0.09 -0.14 -0.03 0.12 18 6 -0.02 0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 19 6 0.01 0.03 0.03 -0.02 0.01 -0.01 -0.02 0.01 -0.00 20 6 0.03 0.04 0.03 -0.03 0.00 -0.01 -0.02 0.01 -0.00 21 6 -0.01 -0.02 0.01 0.00 0.01 -0.00 0.00 0.00 -0.00 22 6 0.01 0.00 -0.06 0.01 -0.02 0.02 0.01 -0.01 0.01 23 6 0.01 -0.01 -0.04 0.02 -0.02 0.01 0.01 -0.02 0.00 24 1 -0.05 0.05 -0.02 -0.10 0.11 0.03 -0.10 0.10 0.02 25 1 -0.02 0.12 -0.04 -0.10 0.06 0.03 -0.09 0.08 0.02 26 1 -0.05 0.02 0.02 0.03 -0.02 -0.01 0.01 -0.01 -0.00 27 1 0.09 0.02 -0.02 0.08 -0.13 -0.01 0.08 -0.11 -0.01 28 1 0.09 -0.06 0.02 0.08 -0.10 -0.02 0.09 -0.10 -0.02 29 6 0.02 0.00 -0.06 -0.01 0.00 0.03 0.00 -0.00 0.01 30 8 -0.00 0.00 -0.08 -0.00 -0.00 0.04 0.00 0.00 0.01 31 6 0.01 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 6 -0.00 0.00 -0.03 0.00 -0.00 0.02 -0.00 -0.00 0.00 33 6 -0.02 0.00 -0.04 0.01 -0.00 0.02 0.00 -0.00 0.01 34 6 0.02 -0.00 0.01 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 35 6 -0.01 -0.00 0.01 0.00 -0.00 -0.01 0.00 0.00 -0.00 36 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 37 1 0.01 0.01 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 38 1 -0.02 0.01 0.01 0.01 0.01 -0.00 0.00 -0.00 -0.00 39 1 0.01 0.00 0.04 -0.00 0.01 -0.02 -0.00 0.00 -0.00 40 1 -0.07 -0.00 -0.03 0.03 -0.01 0.02 0.01 -0.00 0.00 41 1 -0.01 -0.01 -0.04 0.00 -0.01 0.02 0.00 -0.00 0.01 42 6 -0.02 -0.00 0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 43 6 -0.01 -0.01 -0.03 -0.00 -0.00 0.02 -0.01 -0.01 0.00 44 6 -0.00 -0.01 -0.05 -0.01 -0.00 0.03 -0.01 -0.01 0.00 45 6 -0.00 0.02 0.01 0.00 -0.01 -0.01 0.00 -0.00 -0.00 46 6 0.04 -0.02 0.02 -0.01 0.02 -0.01 0.00 0.01 -0.00 47 6 0.02 -0.01 0.02 -0.00 0.01 -0.01 0.00 0.01 -0.00 48 1 -0.02 -0.05 0.02 -0.05 -0.03 -0.01 -0.04 -0.04 0.00 49 1 -0.03 -0.12 -0.02 -0.04 0.01 0.01 -0.04 -0.03 0.00 50 1 -0.06 -0.03 0.01 0.03 0.01 -0.01 0.01 0.00 -0.00 51 1 0.06 -0.02 -0.05 0.02 0.06 0.02 0.04 0.04 0.00 52 1 0.07 0.07 -0.03 0.02 0.02 0.01 0.04 0.03 0.00 53 6 0.00 0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 54 6 -0.00 -0.04 0.03 -0.02 0.01 0.02 -0.02 0.00 0.04 55 6 -0.01 -0.06 0.02 -0.01 0.02 0.02 -0.03 0.00 0.04 56 6 0.01 0.02 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 57 6 -0.01 0.02 -0.04 0.02 -0.00 -0.01 0.03 0.00 -0.03 58 6 0.00 0.01 -0.04 0.02 0.00 -0.02 0.03 0.01 -0.04 59 1 -0.12 -0.03 0.19 -0.08 -0.03 0.15 -0.16 -0.06 0.29 60 1 -0.14 -0.05 0.16 -0.05 -0.01 0.14 -0.14 -0.04 0.26 61 1 -0.00 0.03 0.00 0.01 -0.01 -0.01 0.02 0.00 -0.03 62 1 0.06 -0.04 -0.22 0.11 0.05 -0.13 0.18 0.05 -0.28 63 1 0.12 -0.01 -0.19 0.07 0.03 -0.13 0.14 0.04 -0.26 64 6 -0.04 -0.02 -0.07 0.02 0.01 0.03 0.01 0.00 0.01 65 6 -0.01 -0.02 -0.03 -0.03 -0.00 -0.05 0.02 0.01 0.04 66 6 0.00 -0.03 -0.02 -0.04 -0.00 -0.05 0.02 0.01 0.04 67 6 0.01 0.01 0.05 -0.00 -0.01 -0.02 -0.00 0.00 -0.01 68 6 0.03 0.04 0.01 0.02 0.00 0.06 -0.02 -0.02 -0.04 69 6 0.02 0.04 0.02 0.03 0.00 0.06 -0.02 -0.02 -0.04 70 1 -0.05 -0.00 -0.11 -0.22 -0.14 -0.37 0.13 0.07 0.24 71 1 -0.11 -0.08 -0.33 -0.19 -0.10 -0.28 0.14 0.08 0.28 72 1 -0.13 -0.07 -0.19 0.06 0.03 0.09 0.02 0.01 0.03 73 1 0.08 0.01 0.06 0.19 0.11 0.40 -0.14 -0.07 -0.25 74 1 0.17 0.06 0.28 0.16 0.09 0.29 -0.15 -0.07 -0.27 82 83 84 A A A Frequencies -- 859.5812 861.4400 865.8178 Red. masses -- 1.2545 1.2493 1.2525 Frc consts -- 0.5461 0.5462 0.5532 IR Inten -- 0.3556 0.0389 0.2783 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 -0.00 0.00 -0.01 -0.00 0.00 0.01 2 6 -0.00 0.01 0.01 -0.00 -0.01 0.00 -0.00 0.01 0.00 3 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 6 0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.01 0.01 5 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 6 6 0.00 -0.00 -0.01 -0.00 0.01 0.00 -0.00 -0.01 -0.00 7 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 8 6 -0.01 -0.00 0.01 -0.00 0.00 0.00 -0.04 -0.01 0.03 9 6 -0.01 -0.00 0.01 -0.00 -0.00 0.01 -0.05 -0.01 0.04 10 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 11 6 0.01 0.00 -0.01 0.00 -0.00 -0.00 0.04 0.01 -0.04 12 6 0.01 0.00 -0.01 0.00 -0.00 -0.01 0.05 0.01 -0.04 13 1 -0.05 -0.01 0.04 -0.03 -0.01 0.02 -0.32 -0.04 0.27 14 1 -0.06 -0.01 0.05 -0.02 -0.01 0.02 -0.31 -0.04 0.26 15 1 -0.01 -0.00 0.01 0.00 0.00 -0.00 0.02 0.01 -0.01 16 1 0.05 0.01 -0.04 0.03 0.00 -0.02 0.33 0.05 -0.28 17 1 0.06 0.01 -0.05 0.03 0.00 -0.02 0.29 0.04 -0.24 18 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 19 6 -0.04 0.04 0.01 0.02 -0.02 -0.00 -0.00 0.01 0.00 20 6 -0.04 0.04 0.00 0.02 -0.02 -0.00 -0.00 0.01 0.00 21 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 22 6 0.04 -0.04 -0.00 -0.02 0.02 0.00 0.01 -0.01 -0.01 23 6 0.04 -0.05 -0.01 -0.02 0.02 0.00 0.01 -0.01 -0.00 24 1 -0.28 0.30 0.04 0.14 -0.16 -0.02 -0.04 0.04 0.00 25 1 -0.26 0.28 0.04 0.14 -0.16 -0.02 -0.04 0.05 0.00 26 1 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 27 1 0.27 -0.29 -0.04 -0.15 0.15 0.02 0.05 -0.04 -0.01 28 1 0.27 -0.29 -0.04 -0.15 0.15 0.02 0.04 -0.04 -0.01 29 6 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 30 8 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 31 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 32 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 33 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 34 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 35 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 36 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 37 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 38 1 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.04 0.00 39 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 40 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.03 -0.00 41 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.03 -0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 43 6 -0.02 -0.02 -0.00 -0.05 -0.05 0.00 0.00 0.00 -0.00 44 6 -0.02 -0.02 -0.00 -0.05 -0.04 0.00 0.00 0.00 -0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 46 6 0.03 0.02 0.00 0.05 0.04 -0.00 -0.00 -0.00 0.00 47 6 0.02 0.02 0.00 0.05 0.04 -0.00 -0.00 -0.00 0.00 48 1 -0.15 -0.14 0.01 -0.33 -0.30 0.01 0.02 0.02 0.00 49 1 -0.15 -0.14 0.00 -0.33 -0.30 0.01 0.02 0.01 -0.00 50 1 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 51 1 0.15 0.13 -0.01 0.32 0.29 -0.01 -0.02 -0.02 -0.00 52 1 0.16 0.15 -0.01 0.33 0.30 -0.01 -0.02 -0.02 -0.00 53 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 54 6 0.01 -0.00 -0.02 -0.00 0.00 0.00 -0.02 -0.01 0.04 55 6 0.02 -0.00 -0.02 -0.00 0.00 0.01 -0.02 -0.00 0.03 56 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 57 6 -0.02 -0.00 0.02 0.00 0.00 -0.00 0.02 0.00 -0.04 58 6 -0.02 -0.00 0.02 0.00 -0.00 -0.00 0.01 0.01 -0.03 59 1 0.09 0.03 -0.16 -0.02 -0.01 0.03 -0.11 -0.03 0.21 60 1 0.08 0.02 -0.16 -0.02 -0.00 0.03 -0.14 -0.04 0.24 61 1 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.01 -0.01 0.01 62 1 -0.10 -0.03 0.16 0.02 0.01 -0.03 0.14 0.03 -0.24 63 1 -0.09 -0.02 0.15 0.01 0.00 -0.03 0.13 0.02 -0.22 64 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 65 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 66 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 67 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 68 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 69 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 70 1 0.02 0.01 0.03 -0.01 -0.01 -0.01 -0.02 -0.01 -0.04 71 1 0.01 0.01 0.02 -0.00 -0.00 -0.00 -0.02 -0.01 -0.05 72 1 -0.01 -0.00 -0.01 0.01 0.00 0.01 -0.00 -0.00 -0.00 73 1 -0.02 -0.01 -0.04 0.01 0.00 0.01 0.03 0.01 0.04 74 1 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.02 0.01 0.04 85 86 87 A A A Frequencies -- 869.9956 891.6480 892.6980 Red. masses -- 1.2475 5.1080 4.9407 Frc consts -- 0.5563 2.3927 2.3198 IR Inten -- 0.0098 14.6533 19.3902 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.00 0.10 0.15 0.21 0.12 -0.14 0.24 2 6 -0.00 -0.00 -0.00 0.15 0.00 -0.01 -0.05 -0.08 -0.17 3 6 -0.00 -0.00 0.00 0.12 -0.11 -0.06 -0.10 -0.10 0.01 4 6 0.00 0.00 0.00 -0.10 -0.21 -0.05 -0.10 0.21 0.02 5 6 0.00 -0.00 -0.00 -0.10 0.10 0.04 0.10 0.10 -0.06 6 6 0.00 -0.00 0.00 -0.05 0.07 -0.17 0.12 -0.02 -0.01 7 6 0.00 -0.00 0.00 -0.02 0.04 -0.03 0.01 -0.02 0.01 8 6 -0.00 -0.00 0.00 0.03 0.02 0.05 -0.02 -0.00 -0.01 9 6 -0.01 -0.00 -0.00 0.07 0.01 0.08 -0.02 -0.00 -0.04 10 6 0.00 -0.00 0.00 -0.02 0.03 -0.03 0.02 -0.01 -0.00 11 6 0.00 0.00 -0.00 -0.00 -0.09 -0.03 0.01 0.04 0.01 12 6 0.00 0.00 -0.00 -0.01 -0.04 -0.01 -0.00 0.02 0.02 13 1 -0.02 -0.00 0.02 0.01 -0.04 -0.03 0.06 0.04 -0.03 14 1 -0.02 0.00 0.01 0.03 -0.12 0.05 -0.06 0.06 -0.00 15 1 0.00 -0.00 -0.00 -0.07 0.01 0.00 -0.06 -0.03 0.07 16 1 0.02 0.01 -0.02 0.08 -0.10 0.10 -0.06 0.03 -0.02 17 1 0.02 0.00 -0.02 0.08 0.03 0.02 0.04 0.01 -0.06 18 6 -0.00 0.00 0.00 0.00 -0.02 0.00 0.03 0.04 -0.02 19 6 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.04 -0.02 -0.03 20 6 -0.00 0.00 0.00 0.01 0.01 0.01 -0.06 -0.05 -0.05 21 6 -0.00 -0.00 0.00 -0.02 0.01 0.01 0.03 0.02 -0.02 22 6 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.02 0.10 23 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.00 0.05 24 1 -0.00 0.00 0.00 -0.06 0.07 -0.01 0.03 -0.03 0.06 25 1 -0.01 0.01 0.00 0.06 -0.03 -0.02 -0.09 -0.07 0.09 26 1 -0.01 0.01 0.00 0.09 -0.10 -0.01 -0.01 0.05 -0.01 27 1 0.00 -0.00 -0.00 0.03 -0.00 -0.00 -0.11 -0.09 0.03 28 1 0.00 -0.00 -0.00 -0.07 0.08 0.01 -0.02 -0.05 -0.04 29 6 0.00 0.01 -0.00 -0.14 0.01 -0.03 -0.14 -0.00 -0.04 30 8 -0.00 -0.00 -0.00 0.02 -0.00 -0.00 0.02 0.00 -0.02 31 6 -0.00 -0.00 -0.00 -0.03 0.05 -0.01 -0.04 -0.04 -0.01 32 6 -0.00 -0.05 -0.00 0.00 0.01 0.03 0.00 -0.02 0.02 33 6 -0.00 -0.08 -0.01 0.02 -0.02 0.06 0.02 0.01 0.06 34 6 -0.00 -0.01 -0.00 -0.02 -0.04 -0.01 -0.02 0.04 -0.00 35 6 0.00 0.08 0.01 0.05 -0.01 -0.03 0.06 0.01 -0.04 36 6 0.00 0.07 0.00 0.02 0.02 -0.03 0.03 -0.02 -0.04 37 1 -0.03 -0.48 -0.03 0.02 -0.16 -0.04 0.04 0.17 -0.03 38 1 -0.03 -0.50 -0.03 0.09 0.05 0.01 0.10 -0.07 0.01 39 1 0.00 0.07 0.00 -0.01 0.23 0.01 -0.04 -0.24 -0.01 40 1 0.03 0.56 0.04 0.08 0.09 0.05 0.06 -0.09 0.04 41 1 0.02 0.39 0.02 -0.02 -0.13 0.01 -0.00 0.14 0.02 42 6 0.00 0.00 0.00 0.03 -0.04 -0.03 0.01 0.01 0.00 43 6 -0.00 0.00 -0.00 -0.00 -0.00 0.06 0.01 0.01 -0.00 44 6 -0.00 -0.00 -0.00 -0.00 0.01 0.11 -0.01 -0.01 -0.00 45 6 -0.00 -0.00 -0.00 0.03 -0.02 -0.02 -0.01 -0.01 0.00 46 6 0.00 -0.00 0.00 -0.07 0.08 -0.05 -0.00 -0.00 0.00 47 6 -0.00 -0.00 0.00 -0.04 0.03 -0.04 0.01 0.01 -0.00 48 1 0.00 0.00 0.00 -0.02 0.06 -0.05 -0.08 -0.06 0.00 49 1 0.00 -0.00 -0.00 -0.12 0.12 0.05 0.01 0.01 0.00 50 1 0.01 0.00 -0.00 -0.01 -0.06 -0.02 0.09 0.08 -0.00 51 1 0.00 0.00 -0.00 -0.10 0.08 0.11 0.05 0.04 -0.00 52 1 -0.00 -0.00 -0.00 0.03 0.02 0.07 -0.06 -0.05 -0.00 53 6 -0.00 -0.00 -0.00 0.02 0.02 0.03 -0.04 -0.03 -0.02 54 6 -0.00 0.00 0.00 0.01 -0.03 0.01 -0.02 0.04 0.02 55 6 -0.00 0.00 0.00 0.01 -0.05 -0.00 -0.01 0.09 0.01 56 6 -0.00 -0.00 -0.00 0.02 0.02 0.00 -0.01 -0.02 -0.04 57 6 0.00 -0.00 -0.00 -0.06 0.02 -0.04 0.09 -0.02 0.03 58 6 0.00 -0.00 -0.00 -0.03 0.01 -0.01 0.04 -0.03 0.03 59 1 -0.01 -0.00 0.02 -0.02 0.02 -0.05 0.09 -0.02 -0.04 60 1 -0.01 -0.00 0.02 -0.10 -0.05 -0.02 0.07 0.06 0.15 61 1 -0.00 -0.00 -0.00 -0.01 -0.01 0.08 -0.09 -0.04 0.10 62 1 0.01 0.01 -0.02 -0.05 -0.07 -0.02 0.07 0.11 0.04 63 1 0.01 0.00 -0.02 0.04 -0.04 -0.05 0.05 0.06 -0.11 64 6 0.00 -0.00 0.00 -0.02 -0.01 -0.04 -0.02 -0.02 -0.03 65 6 -0.00 0.00 -0.00 -0.01 -0.02 -0.03 -0.02 -0.00 -0.03 66 6 -0.00 -0.00 -0.00 0.02 0.00 0.02 -0.01 0.01 0.02 67 6 -0.00 -0.00 0.00 0.03 0.02 0.05 0.03 0.01 0.05 68 6 0.00 0.00 0.00 -0.00 -0.00 0.01 0.02 0.02 -0.00 69 6 0.00 0.00 0.00 -0.02 -0.01 -0.03 -0.02 0.02 -0.03 70 1 -0.00 -0.00 -0.01 0.14 0.08 0.23 0.12 0.09 0.20 71 1 -0.00 -0.00 -0.01 -0.03 -0.02 -0.04 -0.01 -0.03 -0.11 72 1 0.00 -0.00 0.00 -0.17 -0.07 -0.30 -0.16 -0.14 -0.29 73 1 0.00 0.00 0.01 -0.06 -0.04 -0.15 -0.07 -0.02 -0.07 74 1 0.00 0.00 0.01 0.12 0.04 0.20 0.13 0.06 0.22 88 89 90 A A A Frequencies -- 923.9479 930.0257 932.0573 Red. masses -- 4.0852 1.4750 1.4637 Frc consts -- 2.0547 0.7517 0.7492 IR Inten -- 18.0757 2.6423 13.9338 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 -0.09 -0.01 0.02 0.00 0.02 0.01 0.00 2 6 -0.03 -0.13 -0.00 0.03 0.00 0.01 0.01 0.01 -0.01 3 6 -0.04 0.01 -0.11 0.02 -0.01 -0.02 0.01 -0.00 -0.02 4 6 -0.07 -0.01 0.31 0.01 0.03 -0.02 -0.01 0.00 0.04 5 6 -0.06 -0.02 -0.09 -0.02 -0.01 0.03 0.02 0.00 -0.01 6 6 -0.04 0.14 -0.01 -0.03 -0.00 -0.01 0.01 -0.01 -0.01 7 6 -0.03 0.04 -0.02 0.00 0.01 -0.01 -0.03 -0.01 0.03 8 6 0.03 0.01 0.01 -0.00 0.00 0.01 0.05 0.01 -0.04 9 6 0.04 0.01 0.06 0.01 0.00 0.01 -0.01 -0.00 -0.00 10 6 -0.02 0.02 -0.00 0.00 0.00 -0.01 -0.05 -0.01 0.04 11 6 -0.00 -0.08 -0.02 -0.00 -0.01 -0.00 -0.00 0.01 0.00 12 6 -0.00 -0.03 -0.03 -0.01 -0.00 0.01 0.05 0.01 -0.04 13 1 -0.06 -0.06 0.03 0.04 -0.00 -0.03 -0.28 -0.03 0.23 14 1 0.03 -0.11 0.04 0.00 -0.01 0.00 -0.01 0.01 0.00 15 1 0.06 0.04 -0.05 -0.04 -0.01 0.03 0.31 0.04 -0.25 16 1 0.08 -0.04 0.04 0.01 -0.01 0.01 0.00 0.01 -0.01 17 1 -0.02 0.00 0.08 0.04 0.01 -0.02 -0.28 -0.05 0.22 18 6 -0.00 -0.02 -0.00 0.03 -0.05 -0.00 -0.01 0.03 0.00 19 6 -0.02 0.03 0.02 -0.04 0.05 0.01 0.02 -0.03 -0.01 20 6 0.02 0.02 0.01 0.01 0.01 0.01 -0.01 -0.01 -0.00 21 6 0.03 -0.04 -0.01 0.04 -0.05 -0.01 -0.02 0.03 0.00 22 6 0.00 -0.01 -0.01 0.01 -0.00 -0.02 -0.00 0.00 0.01 23 6 -0.03 0.03 0.00 -0.05 0.05 0.00 0.03 -0.03 -0.00 24 1 0.18 -0.18 -0.03 0.26 -0.28 -0.05 -0.14 0.14 0.03 25 1 -0.04 0.04 -0.00 -0.02 0.05 -0.01 0.00 -0.02 0.01 26 1 -0.21 0.20 0.00 -0.28 0.29 0.04 0.14 -0.15 -0.02 27 1 0.04 0.02 -0.01 0.04 -0.01 -0.01 -0.02 0.00 0.00 28 1 0.18 -0.16 -0.01 0.25 -0.25 -0.03 -0.13 0.13 0.02 29 6 0.16 -0.01 -0.02 -0.00 -0.01 0.00 -0.03 -0.00 -0.01 30 8 -0.01 0.00 -0.03 -0.00 0.00 0.00 0.01 0.00 -0.00 31 6 0.00 -0.00 0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 32 6 0.00 -0.00 -0.03 -0.00 -0.01 0.00 0.00 -0.00 -0.01 33 6 -0.02 0.00 -0.04 0.00 -0.00 0.00 -0.00 0.00 -0.01 34 6 0.01 0.01 0.02 0.00 0.02 0.00 0.00 0.00 0.00 35 6 0.02 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 -0.00 -0.03 -0.00 -0.01 0.00 0.00 -0.00 -0.01 37 1 0.01 0.04 -0.03 0.00 0.10 0.01 -0.00 0.01 -0.00 38 1 0.03 -0.02 0.02 -0.01 -0.02 -0.00 0.01 -0.00 0.01 39 1 -0.02 -0.05 0.08 -0.01 -0.12 -0.01 -0.00 -0.02 0.01 40 1 -0.08 0.01 -0.03 0.00 0.02 0.00 -0.02 0.00 -0.01 41 1 0.00 0.04 -0.03 0.00 0.09 0.01 0.00 0.01 -0.01 42 6 0.00 0.00 -0.01 -0.03 -0.04 -0.00 -0.02 -0.03 -0.00 43 6 -0.02 -0.02 0.01 0.05 0.05 0.01 0.03 0.03 0.00 44 6 0.00 0.01 0.02 -0.01 -0.00 0.02 -0.00 -0.00 0.01 45 6 0.02 0.02 -0.01 -0.05 -0.05 0.00 -0.03 -0.03 -0.00 46 6 0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.00 0.01 -0.00 47 6 -0.02 -0.02 0.01 0.04 0.05 -0.01 0.03 0.03 -0.00 48 1 0.13 0.11 0.00 -0.28 -0.24 0.00 -0.18 -0.16 0.00 49 1 0.01 -0.00 -0.01 -0.04 -0.00 0.01 -0.02 -0.00 0.00 50 1 -0.16 -0.12 -0.02 0.31 0.27 -0.01 0.21 0.18 -0.01 51 1 -0.04 -0.01 0.02 0.02 0.04 0.02 0.01 0.02 0.01 52 1 0.13 0.11 0.00 -0.29 -0.26 0.02 -0.19 -0.17 0.01 53 6 -0.03 -0.03 -0.01 0.01 0.01 0.00 -0.01 -0.00 0.03 54 6 -0.00 0.04 -0.03 0.00 -0.01 0.00 0.02 0.00 -0.04 55 6 -0.00 0.07 0.01 0.00 -0.01 0.00 0.01 -0.01 -0.01 56 6 -0.02 -0.02 0.02 0.00 0.00 -0.00 -0.02 -0.00 0.04 57 6 0.04 -0.02 0.03 -0.01 0.00 -0.01 -0.01 0.00 0.01 58 6 0.03 -0.01 -0.01 -0.01 0.00 0.00 0.02 0.01 -0.04 59 1 -0.03 -0.04 0.15 -0.00 0.01 -0.02 -0.13 -0.04 0.23 60 1 0.08 0.04 -0.01 -0.02 -0.01 -0.01 0.03 0.01 -0.06 61 1 0.09 -0.00 -0.15 -0.00 -0.01 0.02 0.14 0.04 -0.24 62 1 0.04 0.08 0.05 -0.00 -0.01 -0.01 -0.03 -0.02 0.05 63 1 -0.09 0.03 0.13 0.01 -0.01 -0.01 -0.11 -0.03 0.20 64 6 0.05 0.01 -0.02 -0.00 0.00 0.00 0.01 0.00 -0.01 65 6 -0.04 0.01 -0.04 0.00 -0.00 0.00 0.00 0.00 0.00 66 6 -0.04 0.06 0.01 0.00 -0.00 -0.00 -0.01 0.01 -0.00 67 6 0.04 0.01 0.03 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 68 6 -0.03 -0.06 0.04 0.00 0.00 -0.00 -0.00 -0.01 0.01 69 6 -0.03 -0.04 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 70 1 0.10 0.03 0.22 -0.01 -0.00 -0.02 -0.01 -0.01 -0.00 71 1 -0.09 -0.04 0.05 0.00 0.00 0.00 -0.02 -0.01 -0.00 72 1 -0.12 -0.07 -0.26 0.01 0.01 0.02 0.01 0.01 0.01 73 1 -0.09 0.03 0.03 0.00 -0.00 -0.01 -0.00 0.01 0.02 74 1 0.10 0.09 0.23 -0.01 -0.01 -0.02 -0.01 0.00 -0.01 91 92 93 A A A Frequencies -- 933.9500 939.4366 942.1335 Red. masses -- 1.6013 1.5432 1.6721 Frc consts -- 0.8230 0.8024 0.8744 IR Inten -- 4.1126 3.2973 3.8727 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.03 -0.01 0.03 0.05 -0.01 0.09 2 6 0.00 -0.03 0.02 -0.01 -0.01 0.02 0.00 0.01 -0.02 3 6 -0.00 0.02 -0.04 -0.02 0.02 -0.01 -0.01 -0.03 -0.02 4 6 0.00 -0.00 0.09 -0.02 -0.02 0.06 -0.04 -0.00 0.05 5 6 -0.02 -0.02 -0.03 -0.00 0.03 -0.03 -0.02 0.02 -0.02 6 6 -0.01 0.03 0.02 0.01 0.02 -0.02 -0.00 0.01 -0.01 7 6 0.02 0.01 -0.03 -0.03 0.00 0.01 0.01 0.01 -0.02 8 6 -0.04 -0.01 0.03 0.03 0.01 -0.01 -0.02 -0.00 0.02 9 6 0.01 0.00 0.01 0.02 0.00 -0.00 0.00 0.00 0.01 10 6 0.04 0.01 -0.03 -0.03 -0.01 0.03 0.02 0.01 -0.03 11 6 0.00 -0.01 -0.00 -0.01 -0.01 0.01 0.00 -0.01 -0.01 12 6 -0.04 -0.01 0.03 0.03 -0.00 -0.04 -0.02 -0.00 0.02 13 1 0.21 0.02 -0.18 -0.20 -0.04 0.16 0.15 0.02 -0.12 14 1 0.01 -0.02 0.00 0.05 -0.01 -0.03 -0.01 -0.02 0.02 15 1 -0.24 -0.03 0.20 0.21 0.03 -0.17 -0.16 -0.02 0.12 16 1 0.01 -0.01 0.01 -0.07 -0.02 0.07 0.06 -0.00 -0.03 17 1 0.22 0.03 -0.17 -0.15 -0.02 0.13 0.12 0.02 -0.08 18 6 -0.04 0.03 0.01 0.01 0.01 -0.01 0.00 -0.00 -0.00 19 6 0.04 -0.04 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 20 6 0.01 0.01 0.00 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 21 6 -0.04 0.04 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 22 6 -0.00 0.00 -0.01 -0.00 -0.01 0.02 -0.00 -0.00 0.00 23 6 0.04 -0.04 -0.01 -0.01 0.01 0.01 -0.00 0.00 0.00 24 1 -0.23 0.25 0.03 0.04 -0.04 0.01 0.00 -0.00 0.00 25 1 0.01 -0.01 -0.01 -0.02 -0.01 0.02 -0.01 -0.00 0.00 26 1 0.24 -0.26 -0.05 -0.04 0.04 -0.00 -0.00 0.00 -0.01 27 1 -0.01 0.03 -0.00 -0.00 -0.03 -0.00 0.00 -0.00 -0.00 28 1 -0.21 0.23 0.04 0.02 -0.04 -0.01 0.00 -0.00 0.00 29 6 0.03 -0.00 -0.01 0.02 -0.00 -0.01 0.01 0.00 -0.02 30 8 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.02 31 6 0.01 -0.00 0.01 -0.00 -0.01 0.00 -0.01 0.01 0.00 32 6 0.00 -0.00 -0.01 0.00 0.03 -0.00 0.00 -0.01 -0.00 33 6 -0.01 0.00 -0.02 -0.00 0.01 -0.00 -0.00 -0.00 0.00 34 6 0.00 0.00 0.01 -0.00 -0.04 0.00 0.00 0.01 0.00 35 6 -0.01 0.00 0.01 0.01 -0.01 -0.00 0.02 0.00 -0.01 36 6 -0.00 -0.00 -0.00 0.00 0.03 -0.01 0.00 -0.01 -0.01 37 1 -0.01 0.02 -0.00 -0.01 -0.18 -0.02 0.01 0.07 -0.01 38 1 -0.01 -0.00 0.01 0.02 0.03 0.01 0.03 -0.01 0.00 39 1 -0.00 -0.02 0.03 0.01 0.21 0.03 -0.01 -0.08 0.01 40 1 -0.04 0.01 -0.02 -0.01 -0.05 -0.00 -0.00 0.02 0.01 41 1 0.00 0.02 -0.02 -0.01 -0.16 -0.02 0.00 0.06 -0.00 42 6 -0.03 -0.03 0.00 -0.01 0.00 0.00 0.01 -0.00 -0.01 43 6 0.04 0.03 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 44 6 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.02 45 6 -0.04 -0.04 -0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.00 46 6 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.01 47 6 0.04 0.03 0.00 0.01 0.00 0.01 -0.01 -0.00 -0.00 48 1 -0.20 -0.19 0.01 -0.02 -0.03 0.01 0.03 0.03 -0.00 49 1 -0.01 -0.01 -0.00 0.01 -0.02 -0.01 -0.00 0.02 0.00 50 1 0.23 0.21 -0.01 0.03 0.03 -0.01 -0.04 -0.04 -0.00 51 1 -0.00 0.01 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.02 52 1 -0.22 -0.20 0.01 -0.03 -0.02 -0.01 0.04 0.03 0.01 53 6 0.01 -0.00 -0.02 0.02 0.00 -0.04 -0.01 -0.00 0.03 54 6 -0.01 0.00 0.02 -0.04 -0.01 0.05 0.03 0.00 -0.03 55 6 -0.00 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 56 6 0.01 0.00 -0.03 0.04 0.01 -0.06 -0.03 -0.01 0.04 57 6 0.01 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 58 6 -0.01 -0.00 0.03 -0.03 -0.02 0.05 0.02 0.01 -0.03 59 1 0.08 0.03 -0.14 0.17 0.05 -0.31 -0.09 -0.03 0.18 60 1 -0.01 -0.01 0.03 0.03 0.01 -0.03 -0.02 -0.00 0.04 61 1 -0.08 -0.03 0.15 -0.22 -0.05 0.38 0.12 0.03 -0.23 62 1 0.03 0.02 -0.03 0.01 0.01 -0.02 -0.01 -0.00 0.01 63 1 0.07 0.02 -0.13 0.18 0.05 -0.32 -0.10 -0.03 0.19 64 6 0.01 0.00 -0.00 -0.01 -0.01 -0.04 -0.03 -0.02 -0.08 65 6 -0.00 0.00 -0.00 0.02 0.01 0.04 0.04 0.03 0.07 66 6 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 67 6 0.00 0.00 0.00 -0.01 -0.01 -0.04 -0.03 -0.02 -0.07 68 6 -0.01 -0.01 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 69 6 -0.00 -0.00 -0.00 0.02 0.01 0.04 0.03 0.02 0.07 70 1 0.01 -0.00 0.02 -0.11 -0.06 -0.18 -0.21 -0.12 -0.35 71 1 -0.01 -0.00 0.02 -0.02 -0.01 -0.01 -0.03 -0.01 -0.04 72 1 -0.01 -0.00 -0.02 0.12 0.06 0.21 0.24 0.12 0.43 73 1 -0.02 0.00 -0.00 -0.02 -0.00 -0.00 -0.04 -0.01 -0.03 74 1 0.01 0.01 0.02 -0.12 -0.05 -0.20 -0.23 -0.09 -0.39 94 95 96 A A A Frequencies -- 944.7466 967.0450 967.3609 Red. masses -- 1.5401 1.3496 1.3490 Frc consts -- 0.8099 0.7436 0.7438 IR Inten -- 1.9711 0.4153 0.1244 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.07 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 2 6 -0.00 0.01 -0.02 0.00 0.00 -0.00 0.00 0.00 0.00 3 6 0.00 0.04 0.04 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 0.04 -0.03 0.00 0.00 -0.00 -0.00 0.00 -0.00 6 6 0.00 0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 7 6 0.02 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 8 6 -0.01 -0.00 0.01 -0.01 -0.00 0.01 0.00 -0.00 -0.00 9 6 -0.01 -0.00 0.00 0.01 0.00 -0.01 -0.00 0.00 0.00 10 6 0.02 0.00 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.00 -0.00 -0.00 12 6 -0.02 -0.00 0.02 0.01 0.00 -0.01 -0.00 -0.00 0.00 13 1 0.10 0.02 -0.08 -0.05 -0.01 0.04 0.02 0.00 -0.01 14 1 -0.02 -0.00 0.01 0.06 0.01 -0.05 -0.01 -0.00 0.01 15 1 -0.10 -0.01 0.09 -0.01 -0.00 0.01 -0.01 -0.00 0.01 16 1 0.04 0.01 -0.03 -0.06 -0.01 0.05 0.02 0.00 -0.01 17 1 0.07 0.01 -0.06 0.05 0.01 -0.04 -0.01 -0.00 0.00 18 6 0.02 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 19 6 -0.01 0.01 -0.00 0.04 -0.04 -0.01 -0.04 0.05 0.01 20 6 -0.01 -0.01 -0.01 -0.03 0.04 0.01 0.04 -0.04 -0.01 21 6 0.01 -0.01 -0.00 -0.01 0.00 0.00 0.01 -0.01 -0.00 22 6 -0.00 -0.01 0.02 0.04 -0.04 -0.01 -0.04 0.05 0.01 23 6 -0.01 0.01 0.01 -0.03 0.04 0.01 0.04 -0.04 -0.01 24 1 0.05 -0.06 0.00 0.19 -0.20 -0.03 -0.22 0.23 0.03 25 1 -0.03 -0.01 0.02 -0.22 0.24 0.03 0.26 -0.27 -0.04 26 1 -0.05 0.05 -0.00 0.04 -0.04 -0.00 -0.04 0.05 0.00 27 1 0.00 -0.04 -0.00 0.19 -0.20 -0.03 -0.22 0.23 0.03 28 1 0.03 -0.05 -0.01 -0.21 0.22 0.03 0.24 -0.26 -0.03 29 6 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 30 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 31 6 -0.00 -0.06 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 32 6 0.00 0.07 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 33 6 0.00 0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 34 6 -0.01 -0.09 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 35 6 0.00 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 36 6 0.01 0.09 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 37 1 -0.03 -0.50 -0.03 0.00 0.00 0.00 -0.00 0.00 -0.00 38 1 0.01 0.07 0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 39 1 0.03 0.56 0.04 -0.00 -0.02 -0.00 0.00 0.01 0.00 40 1 -0.01 -0.18 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 41 1 -0.02 -0.40 -0.02 0.00 0.01 -0.00 -0.00 -0.01 0.00 42 6 -0.03 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 43 6 0.01 0.01 -0.01 0.01 0.01 -0.00 -0.01 -0.01 0.00 44 6 0.00 -0.01 -0.03 -0.02 -0.02 0.00 0.02 0.02 -0.00 45 6 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 46 6 0.02 -0.01 0.01 0.01 0.01 -0.00 -0.02 -0.01 0.00 47 6 0.01 0.01 0.00 -0.02 -0.01 0.00 0.02 0.02 -0.00 48 1 -0.05 -0.06 0.01 0.09 0.08 -0.00 -0.10 -0.09 0.00 49 1 -0.01 -0.04 -0.00 -0.08 -0.07 0.00 0.09 0.08 -0.00 50 1 0.07 0.06 0.01 -0.02 -0.02 -0.00 0.02 0.02 0.00 51 1 0.02 -0.02 -0.03 0.10 0.09 -0.00 -0.11 -0.10 0.00 52 1 -0.07 -0.06 -0.01 -0.08 -0.07 0.00 0.09 0.08 -0.00 53 6 -0.01 -0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.00 54 6 0.02 0.00 -0.02 0.00 0.00 -0.01 -0.00 0.00 -0.00 55 6 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 56 6 -0.02 -0.01 0.03 -0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.00 0.00 -0.00 58 6 0.01 0.01 -0.02 -0.00 -0.00 0.01 0.00 -0.00 0.00 59 1 -0.07 -0.02 0.13 0.03 0.01 -0.05 0.00 -0.00 -0.00 60 1 -0.02 -0.01 0.03 -0.03 -0.01 0.06 -0.00 0.00 -0.00 61 1 0.10 0.02 -0.17 0.01 0.00 -0.01 -0.00 0.00 0.01 62 1 -0.01 -0.00 0.02 0.03 0.00 -0.04 0.00 -0.00 -0.00 63 1 -0.08 -0.02 0.14 -0.03 -0.00 0.05 0.00 0.00 -0.01 64 6 0.01 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 65 6 -0.00 0.00 -0.01 0.03 0.01 0.05 0.03 0.01 0.05 66 6 -0.01 0.00 0.00 -0.03 -0.02 -0.06 -0.03 -0.01 -0.05 67 6 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.01 0.00 -0.00 0.03 0.02 0.06 0.03 0.01 0.05 69 6 -0.01 0.01 -0.01 -0.03 -0.02 -0.06 -0.03 -0.02 -0.05 70 1 0.02 0.02 0.04 0.18 0.10 0.31 0.16 0.09 0.28 71 1 0.02 -0.00 -0.01 -0.17 -0.09 -0.30 -0.15 -0.08 -0.27 72 1 -0.02 -0.03 -0.04 -0.01 -0.00 -0.02 -0.01 -0.00 -0.02 73 1 -0.01 0.00 0.02 0.18 0.09 0.31 0.16 0.08 0.28 74 1 0.02 0.02 0.04 -0.17 -0.08 -0.30 -0.16 -0.07 -0.27 97 98 99 A A A Frequencies -- 968.7474 970.5428 978.6904 Red. masses -- 1.3485 1.3510 1.3542 Frc consts -- 0.7456 0.7498 0.7643 IR Inten -- 0.0774 1.0814 0.0754 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 0.01 0.00 -0.00 8 6 0.00 -0.00 -0.00 -0.05 -0.01 0.04 -0.05 -0.02 0.04 9 6 -0.00 -0.00 0.00 0.05 0.01 -0.04 0.03 0.01 -0.03 10 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.02 11 6 0.00 0.00 -0.00 -0.05 -0.00 0.04 -0.05 -0.01 0.04 12 6 -0.00 -0.00 0.00 0.05 0.01 -0.04 0.05 0.01 -0.03 13 1 0.01 0.00 -0.01 -0.26 -0.04 0.21 -0.24 -0.02 0.22 14 1 -0.01 -0.00 0.01 0.25 0.04 -0.21 0.30 0.04 -0.25 15 1 0.00 0.00 -0.00 0.02 0.00 -0.02 -0.10 -0.00 0.08 16 1 0.01 0.00 -0.01 -0.28 -0.04 0.23 -0.19 -0.02 0.15 17 1 -0.01 -0.00 0.01 0.25 0.04 -0.21 0.29 0.03 -0.23 18 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 19 6 -0.02 0.02 0.01 -0.01 0.01 0.00 -0.00 0.00 -0.00 20 6 0.02 -0.02 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 21 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 22 6 -0.02 0.02 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 23 6 0.02 -0.02 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 24 1 -0.12 0.13 0.02 -0.04 0.05 0.01 -0.01 0.01 0.00 25 1 0.13 -0.13 -0.02 0.05 -0.05 -0.01 0.01 -0.01 -0.00 26 1 -0.01 0.02 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 27 1 -0.11 0.12 0.02 -0.04 0.04 0.01 -0.01 0.01 0.00 28 1 0.12 -0.13 -0.02 0.05 -0.05 -0.01 0.01 -0.01 -0.00 29 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 30 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 32 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 33 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 34 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 35 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 36 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 37 1 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.03 0.00 38 1 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.03 -0.00 39 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.00 40 1 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.02 0.00 41 1 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.00 42 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 43 6 0.05 0.06 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 44 6 -0.06 -0.06 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 45 6 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 46 6 0.06 0.05 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 47 6 -0.06 -0.06 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 48 1 0.34 0.31 -0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 49 1 -0.32 -0.29 0.01 0.01 0.01 -0.00 0.00 -0.00 0.00 50 1 -0.04 -0.04 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 51 1 0.37 0.33 -0.01 -0.02 -0.02 0.00 0.01 0.01 -0.00 52 1 -0.33 -0.29 0.01 0.01 0.01 0.00 -0.01 -0.00 -0.00 53 6 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 54 6 0.00 -0.00 0.00 0.03 0.01 -0.06 -0.02 -0.01 0.06 55 6 -0.00 -0.00 0.00 -0.03 -0.01 0.04 0.03 0.02 -0.06 56 6 0.00 -0.00 -0.00 -0.01 -0.00 0.02 -0.01 -0.01 0.00 57 6 0.00 -0.00 0.00 0.03 0.01 -0.06 -0.02 -0.01 0.05 58 6 -0.00 0.00 0.00 -0.03 -0.01 0.05 0.03 0.03 -0.05 59 1 0.00 0.00 -0.01 0.14 0.05 -0.26 -0.17 -0.04 0.33 60 1 0.00 0.00 -0.00 -0.19 -0.05 0.34 0.14 0.03 -0.25 61 1 -0.01 -0.00 0.01 0.06 0.02 -0.10 0.02 -0.01 -0.05 62 1 0.00 0.00 -0.01 0.14 0.03 -0.24 -0.18 -0.04 0.31 63 1 0.00 0.00 0.00 -0.18 -0.04 0.31 0.19 0.02 -0.30 64 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 65 6 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.00 0.00 -0.00 66 6 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 67 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 68 6 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 69 6 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.00 0.00 70 1 -0.00 -0.00 -0.00 -0.03 -0.02 -0.05 -0.00 -0.00 -0.00 71 1 -0.00 -0.00 0.00 0.03 0.02 0.05 0.01 0.00 0.01 72 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 73 1 -0.00 0.00 -0.00 -0.03 -0.01 -0.05 0.00 0.00 0.01 74 1 -0.00 0.00 0.00 0.03 0.01 0.06 -0.00 0.00 -0.00 100 101 102 A A A Frequencies -- 981.4606 985.7400 993.7005 Red. masses -- 1.3897 3.3485 1.2560 Frc consts -- 0.7887 1.9170 0.7307 IR Inten -- 0.7691 7.7166 0.3471 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.00 -0.01 0.22 0.00 -0.01 -0.01 -0.01 2 6 -0.00 0.01 0.00 0.02 -0.08 -0.02 -0.00 -0.00 -0.00 3 6 0.00 0.02 0.01 -0.01 -0.12 -0.07 0.00 0.01 0.01 4 6 -0.01 -0.03 -0.00 0.03 0.22 0.00 0.01 -0.01 -0.01 5 6 -0.00 0.02 -0.01 0.00 -0.11 0.06 0.00 0.00 -0.00 6 6 0.01 0.01 -0.00 -0.03 -0.08 0.02 0.00 0.01 0.00 7 6 -0.00 0.00 -0.00 0.01 -0.03 0.02 -0.00 0.00 -0.00 8 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.02 -0.01 -0.02 0.01 0.00 -0.00 10 6 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 11 6 0.00 -0.01 -0.00 0.00 0.04 0.01 0.00 -0.00 -0.00 12 6 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 13 1 0.01 0.00 -0.01 -0.00 0.01 0.01 0.00 -0.00 -0.01 14 1 -0.01 -0.01 0.01 -0.02 0.05 -0.01 -0.02 -0.01 0.02 15 1 0.00 0.00 0.00 0.00 -0.01 -0.02 0.03 0.01 -0.02 16 1 0.01 0.00 -0.01 -0.03 0.00 -0.02 -0.03 -0.00 0.03 17 1 -0.01 -0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 -0.02 18 6 0.01 0.00 -0.00 -0.05 -0.03 0.02 0.00 0.00 -0.00 19 6 -0.00 -0.00 0.00 0.01 0.00 0.01 0.00 -0.00 -0.00 20 6 -0.01 -0.00 -0.01 0.05 0.02 0.03 -0.00 0.00 0.00 21 6 0.01 0.00 -0.00 -0.02 0.01 0.00 0.00 -0.00 -0.00 22 6 -0.00 -0.00 0.01 0.01 0.00 -0.06 -0.00 0.00 0.00 23 6 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 24 1 0.01 -0.02 -0.00 -0.00 0.00 -0.02 -0.01 0.01 0.00 25 1 -0.01 -0.01 0.01 -0.04 0.10 -0.05 0.02 -0.02 -0.00 26 1 -0.01 0.01 -0.00 0.09 -0.10 -0.01 -0.02 0.03 0.00 27 1 0.00 -0.02 -0.00 -0.02 0.12 0.02 0.02 -0.03 -0.00 28 1 -0.01 0.00 0.00 0.02 0.00 0.01 -0.01 0.02 0.00 29 6 0.00 0.01 0.00 -0.00 -0.06 -0.00 -0.00 0.00 0.00 30 8 0.00 -0.00 -0.00 0.00 0.02 0.00 0.00 -0.00 0.00 31 6 -0.00 0.00 -0.00 0.00 -0.09 -0.00 0.00 0.00 0.00 32 6 0.01 0.08 0.01 0.00 0.03 0.00 0.00 0.00 -0.00 33 6 -0.00 -0.06 -0.00 0.00 0.05 -0.00 -0.00 -0.01 -0.00 34 6 -0.00 -0.03 -0.00 -0.00 -0.09 -0.01 -0.00 0.01 -0.00 35 6 0.01 0.10 0.01 -0.01 0.06 0.01 -0.00 -0.00 0.00 36 6 -0.00 -0.09 -0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 37 1 0.03 0.55 0.03 -0.00 0.04 0.01 -0.00 -0.00 0.00 38 1 -0.03 -0.54 -0.03 -0.04 -0.42 -0.03 -0.00 0.02 0.00 39 1 0.01 0.18 0.01 0.03 0.55 0.03 -0.00 -0.03 -0.00 40 1 0.02 0.28 0.02 -0.02 -0.34 -0.03 0.00 0.03 -0.00 41 1 -0.02 -0.49 -0.03 -0.01 -0.11 -0.01 -0.00 -0.02 -0.00 42 6 -0.01 0.00 0.01 0.05 -0.03 -0.03 -0.01 0.00 0.00 43 6 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 44 6 0.00 -0.00 -0.01 -0.02 -0.01 0.07 0.01 0.00 -0.01 45 6 -0.01 0.00 0.00 0.02 0.01 -0.00 -0.01 -0.01 0.00 46 6 0.01 -0.01 0.01 -0.05 0.03 -0.03 0.01 0.00 0.00 47 6 0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.00 -0.00 0.00 48 1 0.00 -0.00 -0.00 -0.01 0.02 -0.01 0.02 0.02 -0.00 49 1 -0.00 -0.02 0.00 0.03 0.13 -0.01 -0.04 -0.05 0.00 50 1 0.01 0.02 0.00 -0.11 -0.10 -0.00 0.05 0.04 0.00 51 1 0.00 -0.01 -0.01 0.06 0.11 0.07 -0.04 -0.04 -0.01 52 1 -0.01 -0.01 -0.00 -0.00 -0.00 0.02 0.02 0.02 -0.00 53 6 0.00 0.00 0.00 -0.01 -0.02 -0.02 -0.00 -0.00 -0.00 54 6 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 55 6 -0.00 -0.01 0.00 -0.00 0.03 0.01 0.00 0.00 -0.00 56 6 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.00 0.00 0.00 57 6 -0.00 0.00 -0.01 0.02 -0.01 0.02 0.00 -0.00 -0.00 58 6 -0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 59 1 0.01 0.00 -0.02 0.01 -0.01 0.02 0.00 -0.00 -0.00 60 1 -0.02 -0.00 0.02 0.05 0.01 -0.03 -0.01 -0.00 0.01 61 1 0.00 0.00 -0.01 -0.01 -0.02 0.04 0.01 0.00 -0.02 62 1 0.00 -0.00 -0.01 0.03 0.04 -0.01 -0.01 0.00 0.03 63 1 -0.01 -0.00 0.02 -0.01 0.02 -0.01 0.01 0.00 -0.02 64 6 0.00 -0.00 0.00 -0.01 0.02 -0.02 0.00 0.00 0.01 65 6 -0.00 0.00 -0.00 0.00 -0.02 0.01 -0.02 -0.01 -0.03 66 6 -0.00 0.00 -0.00 0.03 -0.01 0.00 0.03 0.02 0.06 67 6 0.00 -0.00 0.00 -0.02 0.01 -0.02 -0.04 -0.02 -0.07 68 6 0.00 0.00 -0.00 -0.01 -0.01 0.02 0.04 0.02 0.07 69 6 -0.00 0.00 -0.00 0.01 -0.03 0.00 -0.02 -0.01 -0.04 70 1 -0.00 0.00 0.00 0.03 -0.02 0.02 0.15 0.09 0.26 71 1 0.01 0.00 0.01 -0.10 -0.02 -0.06 -0.23 -0.14 -0.43 72 1 -0.01 -0.02 -0.01 0.04 0.11 0.09 0.24 0.13 0.44 73 1 -0.00 0.00 0.01 0.01 -0.02 -0.10 -0.23 -0.11 -0.41 74 1 0.00 0.00 0.00 -0.01 -0.02 -0.00 0.15 0.06 0.26 103 104 105 A A A Frequencies -- 994.5827 995.4842 995.9597 Red. masses -- 1.2569 1.2561 1.2583 Frc consts -- 0.7326 0.7334 0.7354 IR Inten -- 0.4029 0.1008 1.6137 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.02 0.00 -0.00 0.01 0.00 2 6 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 3 6 0.00 0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 4 6 -0.00 -0.01 -0.01 -0.00 0.01 -0.00 0.00 0.01 -0.00 5 6 -0.00 0.01 0.00 0.00 -0.01 0.01 -0.00 -0.01 0.00 6 6 -0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 7 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 8 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 9 6 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.03 0.00 -0.02 10 6 -0.01 -0.00 0.01 0.00 0.00 -0.01 -0.03 -0.01 0.03 11 6 0.01 -0.00 -0.01 -0.01 0.00 0.01 0.04 0.00 -0.03 12 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.00 0.01 13 1 0.03 0.00 -0.02 -0.02 -0.00 0.02 0.14 0.02 -0.12 14 1 -0.05 -0.01 0.04 0.04 0.01 -0.03 -0.23 -0.04 0.20 15 1 0.06 0.01 -0.05 -0.04 -0.01 0.03 0.24 0.03 -0.20 16 1 -0.05 -0.01 0.05 0.03 0.00 -0.03 -0.20 -0.03 0.17 17 1 0.03 0.01 -0.02 -0.02 -0.00 0.01 0.10 0.02 -0.08 18 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 19 6 -0.03 0.03 0.01 -0.00 0.00 -0.00 0.01 -0.01 0.00 20 6 0.05 -0.06 -0.01 0.01 -0.00 0.00 -0.00 0.01 0.00 21 6 -0.05 0.06 0.01 -0.01 0.00 0.00 0.01 -0.01 -0.00 22 6 0.05 -0.05 -0.01 0.00 -0.00 -0.01 -0.01 0.01 -0.00 23 6 -0.02 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 24 1 0.17 -0.19 -0.03 0.02 -0.02 -0.00 -0.03 0.03 0.00 25 1 -0.31 0.33 0.05 -0.03 0.03 -0.00 0.05 -0.05 -0.01 26 1 0.36 -0.38 -0.05 0.03 -0.03 -0.00 -0.05 0.05 0.01 27 1 -0.36 0.38 0.05 -0.02 0.03 0.01 0.06 -0.05 -0.01 28 1 0.22 -0.24 -0.03 0.02 -0.01 -0.00 -0.04 0.04 0.01 29 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 30 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 31 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 32 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 33 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 34 6 0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 35 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 36 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 37 1 0.00 -0.01 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 38 1 0.00 0.03 0.00 -0.00 -0.03 -0.00 -0.00 -0.02 -0.00 39 1 0.00 -0.04 -0.00 0.01 0.04 0.00 0.00 0.02 0.00 40 1 0.01 0.04 0.01 0.00 -0.05 -0.00 -0.00 -0.03 -0.00 41 1 -0.00 -0.02 0.00 -0.00 0.02 0.00 -0.00 0.02 0.00 42 6 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 43 6 0.00 0.00 -0.00 -0.03 -0.02 -0.00 -0.00 -0.00 -0.00 44 6 -0.00 -0.00 -0.01 0.05 0.05 0.00 0.01 0.01 0.00 45 6 0.00 0.00 0.00 -0.06 -0.06 0.00 -0.01 -0.01 -0.00 46 6 0.00 -0.01 0.00 0.06 0.06 -0.00 0.01 0.01 -0.00 47 6 0.00 0.00 -0.00 -0.03 -0.03 0.00 -0.01 -0.00 0.00 48 1 -0.01 -0.01 0.00 0.24 0.22 -0.01 0.04 0.04 0.00 49 1 0.02 0.01 0.00 -0.39 -0.34 0.01 -0.06 -0.06 0.00 50 1 -0.01 -0.01 0.00 0.39 0.35 -0.01 0.06 0.05 -0.00 51 1 0.01 0.01 -0.01 -0.35 -0.31 0.01 -0.05 -0.05 0.00 52 1 -0.00 -0.00 -0.00 0.20 0.18 -0.01 0.03 0.03 -0.00 53 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 54 6 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.02 -0.00 0.03 55 6 0.00 -0.00 -0.01 -0.01 0.00 0.01 0.03 0.02 -0.06 56 6 -0.00 -0.00 0.01 0.01 0.00 -0.01 -0.03 -0.01 0.06 57 6 0.00 0.00 -0.01 -0.00 -0.00 0.01 0.03 0.01 -0.04 58 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.02 59 1 0.01 0.00 -0.02 -0.02 -0.01 0.04 0.10 0.03 -0.18 60 1 -0.03 -0.01 0.04 0.04 0.01 -0.06 -0.17 -0.06 0.31 61 1 0.03 0.01 -0.05 -0.03 -0.01 0.06 0.20 0.05 -0.34 62 1 -0.03 -0.01 0.05 0.04 0.01 -0.06 -0.21 -0.04 0.37 63 1 0.02 0.00 -0.04 -0.02 -0.00 0.04 0.14 0.03 -0.26 64 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 65 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 66 6 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 67 6 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 0.00 0.00 68 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 69 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 70 1 0.01 0.01 0.01 -0.01 -0.01 -0.03 -0.01 -0.01 -0.02 71 1 -0.01 -0.01 -0.02 0.01 0.01 0.04 0.02 0.01 0.04 72 1 0.01 -0.00 0.02 -0.02 -0.00 -0.03 -0.02 -0.01 -0.04 73 1 -0.01 -0.00 -0.02 0.02 0.01 0.03 0.03 0.01 0.04 74 1 0.01 0.00 0.01 -0.02 -0.01 -0.02 -0.02 -0.01 -0.03 106 107 108 A A A Frequencies -- 998.8827 1005.3964 1016.8184 Red. masses -- 1.2756 1.3953 6.1543 Frc consts -- 0.7499 0.8310 3.7490 IR Inten -- 0.1581 4.4888 0.2862 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.00 0.00 -0.06 -0.00 0.01 0.01 -0.00 2 6 -0.00 -0.01 0.01 -0.01 0.03 0.01 -0.00 -0.01 -0.00 3 6 -0.00 -0.00 -0.00 0.00 0.02 0.01 -0.00 0.00 0.00 4 6 0.00 -0.00 0.00 -0.01 -0.06 -0.00 -0.00 -0.00 -0.01 5 6 0.00 0.00 0.00 -0.00 0.02 -0.01 0.00 -0.00 0.00 6 6 0.00 -0.00 -0.00 0.01 0.03 -0.01 0.00 -0.01 0.00 7 6 -0.00 -0.00 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.00 8 6 0.04 0.02 -0.02 0.00 -0.00 -0.00 0.04 0.25 0.09 9 6 -0.05 -0.01 0.04 0.01 0.00 0.01 -0.03 -0.02 -0.03 10 6 0.06 -0.01 -0.03 0.00 0.00 -0.00 0.13 -0.19 0.12 11 6 -0.04 -0.00 0.04 -0.00 -0.02 -0.00 0.01 0.04 0.02 12 6 0.01 -0.00 -0.03 -0.00 -0.00 -0.00 -0.17 -0.07 -0.21 13 1 -0.17 -0.03 0.12 -0.01 -0.00 0.00 -0.16 -0.12 -0.21 14 1 0.28 0.05 -0.23 0.01 -0.02 -0.00 0.04 0.02 0.04 15 1 -0.30 -0.06 0.26 -0.00 0.01 0.01 0.12 -0.20 0.13 16 1 0.34 0.04 -0.28 0.01 0.00 0.00 0.00 -0.04 -0.04 17 1 -0.25 -0.02 0.21 -0.00 -0.00 0.01 0.05 0.24 0.14 18 6 0.00 0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 19 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.02 0.14 20 6 0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 21 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.09 -0.05 22 6 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 0.02 23 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.09 -0.07 -0.09 24 1 0.01 -0.01 0.00 0.01 -0.01 -0.00 -0.09 -0.05 -0.11 25 1 -0.02 0.02 0.00 -0.01 0.01 0.01 0.02 0.01 0.01 26 1 0.01 -0.02 -0.00 0.01 -0.00 0.00 0.08 0.10 -0.05 27 1 -0.02 0.02 0.00 -0.02 0.00 -0.00 0.01 -0.01 -0.02 28 1 0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.02 0.01 0.15 29 6 -0.00 -0.00 0.00 0.00 0.02 0.00 -0.00 0.00 0.00 30 8 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 31 6 0.00 0.00 0.00 -0.00 0.03 0.00 -0.00 0.00 -0.00 32 6 -0.00 -0.00 -0.00 -0.01 -0.09 -0.00 -0.00 -0.00 -0.00 33 6 -0.00 -0.00 -0.00 0.01 0.09 0.01 0.00 0.00 0.00 34 6 0.00 0.00 0.00 -0.00 -0.06 -0.00 -0.00 0.00 -0.00 35 6 -0.00 -0.00 0.00 0.01 0.05 0.00 0.00 -0.00 -0.00 36 6 -0.00 0.00 -0.00 -0.00 -0.03 -0.00 0.00 0.00 0.00 37 1 -0.00 -0.00 -0.00 0.01 0.24 0.01 -0.00 -0.01 0.00 38 1 -0.00 0.00 0.00 -0.02 -0.34 -0.02 0.00 0.01 -0.00 39 1 -0.00 -0.00 0.00 0.02 0.38 0.02 -0.00 -0.00 -0.00 40 1 -0.00 0.00 -0.00 -0.03 -0.54 -0.03 0.00 -0.00 0.00 41 1 0.00 0.00 -0.00 0.03 0.59 0.04 0.00 0.01 0.00 42 6 0.00 0.00 -0.00 -0.01 0.01 0.01 -0.01 0.00 0.00 43 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.03 -0.03 0.03 44 6 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 45 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.03 0.03 0.02 46 6 0.00 0.00 -0.00 0.01 -0.01 0.01 0.01 -0.01 0.01 47 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.05 48 1 0.01 0.00 0.00 -0.02 -0.01 0.00 -0.01 0.01 -0.05 49 1 -0.01 -0.00 -0.00 0.03 0.00 0.00 -0.00 -0.01 0.01 50 1 0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.02 0.04 0.02 51 1 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 -0.01 52 1 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.04 -0.02 0.04 53 6 0.00 0.00 -0.00 0.01 0.01 0.01 -0.00 -0.01 -0.01 54 6 -0.03 0.01 0.01 0.00 -0.00 0.00 0.21 -0.10 0.10 55 6 0.02 0.00 -0.03 0.00 -0.02 -0.00 -0.02 0.05 -0.00 56 6 -0.01 0.01 0.05 -0.00 0.00 -0.00 -0.14 -0.14 -0.10 57 6 0.02 0.01 -0.04 -0.01 0.00 -0.01 0.04 -0.03 0.02 58 6 -0.01 -0.03 0.03 -0.00 0.00 -0.00 -0.07 0.24 0.00 59 1 0.12 0.01 -0.22 -0.00 0.00 -0.01 -0.13 0.24 -0.03 60 1 -0.15 -0.04 0.27 -0.01 0.00 -0.00 0.02 -0.07 0.02 61 1 0.15 0.05 -0.22 -0.01 0.01 -0.00 -0.14 -0.15 -0.11 62 1 -0.13 -0.03 0.23 -0.01 -0.02 -0.00 -0.05 0.04 -0.04 63 1 0.07 0.04 -0.16 0.01 -0.00 0.00 0.19 -0.18 0.10 64 6 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 0.00 -0.01 65 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.02 0.01 66 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.00 0.01 -0.00 67 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.01 68 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 69 6 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.00 70 1 0.00 0.00 0.00 0.00 0.01 0.02 0.01 0.03 0.02 71 1 -0.01 -0.00 -0.01 0.01 -0.01 -0.02 -0.01 -0.01 -0.00 72 1 0.01 0.01 0.01 0.01 -0.02 0.01 0.02 0.01 -0.01 73 1 -0.01 -0.00 -0.02 -0.02 -0.00 -0.00 0.00 0.01 0.00 74 1 0.01 0.00 0.02 0.01 0.01 0.02 -0.01 -0.03 -0.01 109 110 111 A A A Frequencies -- 1017.0060 1017.5276 1019.7218 Red. masses -- 6.1601 6.1780 5.8131 Frc consts -- 3.7539 3.7687 3.5614 IR Inten -- 1.4044 2.4352 0.6645 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 0.02 0.01 -0.01 -0.07 -0.02 0.02 2 6 0.00 0.01 0.01 0.00 0.01 0.01 -0.00 0.01 -0.00 3 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.03 -0.02 4 6 -0.01 -0.00 -0.01 -0.02 0.01 -0.01 0.04 -0.02 0.04 5 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.04 -0.02 6 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.00 0.01 -0.00 7 6 0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 8 6 0.01 0.05 0.02 -0.02 -0.08 -0.02 0.01 0.16 0.07 9 6 -0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.03 10 6 0.02 -0.04 0.02 -0.04 0.06 -0.04 0.08 -0.12 0.08 11 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.01 0.02 0.01 12 6 -0.03 -0.01 -0.04 0.05 0.02 0.06 -0.11 -0.05 -0.14 13 1 -0.02 -0.02 -0.05 0.03 0.03 0.08 -0.09 -0.08 -0.15 14 1 0.00 0.00 0.01 -0.00 0.01 -0.01 -0.01 -0.00 0.06 15 1 0.02 -0.04 0.02 -0.04 0.06 -0.04 0.13 -0.11 0.05 16 1 0.00 -0.01 -0.01 -0.02 0.01 0.01 -0.08 -0.04 0.05 17 1 0.01 0.05 0.03 0.01 -0.07 -0.06 0.19 0.17 0.00 18 6 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.03 0.02 -0.02 19 6 -0.00 0.01 -0.09 0.02 -0.05 0.36 -0.00 0.01 -0.01 20 6 0.01 0.01 0.01 -0.04 -0.02 -0.04 -0.02 -0.02 -0.02 21 6 -0.05 -0.05 0.03 0.22 0.22 -0.14 -0.01 -0.01 0.00 22 6 -0.00 0.00 -0.02 0.01 -0.00 0.05 -0.00 -0.01 0.04 23 6 0.06 0.04 0.06 -0.23 -0.17 -0.23 0.01 0.01 0.01 24 1 0.05 0.04 0.07 -0.19 -0.18 -0.28 0.01 0.00 0.01 25 1 -0.01 -0.01 -0.01 0.03 0.04 0.05 -0.00 -0.01 0.04 26 1 -0.05 -0.06 0.03 0.22 0.23 -0.14 -0.01 -0.01 -0.00 27 1 -0.00 0.01 0.02 0.02 -0.03 -0.07 -0.03 -0.01 -0.02 28 1 -0.01 -0.01 -0.10 0.02 0.04 0.39 0.01 -0.02 -0.01 29 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 30 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 31 6 -0.01 -0.00 -0.00 -0.02 0.00 -0.01 0.04 0.00 0.02 32 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.06 -0.00 0.05 33 6 0.00 -0.00 0.01 0.00 -0.00 0.02 -0.01 0.01 -0.06 34 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.07 -0.01 0.03 35 6 0.01 0.00 -0.01 0.01 -0.00 -0.01 -0.04 0.00 0.04 36 6 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 -0.08 37 1 0.00 0.05 0.01 -0.00 -0.03 0.00 0.00 0.02 -0.09 38 1 0.01 -0.03 -0.01 0.01 0.02 -0.01 -0.03 -0.01 0.04 39 1 -0.00 0.01 -0.00 -0.00 -0.01 -0.00 0.07 -0.00 0.04 40 1 0.00 -0.00 0.01 0.00 0.00 0.02 -0.01 -0.00 -0.06 41 1 -0.00 -0.02 -0.00 0.00 0.00 -0.01 -0.06 0.01 0.06 42 6 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.02 43 6 -0.22 0.23 -0.21 -0.07 0.07 -0.06 -0.01 0.01 -0.01 44 6 0.01 -0.00 0.05 0.00 -0.00 0.02 0.00 0.00 0.03 45 6 0.21 -0.23 -0.17 0.06 -0.07 -0.05 0.01 -0.01 -0.01 46 6 -0.03 0.03 -0.04 -0.01 0.01 -0.01 -0.02 0.02 -0.02 47 6 0.02 0.01 0.38 0.01 0.00 0.11 -0.00 -0.00 0.02 48 1 0.01 -0.09 0.40 0.01 -0.02 0.12 0.01 0.00 0.02 49 1 0.03 0.04 -0.06 0.00 0.01 -0.02 -0.01 0.02 -0.02 50 1 0.21 -0.25 -0.17 0.06 -0.07 -0.05 0.00 -0.01 -0.01 51 1 0.03 -0.05 0.04 0.01 -0.02 0.01 0.00 0.00 0.03 52 1 -0.19 0.23 -0.27 -0.05 0.07 -0.08 -0.00 0.01 -0.01 53 6 0.01 0.01 0.00 0.01 0.01 0.00 -0.00 -0.00 0.01 54 6 0.06 -0.03 0.02 -0.07 0.04 -0.04 -0.13 0.07 -0.07 55 6 -0.00 0.00 0.00 0.01 -0.03 0.00 0.01 -0.03 0.01 56 6 -0.04 -0.04 -0.03 0.05 0.05 0.04 0.09 0.08 0.06 57 6 0.00 -0.00 -0.00 -0.02 0.01 -0.01 -0.03 0.01 0.00 58 6 -0.02 0.07 0.00 0.02 -0.09 -0.00 0.06 -0.15 -0.02 59 1 -0.03 0.07 -0.02 0.05 -0.08 0.01 0.03 -0.17 0.18 60 1 -0.00 -0.01 0.00 -0.01 0.03 -0.01 0.04 0.06 -0.09 61 1 -0.05 -0.04 -0.02 0.05 0.05 0.04 0.07 0.08 0.10 62 1 0.00 -0.00 -0.03 0.02 -0.02 0.01 0.05 -0.01 0.00 63 1 0.03 -0.05 0.06 -0.07 0.06 -0.03 -0.13 0.11 -0.04 64 6 0.01 -0.00 -0.00 0.02 0.00 -0.01 -0.07 -0.00 0.03 65 6 -0.00 -0.01 0.00 0.00 0.01 -0.01 0.07 0.24 -0.10 66 6 -0.01 0.02 0.00 -0.01 0.01 0.00 0.06 -0.10 -0.00 67 6 0.01 -0.00 -0.01 -0.01 0.00 0.01 -0.20 -0.00 0.11 68 6 -0.00 -0.01 0.01 -0.01 -0.01 0.01 0.03 0.11 -0.05 69 6 -0.01 0.01 -0.00 0.01 -0.01 -0.00 0.13 -0.23 -0.00 70 1 0.00 0.02 0.01 0.01 -0.02 -0.00 0.08 -0.27 0.04 71 1 -0.00 -0.02 -0.00 -0.01 -0.01 0.01 -0.02 0.12 -0.03 72 1 0.01 -0.00 -0.00 -0.01 0.00 0.01 -0.21 -0.01 0.11 73 1 -0.01 0.01 0.00 -0.01 0.01 -0.00 0.02 -0.12 0.03 74 1 0.00 -0.01 0.00 0.01 0.02 0.01 -0.01 0.29 -0.07 112 113 114 A A A Frequencies -- 1020.0208 1020.1999 1023.7812 Red. masses -- 6.1689 5.4563 7.7135 Frc consts -- 3.7816 3.3459 4.7634 IR Inten -- 0.7410 0.9312 0.8790 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.01 -0.05 -0.01 0.02 0.24 0.00 -0.09 2 6 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.03 0.04 0.05 3 6 -0.00 -0.00 -0.01 0.01 -0.01 -0.00 -0.03 0.08 0.06 4 6 -0.01 -0.00 0.02 0.05 -0.00 0.01 -0.21 0.04 -0.11 5 6 -0.00 0.01 -0.01 0.01 0.01 -0.00 -0.04 -0.09 0.06 6 6 -0.00 0.00 0.00 -0.00 0.02 -0.01 0.02 -0.06 0.05 7 6 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.05 -0.06 0.02 8 6 0.00 0.03 0.01 0.01 0.15 0.07 0.00 0.08 0.05 9 6 0.00 -0.00 -0.00 0.01 -0.00 -0.02 -0.05 -0.02 -0.08 10 6 0.01 -0.02 0.01 0.08 -0.11 0.08 0.04 -0.06 0.04 11 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.09 0.03 12 6 -0.02 -0.01 -0.02 -0.10 -0.04 -0.13 -0.06 -0.02 -0.06 13 1 -0.01 -0.01 -0.02 -0.10 -0.06 -0.14 -0.02 -0.03 -0.09 14 1 -0.00 -0.00 0.01 0.01 -0.02 0.04 0.00 0.08 0.06 15 1 0.02 -0.02 0.01 0.12 -0.10 0.06 0.05 -0.06 0.02 16 1 -0.01 -0.01 0.01 -0.08 -0.03 0.06 -0.09 -0.04 -0.03 17 1 0.03 0.03 0.00 0.18 0.16 -0.00 0.12 0.09 -0.03 18 6 0.00 0.00 -0.00 0.01 0.01 -0.01 -0.08 -0.05 0.05 19 6 -0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.01 -0.03 20 6 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.06 0.05 0.06 21 6 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 22 6 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 0.02 -0.11 23 6 0.01 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.01 24 1 0.00 0.01 0.00 -0.01 0.01 0.00 -0.03 0.02 0.02 25 1 -0.01 0.00 0.01 0.00 -0.01 0.01 0.01 0.01 -0.12 26 1 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.02 27 1 -0.02 0.02 -0.00 -0.01 -0.00 -0.01 0.07 0.03 0.08 28 1 0.03 -0.03 -0.01 0.01 -0.01 -0.00 -0.05 0.04 -0.02 29 6 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.01 30 8 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 31 6 -0.01 0.00 -0.01 0.04 -0.00 0.01 -0.20 0.01 -0.07 32 6 0.29 -0.00 -0.27 0.03 0.00 -0.03 -0.03 0.00 0.02 33 6 -0.00 -0.00 0.06 -0.01 0.00 -0.03 0.04 -0.02 0.20 34 6 -0.34 0.02 -0.11 -0.03 0.00 -0.01 0.03 -0.00 0.01 35 6 0.05 0.00 -0.05 -0.03 0.00 0.02 0.15 -0.00 -0.13 36 6 0.05 -0.03 0.38 0.01 -0.00 0.04 -0.01 0.00 -0.03 37 1 -0.03 -0.01 0.41 -0.00 -0.00 0.04 0.00 -0.01 -0.04 38 1 0.01 -0.01 -0.07 -0.03 0.00 0.02 0.15 0.01 -0.14 39 1 -0.35 0.03 -0.10 -0.04 0.00 -0.01 0.05 -0.01 -0.00 40 1 -0.07 -0.02 0.06 -0.02 0.00 -0.03 0.06 -0.01 0.21 41 1 0.28 0.03 -0.31 0.03 0.00 -0.04 -0.02 -0.02 0.05 42 6 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.06 0.05 0.05 43 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 44 6 0.00 0.00 0.00 0.00 -0.00 0.02 -0.00 -0.00 -0.10 45 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 46 6 0.00 0.00 -0.00 -0.01 0.01 -0.01 0.05 -0.06 0.05 47 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.03 48 1 0.03 0.02 -0.00 0.02 0.01 0.00 -0.05 -0.03 -0.02 49 1 -0.02 -0.01 -0.01 -0.01 0.01 -0.01 0.06 -0.04 0.07 50 1 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 51 1 -0.01 -0.00 0.01 0.00 0.00 0.02 0.01 -0.00 -0.10 52 1 -0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.02 -0.02 0.02 53 6 -0.00 -0.00 0.00 -0.01 -0.01 0.01 0.05 0.05 0.02 54 6 -0.02 0.01 -0.01 -0.17 0.08 -0.08 -0.08 0.04 -0.03 55 6 0.00 -0.00 0.00 0.01 -0.03 0.01 0.02 -0.09 -0.00 56 6 0.01 0.01 0.01 0.12 0.11 0.07 0.05 0.06 0.04 57 6 -0.00 0.00 0.00 -0.04 0.01 0.01 -0.07 0.03 -0.03 58 6 0.01 -0.02 -0.00 0.07 -0.19 -0.03 0.03 -0.10 -0.00 59 1 0.01 -0.02 0.02 0.02 -0.22 0.24 0.04 -0.10 0.05 60 1 0.00 0.01 -0.01 0.06 0.07 -0.13 -0.04 0.06 -0.06 61 1 0.01 0.01 0.01 0.09 0.10 0.14 0.04 0.05 0.06 62 1 0.00 -0.00 0.00 0.07 -0.01 0.00 0.03 -0.08 0.01 63 1 -0.02 0.01 -0.01 -0.16 0.14 -0.07 -0.06 0.07 -0.05 64 6 -0.01 -0.00 -0.00 -0.02 -0.01 0.02 0.20 0.01 -0.11 65 6 0.02 0.08 -0.03 -0.07 -0.23 0.10 0.02 0.04 -0.03 66 6 0.01 -0.02 0.00 0.00 0.02 -0.01 -0.12 0.18 0.02 67 6 -0.07 -0.00 0.04 0.20 0.00 -0.11 -0.05 0.00 0.02 68 6 0.00 0.02 -0.01 0.00 -0.01 -0.00 -0.07 -0.19 0.09 69 6 0.05 -0.08 0.00 -0.13 0.23 0.01 0.03 -0.05 -0.01 70 1 0.03 -0.09 0.01 -0.11 0.26 -0.06 0.03 -0.07 0.00 71 1 -0.01 0.03 -0.00 0.07 -0.03 -0.00 -0.09 -0.19 0.11 72 1 -0.07 -0.00 0.04 0.20 -0.01 -0.12 -0.06 0.01 0.03 73 1 -0.00 -0.03 0.01 0.04 0.04 -0.02 -0.12 0.19 0.03 74 1 -0.01 0.10 -0.03 -0.00 -0.28 0.06 0.00 0.06 -0.03 115 116 117 A A A Frequencies -- 1040.2716 1054.2782 1057.5587 Red. masses -- 6.0452 2.9296 3.0438 Frc consts -- 3.8544 1.9186 2.0058 IR Inten -- 12.8387 0.3987 8.9958 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.01 -0.11 0.00 0.10 0.01 -0.04 0.02 0.00 2 6 0.01 0.11 0.09 0.02 -0.05 -0.02 0.03 -0.03 -0.02 3 6 0.01 -0.10 -0.09 0.03 0.04 0.02 0.03 0.02 0.01 4 6 -0.13 0.01 0.12 0.00 -0.07 -0.00 -0.04 -0.00 0.00 5 6 0.02 0.10 -0.08 -0.03 0.04 -0.02 0.02 -0.02 0.01 6 6 0.00 -0.10 0.08 -0.03 -0.04 0.01 0.03 0.01 -0.01 7 6 0.07 -0.09 0.04 0.03 -0.04 0.01 -0.01 0.01 0.01 8 6 0.01 -0.01 0.02 0.03 0.00 0.04 -0.00 -0.01 -0.01 9 6 -0.08 -0.05 -0.11 -0.07 -0.07 -0.10 0.01 0.02 0.02 10 6 -0.03 0.04 -0.03 -0.05 0.07 -0.05 0.01 -0.01 0.01 11 6 0.03 0.14 0.06 0.04 0.12 0.07 -0.01 -0.03 -0.02 12 6 0.01 -0.02 0.02 0.00 -0.05 0.00 -0.00 0.01 -0.01 13 1 0.08 -0.10 -0.01 0.08 -0.25 0.01 -0.04 0.07 0.01 14 1 0.07 0.12 0.12 0.18 0.06 0.23 -0.03 -0.02 -0.05 15 1 -0.04 0.03 -0.05 -0.06 0.06 -0.07 0.02 0.00 0.03 16 1 -0.07 -0.16 -0.09 -0.02 -0.31 -0.08 0.00 0.08 0.01 17 1 0.09 -0.03 0.04 0.17 -0.06 0.17 -0.04 0.00 -0.02 18 6 0.08 0.06 -0.06 0.03 0.01 -0.02 -0.01 0.00 0.01 19 6 0.01 0.02 0.00 0.02 0.02 0.02 -0.01 -0.01 -0.01 20 6 -0.08 -0.06 -0.10 -0.04 -0.03 -0.08 0.01 0.01 0.03 21 6 -0.04 -0.04 0.02 -0.04 -0.05 0.02 0.02 0.02 -0.01 22 6 0.01 -0.01 0.15 0.02 0.00 0.10 -0.01 -0.00 -0.04 23 6 0.02 0.03 -0.01 0.01 0.02 -0.03 -0.00 -0.01 0.01 24 1 0.10 0.04 -0.09 0.09 0.07 -0.15 -0.05 -0.02 0.07 25 1 0.05 0.04 0.17 0.12 0.10 0.12 -0.05 -0.04 -0.05 26 1 -0.06 -0.06 -0.01 -0.06 -0.05 0.01 0.03 0.02 0.00 27 1 -0.04 -0.00 -0.19 0.02 0.05 -0.22 -0.01 -0.03 0.10 28 1 0.08 0.05 -0.00 0.13 0.09 0.02 -0.06 -0.03 -0.01 29 6 0.13 -0.01 0.01 -0.00 -0.00 -0.00 0.09 -0.01 0.00 30 8 -0.01 0.00 -0.01 0.00 0.00 -0.00 -0.02 0.00 -0.00 31 6 -0.11 0.00 -0.01 0.01 0.02 0.00 -0.07 0.01 -0.02 32 6 0.01 0.00 -0.02 0.00 -0.01 0.00 -0.02 0.00 -0.05 33 6 -0.00 -0.01 0.09 0.00 0.00 -0.02 -0.01 -0.01 0.16 34 6 0.02 -0.00 0.03 -0.01 0.00 -0.00 0.09 -0.01 0.04 35 6 0.10 -0.00 -0.09 -0.01 0.00 0.01 0.09 0.00 -0.14 36 6 -0.02 0.00 -0.03 0.00 -0.01 -0.00 -0.05 0.00 0.01 37 1 -0.10 -0.00 -0.03 0.02 0.04 -0.00 -0.24 0.01 0.05 38 1 0.12 0.00 -0.09 0.00 -0.01 0.03 -0.06 0.02 -0.32 39 1 -0.00 -0.01 0.13 -0.01 0.00 -0.00 0.10 -0.01 0.06 40 1 -0.11 0.00 0.12 0.02 -0.01 -0.02 -0.26 0.00 0.21 41 1 0.02 -0.01 -0.01 0.02 0.06 0.02 -0.13 0.02 -0.16 42 6 0.08 -0.07 -0.07 -0.02 0.01 0.02 -0.02 -0.00 0.01 43 6 0.02 -0.03 -0.01 -0.01 0.02 0.03 -0.00 0.01 0.02 44 6 0.01 -0.01 0.16 -0.02 0.02 -0.09 -0.02 0.01 -0.07 45 6 -0.04 0.05 0.02 0.04 -0.04 -0.03 0.03 -0.04 -0.02 46 6 -0.07 0.08 -0.09 0.04 -0.04 0.07 0.03 -0.03 0.05 47 6 0.01 -0.03 -0.00 -0.02 0.03 -0.01 -0.01 0.02 -0.01 48 1 0.09 -0.05 -0.01 -0.12 0.10 -0.01 -0.10 0.08 -0.01 49 1 -0.05 0.03 -0.20 -0.01 0.03 0.21 -0.02 0.03 0.18 50 1 -0.06 0.07 0.00 0.05 -0.06 -0.02 0.04 -0.04 -0.01 51 1 0.06 -0.07 0.17 -0.11 0.12 -0.10 -0.09 0.10 -0.07 52 1 0.10 -0.04 -0.10 -0.08 0.06 0.15 -0.07 0.04 0.13 53 6 0.08 0.10 0.04 -0.03 -0.04 -0.01 -0.01 -0.02 0.00 54 6 0.03 0.00 0.04 -0.02 -0.03 -0.02 -0.01 -0.01 -0.01 55 6 0.05 -0.15 -0.00 -0.05 0.11 -0.01 -0.02 0.05 -0.00 56 6 -0.05 -0.03 -0.03 0.05 0.04 0.04 0.03 0.01 0.02 57 6 -0.11 0.06 -0.05 0.07 -0.06 0.03 0.03 -0.03 0.01 58 6 0.01 0.02 0.02 -0.03 0.00 -0.02 -0.01 0.01 -0.01 59 1 0.06 0.04 0.00 -0.14 -0.03 -0.06 -0.06 0.00 -0.02 60 1 -0.10 0.17 -0.01 0.04 -0.23 -0.03 0.00 -0.13 -0.02 61 1 -0.07 -0.01 -0.05 0.08 0.02 0.05 0.05 -0.01 0.03 62 1 0.07 -0.16 0.06 -0.17 0.09 -0.10 -0.06 0.05 -0.04 63 1 0.11 0.08 -0.04 -0.08 -0.17 -0.02 -0.05 -0.09 -0.01 64 6 -0.02 0.01 0.04 0.00 0.01 -0.01 -0.07 -0.00 0.03 65 6 -0.03 -0.03 0.01 -0.00 -0.02 0.01 -0.05 0.02 0.02 66 6 0.02 -0.04 0.00 0.01 0.00 -0.00 0.06 -0.14 0.01 67 6 0.04 0.00 -0.02 -0.01 0.01 -0.00 0.09 0.00 -0.05 68 6 0.01 0.04 -0.01 -0.01 -0.02 0.01 0.01 0.14 -0.05 69 6 -0.03 0.02 -0.01 0.01 -0.01 -0.00 -0.03 -0.02 0.02 70 1 0.00 0.04 0.08 0.03 0.01 -0.04 -0.14 -0.09 0.12 71 1 -0.02 0.04 -0.03 -0.02 -0.02 0.02 -0.18 0.25 0.01 72 1 0.05 0.01 -0.02 -0.02 0.08 -0.01 0.10 0.01 -0.06 73 1 0.00 -0.05 -0.02 0.05 0.03 -0.03 -0.09 -0.26 0.11 74 1 0.02 -0.01 0.10 -0.02 -0.02 0.00 -0.17 0.09 0.09 118 119 120 A A A Frequencies -- 1059.8387 1060.7147 1072.9045 Red. masses -- 2.2162 2.2595 1.9864 Frc consts -- 1.4667 1.4978 1.3472 IR Inten -- 3.4885 2.1566 0.2965 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.03 -0.00 -0.00 -0.00 0.00 0.08 0.00 -0.01 2 6 0.01 -0.01 -0.01 -0.01 0.02 0.01 0.00 -0.02 -0.01 3 6 -0.00 -0.02 -0.01 0.01 0.03 0.02 -0.01 0.04 0.03 4 6 0.00 0.02 -0.00 0.00 -0.01 -0.01 -0.03 0.01 -0.04 5 6 0.00 -0.03 0.02 0.00 -0.01 0.01 -0.02 -0.05 0.03 6 6 -0.02 -0.03 0.01 -0.00 -0.01 0.00 0.00 0.02 -0.01 7 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.00 8 6 -0.03 0.00 -0.03 -0.02 0.00 -0.02 0.00 -0.00 0.00 9 6 0.05 0.06 0.07 0.02 0.03 0.03 -0.00 -0.01 -0.00 10 6 0.04 -0.07 0.04 0.02 -0.03 0.02 -0.00 0.01 -0.00 11 6 -0.04 -0.07 -0.06 -0.02 -0.04 -0.03 0.00 0.00 0.01 12 6 0.00 0.05 0.01 -0.00 0.02 0.00 -0.00 -0.01 -0.00 13 1 -0.03 0.22 -0.01 -0.02 0.12 -0.01 -0.00 -0.03 0.00 14 1 -0.19 -0.00 -0.22 -0.09 -0.01 -0.11 0.03 -0.01 0.03 15 1 0.04 -0.08 0.03 0.03 -0.03 0.02 -0.00 0.01 0.00 16 1 0.00 0.26 0.06 -0.00 0.14 0.03 0.01 -0.03 -0.01 17 1 -0.15 0.07 -0.19 -0.06 0.03 -0.09 0.02 -0.01 0.03 18 6 0.01 0.01 -0.00 0.00 0.00 0.00 -0.03 -0.02 0.03 19 6 0.04 0.03 0.02 0.02 0.01 0.01 0.02 0.02 0.01 20 6 -0.06 -0.04 -0.11 -0.02 -0.01 -0.04 -0.01 -0.00 -0.04 21 6 -0.06 -0.07 0.04 -0.03 -0.03 0.02 -0.03 -0.03 0.03 22 6 0.04 0.02 0.12 0.01 0.01 0.04 0.02 0.02 0.02 23 6 0.01 0.01 -0.06 0.00 0.00 -0.02 -0.00 -0.00 -0.04 24 1 0.09 0.12 -0.24 0.03 0.05 -0.09 0.04 0.07 -0.14 25 1 0.24 0.20 0.15 0.10 0.08 0.06 0.16 0.14 0.04 26 1 -0.07 -0.07 0.05 -0.03 -0.03 0.03 -0.02 -0.03 0.05 27 1 0.04 0.08 -0.33 0.02 0.03 -0.13 0.05 0.07 -0.17 28 1 0.20 0.20 0.05 0.08 0.08 0.02 0.13 0.14 0.03 29 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 30 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 31 6 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.02 0.00 -0.02 32 6 -0.00 0.00 -0.00 -0.01 0.00 -0.02 -0.00 -0.00 0.03 33 6 -0.00 -0.00 0.01 -0.01 -0.00 0.06 0.03 0.00 -0.04 34 6 0.01 -0.00 0.00 0.04 -0.00 0.01 -0.05 0.00 -0.03 35 6 0.01 -0.00 -0.01 0.03 0.00 -0.05 -0.02 -0.00 0.05 36 6 -0.00 0.00 0.00 -0.02 -0.00 0.01 0.03 -0.00 -0.01 37 1 -0.03 -0.01 0.00 -0.10 0.01 0.02 0.19 -0.01 -0.04 38 1 -0.01 0.01 -0.03 -0.04 0.01 -0.13 0.08 -0.01 0.16 39 1 0.01 -0.00 0.00 0.04 -0.00 0.01 -0.04 0.01 -0.07 40 1 -0.03 0.00 0.02 -0.11 -0.00 0.08 0.21 -0.01 -0.07 41 1 -0.02 -0.01 -0.02 -0.06 0.02 -0.07 0.07 -0.01 0.12 42 6 -0.00 0.01 0.00 -0.00 -0.01 0.00 -0.03 0.02 0.03 43 6 -0.00 0.00 0.03 0.00 -0.00 -0.05 -0.00 0.01 -0.03 44 6 -0.02 0.02 -0.06 0.03 -0.03 0.09 0.02 -0.02 0.02 45 6 0.03 -0.04 -0.03 -0.05 0.06 0.05 -0.03 0.03 0.03 46 6 0.03 -0.03 0.06 -0.04 0.05 -0.09 -0.01 0.01 -0.04 47 6 -0.02 0.02 -0.01 0.04 -0.03 0.02 0.02 -0.02 0.01 48 1 -0.10 0.13 -0.01 0.16 -0.21 0.02 0.11 -0.14 0.01 49 1 -0.02 0.03 0.19 0.03 -0.04 -0.29 0.04 -0.05 -0.16 50 1 0.03 -0.04 -0.03 -0.05 0.06 0.06 -0.02 0.03 0.05 51 1 -0.12 0.13 -0.07 0.20 -0.22 0.10 0.13 -0.15 0.02 52 1 -0.04 0.06 0.14 0.06 -0.09 -0.22 0.03 -0.05 -0.14 53 6 0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.00 54 6 -0.00 0.02 0.00 -0.01 -0.05 -0.01 -0.00 0.01 -0.00 55 6 0.02 -0.04 0.01 -0.06 0.10 -0.02 0.01 -0.00 0.00 56 6 -0.02 -0.03 -0.02 0.06 0.07 0.05 -0.01 -0.01 -0.01 57 6 -0.03 0.03 -0.02 0.08 -0.08 0.04 -0.01 0.01 -0.00 58 6 0.02 0.00 0.01 -0.04 -0.00 -0.03 0.01 0.00 0.00 59 1 0.10 0.02 0.06 -0.22 -0.04 -0.12 0.05 0.01 0.02 60 1 -0.02 0.11 0.01 0.03 -0.31 -0.04 -0.00 0.04 0.01 61 1 -0.02 -0.04 -0.02 0.07 0.08 0.05 0.00 -0.02 -0.00 62 1 0.11 -0.02 0.06 -0.27 0.07 -0.16 0.05 0.01 0.03 63 1 0.02 0.08 0.02 -0.07 -0.23 -0.04 -0.00 0.04 0.01 64 6 0.01 0.00 -0.01 0.01 0.00 -0.01 0.04 -0.00 -0.03 65 6 0.01 -0.01 -0.00 0.01 -0.01 -0.00 -0.04 0.04 0.01 66 6 -0.00 0.02 -0.00 -0.01 0.04 -0.00 0.01 -0.09 0.02 67 6 -0.02 0.00 0.01 -0.03 0.00 0.02 0.10 0.00 -0.05 68 6 -0.00 -0.03 0.01 -0.00 -0.04 0.01 -0.02 0.09 -0.01 69 6 0.01 0.00 -0.00 0.01 0.01 -0.01 -0.03 -0.04 0.03 70 1 0.03 0.02 -0.03 0.05 0.03 -0.05 -0.19 -0.16 0.17 71 1 0.03 -0.04 0.00 0.06 -0.07 -0.01 -0.28 0.24 0.08 72 1 -0.02 0.02 0.01 -0.03 0.00 0.02 0.10 -0.01 -0.06 73 1 0.03 0.05 -0.03 0.04 0.08 -0.04 -0.21 -0.25 0.18 74 1 0.03 -0.02 -0.02 0.06 -0.03 -0.03 -0.24 0.15 0.10 121 122 123 A A A Frequencies -- 1074.2054 1085.3914 1098.2828 Red. masses -- 2.0462 2.8103 2.5491 Frc consts -- 1.3912 1.9507 1.8116 IR Inten -- 1.9877 0.4576 3.7579 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.05 -0.01 0.15 0.01 -0.10 -0.01 0.04 2 6 -0.01 -0.06 -0.04 0.02 -0.10 -0.06 0.04 -0.04 -0.03 3 6 -0.00 0.04 0.03 0.03 0.09 0.05 0.04 0.04 0.02 4 6 0.08 -0.01 -0.02 -0.03 -0.12 -0.00 -0.10 0.02 -0.02 5 6 -0.01 -0.04 0.03 -0.01 0.10 -0.04 0.04 -0.06 0.03 6 6 -0.01 0.05 -0.04 -0.02 -0.10 0.05 0.05 0.05 -0.04 7 6 -0.03 0.04 -0.02 0.05 -0.08 0.02 -0.02 0.05 0.02 8 6 0.02 0.00 0.02 -0.02 0.02 -0.02 0.02 -0.05 0.00 9 6 -0.01 -0.04 -0.02 0.01 0.03 0.01 -0.02 -0.01 -0.02 10 6 -0.03 0.05 -0.02 0.02 -0.05 0.01 0.01 0.04 0.02 11 6 0.02 0.01 0.03 -0.02 0.04 -0.02 0.01 -0.04 0.00 12 6 -0.00 -0.03 -0.01 0.02 0.02 0.04 -0.03 0.01 -0.04 13 1 0.01 -0.18 0.01 0.04 0.11 0.01 -0.08 0.09 -0.03 14 1 0.15 -0.05 0.16 -0.17 0.11 -0.19 0.11 -0.10 0.12 15 1 -0.02 0.06 -0.02 -0.04 -0.13 -0.06 0.09 0.17 0.14 16 1 0.03 -0.20 -0.01 -0.01 0.13 0.01 -0.03 0.04 -0.03 17 1 0.11 -0.05 0.16 -0.17 0.10 -0.22 0.10 -0.12 0.17 18 6 -0.02 -0.02 0.02 0.05 0.03 -0.05 -0.02 0.01 0.04 19 6 0.01 0.01 0.01 -0.03 -0.02 0.00 0.02 0.02 -0.03 20 6 -0.00 -0.00 -0.02 0.00 -0.00 0.03 -0.02 -0.01 -0.02 21 6 -0.02 -0.02 0.02 0.02 0.02 -0.03 0.01 0.00 0.04 22 6 0.01 0.01 0.01 -0.02 -0.02 0.01 0.01 0.02 -0.03 23 6 -0.00 -0.00 -0.02 0.02 0.02 0.03 -0.03 -0.03 -0.01 24 1 0.02 0.04 -0.08 0.02 -0.04 0.09 -0.09 -0.05 0.06 25 1 0.10 0.09 0.02 -0.17 -0.16 -0.01 0.12 0.11 -0.02 26 1 -0.01 -0.02 0.04 -0.01 0.01 -0.11 0.07 0.04 0.19 27 1 0.03 0.04 -0.09 -0.04 -0.04 0.11 -0.04 -0.04 0.02 28 1 0.09 0.09 0.02 -0.14 -0.17 -0.03 0.12 0.16 -0.01 29 6 -0.04 0.00 -0.00 0.03 -0.00 0.00 0.15 -0.01 0.01 30 8 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.03 0.00 -0.01 31 6 0.06 -0.00 0.01 -0.02 0.03 0.00 -0.11 0.01 -0.03 32 6 -0.03 0.00 -0.04 0.00 -0.01 0.00 0.01 -0.00 0.03 33 6 -0.03 -0.00 0.07 0.01 0.00 -0.01 0.04 -0.00 0.00 34 6 0.08 -0.01 0.02 -0.01 0.00 -0.00 -0.05 0.00 -0.01 35 6 -0.00 0.00 -0.06 0.01 0.00 0.01 0.04 -0.00 0.02 36 6 -0.03 -0.00 0.04 0.00 -0.01 -0.01 0.02 0.00 -0.03 37 1 -0.22 0.01 0.08 0.03 0.05 -0.01 0.18 -0.01 -0.07 38 1 -0.19 0.03 -0.28 0.04 -0.01 0.04 0.18 -0.02 0.17 39 1 0.11 -0.00 -0.03 -0.02 0.00 0.02 -0.06 0.00 0.01 40 1 -0.25 0.01 0.12 0.04 -0.01 -0.01 0.22 -0.01 -0.03 41 1 -0.18 0.03 -0.21 0.04 0.07 0.04 0.14 -0.02 0.18 42 6 -0.03 0.02 0.02 -0.05 0.02 0.05 -0.02 -0.01 0.03 43 6 -0.00 0.01 -0.03 -0.01 0.03 -0.03 -0.02 0.03 -0.01 44 6 0.02 -0.02 0.01 0.02 -0.02 -0.01 0.01 -0.01 -0.02 45 6 -0.02 0.02 0.02 -0.02 0.02 0.03 0.00 -0.01 0.02 46 6 -0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.01 -0.01 47 6 0.02 -0.01 0.01 0.02 -0.02 -0.00 0.02 -0.01 -0.02 48 1 0.09 -0.12 0.01 0.11 -0.18 0.00 0.07 -0.12 -0.02 49 1 0.03 -0.04 -0.12 0.03 -0.03 -0.10 -0.03 0.03 0.02 50 1 -0.01 0.02 0.04 0.01 -0.01 0.11 0.05 -0.05 0.14 51 1 0.11 -0.12 0.01 0.15 -0.16 -0.01 0.07 -0.08 -0.02 52 1 0.01 -0.04 -0.11 -0.03 -0.03 -0.08 -0.07 0.04 0.05 53 6 -0.04 -0.05 -0.02 -0.04 -0.08 -0.02 0.00 -0.04 0.01 54 6 -0.01 0.04 -0.00 -0.04 0.03 -0.03 -0.03 0.00 -0.02 55 6 0.04 -0.02 0.02 0.02 0.03 0.02 0.00 0.03 0.01 56 6 -0.04 -0.05 -0.03 -0.01 -0.05 -0.01 0.01 -0.03 0.00 57 6 -0.03 0.05 -0.01 -0.02 0.03 -0.01 -0.02 0.01 -0.01 58 6 0.03 0.00 0.02 0.03 0.03 0.02 0.01 0.04 0.01 59 1 0.20 0.04 0.12 0.23 0.07 0.17 0.12 0.07 0.07 60 1 0.02 0.23 0.05 -0.00 0.10 0.01 -0.04 -0.04 -0.02 61 1 -0.03 -0.08 -0.03 0.08 -0.17 0.02 0.11 -0.16 0.04 62 1 0.24 0.02 0.14 0.23 0.08 0.14 0.10 0.06 0.07 63 1 0.03 0.20 0.06 -0.05 0.08 0.03 -0.07 -0.06 -0.02 64 6 -0.01 -0.00 -0.00 -0.01 0.04 -0.02 -0.10 -0.01 0.05 65 6 0.01 -0.00 -0.00 -0.03 -0.04 0.03 0.02 -0.02 -0.00 66 6 -0.00 0.02 -0.01 0.03 -0.03 -0.01 0.03 0.01 -0.02 67 6 -0.02 -0.00 0.01 -0.01 0.04 -0.01 -0.05 -0.01 0.03 68 6 0.01 -0.02 0.00 -0.02 -0.03 0.02 0.03 -0.01 -0.02 69 6 0.01 0.01 -0.00 0.04 -0.02 -0.01 0.01 0.03 -0.01 70 1 0.03 0.02 -0.05 0.10 0.02 -0.09 0.12 0.12 -0.12 71 1 0.06 -0.05 -0.01 -0.09 0.01 0.05 0.22 -0.11 -0.09 72 1 -0.02 -0.00 0.01 -0.03 0.23 -0.05 -0.05 -0.02 0.04 73 1 0.04 0.05 -0.03 0.11 0.02 -0.07 0.16 0.11 -0.12 74 1 0.04 -0.03 -0.04 -0.11 -0.00 0.05 0.16 -0.11 -0.08 124 125 126 A A A Frequencies -- 1110.5602 1111.4810 1114.7217 Red. masses -- 1.6048 1.6214 1.7069 Frc consts -- 1.1662 1.1802 1.2497 IR Inten -- 0.3183 2.0868 4.8945 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 0.02 -0.00 2 6 0.01 -0.00 -0.01 -0.01 0.01 0.02 -0.00 -0.01 0.00 3 6 -0.00 -0.00 0.02 -0.00 -0.00 -0.03 0.01 0.01 0.00 4 6 -0.00 -0.00 -0.00 0.01 0.01 0.01 0.02 -0.02 0.01 5 6 0.01 -0.01 -0.01 0.01 -0.01 -0.01 -0.02 0.03 -0.03 6 6 -0.00 0.01 0.01 -0.00 0.01 0.01 -0.03 -0.04 0.01 7 6 -0.02 -0.01 -0.02 -0.02 -0.01 -0.03 0.04 -0.00 0.02 8 6 -0.01 0.05 -0.01 -0.02 0.06 -0.01 0.01 -0.06 0.01 9 6 0.03 -0.00 0.03 0.03 -0.00 0.04 -0.03 0.01 -0.04 10 6 -0.02 -0.03 -0.03 -0.02 -0.03 -0.03 0.02 0.02 0.03 11 6 0.00 0.04 0.01 -0.00 0.04 0.01 -0.00 -0.03 -0.01 12 6 0.03 -0.02 0.04 0.04 -0.03 0.04 -0.04 0.03 -0.03 13 1 0.08 -0.22 0.06 0.09 -0.25 0.06 -0.07 0.27 -0.07 14 1 -0.07 0.07 -0.07 -0.08 0.08 -0.08 0.05 -0.06 0.04 15 1 -0.12 -0.18 -0.17 -0.13 -0.20 -0.19 0.12 0.18 0.18 16 1 0.06 -0.14 0.05 0.06 -0.15 0.06 -0.07 0.17 -0.05 17 1 -0.12 0.11 -0.14 -0.12 0.13 -0.15 0.13 -0.11 0.11 18 6 0.02 0.01 0.03 0.01 0.01 0.02 0.04 0.01 0.02 19 6 0.03 0.03 -0.05 0.02 0.02 -0.03 0.03 0.04 -0.06 20 6 -0.04 -0.03 -0.02 -0.02 -0.02 -0.01 -0.04 -0.04 -0.02 21 6 0.02 0.01 0.05 0.01 0.01 0.03 0.02 0.02 0.05 22 6 0.01 0.01 -0.04 0.00 0.01 -0.03 0.01 0.01 -0.04 23 6 -0.05 -0.05 0.00 -0.03 -0.03 0.00 -0.05 -0.04 0.01 24 1 -0.15 -0.16 0.20 -0.09 -0.10 0.12 -0.15 -0.20 0.24 25 1 0.11 0.11 -0.03 0.07 0.07 -0.02 0.10 0.09 -0.03 26 1 0.12 0.07 0.31 0.08 0.05 0.19 0.13 0.08 0.33 27 1 -0.10 -0.11 0.10 -0.06 -0.07 0.07 -0.12 -0.12 0.13 28 1 0.18 0.18 -0.03 0.11 0.11 -0.02 0.20 0.17 -0.04 29 6 0.01 -0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.00 30 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 31 6 -0.01 -0.00 -0.00 0.01 -0.00 0.01 0.03 0.00 0.02 32 6 -0.00 0.00 0.00 0.01 0.00 -0.00 0.01 -0.00 -0.01 33 6 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 34 6 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 0.01 35 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 36 6 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 37 1 0.01 -0.00 -0.00 -0.05 0.00 0.00 -0.08 0.01 0.01 38 1 0.01 0.00 0.01 0.01 -0.00 0.00 -0.01 0.00 -0.02 39 1 -0.00 0.00 -0.00 -0.01 -0.00 0.04 -0.01 -0.00 0.06 40 1 0.01 -0.00 -0.00 -0.03 0.00 -0.00 -0.07 0.00 -0.00 41 1 0.00 -0.00 0.01 0.02 -0.00 0.01 0.01 0.01 -0.01 42 6 -0.02 0.02 -0.03 0.03 -0.02 0.03 -0.00 -0.00 -0.00 43 6 0.05 -0.05 -0.01 -0.06 0.06 0.01 -0.00 0.00 0.00 44 6 -0.01 0.01 0.05 0.01 -0.01 -0.06 -0.00 0.00 -0.00 45 6 -0.02 0.02 -0.05 0.03 -0.03 0.06 0.00 -0.00 0.00 46 6 0.03 -0.04 0.01 -0.04 0.05 -0.02 -0.00 0.00 0.00 47 6 -0.02 0.03 0.06 0.03 -0.04 -0.07 0.00 0.00 -0.00 48 1 -0.17 0.19 0.06 0.21 -0.23 -0.07 -0.00 -0.00 -0.00 49 1 0.09 -0.11 -0.12 -0.12 0.13 0.16 -0.00 0.00 0.00 50 1 -0.11 0.12 -0.30 0.14 -0.15 0.37 0.00 -0.00 0.00 51 1 -0.10 0.11 0.05 0.12 -0.13 -0.06 -0.00 0.00 -0.00 52 1 0.13 -0.15 -0.22 -0.16 0.20 0.28 -0.00 0.00 0.00 53 6 0.01 -0.01 0.01 -0.00 0.01 -0.01 -0.03 0.01 -0.01 54 6 -0.03 -0.01 -0.02 0.01 0.00 0.01 0.04 0.02 0.03 55 6 -0.00 0.02 0.00 -0.00 -0.01 -0.00 0.01 -0.03 -0.00 56 6 0.02 -0.02 0.01 -0.01 0.01 -0.00 -0.03 0.03 -0.01 57 6 -0.02 0.00 -0.01 0.01 -0.00 0.01 0.03 -0.00 0.02 58 6 0.01 0.03 0.01 -0.00 -0.02 -0.00 -0.01 -0.05 -0.02 59 1 0.08 0.04 0.06 -0.05 -0.02 -0.02 -0.14 -0.08 -0.09 60 1 -0.04 -0.07 -0.04 0.02 0.01 0.01 0.07 0.12 0.06 61 1 0.10 -0.12 0.04 -0.05 0.06 -0.02 -0.17 0.20 -0.07 62 1 0.04 0.03 0.03 -0.04 -0.02 -0.03 -0.06 -0.05 -0.04 63 1 -0.06 -0.10 -0.03 0.03 0.04 0.01 0.09 0.19 0.07 64 6 -0.01 -0.00 0.00 0.01 -0.01 0.00 0.02 0.02 -0.02 65 6 0.00 -0.00 0.00 0.01 0.01 -0.01 -0.03 -0.01 0.02 66 6 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 67 6 -0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 -0.01 68 6 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.02 -0.02 0.02 69 6 0.00 0.00 -0.00 -0.01 0.00 0.00 0.03 -0.02 -0.01 70 1 0.01 0.01 -0.01 -0.04 -0.02 0.03 0.08 0.01 -0.05 71 1 0.01 -0.00 -0.00 0.02 -0.00 -0.01 -0.12 0.03 0.06 72 1 -0.00 0.00 0.00 0.01 -0.07 0.01 -0.02 0.19 -0.05 73 1 0.01 0.01 -0.01 -0.03 -0.01 0.02 0.03 -0.00 -0.02 74 1 0.00 -0.00 -0.00 0.03 -0.00 -0.02 -0.14 0.05 0.07 127 128 129 A A A Frequencies -- 1120.6470 1124.0073 1130.0861 Red. masses -- 1.6399 1.8331 1.7829 Frc consts -- 1.2134 1.3645 1.3415 IR Inten -- 5.3852 3.2919 0.7515 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.03 -0.01 0.02 0.01 -0.10 0.01 2 6 -0.01 0.00 -0.00 0.02 -0.04 -0.02 -0.02 0.05 0.01 3 6 -0.01 0.00 0.01 0.04 0.03 0.03 -0.02 -0.03 -0.02 4 6 0.03 0.00 -0.05 -0.03 0.00 -0.02 0.01 0.03 0.00 5 6 -0.00 -0.01 0.01 0.02 -0.03 0.02 0.01 -0.02 0.01 6 6 -0.00 0.00 -0.00 0.03 0.04 -0.01 0.01 0.04 -0.01 7 6 -0.00 0.01 -0.00 -0.03 0.01 -0.02 -0.02 0.03 -0.02 8 6 0.00 -0.00 0.00 -0.01 0.04 -0.01 0.00 0.01 -0.00 9 6 0.00 -0.00 0.00 0.03 -0.00 0.03 0.01 -0.01 0.01 10 6 -0.00 0.00 0.00 -0.02 -0.02 -0.02 -0.01 0.00 -0.01 11 6 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 12 6 -0.00 0.00 -0.00 0.02 -0.02 0.02 0.00 -0.01 -0.00 13 1 -0.00 -0.00 -0.00 0.05 -0.21 0.05 0.01 -0.08 0.01 14 1 0.02 -0.01 0.02 -0.03 0.04 -0.03 0.03 -0.02 0.02 15 1 0.01 0.01 0.01 -0.09 -0.13 -0.13 -0.02 -0.02 -0.03 16 1 0.00 -0.01 -0.00 0.05 -0.11 0.05 0.03 -0.06 0.02 17 1 0.01 -0.01 0.02 -0.06 0.08 -0.08 -0.00 0.01 0.02 18 6 -0.01 -0.01 0.00 -0.03 -0.01 0.00 -0.02 -0.01 0.01 19 6 -0.00 -0.00 0.01 -0.01 -0.02 0.02 -0.00 -0.01 0.01 20 6 0.01 0.01 0.00 0.02 0.01 0.01 0.01 0.01 0.00 21 6 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.01 -0.00 -0.00 22 6 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 0.00 0.00 23 6 0.00 0.00 -0.00 0.02 0.01 -0.01 0.01 0.00 -0.00 24 1 0.02 0.02 -0.04 0.05 0.08 -0.10 0.02 0.04 -0.05 25 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 0.01 0.00 26 1 -0.01 -0.01 -0.03 -0.05 -0.03 -0.11 -0.02 -0.01 -0.04 27 1 0.02 0.02 -0.02 0.05 0.05 -0.06 0.03 0.03 -0.03 28 1 -0.01 -0.01 0.01 -0.06 -0.04 0.02 -0.01 -0.01 0.01 29 6 -0.02 0.00 0.00 0.06 -0.00 0.00 -0.01 0.01 -0.00 30 8 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 31 6 -0.00 -0.00 0.06 -0.06 0.00 -0.01 0.01 -0.01 0.00 32 6 0.12 -0.01 -0.00 0.01 -0.00 0.01 0.00 0.00 -0.00 33 6 -0.03 0.01 -0.08 0.01 -0.00 0.00 -0.00 0.00 -0.00 34 6 -0.02 -0.00 0.08 -0.02 0.00 0.01 0.00 -0.00 0.00 35 6 0.06 -0.00 -0.03 0.03 -0.00 -0.00 -0.00 0.00 -0.00 36 6 -0.09 0.01 -0.08 -0.01 0.00 -0.02 -0.00 0.00 0.00 37 1 -0.47 0.03 -0.01 0.02 -0.00 -0.03 -0.02 -0.01 0.00 38 1 0.21 -0.02 0.12 0.10 -0.01 0.07 -0.01 0.00 -0.01 39 1 -0.19 -0.03 0.57 -0.04 -0.00 0.07 -0.00 -0.00 0.01 40 1 -0.26 0.02 -0.04 0.06 -0.00 -0.01 -0.02 0.00 -0.00 41 1 0.35 -0.03 0.26 0.09 -0.01 0.10 -0.00 -0.01 -0.01 42 6 -0.00 0.01 0.00 -0.02 -0.00 -0.00 0.02 -0.00 -0.01 43 6 0.00 -0.00 -0.00 0.02 -0.01 -0.01 -0.01 0.01 0.01 44 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 45 6 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.01 -0.00 0.01 46 6 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.00 47 6 -0.00 0.00 0.01 -0.01 0.02 0.02 0.00 -0.01 -0.01 48 1 0.00 0.01 0.01 -0.08 0.05 0.02 0.04 -0.02 -0.01 49 1 0.01 -0.01 -0.02 0.04 -0.04 -0.05 -0.02 0.03 0.04 50 1 -0.01 0.01 -0.02 -0.04 0.04 -0.10 0.02 -0.02 0.05 51 1 0.01 -0.01 0.00 -0.02 0.03 0.01 0.00 -0.00 -0.00 52 1 0.01 -0.01 -0.03 0.04 -0.07 -0.10 -0.02 0.04 0.07 53 6 0.00 -0.01 -0.00 -0.06 0.00 -0.02 0.04 0.02 0.02 54 6 -0.01 -0.00 -0.01 0.07 0.03 0.04 -0.02 -0.02 -0.01 55 6 0.00 0.01 0.00 0.01 -0.05 -0.00 -0.01 0.01 -0.00 56 6 0.01 -0.01 0.00 -0.05 0.05 -0.02 0.02 -0.01 0.01 57 6 -0.01 0.00 -0.00 0.06 -0.01 0.04 -0.03 -0.00 -0.02 58 6 0.01 0.01 0.01 -0.03 -0.08 -0.04 0.01 0.03 0.01 59 1 0.06 0.02 0.03 -0.25 -0.14 -0.12 0.07 0.05 0.04 60 1 -0.01 -0.02 -0.01 0.12 0.19 0.09 -0.06 -0.11 -0.05 61 1 0.05 -0.06 0.02 -0.29 0.35 -0.11 0.11 -0.13 0.05 62 1 0.03 0.02 0.02 -0.10 -0.07 -0.07 0.00 0.01 0.00 63 1 -0.03 -0.04 -0.02 0.15 0.35 0.14 -0.06 -0.18 -0.06 64 6 0.01 -0.00 -0.01 -0.05 0.01 0.02 0.00 0.05 -0.01 65 6 0.01 0.01 -0.01 -0.02 -0.02 0.02 -0.09 -0.03 0.05 66 6 -0.01 0.01 0.00 0.03 -0.02 -0.01 0.04 -0.05 -0.01 67 6 0.00 -0.01 -0.00 -0.02 0.02 0.00 -0.01 0.08 -0.02 68 6 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.03 -0.05 0.03 69 6 -0.01 0.00 0.00 0.03 -0.00 -0.01 0.09 -0.03 -0.04 70 1 -0.04 -0.02 0.03 0.14 0.08 -0.11 0.33 0.13 -0.23 71 1 -0.00 0.01 0.00 0.02 -0.02 -0.00 -0.19 0.03 0.10 72 1 0.01 -0.05 0.01 -0.04 0.16 -0.03 -0.08 0.56 -0.12 73 1 -0.03 -0.01 0.02 0.12 0.04 -0.08 0.18 0.04 -0.11 74 1 0.01 0.00 -0.01 -0.05 -0.01 0.03 -0.36 0.12 0.19 130 131 132 A A A Frequencies -- 1192.9714 1193.1230 1193.2201 Red. masses -- 1.0999 1.0996 1.0989 Frc consts -- 0.9223 0.9222 0.9219 IR Inten -- 0.0236 0.0234 0.0256 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 0.01 -0.00 8 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 9 6 -0.00 0.02 -0.00 0.00 -0.02 0.00 -0.01 0.03 -0.00 10 6 -0.01 -0.02 -0.01 0.01 0.02 0.02 -0.02 -0.03 -0.03 11 6 0.01 -0.00 0.01 -0.01 0.01 -0.01 0.02 -0.01 0.02 12 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 13 1 -0.01 0.06 -0.00 0.01 -0.07 0.00 -0.03 0.12 -0.01 14 1 0.11 -0.05 0.12 -0.13 0.06 -0.14 0.24 -0.12 0.27 15 1 -0.10 -0.17 -0.15 0.12 0.18 0.17 -0.22 -0.35 -0.32 16 1 -0.04 0.18 -0.02 0.04 -0.19 0.02 -0.08 0.37 -0.04 17 1 0.04 -0.02 0.05 -0.04 0.02 -0.05 0.09 -0.04 0.10 18 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 6 -0.01 -0.01 0.01 0.01 0.02 -0.02 0.01 0.01 -0.02 21 6 -0.01 -0.01 -0.02 0.02 0.01 0.04 0.01 0.01 0.03 22 6 0.01 0.01 0.00 -0.03 -0.02 -0.00 -0.02 -0.02 -0.00 23 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 24 1 -0.03 -0.03 0.06 0.05 0.06 -0.11 0.04 0.04 -0.08 25 1 0.15 0.14 0.02 -0.27 -0.25 -0.04 -0.21 -0.19 -0.03 26 1 -0.10 -0.05 -0.24 0.17 0.10 0.44 0.13 0.08 0.34 27 1 -0.07 -0.09 0.15 0.13 0.16 -0.28 0.10 0.12 -0.21 28 1 0.04 0.04 0.01 -0.08 -0.07 -0.01 -0.07 -0.06 -0.01 29 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 30 8 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 31 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 33 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 34 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 35 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 36 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 37 1 0.01 -0.00 -0.00 0.02 -0.00 -0.00 0.01 0.00 -0.00 38 1 -0.01 0.00 -0.01 -0.04 0.01 -0.04 -0.01 0.00 -0.01 39 1 -0.01 -0.00 0.02 -0.02 -0.00 0.07 -0.01 -0.00 0.02 40 1 0.02 -0.00 -0.00 0.05 -0.00 -0.01 0.02 -0.00 -0.00 41 1 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.00 42 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 43 6 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 44 6 -0.03 0.03 -0.00 -0.02 0.02 0.00 0.01 -0.01 -0.00 45 6 0.02 -0.02 0.04 0.01 -0.01 0.03 -0.00 0.00 -0.01 46 6 0.01 -0.01 -0.03 0.01 -0.01 -0.02 -0.00 0.00 0.01 47 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 48 1 -0.08 0.09 -0.01 -0.06 0.06 -0.00 0.02 -0.02 0.00 49 1 0.12 -0.15 -0.31 0.09 -0.10 -0.22 -0.03 0.03 0.07 50 1 0.18 -0.18 0.47 0.12 -0.12 0.32 -0.04 0.04 -0.10 51 1 -0.27 0.30 -0.01 -0.18 0.21 -0.00 0.06 -0.07 0.00 52 1 0.05 -0.06 -0.13 0.03 -0.04 -0.09 -0.01 0.01 0.03 53 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 54 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 56 6 0.01 -0.01 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 57 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 58 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 59 1 -0.04 -0.01 -0.02 0.00 0.00 0.00 -0.05 -0.01 -0.03 60 1 0.04 0.14 0.04 0.00 0.01 0.00 0.03 0.11 0.03 61 1 0.11 -0.14 0.04 0.01 -0.01 0.00 0.09 -0.11 0.03 62 1 -0.11 -0.02 -0.07 -0.01 -0.00 -0.01 -0.08 -0.02 -0.05 63 1 0.01 0.05 0.01 0.00 0.01 0.00 0.01 0.02 0.01 64 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 65 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 66 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 67 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 68 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 69 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 70 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 71 1 -0.02 0.01 0.01 0.01 -0.00 -0.00 -0.02 0.01 0.01 72 1 0.00 -0.02 0.01 -0.00 0.01 -0.00 0.01 -0.04 0.01 73 1 0.01 0.01 -0.01 -0.01 -0.00 0.01 0.02 0.01 -0.02 74 1 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 133 134 135 A A A Frequencies -- 1194.0723 1194.4485 1194.7525 Red. masses -- 1.0950 1.0956 1.0927 Frc consts -- 0.9199 0.9210 0.9190 IR Inten -- 0.0571 0.2431 0.0901 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 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 9 6 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 10 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 11 6 0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 12 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 13 1 -0.01 0.06 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 14 1 0.10 -0.05 0.11 -0.00 0.00 -0.00 0.01 -0.00 0.01 15 1 -0.08 -0.13 -0.12 0.00 0.01 0.01 -0.01 -0.01 -0.01 16 1 -0.03 0.13 -0.01 0.00 -0.01 0.00 -0.00 0.01 -0.00 17 1 0.02 -0.01 0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 18 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 19 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 21 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 22 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 23 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 -0.00 -0.01 -0.01 0.02 -0.00 -0.00 0.00 25 1 -0.01 -0.01 -0.00 0.04 0.03 0.01 -0.00 -0.00 0.00 26 1 0.01 0.00 0.02 -0.02 -0.01 -0.05 0.00 0.00 0.00 27 1 0.01 0.01 -0.01 -0.02 -0.02 0.03 -0.00 -0.00 0.00 28 1 -0.00 -0.00 -0.00 0.01 0.01 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 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 32 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 33 6 0.00 -0.00 -0.00 0.04 -0.00 -0.00 -0.00 0.00 0.00 34 6 -0.00 -0.00 0.00 -0.02 -0.00 0.06 0.00 0.00 -0.00 35 6 -0.00 0.00 -0.00 -0.03 0.00 -0.03 0.00 -0.00 0.00 36 6 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 37 1 0.01 -0.00 -0.00 0.19 -0.01 -0.03 -0.00 0.00 0.00 38 1 -0.03 0.00 -0.03 -0.35 0.04 -0.38 0.00 -0.00 0.00 39 1 -0.02 -0.00 0.04 -0.21 -0.03 0.61 0.00 0.00 -0.01 40 1 0.03 -0.00 -0.01 0.47 -0.02 -0.08 -0.00 0.00 0.00 41 1 -0.01 0.00 -0.01 -0.10 0.01 -0.12 0.00 -0.00 0.00 42 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 43 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 44 6 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 45 6 0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 46 6 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 47 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 48 1 -0.02 0.02 -0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 49 1 0.04 -0.04 -0.09 -0.02 0.02 0.04 -0.00 0.00 0.01 50 1 0.05 -0.05 0.12 -0.02 0.02 -0.06 -0.00 0.00 -0.01 51 1 -0.07 0.08 -0.00 0.04 -0.04 0.00 0.01 -0.01 -0.00 52 1 0.01 -0.02 -0.04 -0.01 0.01 0.02 -0.00 0.00 0.00 53 6 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 54 6 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.03 0.01 0.02 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 56 6 -0.03 0.04 -0.01 0.00 -0.00 0.00 0.01 -0.01 0.00 57 6 -0.01 -0.04 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 58 6 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 59 1 0.14 0.03 0.08 -0.01 -0.00 -0.00 -0.02 -0.01 -0.01 60 1 -0.12 -0.43 -0.13 0.01 0.02 0.01 0.02 0.07 0.02 61 1 -0.36 0.46 -0.14 0.02 -0.02 0.01 0.06 -0.08 0.02 62 1 0.38 0.08 0.23 -0.02 -0.00 -0.01 -0.07 -0.01 -0.04 63 1 -0.04 -0.15 -0.04 0.00 0.01 0.00 0.01 0.03 0.01 64 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 65 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 66 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.02 0.02 67 6 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.01 0.05 -0.01 68 6 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.01 -0.02 69 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 0.01 70 1 -0.02 -0.01 0.02 -0.00 -0.00 0.00 -0.14 -0.10 0.11 71 1 0.06 -0.03 -0.03 0.00 -0.00 -0.00 0.43 -0.23 -0.17 72 1 -0.01 0.09 -0.02 -0.00 0.00 -0.00 -0.09 0.61 -0.13 73 1 -0.05 -0.03 0.04 -0.00 -0.00 0.00 -0.34 -0.24 0.26 74 1 0.02 -0.01 -0.01 0.00 -0.00 0.00 0.14 -0.08 -0.06 136 137 138 A A A Frequencies -- 1207.1336 1214.5403 1215.4084 Red. masses -- 3.3031 1.1597 1.1709 Frc consts -- 2.8358 1.0079 1.0191 IR Inten -- 3.8744 0.0859 0.2721 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.05 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 2 6 0.08 -0.11 -0.06 0.01 -0.01 -0.01 -0.01 0.01 0.01 3 6 -0.07 -0.08 -0.07 -0.01 -0.01 -0.01 0.01 0.01 0.01 4 6 0.00 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 5 6 0.05 -0.07 0.05 0.00 -0.00 0.00 -0.01 0.01 -0.01 6 6 -0.07 -0.07 0.04 -0.01 -0.00 0.00 0.01 0.01 -0.00 7 6 -0.06 0.09 -0.07 0.00 0.00 -0.00 0.01 -0.01 0.01 8 6 0.01 0.01 0.01 -0.03 0.02 -0.03 0.01 -0.01 0.01 9 6 0.02 0.01 0.03 0.01 -0.04 0.00 -0.01 0.02 -0.00 10 6 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 11 6 -0.01 -0.03 -0.01 0.03 -0.01 0.03 -0.01 0.01 -0.01 12 6 -0.01 -0.01 -0.01 -0.01 0.05 -0.00 0.01 -0.02 0.00 13 1 0.06 -0.28 0.01 -0.09 0.42 -0.04 0.03 -0.14 0.02 14 1 -0.06 -0.01 -0.07 0.28 -0.14 0.30 -0.11 0.06 -0.12 15 1 0.02 0.05 0.03 0.00 -0.00 0.00 -0.00 -0.00 -0.00 16 1 0.02 0.02 0.03 0.09 -0.41 0.04 -0.04 0.16 -0.02 17 1 0.23 -0.09 0.23 -0.26 0.13 -0.30 0.08 -0.05 0.10 18 6 0.09 0.11 -0.06 0.01 0.01 -0.01 -0.01 -0.01 0.01 19 6 0.00 0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 20 6 -0.03 -0.03 -0.01 0.00 0.01 -0.01 0.01 0.01 -0.00 21 6 0.01 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 22 6 -0.01 -0.02 0.04 0.01 0.01 0.01 0.00 0.00 -0.00 23 6 0.01 0.01 -0.00 -0.01 -0.01 0.01 -0.00 -0.00 0.00 24 1 -0.06 -0.07 0.16 -0.06 -0.08 0.14 -0.01 -0.01 0.02 25 1 -0.06 -0.06 0.04 0.10 0.09 0.02 0.03 0.03 -0.00 26 1 -0.01 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 0.01 27 1 -0.07 -0.07 0.06 0.06 0.07 -0.13 0.02 0.03 -0.04 28 1 -0.18 -0.14 -0.04 -0.13 -0.12 -0.02 -0.01 -0.01 0.00 29 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 30 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 31 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 32 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 33 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 35 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 36 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 37 1 -0.01 0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 0.00 38 1 -0.01 0.00 -0.01 -0.00 0.00 -0.00 0.01 -0.00 0.01 39 1 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 40 1 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.00 -0.00 41 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.01 42 6 -0.12 0.15 0.10 -0.02 0.02 0.01 0.01 -0.01 -0.00 43 6 -0.02 0.01 0.00 0.00 -0.00 -0.01 0.02 -0.02 -0.05 44 6 0.01 -0.01 -0.06 -0.01 0.01 -0.01 -0.03 0.04 0.00 45 6 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 46 6 0.04 -0.05 0.02 0.00 0.00 0.01 -0.02 0.03 0.04 47 6 -0.01 -0.00 0.01 0.01 -0.01 0.00 0.04 -0.04 -0.00 48 1 0.24 -0.24 0.03 0.12 -0.13 0.01 0.30 -0.34 0.01 49 1 0.08 -0.09 -0.07 -0.04 0.05 0.11 -0.17 0.21 0.43 50 1 0.00 -0.00 0.05 -0.00 0.00 -0.00 -0.01 0.01 -0.02 51 1 0.07 -0.08 -0.06 -0.08 0.08 -0.01 -0.30 0.34 -0.00 52 1 0.09 -0.09 -0.25 0.06 -0.07 -0.15 0.15 -0.18 -0.39 53 6 0.13 0.11 0.09 0.01 0.01 0.01 -0.01 -0.01 -0.01 54 6 0.01 0.01 0.01 0.01 0.02 0.01 -0.00 -0.00 -0.00 55 6 0.00 -0.06 -0.01 -0.01 -0.01 -0.01 0.00 0.01 0.00 56 6 0.01 0.02 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 57 6 -0.05 0.01 -0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 58 6 -0.01 0.01 -0.01 0.01 0.00 0.01 -0.00 -0.00 0.00 59 1 -0.36 -0.06 -0.20 0.06 0.01 0.04 0.03 0.00 0.01 60 1 -0.06 -0.02 -0.04 -0.03 -0.10 -0.03 0.01 0.01 0.01 61 1 -0.02 0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 62 1 -0.04 -0.07 -0.03 -0.13 -0.03 -0.08 0.03 0.01 0.02 63 1 -0.04 -0.21 -0.04 0.03 0.10 0.03 -0.00 0.01 -0.00 64 6 -0.01 -0.00 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 65 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 66 6 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 67 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 68 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 69 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 70 1 -0.00 0.00 0.00 0.01 0.01 -0.01 -0.00 -0.00 0.00 71 1 0.01 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 72 1 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 73 1 0.02 0.01 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 74 1 0.00 -0.00 -0.01 0.01 -0.01 -0.01 -0.00 0.00 0.00 139 140 141 A A A Frequencies -- 1216.1806 1221.8350 1222.3542 Red. masses -- 1.1496 1.3022 2.3286 Frc consts -- 1.0018 1.1454 2.0500 IR Inten -- 0.3360 0.9422 1.3658 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.01 0.00 0.01 -0.04 0.00 0.02 2 6 0.01 -0.01 -0.00 -0.00 0.02 0.01 -0.03 0.05 0.02 3 6 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.03 0.05 0.04 4 6 0.00 0.00 -0.00 0.01 0.00 -0.00 0.02 0.00 0.00 5 6 0.00 0.00 0.00 0.02 -0.03 0.02 0.04 -0.07 0.05 6 6 -0.00 0.00 0.00 -0.02 -0.03 0.01 -0.05 -0.07 0.03 7 6 0.00 -0.00 0.00 -0.03 0.04 -0.03 -0.06 0.09 -0.06 8 6 -0.01 0.00 -0.01 0.01 -0.00 0.01 -0.02 0.02 -0.01 9 6 0.00 -0.01 0.00 0.01 0.01 0.01 0.03 -0.02 0.03 10 6 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 11 6 0.01 -0.00 0.01 -0.00 -0.02 -0.01 0.01 -0.04 0.01 12 6 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 0.03 -0.01 13 1 -0.03 0.12 -0.01 0.03 -0.15 0.01 -0.00 -0.01 -0.01 14 1 0.08 -0.04 0.09 -0.03 -0.00 -0.04 0.12 -0.10 0.13 15 1 0.00 -0.00 -0.00 0.00 0.01 0.00 0.01 0.02 0.01 16 1 0.03 -0.12 0.01 -0.00 0.07 0.00 0.08 -0.22 0.05 17 1 -0.08 0.04 -0.09 0.12 -0.06 0.14 0.05 -0.01 0.04 18 6 -0.00 -0.00 0.00 0.04 0.04 -0.02 0.08 0.09 -0.04 19 6 0.04 0.04 0.01 0.00 0.00 -0.00 0.01 0.01 -0.01 20 6 -0.02 -0.02 0.04 -0.01 -0.01 -0.00 -0.03 -0.03 -0.01 21 6 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 22 6 -0.03 -0.03 -0.01 -0.01 -0.01 0.02 -0.01 -0.02 0.04 23 6 0.02 0.02 -0.04 0.01 0.01 -0.00 0.01 0.01 -0.01 24 1 0.17 0.22 -0.38 -0.02 -0.02 0.04 -0.03 -0.03 0.07 25 1 -0.32 -0.30 -0.05 -0.04 -0.04 0.01 -0.10 -0.10 0.03 26 1 -0.01 -0.01 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.03 27 1 -0.18 -0.23 0.39 -0.03 -0.04 0.04 -0.08 -0.09 0.10 28 1 0.35 0.33 0.05 -0.06 -0.05 -0.01 -0.11 -0.08 -0.03 29 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 30 8 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 31 6 0.00 -0.00 0.00 -0.02 0.00 -0.01 -0.06 0.00 -0.01 32 6 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.02 0.00 -0.02 33 6 0.00 -0.00 -0.00 0.01 -0.00 0.01 0.03 -0.00 0.02 34 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 35 6 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.02 -0.00 0.00 36 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 0.00 -0.00 37 1 -0.03 0.00 0.01 0.01 -0.00 -0.01 -0.06 0.00 0.00 38 1 0.01 -0.00 0.01 0.03 -0.00 0.02 0.14 -0.02 0.13 39 1 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 0.03 -0.00 -0.01 0.04 -0.00 0.00 0.20 -0.01 -0.02 41 1 -0.02 0.00 -0.02 0.00 -0.00 0.01 -0.06 0.01 -0.06 42 6 -0.01 0.01 0.01 0.01 -0.02 -0.01 0.05 -0.07 -0.04 43 6 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.01 -0.01 -0.01 44 6 -0.00 0.00 -0.01 -0.00 0.00 0.01 -0.01 0.01 0.03 45 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 46 6 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.02 0.02 -0.00 47 6 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.01 48 1 0.07 -0.08 0.00 -0.04 0.04 -0.00 -0.06 0.06 -0.01 49 1 -0.02 0.02 0.06 -0.00 0.00 -0.00 -0.06 0.07 0.09 50 1 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.02 51 1 -0.04 0.05 -0.01 0.00 -0.00 0.01 -0.08 0.09 0.03 52 1 0.03 -0.04 -0.09 -0.01 0.02 0.04 -0.01 0.01 0.05 53 6 0.01 0.01 0.01 -0.02 -0.02 -0.01 -0.06 -0.05 -0.04 54 6 0.00 0.01 0.00 0.01 0.05 0.01 -0.02 -0.04 -0.02 55 6 -0.00 -0.01 -0.00 -0.04 -0.00 -0.02 0.03 0.03 0.02 56 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 57 6 -0.00 -0.00 -0.00 -0.00 -0.04 -0.01 0.03 0.03 0.02 58 6 0.00 0.00 0.00 0.04 0.01 0.03 -0.03 -0.01 -0.02 59 1 0.01 0.00 0.01 0.43 0.09 0.24 -0.11 -0.03 -0.07 60 1 -0.01 -0.04 -0.02 -0.10 -0.41 -0.12 0.10 0.30 0.11 61 1 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 0.01 -0.01 0.00 62 1 -0.05 -0.02 -0.03 -0.37 -0.07 -0.22 0.30 0.09 0.19 63 1 0.01 0.03 0.01 0.13 0.45 0.13 -0.07 -0.20 -0.06 64 6 -0.01 -0.00 0.00 0.03 0.00 -0.02 0.08 0.01 -0.04 65 6 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.04 -0.01 -0.02 66 6 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.04 0.00 0.02 67 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 68 6 0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.03 -0.01 0.02 69 6 -0.00 0.00 0.00 0.01 0.00 -0.00 0.03 0.01 -0.02 70 1 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.10 0.06 -0.08 71 1 0.00 0.00 -0.00 -0.05 0.02 0.02 -0.28 0.12 0.12 72 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 73 1 0.01 0.00 -0.00 -0.04 -0.02 0.03 -0.25 -0.14 0.18 74 1 0.01 -0.00 -0.00 -0.01 0.01 0.00 0.12 -0.06 -0.06 142 143 144 A A A Frequencies -- 1225.2293 1228.4217 1284.7697 Red. masses -- 1.1605 1.2466 5.2613 Frc consts -- 1.0264 1.1084 5.1167 IR Inten -- 5.1446 5.5703 0.6440 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 0.28 0.01 -0.14 2 6 -0.00 0.01 0.00 0.01 -0.02 -0.01 -0.00 0.10 0.08 3 6 0.01 0.00 0.00 -0.01 -0.02 -0.01 0.00 -0.07 -0.05 4 6 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.24 -0.02 0.08 5 6 0.01 -0.01 0.01 -0.01 0.02 -0.02 -0.02 0.04 -0.03 6 6 -0.00 -0.01 0.00 0.02 0.02 -0.01 -0.05 -0.08 0.06 7 6 -0.01 0.01 -0.01 0.02 -0.03 0.02 -0.04 0.02 -0.07 8 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.01 9 6 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 0.02 10 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.01 11 6 0.00 -0.01 0.00 -0.00 0.01 -0.00 0.01 -0.02 0.01 12 6 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 13 1 0.00 -0.01 -0.00 0.00 -0.01 0.00 0.01 0.02 -0.01 14 1 0.01 -0.01 0.01 -0.04 0.03 -0.04 0.01 -0.02 0.01 15 1 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 0.02 0.02 16 1 0.01 -0.02 0.01 -0.02 0.07 -0.02 0.04 -0.09 0.02 17 1 0.01 -0.00 0.01 -0.01 -0.00 -0.01 0.12 -0.04 0.12 18 6 0.01 0.01 -0.00 -0.03 -0.03 0.01 -0.01 -0.03 -0.02 19 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 20 6 -0.00 -0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.01 21 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 22 6 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.01 0.01 -0.00 23 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 24 1 0.00 0.01 -0.01 0.01 0.01 -0.02 -0.01 -0.02 0.04 25 1 -0.02 -0.02 0.00 0.03 0.03 -0.01 0.00 -0.00 -0.00 26 1 -0.00 -0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 27 1 -0.02 -0.02 0.03 0.03 0.03 -0.03 0.02 0.02 -0.03 28 1 0.01 0.01 -0.00 0.03 0.02 0.01 0.06 0.04 0.01 29 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.12 0.00 -0.00 30 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.00 0.01 31 6 -0.01 0.00 0.00 0.02 -0.00 0.00 -0.21 0.01 -0.05 32 6 0.04 -0.01 0.05 -0.00 0.00 -0.00 -0.04 0.00 -0.03 33 6 -0.05 0.00 0.01 0.00 0.00 -0.01 0.04 -0.01 0.05 34 6 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.01 0.00 0.00 35 6 -0.03 0.00 -0.03 -0.00 -0.00 0.01 0.05 -0.00 -0.03 36 6 0.06 -0.00 -0.01 -0.01 0.00 0.00 -0.03 0.00 -0.01 37 1 0.50 -0.02 -0.10 -0.09 0.00 0.02 0.27 -0.01 -0.08 38 1 -0.29 0.04 -0.33 0.02 -0.00 0.03 0.17 -0.02 0.10 39 1 -0.00 0.00 -0.03 0.00 -0.00 0.01 -0.00 0.00 0.00 40 1 -0.49 0.02 0.09 0.05 -0.00 -0.01 0.17 -0.01 0.03 41 1 0.32 -0.04 0.37 -0.05 0.01 -0.06 0.15 -0.02 0.18 42 6 0.01 -0.01 -0.00 -0.02 0.02 0.01 -0.04 0.07 0.02 43 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.02 44 6 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.02 45 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 46 6 -0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.01 47 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 48 1 0.01 -0.01 -0.00 0.02 -0.02 0.00 0.09 -0.08 0.01 49 1 -0.01 0.02 0.03 0.02 -0.02 -0.03 0.04 -0.05 -0.06 50 1 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.00 -0.00 0.01 51 1 -0.02 0.02 0.00 0.03 -0.03 -0.01 0.04 -0.04 -0.02 52 1 0.00 -0.01 -0.01 0.00 -0.00 -0.01 0.01 -0.00 -0.02 53 6 -0.01 -0.01 -0.01 0.02 0.02 0.01 -0.10 -0.01 -0.07 54 6 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.05 -0.01 55 6 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.02 0.03 0.02 56 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 -0.00 57 6 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.02 -0.02 0.01 58 6 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.01 -0.02 0.00 59 1 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.23 0.03 0.11 60 1 0.01 0.02 0.01 -0.03 -0.06 -0.03 0.07 0.13 0.06 61 1 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.02 -0.03 0.01 62 1 0.02 0.01 0.01 -0.06 -0.02 -0.04 0.04 0.04 0.02 63 1 -0.00 -0.01 -0.00 0.01 0.03 0.01 -0.01 -0.05 -0.01 64 6 0.01 0.00 -0.00 -0.03 -0.01 0.02 -0.21 -0.05 0.12 65 6 0.01 -0.00 -0.00 0.05 -0.02 -0.02 -0.05 0.03 0.02 66 6 -0.01 -0.00 0.01 -0.03 -0.03 0.02 0.06 -0.03 -0.03 67 6 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.00 -0.02 0.01 68 6 -0.01 0.00 0.00 -0.03 0.02 0.01 0.02 0.06 -0.03 69 6 0.01 0.00 -0.01 0.04 0.03 -0.03 -0.02 0.01 0.01 70 1 0.06 0.04 -0.05 0.35 0.26 -0.29 0.19 0.17 -0.16 71 1 -0.08 0.04 0.03 -0.35 0.20 0.13 0.22 -0.05 -0.11 72 1 -0.00 0.00 -0.00 -0.02 0.02 0.00 -0.00 0.01 -0.00 73 1 -0.07 -0.05 0.06 -0.31 -0.23 0.24 0.16 0.03 -0.10 74 1 0.07 -0.04 -0.03 0.42 -0.23 -0.18 0.18 -0.11 -0.07 145 146 147 A A A Frequencies -- 1312.1138 1319.8489 1328.1822 Red. masses -- 4.8637 4.3035 3.9961 Frc consts -- 4.9336 4.4169 4.1534 IR Inten -- 4.4575 1.2130 0.1907 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 -0.00 0.09 -0.12 -0.03 0.05 -0.03 -0.01 0.01 2 6 -0.01 -0.05 -0.05 0.10 0.11 0.07 -0.01 0.02 0.02 3 6 -0.01 -0.05 -0.03 0.08 -0.14 -0.09 0.01 -0.03 -0.06 4 6 0.25 -0.03 0.07 0.08 0.03 0.02 0.05 -0.00 0.01 5 6 0.06 0.16 -0.08 -0.07 -0.08 0.05 -0.01 -0.00 0.01 6 6 0.06 -0.04 0.02 -0.05 0.14 -0.10 -0.01 0.02 -0.02 7 6 -0.03 0.04 -0.02 0.13 -0.02 0.15 0.04 0.03 0.05 8 6 -0.01 0.01 -0.01 -0.01 -0.02 -0.02 -0.01 -0.00 -0.02 9 6 0.01 0.00 0.01 -0.02 -0.06 -0.04 0.00 -0.03 -0.00 10 6 -0.00 0.00 -0.00 0.02 0.03 0.03 0.01 0.01 0.01 11 6 0.00 -0.02 -0.00 -0.04 0.05 -0.04 -0.02 0.01 -0.02 12 6 -0.00 0.01 -0.00 0.01 -0.09 -0.00 0.00 -0.03 -0.00 13 1 0.01 -0.07 0.01 0.00 -0.04 -0.01 0.01 -0.06 0.00 14 1 0.03 -0.03 0.03 0.02 0.03 0.03 0.04 -0.02 0.04 15 1 -0.00 -0.00 -0.00 -0.01 -0.02 -0.02 -0.00 -0.01 -0.01 16 1 0.02 -0.05 0.02 -0.11 0.29 -0.07 -0.03 0.09 -0.02 17 1 0.03 -0.01 0.04 -0.26 0.09 -0.28 -0.07 0.03 -0.08 18 6 -0.13 -0.13 -0.02 0.08 0.07 0.00 -0.01 -0.01 -0.05 19 6 -0.01 -0.00 0.02 0.00 0.00 -0.01 0.01 0.01 0.01 20 6 0.02 0.02 0.05 -0.01 -0.01 -0.03 -0.01 -0.01 0.02 21 6 -0.01 -0.01 -0.02 0.01 0.00 0.01 -0.01 -0.00 -0.01 22 6 0.03 0.04 -0.04 -0.02 -0.02 0.02 0.02 0.01 0.01 23 6 -0.02 -0.03 0.06 0.01 0.02 -0.03 -0.00 -0.00 0.02 24 1 0.01 0.01 -0.02 -0.02 -0.03 0.04 -0.02 -0.03 0.07 25 1 0.04 0.04 -0.04 -0.03 -0.03 0.02 -0.05 -0.04 -0.00 26 1 0.01 0.00 0.02 -0.01 -0.00 -0.01 0.00 0.00 0.01 27 1 0.13 0.14 -0.16 -0.07 -0.08 0.09 0.02 0.02 -0.04 28 1 0.27 0.22 0.06 -0.13 -0.11 -0.03 0.05 0.04 0.01 29 6 -0.03 0.01 0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.00 30 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 31 6 -0.19 0.02 -0.00 -0.06 -0.01 0.00 -0.04 -0.00 0.04 32 6 -0.04 0.00 -0.05 -0.01 0.00 -0.02 -0.02 0.00 -0.03 33 6 0.05 -0.01 0.04 0.02 -0.00 0.01 0.03 -0.00 -0.00 34 6 -0.01 -0.00 0.02 -0.00 -0.00 0.01 -0.01 -0.00 0.02 35 6 0.03 0.00 -0.05 0.01 0.00 -0.01 -0.01 0.00 -0.03 36 6 -0.02 0.00 -0.01 -0.00 0.00 -0.00 0.02 -0.00 -0.01 37 1 0.30 -0.01 -0.08 0.09 -0.01 -0.02 0.08 -0.00 -0.02 38 1 0.19 -0.02 0.12 0.06 -0.01 0.04 0.06 -0.01 0.06 39 1 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.01 0.00 -0.01 40 1 0.11 -0.01 0.03 0.03 -0.00 0.01 -0.03 0.00 0.01 41 1 0.09 -0.01 0.10 0.02 -0.01 0.02 -0.01 -0.00 -0.02 42 6 -0.04 0.05 -0.03 -0.12 0.14 -0.00 0.10 -0.08 0.31 43 6 -0.01 0.00 0.03 -0.02 0.02 0.06 0.02 -0.03 -0.14 44 6 0.02 -0.02 -0.01 0.03 -0.04 -0.04 -0.12 0.13 -0.03 45 6 -0.00 0.00 -0.01 -0.01 0.01 -0.02 0.04 -0.04 0.11 46 6 0.00 -0.00 0.02 0.02 -0.02 0.05 0.06 -0.07 -0.16 47 6 0.00 -0.01 0.01 -0.01 0.00 0.02 -0.11 0.11 -0.04 48 1 0.11 -0.11 0.02 0.23 -0.24 0.03 -0.24 0.28 -0.05 49 1 0.04 -0.05 -0.08 0.12 -0.14 -0.18 -0.12 0.15 0.29 50 1 0.00 -0.00 0.01 0.01 -0.01 0.02 -0.03 0.03 -0.08 51 1 -0.01 0.02 -0.01 0.03 -0.03 -0.04 0.29 -0.32 -0.03 52 1 -0.02 0.02 0.06 0.02 -0.02 -0.03 0.13 -0.15 -0.41 53 6 0.07 -0.00 0.04 -0.10 -0.06 -0.06 -0.00 -0.01 -0.01 54 6 0.00 0.03 0.00 -0.01 -0.04 -0.01 0.00 0.00 0.00 55 6 -0.02 -0.02 -0.01 0.01 0.04 0.01 -0.01 0.00 -0.00 56 6 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 57 6 -0.01 0.02 -0.00 0.03 -0.02 0.02 0.00 0.01 0.00 58 6 -0.00 0.01 -0.00 -0.02 -0.01 -0.01 -0.01 -0.00 -0.00 59 1 -0.15 -0.02 -0.08 0.18 0.03 0.11 0.03 0.00 0.02 60 1 -0.05 -0.10 -0.05 0.08 0.14 0.07 0.01 0.01 0.00 61 1 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 62 1 -0.01 -0.02 -0.00 0.06 0.05 0.04 0.01 0.01 0.01 63 1 0.01 0.05 0.01 0.01 0.07 0.03 -0.00 -0.02 -0.01 64 6 0.13 0.11 -0.09 0.09 -0.07 -0.02 0.02 -0.01 -0.01 65 6 0.06 -0.05 -0.02 0.00 0.01 -0.01 0.00 0.00 -0.00 66 6 -0.06 0.00 0.03 -0.00 0.04 -0.01 -0.00 0.01 -0.00 67 6 -0.00 0.04 -0.01 0.00 -0.01 0.00 0.00 -0.00 0.00 68 6 0.02 -0.06 0.01 -0.03 -0.00 0.02 -0.01 -0.00 0.00 69 6 0.00 -0.02 0.01 0.02 0.03 -0.02 0.01 0.01 -0.01 70 1 -0.21 -0.18 0.17 0.03 0.03 -0.02 0.00 0.00 -0.00 71 1 -0.22 0.06 0.10 0.00 -0.02 0.01 -0.00 -0.00 0.00 72 1 0.01 -0.03 0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 73 1 -0.04 0.02 0.02 -0.13 -0.05 0.09 -0.03 -0.01 0.02 74 1 -0.05 0.02 0.02 -0.22 0.14 0.09 -0.05 0.03 0.02 148 149 150 A A A Frequencies -- 1329.9140 1330.9799 1334.7177 Red. masses -- 4.2030 3.8848 4.0697 Frc consts -- 4.3799 4.0547 4.2716 IR Inten -- 0.3754 0.3043 1.0796 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 -0.01 -0.05 -0.01 0.01 0.04 0.01 0.00 2 6 -0.05 -0.06 -0.04 0.01 0.02 0.01 -0.04 -0.00 -0.02 3 6 -0.04 0.06 0.04 0.01 -0.03 -0.03 -0.06 0.03 0.02 4 6 0.05 -0.01 0.01 0.03 0.00 0.00 0.10 -0.01 0.03 5 6 -0.01 0.04 -0.04 0.01 0.02 -0.04 -0.03 -0.04 0.02 6 6 -0.01 -0.08 0.03 -0.01 0.03 0.01 -0.04 0.05 -0.03 7 6 0.10 0.21 0.14 -0.07 -0.13 -0.10 0.03 -0.04 0.02 8 6 -0.09 0.01 -0.10 0.05 -0.00 0.06 0.01 -0.00 0.01 9 6 0.03 -0.14 0.01 -0.02 0.09 -0.00 -0.01 0.00 -0.01 10 6 0.05 0.07 0.07 -0.03 -0.04 -0.04 0.00 -0.00 0.00 11 6 -0.09 0.02 -0.11 0.06 -0.01 0.07 0.00 0.02 0.00 12 6 0.00 -0.11 -0.01 -0.00 0.07 0.01 0.00 -0.01 0.00 13 1 0.07 -0.38 -0.00 -0.04 0.25 -0.00 -0.01 0.08 -0.01 14 1 0.23 -0.14 0.24 -0.14 0.09 -0.15 -0.03 0.03 -0.03 15 1 -0.03 -0.05 -0.04 0.01 0.02 0.02 -0.00 -0.00 -0.00 16 1 -0.07 0.26 -0.03 0.05 -0.19 0.02 -0.02 0.04 -0.02 17 1 -0.17 0.06 -0.21 0.14 -0.05 0.16 -0.04 0.02 -0.05 18 6 0.06 0.01 0.17 0.09 0.03 0.27 0.04 0.03 0.01 19 6 -0.07 -0.06 -0.03 -0.10 -0.08 -0.04 -0.00 0.00 -0.00 20 6 0.04 0.05 -0.08 0.05 0.07 -0.12 -0.00 -0.00 -0.02 21 6 0.03 0.02 0.07 0.04 0.02 0.10 0.00 0.00 0.01 22 6 -0.07 -0.06 -0.03 -0.11 -0.09 -0.04 -0.01 -0.01 0.01 23 6 0.01 0.03 -0.07 0.02 0.03 -0.11 0.01 0.01 -0.02 24 1 0.08 0.09 -0.20 0.12 0.16 -0.34 -0.01 -0.01 0.02 25 1 0.17 0.16 0.00 0.27 0.25 0.01 -0.01 -0.01 0.01 26 1 -0.02 -0.01 -0.05 -0.02 -0.01 -0.05 -0.00 -0.00 -0.01 27 1 -0.07 -0.09 0.14 -0.12 -0.14 0.23 -0.03 -0.04 0.04 28 1 -0.12 -0.12 -0.04 -0.23 -0.21 -0.07 -0.06 -0.05 -0.01 29 6 -0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.03 -0.00 -0.00 30 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 31 6 -0.03 0.01 -0.00 -0.04 -0.00 0.08 -0.04 0.01 -0.10 32 6 -0.01 0.00 -0.01 -0.02 0.00 -0.04 0.01 -0.00 0.03 33 6 0.01 -0.00 0.01 0.05 -0.00 -0.01 -0.04 0.00 0.03 34 6 -0.00 -0.00 0.01 -0.01 -0.00 0.03 0.01 0.00 -0.03 35 6 0.00 0.00 -0.01 -0.03 0.00 -0.04 0.04 -0.00 0.03 36 6 -0.00 -0.00 -0.00 0.04 -0.00 -0.02 -0.05 0.00 0.02 37 1 0.03 0.00 -0.01 0.09 -0.00 -0.03 -0.00 0.00 0.00 38 1 0.03 -0.00 0.02 0.08 -0.01 0.08 -0.01 0.00 -0.03 39 1 0.00 -0.00 -0.00 0.01 0.00 -0.02 -0.01 -0.00 0.02 40 1 0.02 -0.00 0.01 -0.08 0.00 0.01 0.15 -0.01 -0.00 41 1 0.03 0.00 0.03 -0.04 0.01 -0.07 0.12 -0.02 0.16 42 6 0.04 -0.04 -0.04 -0.00 0.01 0.06 0.04 -0.03 -0.03 43 6 0.01 -0.01 -0.01 0.00 -0.00 -0.01 0.01 -0.01 -0.02 44 6 -0.00 0.00 0.02 -0.02 0.02 -0.01 -0.01 0.01 0.02 45 6 -0.00 0.00 -0.00 0.01 -0.01 0.02 0.00 -0.00 0.01 46 6 -0.01 0.02 -0.00 0.01 -0.02 -0.02 -0.01 0.01 -0.01 47 6 0.01 -0.01 -0.00 -0.02 0.02 -0.00 0.00 -0.01 0.00 48 1 -0.06 0.06 -0.01 0.00 0.00 -0.00 -0.03 0.03 -0.00 49 1 -0.03 0.04 0.04 0.00 0.00 0.02 -0.03 0.03 0.03 50 1 -0.00 0.00 0.00 -0.00 0.01 -0.01 -0.01 0.01 -0.02 51 1 -0.05 0.05 0.02 0.06 -0.06 -0.01 -0.04 0.04 0.02 52 1 -0.02 0.03 0.07 0.02 -0.03 -0.07 -0.03 0.05 0.10 53 6 0.04 0.06 0.03 -0.00 -0.02 -0.00 0.21 -0.21 0.07 54 6 0.00 0.01 0.00 -0.00 0.00 -0.00 0.01 0.14 0.02 55 6 0.01 -0.02 0.00 -0.01 0.00 -0.00 -0.13 -0.02 -0.08 56 6 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.07 -0.09 0.03 57 6 -0.02 -0.01 -0.01 0.01 0.01 0.00 0.02 0.15 0.04 58 6 0.02 0.00 0.01 -0.01 0.00 -0.00 -0.11 0.01 -0.06 59 1 -0.07 -0.01 -0.03 0.00 0.00 0.00 -0.37 -0.04 -0.22 60 1 -0.03 -0.04 -0.02 0.00 -0.01 -0.00 -0.11 -0.33 -0.13 61 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.04 0.05 -0.02 62 1 -0.06 -0.04 -0.04 0.03 0.01 0.02 0.25 0.06 0.16 63 1 -0.02 -0.08 -0.03 0.01 0.04 0.01 0.06 0.34 0.08 64 6 -0.05 0.06 0.00 0.02 0.02 -0.01 0.00 -0.11 0.02 65 6 0.01 -0.01 0.00 0.01 -0.01 -0.01 -0.04 0.04 0.01 66 6 -0.01 -0.03 0.01 -0.01 0.00 0.01 0.04 0.03 -0.03 67 6 -0.00 0.02 -0.00 -0.00 0.01 -0.00 0.01 -0.04 0.01 68 6 0.03 -0.01 -0.01 0.00 -0.01 0.00 -0.05 0.03 0.02 69 6 -0.02 -0.02 0.02 -0.00 -0.00 0.00 0.03 0.03 -0.02 70 1 -0.04 -0.03 0.03 -0.03 -0.02 0.02 0.08 0.07 -0.07 71 1 -0.03 0.02 0.01 -0.04 0.01 0.02 0.11 -0.05 -0.04 72 1 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.03 -0.01 73 1 0.10 0.04 -0.06 -0.01 -0.00 0.01 -0.08 -0.05 0.06 74 1 0.14 -0.09 -0.05 -0.02 0.01 0.01 -0.09 0.06 0.03 151 152 153 A A A Frequencies -- 1338.3381 1345.5766 1349.2701 Red. masses -- 4.9265 5.1635 5.6585 Frc consts -- 5.1990 5.5082 6.0695 IR Inten -- 1.0527 0.3464 0.2028 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 -0.03 0.06 -0.06 -0.03 0.08 -0.05 0.01 2 6 0.01 0.03 0.01 0.07 0.15 0.09 -0.08 -0.11 -0.07 3 6 -0.01 0.00 0.01 0.05 -0.10 -0.06 -0.05 0.09 0.06 4 6 -0.08 0.01 -0.07 -0.11 0.02 -0.01 0.15 0.00 -0.00 5 6 0.02 0.01 0.00 -0.01 0.00 0.00 -0.11 -0.16 0.09 6 6 0.01 -0.05 0.02 0.02 -0.04 0.03 -0.09 0.20 -0.11 7 6 0.00 0.06 0.01 -0.01 0.04 -0.01 0.05 -0.15 0.05 8 6 -0.02 0.01 -0.02 -0.02 0.01 -0.02 0.05 -0.03 0.05 9 6 0.01 -0.03 0.01 0.01 -0.01 0.01 -0.04 0.03 -0.04 10 6 0.01 0.01 0.01 0.01 0.01 0.01 -0.01 -0.02 -0.02 11 6 -0.02 -0.00 -0.02 -0.01 -0.01 -0.01 0.02 0.04 0.03 12 6 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.01 13 1 0.02 -0.09 0.00 0.01 -0.06 0.00 -0.04 0.22 -0.01 14 1 0.05 -0.04 0.06 0.04 -0.03 0.04 -0.13 0.12 -0.13 15 1 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 0.01 0.02 0.01 16 1 0.00 0.02 0.01 0.01 -0.01 0.01 -0.06 0.10 -0.05 17 1 0.00 -0.00 -0.00 0.03 -0.01 0.03 -0.13 0.06 -0.14 18 6 -0.03 -0.02 -0.05 -0.00 0.00 -0.01 0.08 0.10 -0.09 19 6 0.02 0.01 0.01 0.01 0.01 0.00 0.05 0.04 0.01 20 6 -0.01 -0.01 0.03 -0.00 -0.00 0.01 -0.04 -0.04 0.00 21 6 -0.01 -0.01 -0.02 -0.00 -0.00 -0.01 -0.01 -0.01 -0.02 22 6 0.02 0.02 0.00 0.01 0.01 0.00 0.01 0.01 0.05 23 6 -0.01 -0.01 0.03 -0.00 -0.00 0.01 0.01 0.01 -0.01 24 1 -0.02 -0.02 0.04 0.00 0.00 -0.01 -0.07 -0.09 0.18 25 1 -0.04 -0.04 -0.01 -0.01 -0.01 -0.00 -0.14 -0.13 0.03 26 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.00 0.02 27 1 0.03 0.04 -0.06 0.00 0.00 -0.00 -0.07 -0.07 0.06 28 1 0.07 0.06 0.02 -0.01 -0.00 -0.00 -0.14 -0.12 -0.02 29 6 0.02 -0.00 -0.00 0.01 0.00 -0.00 -0.01 0.00 -0.00 30 8 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 31 6 -0.04 -0.02 0.34 0.07 -0.01 -0.01 -0.11 -0.00 0.06 32 6 -0.07 0.01 -0.14 0.03 -0.00 0.03 -0.06 0.01 -0.07 33 6 0.18 -0.01 -0.07 -0.03 0.00 -0.01 0.08 -0.00 0.01 34 6 -0.05 -0.01 0.14 0.01 0.00 -0.02 -0.02 -0.00 0.06 35 6 -0.14 0.02 -0.14 0.00 -0.00 0.03 -0.03 0.01 -0.07 36 6 0.18 -0.01 -0.06 -0.00 0.00 0.00 0.04 -0.00 -0.01 37 1 0.19 -0.01 -0.06 -0.09 -0.00 0.02 0.11 -0.01 -0.03 38 1 0.19 -0.02 0.23 -0.08 0.01 -0.06 0.13 -0.01 0.11 39 1 0.03 0.00 -0.09 -0.01 -0.00 0.01 0.02 0.00 -0.04 40 1 -0.43 0.02 0.04 -0.02 0.00 -0.02 -0.03 -0.00 0.03 41 1 -0.25 0.04 -0.34 -0.07 0.00 -0.08 0.09 -0.01 0.10 42 6 -0.02 0.01 -0.05 -0.05 0.06 0.04 0.04 -0.05 -0.05 43 6 -0.00 0.00 0.02 -0.01 0.01 0.01 0.01 -0.01 -0.01 44 6 0.02 -0.02 0.01 -0.00 0.00 -0.03 0.00 -0.00 0.03 45 6 -0.01 0.01 -0.02 0.00 -0.00 0.01 -0.00 0.00 -0.01 46 6 -0.01 0.01 0.03 0.02 -0.02 0.00 -0.02 0.02 -0.00 47 6 0.02 -0.02 0.01 -0.02 0.02 0.00 0.02 -0.02 -0.00 48 1 0.05 -0.06 0.01 0.10 -0.11 0.01 -0.08 0.08 -0.01 49 1 0.02 -0.03 -0.05 0.05 -0.06 -0.06 -0.04 0.05 0.05 50 1 0.00 -0.00 0.01 -0.00 0.00 -0.02 -0.00 0.00 0.01 51 1 -0.05 0.06 0.00 0.05 -0.06 -0.03 -0.06 0.07 0.03 52 1 -0.02 0.03 0.08 0.03 -0.03 -0.07 -0.04 0.04 0.10 53 6 0.05 -0.10 0.01 0.02 -0.20 -0.03 0.05 0.09 0.04 54 6 0.00 0.04 0.01 0.00 0.05 0.01 0.00 0.00 0.00 55 6 -0.05 0.00 -0.03 -0.09 0.02 -0.05 0.02 -0.03 0.01 56 6 0.03 -0.03 0.01 0.05 -0.06 0.02 -0.02 0.02 -0.01 57 6 0.02 0.06 0.02 0.05 0.09 0.04 -0.03 -0.02 -0.02 58 6 -0.05 0.00 -0.03 -0.10 -0.01 -0.06 0.04 0.01 0.02 59 1 -0.08 -0.01 -0.05 0.02 0.01 0.00 -0.13 -0.02 -0.07 60 1 -0.02 -0.09 -0.03 0.02 -0.05 -0.00 -0.04 -0.05 -0.03 61 1 -0.02 0.02 -0.01 -0.03 0.04 -0.01 0.01 -0.02 0.00 62 1 0.12 0.04 0.08 0.24 0.09 0.15 -0.10 -0.05 -0.07 63 1 0.03 0.14 0.03 0.05 0.25 0.07 -0.02 -0.11 -0.03 64 6 -0.02 -0.07 0.03 -0.08 0.27 -0.03 -0.07 0.17 -0.02 65 6 -0.04 0.03 0.01 0.09 -0.08 -0.03 0.07 -0.06 -0.02 66 6 0.03 0.02 -0.02 -0.10 -0.11 0.08 -0.07 -0.08 0.06 67 6 0.00 -0.03 0.01 -0.01 0.12 -0.03 -0.01 0.10 -0.02 68 6 -0.03 0.03 0.01 0.14 -0.07 -0.06 0.11 -0.05 -0.04 69 6 0.02 0.02 -0.01 -0.09 -0.09 0.08 -0.07 -0.06 0.06 70 1 0.05 0.05 -0.04 -0.12 -0.11 0.11 -0.02 -0.02 0.01 71 1 0.09 -0.04 -0.04 -0.22 0.12 0.07 -0.13 0.08 0.04 72 1 -0.00 0.02 -0.01 0.01 -0.06 0.01 0.01 -0.06 0.01 73 1 -0.03 -0.03 0.02 0.28 0.16 -0.19 0.18 0.10 -0.12 74 1 -0.01 0.01 0.00 0.27 -0.18 -0.10 0.15 -0.11 -0.07 154 155 156 A A A Frequencies -- 1364.9305 1365.2210 1366.2133 Red. masses -- 1.6323 1.6198 1.5998 Frc consts -- 1.7917 1.7787 1.7593 IR Inten -- 0.1323 0.4088 0.6268 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 0.01 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 0.01 4 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 5 6 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 6 6 -0.00 0.02 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 7 6 -0.00 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 6 -0.08 0.05 -0.08 -0.01 0.01 -0.01 -0.00 0.00 -0.00 9 6 0.01 -0.04 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 0.05 0.08 0.08 0.01 0.01 0.01 0.00 0.00 0.00 11 6 -0.02 0.03 -0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 12 6 0.04 -0.12 0.03 0.01 -0.02 0.00 0.00 -0.00 0.00 13 1 -0.11 0.56 -0.04 -0.02 0.08 -0.01 -0.01 0.03 -0.00 14 1 -0.17 0.10 -0.19 -0.03 0.02 -0.03 -0.01 0.01 -0.01 15 1 -0.14 -0.22 -0.21 -0.02 -0.03 -0.03 -0.01 -0.01 -0.01 16 1 0.06 -0.24 0.03 0.01 -0.04 0.01 0.00 -0.02 0.00 17 1 0.34 -0.15 0.39 0.05 -0.02 0.06 0.02 -0.01 0.02 18 6 -0.00 0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 -0.02 19 6 0.00 0.00 0.00 0.04 0.03 -0.00 -0.08 -0.08 0.01 20 6 -0.00 -0.00 0.00 -0.01 -0.01 0.01 0.02 0.02 -0.02 21 6 0.00 0.00 0.00 -0.02 -0.01 -0.04 0.04 0.02 0.11 22 6 0.00 0.00 0.00 0.01 0.01 -0.00 -0.03 -0.03 0.01 23 6 0.00 0.00 -0.00 -0.02 -0.03 0.04 0.06 0.07 -0.09 24 1 -0.01 -0.01 0.01 0.08 0.10 -0.18 -0.19 -0.24 0.45 25 1 -0.01 -0.01 -0.00 0.08 0.07 0.00 -0.20 -0.18 -0.01 26 1 -0.00 -0.00 -0.00 0.05 0.03 0.12 -0.12 -0.07 -0.29 27 1 0.00 0.00 -0.01 -0.04 -0.05 0.07 0.10 0.12 -0.18 28 1 0.01 0.01 0.00 -0.16 -0.15 -0.03 0.38 0.35 0.07 29 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 30 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 31 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 32 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 33 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 34 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 35 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 37 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 38 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 39 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 40 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 41 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.01 42 6 0.00 -0.00 0.01 -0.00 0.00 -0.02 -0.00 0.00 -0.01 43 6 -0.01 0.01 0.02 0.05 -0.06 -0.10 0.02 -0.02 -0.04 44 6 0.00 -0.00 -0.00 -0.02 0.03 0.01 -0.01 0.01 0.01 45 6 -0.01 0.01 -0.02 0.04 -0.04 0.10 0.02 -0.02 0.04 46 6 -0.00 0.00 0.00 0.02 -0.02 -0.03 0.01 -0.01 -0.01 47 6 0.01 -0.01 -0.00 -0.08 0.08 0.02 -0.03 0.03 0.01 48 1 -0.06 0.07 -0.01 0.35 -0.39 0.03 0.14 -0.16 0.01 49 1 -0.02 0.02 0.04 0.08 -0.10 -0.19 0.04 -0.04 -0.08 50 1 0.02 -0.02 0.05 -0.11 0.11 -0.28 -0.04 0.05 -0.12 51 1 0.03 -0.04 -0.00 -0.18 0.20 0.01 -0.08 0.08 0.01 52 1 0.03 -0.04 -0.09 -0.17 0.20 0.47 -0.07 0.09 0.20 53 6 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 54 6 -0.01 -0.03 -0.01 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 55 6 0.01 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 56 6 -0.02 0.02 -0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.00 57 6 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 58 6 0.02 0.01 0.02 0.01 0.00 0.01 0.00 0.00 0.00 59 1 -0.10 -0.02 -0.06 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 60 1 -0.02 -0.06 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 61 1 0.05 -0.06 0.02 0.01 -0.01 0.00 0.01 -0.01 0.00 62 1 0.05 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.03 0.13 0.03 0.00 0.02 0.00 0.00 0.01 0.00 64 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 65 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 66 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 67 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 68 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 69 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 70 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 71 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 72 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 73 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 74 1 -0.01 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 157 158 159 A A A Frequencies -- 1372.0421 1376.5759 1376.8451 Red. masses -- 1.5724 1.4444 1.4740 Frc consts -- 1.7440 1.6126 1.6463 IR Inten -- 1.0439 4.0391 0.5738 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.00 0.01 0.01 -0.00 0.00 -0.02 0.00 2 6 0.00 0.03 0.01 -0.01 -0.01 -0.01 -0.00 0.01 0.00 3 6 -0.00 -0.01 -0.01 -0.00 0.01 0.01 0.00 -0.00 -0.00 4 6 -0.01 0.00 -0.00 0.01 0.00 -0.02 0.01 0.00 -0.01 5 6 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.01 0.01 6 6 0.00 -0.01 0.00 -0.01 0.00 -0.00 -0.00 0.02 -0.01 7 6 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 8 6 0.01 -0.01 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 9 6 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 10 6 -0.01 -0.02 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 11 6 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 12 6 -0.01 0.03 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 13 1 0.03 -0.14 0.01 -0.00 0.01 -0.00 -0.00 0.01 -0.00 14 1 0.05 -0.03 0.05 -0.00 0.00 -0.00 -0.01 0.01 -0.01 15 1 0.03 0.05 0.05 -0.00 -0.00 -0.00 0.00 0.00 -0.00 16 1 -0.01 0.05 -0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.00 17 1 -0.08 0.04 -0.10 0.00 -0.00 0.00 -0.01 0.00 -0.01 18 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 19 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 21 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 22 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 23 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 24 1 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.01 0.02 25 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 27 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 28 1 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 29 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 30 8 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 31 6 0.00 -0.00 0.00 -0.01 -0.00 0.04 -0.01 -0.00 0.01 32 6 0.00 -0.00 0.00 0.08 -0.01 0.06 0.02 -0.00 0.02 33 6 -0.00 0.00 -0.00 -0.02 0.00 -0.00 -0.01 0.00 -0.00 34 6 0.00 0.00 -0.00 0.04 0.00 -0.10 0.01 0.00 -0.03 35 6 0.00 -0.00 0.00 0.02 -0.00 0.01 0.01 -0.00 0.00 36 6 -0.00 0.00 0.00 -0.11 0.01 0.01 -0.03 0.00 0.00 37 1 0.01 -0.00 -0.00 0.53 -0.02 -0.12 0.17 -0.01 -0.04 38 1 0.00 -0.00 0.00 0.20 -0.02 0.20 0.07 -0.01 0.07 39 1 -0.00 -0.00 0.01 -0.10 -0.01 0.30 -0.03 -0.00 0.10 40 1 -0.01 0.00 0.00 -0.26 0.01 0.04 -0.08 0.00 0.01 41 1 -0.02 0.00 -0.02 -0.37 0.05 -0.44 -0.11 0.01 -0.14 42 6 0.00 0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 43 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 44 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 45 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 46 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 47 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 48 1 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 49 1 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 50 1 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 51 1 0.01 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 52 1 0.01 -0.01 -0.02 -0.00 0.00 0.01 0.00 -0.00 -0.01 53 6 0.01 -0.03 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 54 6 -0.05 -0.11 -0.04 0.00 0.01 0.00 -0.00 -0.01 -0.00 55 6 0.03 0.02 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 56 6 -0.07 0.09 -0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 57 6 -0.01 -0.03 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 58 6 0.09 0.03 0.06 -0.00 -0.00 -0.00 0.00 0.00 0.00 59 1 -0.46 -0.08 -0.27 0.01 0.00 0.01 -0.02 -0.00 -0.01 60 1 -0.07 -0.23 -0.07 -0.00 0.01 0.00 -0.00 -0.01 -0.00 61 1 0.21 -0.26 0.08 -0.01 0.01 -0.00 0.01 -0.01 0.00 62 1 0.24 0.07 0.14 -0.02 -0.01 -0.01 0.01 0.00 0.01 63 1 0.13 0.55 0.15 -0.01 -0.03 -0.01 0.01 0.02 0.01 64 6 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.04 -0.01 65 6 0.01 -0.00 -0.00 0.03 -0.01 -0.01 -0.09 0.04 0.04 66 6 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.02 0.01 -0.01 67 6 -0.00 0.01 -0.00 -0.00 0.03 -0.01 0.01 -0.11 0.02 68 6 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.02 0.00 0.01 69 6 -0.01 -0.00 0.00 -0.03 -0.01 0.02 0.08 0.04 -0.06 70 1 0.03 0.02 -0.02 0.12 0.09 -0.10 -0.36 -0.28 0.29 71 1 0.01 -0.01 -0.01 0.07 -0.04 -0.03 -0.23 0.11 0.10 72 1 0.00 -0.02 0.00 0.02 -0.10 0.02 -0.05 0.31 -0.06 73 1 -0.00 -0.00 0.00 -0.05 -0.04 0.04 0.18 0.12 -0.14 74 1 -0.03 0.02 0.01 -0.14 0.08 0.06 0.46 -0.27 -0.19 160 161 162 A A A Frequencies -- 1486.7874 1487.5539 1488.0658 Red. masses -- 2.1980 2.1991 2.1992 Frc consts -- 2.8627 2.8671 2.8692 IR Inten -- 2.3464 4.7988 6.1058 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 0.03 0.01 -0.00 0.01 0.00 0.00 0.01 0.01 0.00 3 6 -0.02 0.00 0.02 -0.01 -0.00 0.00 -0.01 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 -0.02 -0.00 0.02 0.02 -0.00 0.00 6 6 -0.00 -0.00 0.00 0.02 -0.00 -0.00 -0.01 0.02 0.01 7 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.06 -0.10 -0.08 8 6 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.10 -0.00 9 6 -0.00 0.00 -0.00 -0.01 0.02 -0.00 0.07 -0.12 0.06 10 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.06 -0.06 11 6 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.08 0.10 -0.07 12 6 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.07 -0.03 0.07 13 1 -0.00 -0.00 -0.00 -0.00 -0.04 -0.00 0.03 0.20 0.06 14 1 -0.01 0.00 -0.01 -0.02 -0.00 -0.02 0.27 -0.05 0.31 15 1 -0.01 -0.01 -0.01 -0.02 -0.04 -0.03 0.24 0.39 0.36 16 1 0.00 -0.01 -0.00 0.01 -0.06 0.00 -0.05 0.43 0.02 17 1 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.11 0.06 0.14 18 6 0.01 0.00 0.02 -0.05 -0.03 -0.13 -0.01 -0.00 -0.01 19 6 0.00 0.01 -0.02 -0.03 -0.04 0.09 -0.01 -0.01 0.01 20 6 -0.02 -0.02 0.01 0.09 0.10 -0.08 0.01 0.01 -0.00 21 6 0.01 0.00 0.01 -0.04 -0.02 -0.09 -0.00 0.00 -0.01 22 6 0.02 0.02 -0.01 -0.10 -0.10 0.06 -0.01 -0.01 0.00 23 6 -0.01 -0.01 -0.00 0.08 0.07 0.01 0.00 0.00 0.01 24 1 0.00 0.01 -0.04 -0.00 -0.04 0.22 0.01 0.01 0.00 25 1 -0.05 -0.04 -0.02 0.30 0.27 0.13 0.03 0.03 0.01 26 1 -0.04 -0.02 -0.09 0.22 0.12 0.55 0.02 0.01 0.04 27 1 0.02 0.03 -0.07 -0.12 -0.18 0.41 -0.00 -0.00 0.02 28 1 -0.02 -0.01 -0.02 0.11 0.08 0.13 0.02 0.02 0.01 29 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 30 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 31 6 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.00 0.00 0.00 32 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 33 6 0.01 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 34 6 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 35 6 -0.01 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 36 6 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.00 -0.00 -0.00 37 1 -0.01 -0.00 0.01 -0.01 0.00 0.01 0.00 0.00 -0.00 38 1 0.01 -0.00 0.02 0.02 -0.00 0.03 -0.00 0.00 -0.01 39 1 -0.01 -0.00 0.03 -0.02 -0.00 0.04 0.00 0.00 -0.01 40 1 -0.02 0.00 0.01 -0.03 0.00 0.01 0.01 -0.00 -0.00 41 1 0.00 -0.00 0.01 0.00 -0.00 0.02 -0.00 0.00 -0.00 42 6 -0.05 0.04 -0.12 -0.01 0.01 -0.02 0.01 -0.00 0.01 43 6 0.07 -0.08 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 44 6 -0.09 0.10 0.06 -0.01 0.01 0.01 0.01 -0.01 -0.00 45 6 -0.03 0.03 -0.08 -0.00 0.00 -0.01 0.00 -0.00 0.01 46 6 0.08 -0.09 -0.09 0.01 -0.01 -0.01 -0.01 0.01 0.00 47 6 -0.02 0.03 0.09 -0.00 0.00 0.01 0.00 -0.01 -0.01 48 1 0.09 -0.10 0.11 0.01 -0.01 0.02 -0.02 0.02 -0.01 49 1 -0.11 0.13 0.42 -0.02 0.02 0.06 0.00 -0.00 -0.02 50 1 0.19 -0.20 0.51 0.03 -0.03 0.07 -0.02 0.02 -0.04 51 1 0.27 -0.29 0.09 0.04 -0.04 0.01 -0.03 0.03 -0.01 52 1 0.00 0.01 0.22 -0.00 0.00 0.03 -0.00 0.01 -0.01 53 6 0.02 -0.03 0.01 0.01 -0.01 0.00 0.03 -0.04 0.01 54 6 -0.03 -0.01 -0.02 -0.01 -0.00 -0.01 -0.03 -0.00 -0.02 55 6 0.03 0.03 0.02 0.01 0.01 0.01 0.03 0.03 0.02 56 6 0.02 -0.02 0.01 0.01 -0.01 0.00 0.02 -0.02 0.01 57 6 -0.02 -0.04 -0.02 -0.01 -0.01 -0.01 -0.03 -0.04 -0.02 58 6 -0.00 0.03 0.01 0.00 0.01 0.00 0.00 0.03 0.01 59 1 -0.03 0.03 -0.01 -0.01 0.01 -0.01 -0.05 0.03 -0.02 60 1 0.02 0.15 0.04 0.01 0.06 0.01 0.02 0.14 0.03 61 1 -0.11 0.14 -0.04 -0.04 0.05 -0.02 -0.11 0.15 -0.04 62 1 -0.10 0.01 -0.06 -0.04 0.00 -0.02 -0.12 0.00 -0.07 63 1 -0.01 0.08 0.01 -0.00 0.03 0.00 -0.01 0.07 0.00 64 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 0.01 65 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 -0.01 66 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.00 0.01 67 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 0.00 68 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.00 -0.01 69 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 0.00 70 1 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.03 -0.01 71 1 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.06 0.04 0.02 72 1 -0.00 0.02 -0.00 0.00 -0.00 0.00 -0.01 0.09 -0.02 73 1 0.01 0.01 -0.01 0.00 -0.00 0.00 0.04 0.04 -0.03 74 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.03 0.00 163 164 165 A A A Frequencies -- 1489.8172 1492.4518 1493.2049 Red. masses -- 2.2363 2.2340 2.2483 Frc consts -- 2.9245 2.9317 2.9535 IR Inten -- 5.2793 7.2161 1.7853 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.03 -0.01 2 6 0.01 0.03 0.01 0.01 0.00 0.00 0.01 -0.01 -0.00 3 6 -0.03 -0.00 -0.01 -0.00 -0.00 -0.01 -0.01 0.01 0.00 4 6 0.00 -0.00 0.00 -0.01 -0.00 0.03 -0.00 -0.00 0.00 5 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 0.01 -0.00 6 6 -0.00 -0.01 -0.00 0.01 -0.00 0.00 -0.01 -0.01 0.00 7 6 0.02 0.03 0.03 -0.00 -0.00 -0.00 0.01 0.01 0.01 8 6 0.01 -0.04 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 9 6 -0.02 0.04 -0.02 0.00 -0.00 0.00 -0.01 0.01 -0.01 10 6 0.01 0.02 0.02 -0.00 -0.00 -0.00 0.00 0.01 0.01 11 6 0.03 -0.04 0.03 -0.00 0.00 -0.00 0.01 -0.01 0.01 12 6 -0.02 0.01 -0.03 0.00 0.00 0.00 -0.01 0.00 -0.01 13 1 -0.01 -0.07 -0.02 0.00 -0.00 0.00 -0.00 -0.01 -0.01 14 1 -0.09 0.02 -0.11 0.02 -0.01 0.02 -0.03 0.01 -0.03 15 1 -0.09 -0.14 -0.13 0.01 0.02 0.02 -0.03 -0.04 -0.04 16 1 0.02 -0.16 -0.01 0.00 0.01 0.00 0.00 -0.04 -0.00 17 1 -0.04 -0.02 -0.05 0.01 -0.00 0.01 -0.02 -0.00 -0.02 18 6 0.01 0.00 0.01 0.00 0.00 0.01 -0.00 -0.00 -0.00 19 6 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 20 6 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.00 22 6 0.01 0.01 -0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 23 6 -0.01 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.01 24 1 0.00 0.00 -0.02 -0.00 0.00 -0.01 0.01 0.01 -0.01 25 1 -0.03 -0.03 -0.01 -0.02 -0.02 -0.01 0.02 0.02 0.00 26 1 -0.02 -0.01 -0.05 -0.02 -0.01 -0.04 0.00 0.00 0.01 27 1 0.01 0.02 -0.04 0.01 0.01 -0.03 0.01 0.01 -0.01 28 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.02 0.02 0.00 29 6 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 30 8 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 31 6 0.00 0.00 -0.00 0.05 0.01 -0.15 0.01 0.00 -0.01 32 6 -0.00 0.00 0.00 -0.11 0.00 0.02 -0.01 0.00 0.00 33 6 0.00 -0.00 0.00 0.15 -0.01 0.05 0.01 -0.00 0.00 34 6 0.00 0.00 -0.00 0.03 0.00 -0.10 0.00 0.00 -0.01 35 6 -0.00 0.00 -0.00 -0.14 0.01 -0.05 -0.01 0.00 -0.00 36 6 0.00 -0.00 0.00 0.06 -0.01 0.09 0.01 -0.00 0.01 37 1 -0.01 0.00 0.00 -0.16 -0.00 0.15 -0.02 0.00 0.01 38 1 0.00 -0.00 0.01 0.22 -0.04 0.37 0.02 -0.00 0.03 39 1 -0.01 -0.00 0.01 -0.20 -0.03 0.58 -0.02 -0.00 0.05 40 1 -0.01 0.00 0.00 -0.40 0.01 0.16 -0.04 0.00 0.01 41 1 -0.00 -0.00 0.00 0.07 -0.02 0.25 0.01 -0.00 0.02 42 6 0.02 -0.01 0.04 0.00 -0.00 0.01 -0.00 0.00 -0.00 43 6 -0.02 0.02 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 44 6 0.03 -0.04 -0.02 0.01 -0.01 -0.00 -0.00 0.00 0.00 45 6 0.01 -0.01 0.03 0.00 -0.00 0.01 -0.00 0.00 -0.00 46 6 -0.03 0.03 0.02 -0.00 0.01 0.00 0.00 -0.00 -0.00 47 6 0.01 -0.02 -0.03 0.00 -0.00 -0.01 0.00 -0.00 0.00 48 1 -0.05 0.06 -0.04 -0.01 0.00 -0.01 -0.00 0.00 0.00 49 1 0.02 -0.03 -0.12 0.01 -0.01 -0.02 -0.01 0.01 0.02 50 1 -0.07 0.07 -0.17 -0.01 0.01 -0.03 0.00 -0.00 0.02 51 1 -0.10 0.11 -0.03 -0.02 0.02 -0.01 0.00 -0.00 0.00 52 1 -0.01 0.01 -0.05 -0.00 -0.00 -0.01 -0.00 0.00 0.01 53 6 0.08 -0.11 0.02 -0.00 0.00 -0.00 -0.02 0.03 -0.01 54 6 -0.08 -0.02 -0.05 0.00 -0.00 0.00 0.02 0.00 0.01 55 6 0.09 0.08 0.06 -0.00 -0.00 -0.00 -0.02 -0.02 -0.02 56 6 0.06 -0.06 0.02 -0.00 0.00 -0.00 -0.01 0.02 -0.00 57 6 -0.08 -0.10 -0.06 0.00 0.00 0.00 0.02 0.02 0.01 58 6 0.01 0.09 0.02 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 59 1 -0.13 0.08 -0.07 0.01 -0.00 0.01 0.04 -0.02 0.02 60 1 0.04 0.41 0.09 0.00 -0.01 0.00 -0.01 -0.09 -0.02 61 1 -0.32 0.41 -0.12 0.01 -0.01 0.00 0.08 -0.10 0.03 62 1 -0.32 0.01 -0.19 0.02 0.00 0.01 0.08 -0.00 0.05 63 1 -0.04 0.20 0.01 0.00 0.00 0.00 0.01 -0.05 -0.00 64 6 0.00 -0.02 0.01 -0.00 0.01 -0.00 0.01 -0.15 0.04 65 6 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.08 0.05 -0.06 66 6 -0.02 -0.00 0.01 0.01 0.00 -0.01 -0.13 -0.00 0.07 67 6 0.00 -0.02 0.00 -0.00 0.01 -0.00 0.01 -0.10 0.02 68 6 0.02 -0.00 -0.01 -0.01 -0.00 0.01 0.13 -0.00 -0.07 69 6 -0.01 0.01 0.00 0.01 -0.00 -0.00 -0.08 0.06 0.03 70 1 0.01 0.03 -0.01 -0.01 -0.02 0.01 0.04 0.17 -0.08 71 1 -0.05 0.04 0.02 0.03 -0.02 -0.01 -0.34 0.26 0.10 72 1 -0.01 0.10 -0.02 0.01 -0.05 0.01 -0.09 0.58 -0.12 73 1 0.04 0.05 -0.04 -0.02 -0.03 0.02 0.23 0.28 -0.20 74 1 -0.02 0.03 0.01 0.01 -0.02 -0.00 -0.17 0.20 0.04 166 167 168 A A A Frequencies -- 1535.7992 1539.1840 1543.9984 Red. masses -- 2.1573 2.1691 2.2576 Frc consts -- 2.9980 3.0277 3.1710 IR Inten -- 15.6870 6.3382 5.5697 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 2 6 -0.05 0.00 -0.00 -0.03 0.01 -0.00 0.01 0.01 0.01 3 6 0.05 0.00 0.01 0.02 0.01 0.01 0.01 -0.01 -0.00 4 6 -0.00 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 5 6 -0.04 0.00 -0.01 0.03 -0.01 0.01 -0.02 -0.02 0.01 6 6 0.04 0.00 0.00 -0.04 -0.01 0.00 -0.02 0.03 -0.02 7 6 0.02 -0.04 0.02 -0.03 0.05 -0.03 0.05 -0.08 0.05 8 6 -0.04 0.00 -0.05 0.04 -0.00 0.05 -0.05 -0.01 -0.06 9 6 0.00 0.06 0.01 0.00 -0.07 -0.01 -0.01 0.10 0.01 10 6 0.02 -0.03 0.02 -0.02 0.04 -0.02 0.04 -0.05 0.03 11 6 -0.04 0.00 -0.05 0.05 -0.01 0.06 -0.07 0.01 -0.08 12 6 0.00 0.05 0.01 -0.00 -0.06 -0.01 0.00 0.08 0.02 13 1 0.06 -0.19 0.04 -0.07 0.21 -0.05 0.09 -0.29 0.06 14 1 0.13 -0.09 0.14 -0.15 0.10 -0.16 0.20 -0.13 0.21 15 1 0.03 -0.03 0.04 -0.04 0.03 -0.04 0.04 -0.07 0.03 16 1 0.06 -0.18 0.04 -0.07 0.21 -0.04 0.09 -0.30 0.05 17 1 0.13 -0.09 0.15 -0.15 0.10 -0.17 0.19 -0.13 0.21 18 6 -0.03 -0.03 0.03 0.04 0.05 -0.04 0.06 0.06 -0.04 19 6 0.04 0.04 0.02 -0.05 -0.04 -0.03 -0.05 -0.05 -0.04 20 6 0.01 0.02 -0.06 -0.01 -0.02 0.08 -0.02 -0.03 0.09 21 6 -0.03 -0.03 0.02 0.03 0.04 -0.03 0.04 0.04 -0.03 22 6 0.05 0.04 0.02 -0.06 -0.05 -0.03 -0.07 -0.06 -0.03 23 6 0.00 0.01 -0.06 -0.00 -0.01 0.07 -0.01 -0.02 0.08 24 1 -0.09 -0.11 0.14 0.12 0.14 -0.18 0.14 0.15 -0.21 25 1 -0.16 -0.15 -0.00 0.20 0.19 0.00 0.22 0.21 0.00 26 1 -0.04 -0.04 0.00 0.05 0.05 -0.01 0.05 0.05 -0.03 27 1 -0.09 -0.11 0.14 0.12 0.14 -0.18 0.13 0.16 -0.23 28 1 -0.17 -0.16 -0.00 0.21 0.20 0.00 0.22 0.21 -0.01 29 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 30 8 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 31 6 0.00 -0.00 0.00 0.01 0.00 -0.00 0.01 -0.00 0.00 32 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 33 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.01 34 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.01 35 6 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.01 36 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.01 37 1 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.05 -0.00 -0.00 38 1 0.00 -0.00 0.00 0.01 -0.00 0.02 0.03 -0.00 0.03 39 1 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.00 40 1 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.05 -0.00 -0.00 41 1 0.00 -0.00 0.00 0.02 -0.00 0.02 0.04 -0.00 0.03 42 6 0.04 -0.05 -0.04 0.04 -0.05 -0.04 -0.02 0.02 0.01 43 6 -0.01 0.01 0.08 -0.00 0.01 0.07 0.00 -0.00 -0.02 44 6 -0.06 0.07 -0.03 -0.06 0.06 -0.02 0.02 -0.02 0.01 45 6 0.03 -0.04 -0.03 0.03 -0.04 -0.03 -0.01 0.01 0.01 46 6 -0.01 0.01 0.09 -0.01 0.02 0.08 0.01 -0.01 -0.03 47 6 -0.05 0.06 -0.03 -0.05 0.05 -0.03 0.01 -0.01 0.01 48 1 0.21 -0.24 -0.02 0.19 -0.22 -0.03 -0.06 0.06 0.01 49 1 0.12 -0.14 -0.22 0.11 -0.13 -0.21 -0.03 0.04 0.07 50 1 0.05 -0.06 -0.02 0.05 -0.05 -0.02 -0.01 0.01 0.01 51 1 0.20 -0.23 -0.02 0.19 -0.21 -0.02 -0.06 0.06 0.01 52 1 0.12 -0.14 -0.22 0.11 -0.13 -0.20 -0.04 0.04 0.07 53 6 -0.02 -0.04 -0.02 -0.01 -0.02 -0.01 -0.03 -0.03 -0.02 54 6 -0.01 0.05 0.00 -0.01 0.03 0.00 -0.00 0.04 0.00 55 6 0.05 -0.00 0.03 0.03 -0.00 0.02 0.04 -0.00 0.02 56 6 -0.02 -0.03 -0.02 -0.01 -0.02 -0.01 -0.02 -0.02 -0.01 57 6 -0.01 0.05 0.00 -0.01 0.03 0.00 0.00 0.04 0.01 58 6 0.05 -0.00 0.03 0.03 -0.00 0.02 0.03 -0.01 0.02 59 1 -0.18 -0.05 -0.11 -0.12 -0.03 -0.07 -0.10 -0.04 -0.07 60 1 -0.07 -0.15 -0.06 -0.04 -0.09 -0.04 -0.04 -0.12 -0.04 61 1 -0.05 -0.00 -0.03 -0.03 0.00 -0.02 -0.02 -0.02 -0.02 62 1 -0.18 -0.05 -0.11 -0.11 -0.03 -0.07 -0.11 -0.04 -0.07 63 1 -0.07 -0.16 -0.07 -0.04 -0.09 -0.04 -0.05 -0.12 -0.04 64 6 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 65 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 66 6 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 67 6 0.00 -0.01 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 68 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 69 6 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 70 1 0.02 0.02 -0.02 0.00 -0.00 -0.00 0.02 0.01 -0.02 71 1 -0.00 0.01 -0.00 0.01 -0.00 -0.00 0.03 -0.01 -0.01 72 1 -0.00 0.03 -0.01 0.00 -0.01 0.00 0.01 -0.00 -0.00 73 1 0.01 0.02 -0.01 0.00 -0.00 -0.00 0.02 0.01 -0.02 74 1 -0.01 0.01 0.00 0.01 -0.01 -0.01 0.03 -0.01 -0.01 169 170 171 A A A Frequencies -- 1545.6565 1549.3195 1550.8746 Red. masses -- 2.2122 2.1964 2.1720 Frc consts -- 3.1139 3.1063 3.0780 IR Inten -- 25.1958 11.6128 12.7336 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 -0.04 -0.00 0.02 2 6 0.01 0.03 0.02 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 3 6 0.03 -0.02 -0.01 -0.00 0.01 0.01 -0.00 -0.00 -0.00 4 6 0.00 -0.00 0.00 0.04 -0.00 0.01 0.01 -0.00 0.00 5 6 0.01 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 6 6 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 -0.00 7 6 -0.02 0.03 -0.02 0.01 -0.02 0.01 -0.00 0.00 -0.00 8 6 0.02 0.00 0.03 -0.01 -0.00 -0.01 0.00 0.00 0.00 9 6 0.00 -0.04 -0.00 -0.00 0.02 0.00 0.00 -0.01 -0.00 10 6 -0.01 0.02 -0.01 0.01 -0.01 0.01 -0.00 0.00 -0.00 11 6 0.03 -0.00 0.03 -0.01 0.00 -0.02 0.00 -0.00 0.01 12 6 -0.00 -0.03 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 13 1 -0.04 0.11 -0.02 0.02 -0.05 0.01 -0.01 0.02 -0.00 14 1 -0.08 0.05 -0.09 0.04 -0.03 0.04 -0.01 0.01 -0.01 15 1 -0.02 0.03 -0.01 0.01 -0.01 0.01 -0.00 0.01 -0.00 16 1 -0.04 0.12 -0.02 0.02 -0.06 0.01 -0.01 0.02 -0.00 17 1 -0.08 0.06 -0.09 0.04 -0.03 0.04 -0.01 0.01 -0.01 18 6 -0.01 -0.02 0.01 0.01 0.01 -0.01 -0.00 -0.00 0.00 19 6 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 20 6 0.01 0.01 -0.02 -0.00 -0.01 0.02 0.00 0.00 -0.00 21 6 -0.01 -0.01 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.00 22 6 0.02 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 23 6 0.00 0.00 -0.02 -0.00 -0.00 0.01 -0.00 0.00 -0.00 24 1 -0.03 -0.03 0.05 0.03 0.03 -0.04 -0.00 -0.00 0.01 25 1 -0.05 -0.04 0.00 0.04 0.04 0.00 -0.01 -0.01 -0.00 26 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.00 -0.00 -0.00 27 1 -0.03 -0.03 0.05 0.02 0.03 -0.04 -0.00 -0.01 0.01 28 1 -0.05 -0.04 0.00 0.04 0.04 -0.00 -0.01 -0.01 0.00 29 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 30 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 -0.03 0.00 -0.01 -0.12 0.01 -0.04 -0.02 0.00 -0.01 32 6 0.01 -0.00 0.03 0.03 -0.01 0.10 0.01 -0.00 0.02 33 6 0.03 -0.00 -0.01 0.13 -0.00 -0.06 0.03 -0.00 -0.01 34 6 -0.02 0.00 -0.01 -0.09 0.01 -0.04 -0.02 0.00 -0.01 35 6 0.02 -0.00 0.04 0.07 -0.01 0.13 0.01 -0.00 0.03 36 6 0.03 -0.00 -0.02 0.09 -0.00 -0.06 0.02 -0.00 -0.01 37 1 -0.13 0.01 0.01 -0.44 0.02 0.02 -0.09 0.00 0.00 38 1 -0.09 0.01 -0.08 -0.33 0.04 -0.30 -0.06 0.01 -0.06 39 1 -0.03 0.00 0.00 -0.12 0.01 -0.02 -0.02 0.00 -0.00 40 1 -0.12 0.01 0.01 -0.44 0.02 0.04 -0.08 0.00 0.01 41 1 -0.09 0.01 -0.08 -0.33 0.04 -0.29 -0.06 0.01 -0.05 42 6 -0.04 0.05 0.03 0.01 -0.01 -0.01 -0.00 0.00 0.00 43 6 0.00 -0.01 -0.05 -0.00 0.00 0.02 -0.00 0.00 -0.00 44 6 0.04 -0.05 0.02 -0.01 0.01 -0.01 0.00 -0.00 -0.00 45 6 -0.03 0.03 0.02 0.01 -0.01 -0.01 -0.00 0.00 0.00 46 6 0.01 -0.02 -0.06 -0.00 0.01 0.02 0.00 -0.00 -0.00 47 6 0.03 -0.03 0.02 -0.01 0.01 -0.01 0.00 -0.00 0.00 48 1 -0.13 0.14 0.02 0.04 -0.04 -0.01 -0.00 0.00 -0.00 49 1 -0.08 0.09 0.16 0.02 -0.03 -0.05 -0.00 0.00 0.00 50 1 -0.03 0.03 0.04 0.01 -0.01 -0.01 -0.00 0.00 -0.00 51 1 -0.13 0.15 0.02 0.04 -0.04 -0.00 -0.00 0.00 -0.00 52 1 -0.08 0.09 0.15 0.02 -0.03 -0.04 -0.00 0.00 0.00 53 6 -0.07 -0.08 -0.05 0.02 0.02 0.01 0.00 0.00 0.00 54 6 -0.01 0.10 0.01 0.00 -0.02 -0.00 0.00 -0.00 0.00 55 6 0.11 -0.01 0.06 -0.02 0.00 -0.01 -0.00 -0.00 -0.00 56 6 -0.05 -0.05 -0.04 0.01 0.01 0.01 -0.00 0.00 0.00 57 6 0.00 0.11 0.02 -0.00 -0.02 -0.00 0.00 -0.00 -0.00 58 6 0.09 -0.02 0.05 -0.02 0.00 -0.01 -0.00 0.00 -0.00 59 1 -0.32 -0.11 -0.19 0.07 0.02 0.04 0.01 0.00 0.00 60 1 -0.12 -0.32 -0.12 0.03 0.07 0.03 0.00 0.00 0.00 61 1 -0.06 -0.06 -0.05 0.01 0.01 0.01 0.00 -0.00 0.00 62 1 -0.31 -0.10 -0.19 0.06 0.02 0.04 0.01 0.00 0.00 63 1 -0.14 -0.33 -0.12 0.03 0.07 0.02 0.00 0.00 0.00 64 6 -0.01 0.00 0.00 -0.02 0.00 0.01 0.12 -0.00 -0.06 65 6 0.00 -0.01 -0.00 0.01 -0.02 -0.00 -0.07 0.09 0.01 66 6 0.00 0.01 -0.00 0.01 0.02 -0.01 -0.08 -0.09 0.07 67 6 -0.00 0.00 0.00 -0.02 0.00 0.01 0.09 -0.02 -0.04 68 6 0.01 -0.01 -0.00 0.02 -0.02 -0.00 -0.11 0.11 0.03 69 6 0.00 0.01 -0.00 0.01 0.02 -0.01 -0.05 -0.10 0.06 70 1 -0.02 -0.01 0.02 -0.06 -0.03 0.05 0.36 0.19 -0.26 71 1 -0.02 0.01 0.01 -0.07 0.03 0.03 0.39 -0.15 -0.17 72 1 -0.01 -0.00 0.00 -0.02 -0.01 0.01 0.10 0.05 -0.07 73 1 -0.02 -0.01 0.01 -0.06 -0.03 0.04 0.34 0.20 -0.24 74 1 -0.02 0.01 0.01 -0.07 0.03 0.03 0.38 -0.14 -0.18 172 173 174 A A A Frequencies -- 1620.0554 1628.8017 1631.0484 Red. masses -- 6.8550 5.4437 5.1924 Frc consts -- 10.6002 8.5090 8.1387 IR Inten -- 4.7506 0.3367 1.7238 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 2 6 -0.33 -0.04 -0.04 0.06 0.01 0.00 -0.00 -0.01 -0.00 3 6 0.33 -0.07 -0.04 -0.06 0.01 0.01 0.02 -0.00 0.01 4 6 -0.01 0.03 0.00 0.02 0.00 0.00 -0.00 0.00 -0.00 5 6 -0.19 -0.03 0.02 -0.16 -0.01 0.02 0.01 0.00 -0.01 6 6 0.18 -0.05 0.03 0.15 -0.04 0.01 -0.02 -0.00 -0.00 7 6 -0.01 0.06 0.01 0.03 0.11 0.07 0.03 0.04 0.04 8 6 -0.03 0.01 -0.03 -0.07 -0.01 -0.09 -0.03 -0.01 -0.03 9 6 0.02 0.00 0.03 0.04 0.07 0.06 0.01 0.05 0.02 10 6 -0.04 -0.04 -0.06 -0.09 -0.13 -0.13 -0.03 -0.06 -0.05 11 6 0.04 0.01 0.05 0.08 0.04 0.10 0.02 0.02 0.03 12 6 -0.01 -0.03 -0.02 -0.02 -0.10 -0.04 -0.00 -0.05 -0.01 13 1 -0.04 0.07 -0.02 -0.08 0.15 -0.06 -0.03 0.06 -0.02 14 1 -0.05 0.06 -0.05 -0.07 0.12 -0.06 -0.01 0.05 -0.01 15 1 0.04 0.10 0.07 0.12 0.22 0.18 0.05 0.08 0.08 16 1 0.02 0.04 0.03 0.07 -0.02 0.08 0.03 -0.04 0.03 17 1 0.03 -0.02 0.04 0.10 -0.10 0.12 0.04 -0.04 0.03 18 6 0.02 0.02 -0.05 -0.02 -0.01 -0.13 0.03 0.01 0.08 19 6 0.04 0.03 0.00 0.09 0.07 0.05 -0.04 -0.04 -0.04 20 6 -0.03 -0.03 -0.01 -0.04 -0.02 -0.10 0.01 0.00 0.07 21 6 0.04 0.03 0.06 0.09 0.06 0.19 -0.05 -0.03 -0.12 22 6 -0.05 -0.04 -0.03 -0.09 -0.07 -0.09 0.04 0.03 0.06 23 6 0.01 0.01 0.03 0.01 -0.01 0.11 0.00 0.01 -0.07 24 1 0.05 0.04 -0.04 0.11 0.11 -0.10 -0.06 -0.07 0.06 25 1 0.07 0.07 -0.02 0.10 0.11 -0.08 -0.04 -0.05 0.05 26 1 -0.02 -0.01 -0.12 -0.10 -0.05 -0.30 0.07 0.04 0.18 27 1 -0.01 0.00 -0.07 -0.08 -0.07 -0.04 0.06 0.06 -0.01 28 1 -0.04 -0.04 -0.01 -0.13 -0.13 0.02 0.08 0.07 -0.02 29 6 0.00 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 30 8 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 31 6 -0.00 -0.01 0.01 0.01 -0.00 -0.03 0.00 -0.00 0.00 32 6 -0.00 0.00 -0.01 0.01 -0.00 0.03 -0.00 0.00 -0.00 33 6 -0.00 0.00 0.01 0.02 0.00 -0.03 -0.00 -0.00 0.00 34 6 0.00 0.00 -0.02 -0.02 -0.00 0.06 0.00 0.00 -0.00 35 6 -0.00 -0.00 0.01 0.00 0.00 -0.04 0.00 -0.00 0.00 36 6 0.01 0.00 -0.00 -0.02 0.00 0.02 0.00 0.00 -0.00 37 1 -0.01 -0.00 -0.00 0.05 -0.00 0.01 -0.00 -0.00 -0.00 38 1 -0.01 -0.00 0.00 0.04 -0.00 0.00 -0.00 0.00 -0.00 39 1 -0.01 -0.00 0.02 0.03 0.00 -0.09 -0.00 -0.00 0.01 40 1 0.00 -0.00 0.01 -0.02 0.00 -0.03 0.00 -0.00 0.00 41 1 0.01 -0.01 0.01 -0.05 0.00 -0.03 0.00 -0.00 0.00 42 6 -0.03 0.02 0.10 -0.02 0.02 -0.08 -0.06 0.06 -0.16 43 6 -0.01 0.02 -0.06 0.00 0.00 0.07 -0.01 0.01 0.15 44 6 0.08 -0.09 0.05 -0.05 0.05 -0.06 -0.07 0.07 -0.11 45 6 -0.07 0.08 -0.11 0.05 -0.05 0.12 0.09 -0.09 0.24 46 6 0.05 -0.05 0.02 -0.02 0.02 -0.07 -0.02 0.02 -0.16 47 6 -0.06 0.07 -0.01 0.05 -0.05 0.03 0.08 -0.09 0.08 48 1 0.07 -0.09 0.00 -0.08 0.09 0.03 -0.14 0.16 0.07 49 1 0.02 -0.02 0.10 -0.05 0.06 0.00 -0.12 0.13 0.05 50 1 0.05 -0.05 0.22 -0.07 0.07 -0.19 -0.14 0.14 -0.34 51 1 -0.11 0.12 0.05 0.05 -0.06 -0.06 0.07 -0.08 -0.12 52 1 -0.09 0.08 0.09 0.06 -0.07 -0.08 0.11 -0.13 -0.15 53 6 0.01 0.12 0.01 0.04 -0.07 0.01 -0.08 0.11 -0.03 54 6 0.01 -0.11 -0.01 -0.01 0.06 0.00 0.02 -0.11 -0.01 55 6 -0.10 0.06 -0.05 0.05 -0.04 0.03 -0.09 0.07 -0.04 56 6 0.13 -0.14 0.05 -0.08 0.09 -0.03 0.12 -0.16 0.05 57 6 -0.06 0.06 -0.02 0.03 -0.06 0.01 -0.05 0.11 -0.01 58 6 0.08 -0.01 0.04 -0.06 0.02 -0.03 0.09 -0.04 0.05 59 1 -0.11 -0.04 -0.07 0.09 0.05 0.05 -0.14 -0.09 -0.09 60 1 -0.08 0.03 -0.04 0.06 0.02 0.04 -0.11 -0.06 -0.07 61 1 -0.17 0.25 -0.06 0.11 -0.14 0.04 -0.19 0.23 -0.07 62 1 0.07 0.11 0.06 -0.03 -0.07 -0.03 0.05 0.11 0.04 63 1 0.11 0.21 0.07 -0.06 -0.10 -0.04 0.09 0.14 0.07 64 6 -0.01 0.04 -0.01 -0.00 0.02 -0.00 -0.00 0.00 -0.00 65 6 0.04 -0.04 -0.01 0.01 -0.02 -0.00 0.00 -0.00 -0.00 66 6 0.00 0.06 -0.02 0.00 0.02 -0.01 0.00 0.00 -0.00 67 6 0.01 -0.10 0.02 0.00 -0.04 0.01 0.00 -0.00 0.00 68 6 -0.02 0.05 -0.01 -0.00 0.02 -0.00 -0.00 0.00 -0.00 69 6 -0.02 -0.04 0.02 -0.01 -0.01 0.01 -0.00 -0.00 0.00 70 1 0.07 0.03 -0.05 0.03 0.01 -0.02 0.00 0.00 -0.00 71 1 0.04 0.03 -0.03 0.01 0.01 -0.01 0.00 0.00 -0.00 72 1 -0.02 0.16 -0.03 -0.01 0.06 -0.01 -0.00 0.01 -0.00 73 1 -0.05 0.02 0.02 -0.03 0.00 0.01 -0.00 0.00 0.00 74 1 -0.10 0.04 0.05 -0.04 0.01 0.02 -0.00 -0.00 0.00 175 176 177 A A A Frequencies -- 1631.8667 1635.9716 1636.7206 Red. masses -- 5.2106 5.6927 5.3254 Frc consts -- 8.1753 8.9767 8.4052 IR Inten -- 5.3345 2.0338 1.1074 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 -0.01 -0.00 -0.00 2 6 -0.01 -0.01 -0.00 0.13 0.00 0.02 0.02 0.00 0.00 3 6 0.02 -0.00 0.01 -0.12 0.03 0.01 -0.02 0.00 -0.00 4 6 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.03 5 6 0.00 -0.01 0.01 0.11 0.02 -0.00 -0.04 -0.00 -0.00 6 6 0.01 0.01 0.00 -0.10 0.02 -0.02 0.05 -0.01 0.01 7 6 -0.08 -0.12 -0.11 0.05 0.05 0.06 -0.02 -0.02 -0.03 8 6 0.08 0.03 0.11 -0.03 -0.02 -0.04 0.01 0.01 0.02 9 6 -0.04 -0.13 -0.07 0.01 0.08 0.03 -0.00 -0.04 -0.01 10 6 0.11 0.18 0.16 -0.05 -0.09 -0.07 0.02 0.04 0.03 11 6 -0.08 -0.07 -0.10 0.03 0.04 0.04 -0.01 -0.02 -0.01 12 6 0.01 0.14 0.04 -0.00 -0.07 -0.02 0.00 0.03 0.01 13 1 0.08 -0.18 0.07 -0.04 0.09 -0.03 0.01 -0.04 0.01 14 1 0.05 -0.15 0.03 -0.01 0.06 -0.00 0.00 -0.03 -0.00 15 1 -0.16 -0.25 -0.24 0.08 0.10 0.11 -0.03 -0.04 -0.05 16 1 -0.10 0.10 -0.10 0.05 -0.08 0.05 -0.02 0.04 -0.02 17 1 -0.12 0.14 -0.13 0.05 -0.07 0.04 -0.02 0.03 -0.02 18 6 -0.05 -0.03 -0.14 -0.05 -0.03 -0.08 0.02 0.01 0.04 19 6 0.07 0.06 0.07 0.03 0.02 0.05 -0.01 -0.01 -0.02 20 6 -0.02 0.00 -0.13 0.00 0.02 -0.10 -0.00 -0.01 0.04 21 6 0.08 0.05 0.21 0.04 0.02 0.13 -0.02 -0.01 -0.06 22 6 -0.06 -0.05 -0.10 -0.02 -0.01 -0.06 0.01 0.01 0.03 23 6 -0.01 -0.02 0.12 -0.01 -0.02 0.08 0.00 0.01 -0.04 24 1 0.10 0.12 -0.11 0.06 0.07 -0.07 -0.03 -0.03 0.03 25 1 0.07 0.08 -0.09 0.01 0.02 -0.06 -0.01 -0.01 0.03 26 1 -0.12 -0.07 -0.30 -0.08 -0.05 -0.16 0.04 0.02 0.07 27 1 -0.10 -0.10 0.02 -0.08 -0.08 0.06 0.03 0.03 -0.02 28 1 -0.13 -0.13 0.05 -0.07 -0.07 0.04 0.03 0.03 -0.02 29 6 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 30 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 0.00 -0.00 -0.00 0.01 0.01 -0.03 0.07 0.01 -0.24 32 6 -0.00 -0.00 0.00 0.01 -0.00 0.02 0.05 -0.01 0.20 33 6 0.00 -0.00 -0.00 0.01 0.00 -0.02 0.12 0.00 -0.17 34 6 -0.00 -0.00 0.00 -0.01 -0.00 0.04 -0.12 -0.01 0.34 35 6 0.00 0.00 -0.00 0.00 0.00 -0.02 0.00 0.01 -0.21 36 6 -0.00 -0.00 0.00 -0.02 -0.00 0.01 -0.14 -0.00 0.13 37 1 0.00 0.00 0.00 0.03 0.00 0.01 0.29 -0.02 0.05 38 1 0.00 -0.00 -0.00 0.03 -0.00 0.00 0.23 -0.01 0.01 39 1 0.00 0.00 -0.00 0.02 0.00 -0.05 0.17 0.02 -0.49 40 1 -0.00 0.00 -0.00 -0.02 0.00 -0.01 -0.19 0.02 -0.13 41 1 0.00 0.00 0.00 -0.03 0.01 -0.02 -0.29 0.02 -0.16 42 6 -0.03 0.03 -0.07 0.05 -0.04 0.07 0.01 -0.01 0.02 43 6 -0.00 0.01 0.07 0.01 -0.02 -0.08 0.00 -0.00 -0.02 44 6 -0.03 0.03 -0.05 0.01 -0.01 0.05 0.00 -0.00 0.01 45 6 0.04 -0.04 0.11 -0.03 0.03 -0.11 -0.01 0.01 -0.02 46 6 -0.01 0.01 -0.07 -0.01 0.01 0.10 -0.00 0.00 0.02 47 6 0.04 -0.04 0.03 -0.02 0.02 -0.05 -0.01 0.01 -0.01 48 1 -0.06 0.07 0.03 0.05 -0.06 -0.05 0.01 -0.01 -0.01 49 1 -0.05 0.06 0.02 0.06 -0.07 -0.07 0.01 -0.01 -0.01 50 1 -0.06 0.06 -0.15 0.07 -0.07 0.13 0.01 -0.01 0.03 51 1 0.03 -0.03 -0.06 0.00 0.00 0.06 -0.00 0.00 0.01 52 1 0.05 -0.06 -0.07 -0.04 0.06 0.08 -0.01 0.01 0.02 53 6 -0.04 0.05 -0.01 -0.11 0.09 -0.04 -0.02 0.01 -0.01 54 6 0.01 -0.05 -0.00 0.02 -0.10 -0.00 0.00 -0.01 -0.00 55 6 -0.04 0.03 -0.02 -0.08 0.06 -0.04 -0.01 0.01 -0.00 56 6 0.05 -0.07 0.02 0.11 -0.15 0.04 0.02 -0.02 0.01 57 6 -0.02 0.05 -0.00 -0.04 0.11 -0.01 -0.01 0.02 -0.00 58 6 0.04 -0.02 0.02 0.09 -0.04 0.04 0.01 -0.01 0.01 59 1 -0.07 -0.04 -0.04 -0.13 -0.09 -0.08 -0.02 -0.01 -0.01 60 1 -0.05 -0.03 -0.03 -0.10 -0.07 -0.07 -0.01 -0.01 -0.01 61 1 -0.08 0.10 -0.03 -0.17 0.20 -0.07 -0.02 0.03 -0.01 62 1 0.02 0.05 0.02 0.04 0.10 0.04 0.00 0.01 0.00 63 1 0.04 0.06 0.03 0.08 0.10 0.06 0.01 0.01 0.01 64 6 0.00 0.00 -0.00 0.03 -0.13 0.02 -0.00 0.02 -0.00 65 6 -0.00 -0.00 0.00 -0.07 0.09 0.01 0.01 -0.02 -0.00 66 6 0.00 0.00 -0.00 -0.02 -0.12 0.05 0.00 0.02 -0.01 67 6 -0.00 -0.00 0.00 -0.02 0.20 -0.05 0.01 -0.03 0.01 68 6 0.00 0.00 -0.00 0.04 -0.10 0.01 -0.01 0.02 -0.00 69 6 -0.00 -0.00 0.00 0.04 0.09 -0.05 -0.00 -0.01 0.01 70 1 0.00 0.00 -0.00 -0.14 -0.04 0.09 0.02 0.00 -0.01 71 1 -0.00 0.00 0.00 -0.08 -0.05 0.06 0.02 0.01 -0.01 72 1 -0.00 0.00 -0.00 0.05 -0.29 0.06 -0.01 0.05 -0.01 73 1 -0.00 -0.00 0.00 0.13 -0.03 -0.06 -0.02 0.01 0.01 74 1 -0.00 0.00 -0.00 0.19 -0.04 -0.09 -0.03 0.01 0.02 178 179 180 A A A Frequencies -- 1643.6839 1652.4392 1658.2595 Red. masses -- 6.1173 7.0412 5.4954 Frc consts -- 9.7375 11.3279 8.9034 IR Inten -- 1.2119 2.1657 4.2511 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.00 0.05 -0.01 0.01 -0.00 -0.00 0.00 2 6 -0.20 -0.01 -0.02 -0.19 -0.00 -0.02 0.04 0.02 0.01 3 6 0.19 -0.04 -0.01 0.18 -0.03 -0.00 -0.03 0.01 0.01 4 6 -0.01 0.01 0.00 -0.05 -0.00 0.01 0.00 -0.00 0.00 5 6 -0.08 -0.01 0.00 0.28 0.01 0.00 0.02 -0.00 -0.00 6 6 0.09 -0.02 0.02 -0.27 0.04 -0.03 -0.03 0.02 -0.01 7 6 -0.02 -0.01 -0.02 0.03 0.06 0.02 0.05 -0.06 0.05 8 6 0.00 0.02 0.00 0.05 -0.09 0.04 -0.07 0.07 -0.08 9 6 0.00 -0.04 -0.00 -0.04 0.16 -0.02 0.05 -0.10 0.04 10 6 0.01 0.03 0.01 0.01 -0.09 -0.01 -0.03 0.04 -0.03 11 6 0.01 -0.02 0.00 -0.06 0.08 -0.05 0.07 -0.06 0.08 12 6 -0.00 0.03 -0.00 0.04 -0.14 0.03 -0.05 0.11 -0.04 13 1 0.00 -0.03 0.01 -0.01 0.17 -0.01 0.01 -0.16 -0.02 14 1 -0.02 -0.01 -0.02 0.10 0.01 0.12 -0.10 0.02 -0.12 15 1 -0.03 -0.02 -0.03 0.07 -0.01 0.08 -0.03 0.05 -0.03 16 1 -0.02 0.05 -0.01 0.04 -0.21 0.01 -0.01 0.15 0.02 17 1 -0.00 0.02 0.00 -0.06 -0.04 -0.09 0.10 -0.02 0.13 18 6 0.02 0.01 0.03 -0.01 0.02 -0.08 0.01 0.01 -0.01 19 6 0.00 0.00 -0.02 -0.09 -0.09 0.06 -0.02 -0.02 0.01 20 6 -0.01 -0.02 0.04 0.09 0.10 -0.15 0.02 0.02 -0.02 21 6 -0.00 0.00 -0.04 -0.03 -0.04 0.09 -0.01 -0.01 0.01 22 6 -0.01 -0.01 0.02 0.10 0.10 -0.05 0.02 0.02 -0.01 23 6 0.01 0.02 -0.03 -0.08 -0.09 0.13 -0.02 -0.02 0.02 24 1 -0.02 -0.03 0.03 0.06 0.10 -0.18 0.01 0.02 -0.04 25 1 0.01 0.01 0.03 -0.13 -0.11 -0.09 -0.03 -0.03 -0.01 26 1 0.03 0.02 0.04 -0.09 -0.08 -0.03 -0.01 -0.01 0.01 27 1 0.03 0.03 -0.04 -0.09 -0.11 0.22 -0.01 -0.02 0.04 28 1 0.01 0.01 -0.02 0.10 0.09 0.10 0.03 0.03 0.02 29 6 -0.00 0.01 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 30 8 0.00 -0.00 0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 31 6 0.01 -0.01 -0.02 0.03 0.00 -0.06 -0.00 0.00 -0.00 32 6 0.00 -0.00 0.02 -0.00 -0.00 0.04 0.00 -0.00 0.00 33 6 0.01 0.00 -0.01 0.04 -0.00 -0.03 -0.00 0.00 -0.00 34 6 -0.01 -0.00 0.03 -0.03 -0.00 0.06 0.00 -0.00 0.00 35 6 0.00 0.00 -0.02 0.01 0.00 -0.04 -0.00 0.00 -0.00 36 6 -0.01 0.00 0.01 -0.03 -0.00 0.03 0.00 -0.00 0.00 37 1 0.02 -0.00 0.01 0.05 -0.00 0.01 -0.00 0.00 0.00 38 1 0.02 -0.00 0.00 0.04 -0.00 -0.00 0.00 -0.00 0.00 39 1 0.01 0.00 -0.04 0.02 0.00 -0.08 0.00 -0.00 -0.00 40 1 -0.02 0.00 -0.01 -0.06 0.00 -0.02 0.00 -0.00 -0.00 41 1 -0.02 -0.00 -0.01 -0.04 0.00 -0.00 -0.00 0.00 -0.00 42 6 -0.04 0.03 -0.05 -0.00 -0.01 -0.05 0.05 -0.06 -0.04 43 6 -0.02 0.03 0.07 -0.05 0.06 0.09 -0.06 0.06 0.08 44 6 0.02 -0.03 -0.04 0.06 -0.07 -0.04 0.07 -0.08 -0.02 45 6 0.00 -0.00 0.08 -0.02 0.03 0.06 -0.03 0.04 0.02 46 6 0.03 -0.03 -0.09 0.05 -0.06 -0.11 0.05 -0.06 -0.08 47 6 -0.01 0.01 0.04 -0.06 0.06 0.05 -0.08 0.09 0.03 48 1 -0.00 -0.00 0.05 0.06 -0.08 0.06 0.11 -0.12 0.04 49 1 -0.05 0.06 0.10 -0.05 0.06 0.16 -0.03 0.03 0.13 50 1 -0.05 0.06 -0.06 -0.06 0.06 -0.01 -0.03 0.04 0.03 51 1 -0.04 0.04 -0.05 -0.08 0.09 -0.05 -0.09 0.10 -0.03 52 1 0.03 -0.04 -0.08 0.03 -0.05 -0.13 0.03 -0.04 -0.14 53 6 0.09 -0.04 0.04 0.07 -0.02 0.03 -0.11 -0.10 -0.07 54 6 -0.02 0.05 -0.00 -0.02 0.02 -0.00 0.11 0.19 0.09 55 6 0.04 -0.03 0.02 0.03 -0.02 0.02 -0.18 -0.09 -0.12 56 6 -0.06 0.08 -0.02 -0.04 0.05 -0.01 0.08 0.07 0.05 57 6 0.02 -0.07 0.00 0.01 -0.04 0.00 -0.10 -0.18 -0.09 58 6 -0.05 0.03 -0.02 -0.04 0.02 -0.02 0.18 0.10 0.12 59 1 0.08 0.06 0.05 0.06 0.04 0.03 -0.28 0.01 -0.15 60 1 0.06 0.05 0.04 0.03 0.03 0.02 0.01 0.28 0.05 61 1 0.09 -0.10 0.03 0.05 -0.06 0.02 0.08 0.09 0.06 62 1 -0.02 -0.05 -0.02 -0.03 -0.03 -0.02 0.25 -0.01 0.15 63 1 -0.03 -0.02 -0.04 -0.02 0.01 -0.02 -0.02 -0.31 -0.05 64 6 0.04 -0.23 0.04 -0.02 0.04 -0.01 0.01 0.01 -0.01 65 6 -0.09 0.15 0.01 0.02 -0.03 -0.00 -0.01 -0.00 0.01 66 6 -0.04 -0.18 0.08 -0.00 0.02 -0.01 0.01 0.01 -0.01 67 6 -0.03 0.30 -0.07 0.01 -0.04 0.01 -0.01 -0.01 0.01 68 6 0.06 -0.16 0.02 -0.02 0.03 0.00 0.01 0.00 -0.01 69 6 0.06 0.14 -0.08 0.00 -0.02 0.01 -0.02 -0.01 0.01 70 1 -0.22 -0.05 0.13 0.02 -0.01 -0.01 0.02 0.01 -0.01 71 1 -0.14 -0.07 0.10 0.04 -0.00 -0.02 -0.01 0.02 0.00 72 1 0.08 -0.42 0.08 -0.00 0.06 -0.01 -0.01 0.01 0.00 73 1 0.21 -0.02 -0.11 -0.02 0.01 0.01 -0.02 -0.01 0.01 74 1 0.25 -0.02 -0.13 -0.04 0.00 0.01 0.01 -0.01 0.00 181 182 183 A A A Frequencies -- 1659.1704 1660.2244 1664.0575 Red. masses -- 5.5034 5.6807 5.5564 Frc consts -- 8.9261 9.2254 9.0653 IR Inten -- 5.2351 8.2701 2.4379 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 -0.01 -0.00 -0.01 0.00 -0.00 2 6 -0.03 -0.01 -0.01 0.08 -0.00 0.00 0.04 -0.00 0.00 3 6 0.03 -0.01 -0.00 -0.11 0.04 0.02 -0.04 0.01 0.01 4 6 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.04 -0.00 0.01 5 6 -0.01 -0.01 0.01 0.03 0.01 -0.01 -0.09 -0.02 0.01 6 6 -0.02 0.02 -0.01 -0.02 0.01 -0.01 0.08 -0.01 0.01 7 6 0.08 -0.10 0.07 0.02 -0.03 0.02 -0.03 0.02 -0.02 8 6 -0.13 0.11 -0.13 -0.03 0.03 -0.04 0.02 -0.01 0.02 9 6 0.08 -0.18 0.06 0.02 -0.04 0.02 -0.01 0.01 -0.01 10 6 -0.05 0.07 -0.05 -0.01 0.02 -0.01 0.01 -0.00 0.01 11 6 0.12 -0.11 0.13 0.03 -0.03 0.03 -0.02 0.01 -0.02 12 6 -0.08 0.18 -0.06 -0.02 0.05 -0.02 0.01 -0.02 0.01 13 1 0.02 -0.27 -0.03 0.01 -0.07 -0.01 -0.00 0.04 0.01 14 1 -0.17 0.03 -0.20 -0.04 0.01 -0.05 0.02 -0.01 0.03 15 1 -0.05 0.09 -0.05 -0.01 0.02 -0.01 0.00 -0.02 -0.00 16 1 -0.02 0.25 0.03 -0.00 0.06 0.01 -0.00 -0.02 -0.01 17 1 0.19 -0.04 0.22 0.05 -0.01 0.06 -0.03 0.02 -0.04 18 6 0.07 0.08 -0.04 -0.04 -0.04 0.02 0.06 0.05 -0.02 19 6 -0.12 -0.12 0.02 0.07 0.06 -0.01 -0.06 -0.06 0.00 20 6 0.09 0.09 -0.10 -0.05 -0.05 0.05 0.04 0.04 -0.03 21 6 -0.05 -0.05 0.03 0.03 0.03 -0.01 -0.03 -0.03 0.00 22 6 0.12 0.11 -0.02 -0.06 -0.06 0.01 0.05 0.05 -0.00 23 6 -0.09 -0.10 0.10 0.05 0.05 -0.05 -0.04 -0.04 0.04 24 1 0.05 0.07 -0.19 -0.03 -0.04 0.10 0.02 0.03 -0.09 25 1 -0.14 -0.13 -0.06 0.08 0.07 0.03 -0.07 -0.06 -0.02 26 1 -0.05 -0.06 0.04 0.03 0.03 -0.03 -0.02 -0.02 0.03 27 1 -0.04 -0.07 0.18 0.02 0.03 -0.09 -0.01 -0.02 0.07 28 1 0.16 0.15 0.07 -0.09 -0.08 -0.04 0.09 0.08 0.02 29 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 30 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 31 6 0.01 -0.00 0.00 -0.00 0.00 0.01 -0.19 0.01 -0.05 32 6 -0.02 0.00 -0.01 -0.00 0.00 -0.01 0.23 -0.02 0.15 33 6 0.02 -0.00 0.00 0.00 -0.00 0.00 -0.27 0.02 -0.01 34 6 -0.01 0.00 -0.00 -0.00 0.00 -0.01 0.13 -0.01 0.02 35 6 0.02 -0.00 0.01 0.00 -0.00 0.01 -0.22 0.02 -0.14 36 6 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.29 -0.02 0.01 37 1 0.03 -0.00 -0.01 0.00 0.00 -0.01 -0.38 0.01 0.14 38 1 -0.01 0.00 -0.02 -0.01 0.00 -0.01 0.14 -0.03 0.28 39 1 -0.01 0.00 -0.01 -0.01 -0.00 0.01 0.13 -0.01 0.08 40 1 -0.02 0.00 0.01 -0.00 -0.00 0.00 0.30 -0.01 -0.12 41 1 0.01 -0.00 0.02 0.01 0.00 0.01 -0.19 0.03 -0.33 42 6 -0.02 0.03 0.01 0.12 -0.13 -0.07 0.02 -0.02 -0.01 43 6 0.02 -0.03 -0.03 -0.11 0.13 0.15 -0.02 0.02 0.02 44 6 -0.03 0.04 0.01 0.15 -0.17 -0.04 0.02 -0.02 -0.00 45 6 0.01 -0.02 -0.01 -0.07 0.08 0.03 -0.01 0.01 0.00 46 6 -0.02 0.03 0.03 0.11 -0.12 -0.14 0.01 -0.01 -0.01 47 6 0.03 -0.04 -0.01 -0.16 0.18 0.04 -0.02 0.02 0.00 48 1 -0.05 0.05 -0.01 0.22 -0.24 0.06 0.03 -0.04 0.00 49 1 0.01 -0.01 -0.05 -0.04 0.06 0.25 -0.00 0.00 0.03 50 1 0.01 -0.02 -0.02 -0.06 0.07 0.08 -0.01 0.01 0.01 51 1 0.04 -0.04 0.01 -0.18 0.21 -0.06 -0.02 0.03 -0.01 52 1 -0.01 0.01 0.06 0.06 -0.06 -0.28 0.01 -0.01 -0.04 53 6 0.05 0.04 0.04 0.03 0.06 0.03 -0.01 0.01 -0.00 54 6 -0.05 -0.08 -0.04 -0.06 -0.12 -0.05 -0.00 -0.02 -0.00 55 6 0.08 0.04 0.06 0.10 0.06 0.07 0.01 0.01 0.00 56 6 -0.04 -0.03 -0.03 -0.03 -0.06 -0.03 0.00 -0.01 -0.00 57 6 0.05 0.08 0.04 0.06 0.13 0.05 0.00 0.02 0.01 58 6 -0.09 -0.05 -0.06 -0.10 -0.07 -0.07 -0.00 -0.01 -0.00 59 1 0.14 -0.00 0.08 0.15 -0.02 0.09 0.01 -0.01 0.00 60 1 -0.00 -0.13 -0.02 -0.02 -0.18 -0.04 -0.01 -0.02 -0.01 61 1 -0.03 -0.04 -0.03 -0.06 -0.04 -0.04 -0.01 0.00 -0.01 62 1 -0.12 0.00 -0.07 -0.15 0.02 -0.08 -0.01 0.01 -0.00 63 1 0.01 0.14 0.02 0.02 0.18 0.04 0.00 0.02 0.01 64 6 0.00 0.00 -0.00 0.01 0.02 -0.01 0.00 -0.01 0.00 65 6 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.00 0.00 0.00 66 6 0.00 0.00 -0.00 0.01 0.01 -0.01 0.00 -0.00 0.00 67 6 -0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.00 0.01 -0.00 68 6 0.01 -0.00 -0.00 0.01 0.01 -0.01 0.00 -0.00 -0.00 69 6 -0.01 -0.00 0.00 -0.02 -0.01 0.01 -0.00 0.00 -0.00 70 1 0.01 0.01 -0.01 0.02 0.02 -0.02 -0.00 0.00 0.00 71 1 -0.01 0.01 0.00 -0.01 0.01 -0.00 -0.01 0.00 0.00 72 1 -0.00 0.00 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 73 1 -0.01 -0.00 0.00 -0.02 -0.01 0.02 0.00 -0.00 -0.00 74 1 -0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.00 -0.00 184 185 186 A A A Frequencies -- 1664.9966 1666.4867 1869.8964 Red. masses -- 5.9158 6.3213 12.9839 Frc consts -- 9.6626 10.3433 26.7480 IR Inten -- 11.5660 1.9734 306.7964 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.01 0.01 -0.01 0.01 0.03 0.00 -0.01 2 6 0.06 0.00 0.01 -0.12 0.00 -0.01 -0.02 -0.02 -0.02 3 6 -0.07 0.01 0.00 0.12 -0.03 -0.01 0.01 -0.02 -0.02 4 6 0.02 0.00 -0.00 -0.02 -0.00 0.01 -0.01 0.00 -0.02 5 6 -0.15 -0.02 0.01 0.21 0.03 -0.01 0.01 0.02 -0.02 6 6 0.15 -0.03 0.02 -0.20 0.04 -0.03 -0.01 0.03 -0.02 7 6 -0.06 0.05 -0.05 0.07 -0.05 0.06 0.01 -0.01 0.00 8 6 0.05 -0.04 0.06 -0.05 0.03 -0.06 -0.00 -0.00 -0.00 9 6 -0.03 0.05 -0.02 0.03 -0.04 0.02 -0.00 0.00 -0.00 10 6 0.02 -0.01 0.03 -0.03 0.01 -0.03 0.00 -0.00 0.00 11 6 -0.05 0.04 -0.05 0.05 -0.03 0.05 -0.00 -0.00 -0.00 12 6 0.03 -0.06 0.03 -0.03 0.05 -0.03 0.00 0.00 0.00 13 1 -0.01 0.10 0.02 0.01 -0.10 -0.02 0.00 -0.00 0.00 14 1 0.06 -0.02 0.07 -0.06 0.02 -0.07 0.00 -0.00 0.00 15 1 0.01 -0.04 0.01 -0.00 0.05 0.00 -0.00 -0.00 -0.00 16 1 -0.00 -0.07 -0.02 0.01 0.06 0.02 -0.00 -0.00 -0.00 17 1 -0.08 0.03 -0.09 0.08 -0.04 0.09 -0.00 0.00 -0.00 18 6 0.08 0.07 -0.02 -0.11 -0.09 0.02 -0.00 -0.00 0.00 19 6 -0.08 -0.08 0.00 0.10 0.10 -0.00 -0.00 -0.00 0.00 20 6 0.05 0.05 -0.04 -0.06 -0.07 0.05 0.00 0.00 -0.00 21 6 -0.04 -0.03 -0.00 0.05 0.04 0.00 -0.00 -0.00 0.00 22 6 0.07 0.07 -0.00 -0.09 -0.09 0.00 0.00 0.00 -0.00 23 6 -0.06 -0.06 0.05 0.07 0.07 -0.07 -0.00 -0.00 0.00 24 1 0.03 0.03 -0.13 -0.04 -0.04 0.16 0.00 0.00 -0.01 25 1 -0.09 -0.08 -0.03 0.11 0.10 0.04 -0.00 -0.00 -0.00 26 1 -0.02 -0.03 0.05 0.03 0.03 -0.06 -0.00 -0.00 -0.00 27 1 -0.01 -0.02 0.09 0.01 0.03 -0.12 -0.00 -0.00 0.00 28 1 0.12 0.11 0.03 -0.15 -0.13 -0.04 -0.00 -0.00 0.00 29 6 -0.01 0.00 0.01 -0.00 -0.00 0.00 -0.06 -0.04 0.81 30 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.04 0.02 -0.55 31 6 0.04 -0.01 0.03 -0.05 0.01 -0.05 -0.00 -0.00 0.02 32 6 -0.06 0.01 -0.05 0.07 -0.01 0.07 0.00 -0.00 0.01 33 6 0.06 -0.00 0.01 -0.07 0.01 -0.02 0.00 0.00 -0.01 34 6 -0.03 0.00 -0.02 0.03 -0.00 0.03 -0.00 -0.00 0.00 35 6 0.06 -0.01 0.04 -0.07 0.01 -0.06 0.01 -0.00 0.00 36 6 -0.07 0.00 -0.01 0.08 -0.01 0.02 -0.01 0.00 -0.01 37 1 0.09 -0.00 -0.04 -0.11 0.00 0.06 0.02 -0.00 -0.01 38 1 -0.05 0.01 -0.08 0.06 -0.01 0.10 -0.01 0.00 -0.01 39 1 -0.04 0.00 -0.01 0.05 -0.00 -0.00 0.00 0.00 -0.01 40 1 -0.07 0.00 0.03 0.07 -0.00 -0.05 -0.01 0.00 -0.01 41 1 0.06 -0.01 0.09 -0.09 0.01 -0.12 -0.09 0.01 -0.10 42 6 0.03 -0.03 -0.01 -0.05 0.05 0.02 -0.00 0.00 0.00 43 6 -0.02 0.02 0.02 0.03 -0.04 -0.04 -0.00 0.00 0.00 44 6 0.02 -0.03 -0.00 -0.04 0.05 0.01 0.00 -0.00 -0.00 45 6 -0.01 0.01 -0.00 0.02 -0.02 0.00 -0.00 0.00 0.00 46 6 0.01 -0.02 -0.01 -0.03 0.03 0.03 0.00 -0.00 -0.00 47 6 -0.03 0.03 0.00 0.05 -0.06 -0.01 -0.00 0.00 0.00 48 1 0.04 -0.04 0.00 -0.07 0.08 -0.01 -0.00 0.00 0.00 49 1 -0.00 0.00 0.03 0.01 -0.01 -0.06 -0.00 0.00 0.00 50 1 -0.00 0.01 0.02 0.01 -0.02 -0.03 -0.00 0.00 -0.00 51 1 -0.03 0.03 -0.00 0.05 -0.06 0.01 -0.00 0.00 -0.00 52 1 0.01 -0.01 -0.04 -0.02 0.01 0.09 0.00 -0.00 -0.01 53 6 -0.02 0.00 -0.01 0.04 -0.00 0.01 0.01 0.00 0.00 54 6 0.00 -0.01 -0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 55 6 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.00 0.00 0.00 56 6 0.01 -0.01 0.00 -0.01 0.02 -0.00 0.00 0.00 0.00 57 6 -0.00 0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 58 6 0.00 -0.01 0.00 -0.02 0.01 -0.01 -0.00 0.00 -0.00 59 1 -0.01 -0.01 -0.01 0.03 0.02 0.01 -0.01 0.00 0.00 60 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.00 0.00 0.00 61 1 -0.01 0.01 -0.00 0.02 -0.02 0.01 -0.00 0.00 0.00 62 1 0.00 0.01 0.00 -0.01 -0.01 -0.01 0.00 -0.00 0.00 63 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 64 6 0.15 -0.03 -0.07 0.12 0.01 -0.07 -0.01 -0.00 0.02 65 6 -0.22 0.07 0.10 -0.17 0.04 0.08 0.01 -0.00 -0.01 66 6 0.18 0.05 -0.11 0.15 0.06 -0.10 -0.01 -0.00 0.00 67 6 -0.10 0.01 0.05 -0.08 -0.02 0.05 0.00 0.00 -0.00 68 6 0.22 -0.06 -0.10 0.17 -0.03 -0.08 -0.00 0.00 0.00 69 6 -0.20 -0.05 0.12 -0.17 -0.06 0.11 0.01 0.00 -0.01 70 1 0.17 0.22 -0.17 0.17 0.18 -0.15 0.00 -0.01 0.02 71 1 -0.23 0.18 0.07 -0.16 0.15 0.04 0.00 -0.00 0.00 72 1 -0.11 -0.01 0.07 -0.10 0.02 0.05 0.00 0.00 -0.00 73 1 -0.14 -0.18 0.12 -0.13 -0.15 0.11 0.00 0.01 -0.00 74 1 0.26 -0.19 -0.09 0.20 -0.16 -0.07 -0.01 0.01 0.01 187 188 189 A A A Frequencies -- 3179.2065 3179.7982 3180.8618 Red. masses -- 1.0852 1.0850 1.0848 Frc consts -- 6.4623 6.4639 6.4669 IR Inten -- 0.7352 0.4853 0.5197 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 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 9 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 10 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 12 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 13 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 14 1 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 15 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 16 1 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.01 17 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 18 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 20 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 0.02 0.02 21 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.03 0.02 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.05 23 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.01 24 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.14 -0.11 -0.13 25 1 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.08 0.56 26 1 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.39 0.40 -0.25 27 1 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.30 -0.24 -0.28 28 1 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.02 0.16 29 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 30 8 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 31 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 32 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 33 6 0.01 -0.00 0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 34 6 -0.05 0.00 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 35 6 0.03 -0.00 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 36 6 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 37 1 -0.02 0.01 -0.12 0.00 -0.00 0.00 -0.00 0.00 -0.00 38 1 -0.34 0.00 0.30 0.00 -0.00 -0.00 -0.00 0.00 0.00 39 1 0.64 -0.05 0.22 -0.01 0.00 -0.00 0.01 -0.00 0.00 40 1 -0.10 0.04 -0.54 0.00 -0.00 0.00 -0.00 0.00 -0.01 41 1 -0.05 -0.00 0.04 0.00 0.00 -0.00 -0.00 0.00 0.00 42 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 43 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 44 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 45 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 46 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 47 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 48 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 49 1 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.01 -0.02 0.01 50 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.02 0.02 51 1 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.03 52 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 53 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 54 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 55 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 56 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 57 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 58 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 59 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 60 1 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 61 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 62 1 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 63 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 64 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 65 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 66 6 0.00 -0.00 -0.00 0.03 -0.04 -0.00 -0.00 0.00 0.00 67 6 -0.00 -0.00 0.00 -0.05 -0.00 0.03 0.00 0.00 -0.00 68 6 0.00 0.00 -0.00 0.01 0.03 -0.02 -0.00 -0.00 0.00 69 6 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 70 1 -0.00 0.00 0.00 -0.08 0.13 0.01 0.00 -0.00 -0.00 71 1 -0.00 -0.00 0.00 -0.15 -0.42 0.21 0.00 0.00 -0.00 72 1 0.00 0.00 -0.00 0.56 0.02 -0.31 -0.00 -0.00 0.00 73 1 -0.00 0.00 0.00 -0.31 0.46 0.04 0.00 -0.00 -0.00 74 1 -0.00 -0.00 0.00 -0.02 -0.05 0.02 0.00 0.00 -0.00 190 191 192 A A A Frequencies -- 3181.2707 3182.2061 3182.5427 Red. masses -- 1.0848 1.0851 1.0851 Frc consts -- 6.4686 6.4743 6.4753 IR Inten -- 0.6615 0.3952 0.5800 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 6 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 9 6 0.00 0.00 0.00 0.01 0.00 0.02 0.03 0.01 0.03 10 6 -0.00 0.00 -0.00 -0.01 0.02 -0.01 -0.02 0.03 -0.02 11 6 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.00 -0.04 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 13 1 -0.00 -0.00 -0.00 -0.04 -0.01 -0.05 -0.09 -0.03 -0.11 14 1 0.00 0.00 0.00 0.03 0.20 0.06 0.05 0.42 0.14 15 1 0.00 -0.00 0.00 0.13 -0.19 0.12 0.27 -0.40 0.25 16 1 -0.00 -0.00 -0.00 -0.16 -0.06 -0.20 -0.31 -0.11 -0.39 17 1 -0.00 -0.00 -0.00 0.01 0.09 0.03 0.02 0.14 0.05 18 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 19 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 22 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 24 1 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.00 -0.00 0.03 0.00 0.00 -0.00 0.00 0.00 -0.01 26 1 0.02 0.02 -0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.00 27 1 -0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 29 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 30 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 32 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 33 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 34 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 35 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 36 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 37 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 38 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 39 1 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 40 1 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 41 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 42 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 43 6 0.01 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 44 6 0.00 -0.00 -0.05 0.00 -0.00 -0.00 -0.00 0.00 0.00 45 6 -0.03 0.03 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 46 6 0.02 -0.02 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 47 6 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.15 0.00 0.00 0.01 -0.00 -0.00 -0.00 49 1 -0.26 0.29 -0.24 -0.01 0.01 -0.01 0.01 -0.01 0.00 50 1 0.35 -0.39 -0.29 0.01 -0.01 -0.01 -0.01 0.01 0.01 51 1 0.00 0.02 0.58 0.00 0.00 0.02 -0.00 -0.00 -0.01 52 1 -0.15 0.16 -0.13 -0.00 0.00 -0.00 0.00 -0.00 0.00 53 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 54 6 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 55 6 -0.00 0.00 0.00 0.01 -0.04 -0.00 -0.00 0.02 0.00 56 6 -0.00 -0.00 -0.00 0.03 0.03 0.02 -0.02 -0.02 -0.01 57 6 0.00 -0.00 0.00 -0.03 0.01 -0.02 0.02 -0.01 0.01 58 6 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 59 1 0.00 -0.00 -0.00 -0.02 0.10 0.01 0.01 -0.02 -0.00 60 1 -0.01 0.01 -0.01 0.39 -0.16 0.19 -0.18 0.08 -0.09 61 1 0.01 0.01 0.01 -0.36 -0.36 -0.26 0.18 0.18 0.13 62 1 0.00 -0.02 -0.00 -0.10 0.47 0.01 0.05 -0.24 -0.00 63 1 -0.00 0.00 -0.00 0.08 -0.03 0.04 -0.04 0.02 -0.02 64 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 65 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 66 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 67 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 68 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 69 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 70 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 71 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 72 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 73 1 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 74 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 193 194 195 A A A Frequencies -- 3190.0444 3190.2053 3190.2245 Red. masses -- 1.0882 1.0882 1.0895 Frc consts -- 6.5247 6.5254 6.5331 IR Inten -- 3.0232 12.9416 12.7106 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 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 10 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 12 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 14 1 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 15 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 1 -0.01 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 18 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 19 6 0.00 -0.00 0.02 0.00 -0.00 0.01 0.00 -0.00 0.00 20 6 -0.03 -0.03 -0.03 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 21 6 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 22 6 -0.00 0.01 -0.05 -0.00 0.00 -0.02 -0.00 0.00 -0.00 23 6 0.02 0.01 0.02 0.01 0.00 0.01 0.00 0.00 0.00 24 1 -0.21 -0.16 -0.19 -0.07 -0.06 -0.07 -0.01 -0.00 -0.01 25 1 -0.00 -0.08 0.55 -0.00 -0.03 0.20 -0.00 -0.00 0.02 26 1 -0.06 -0.06 0.03 -0.02 -0.02 0.01 -0.00 -0.00 0.00 27 1 0.38 0.31 0.36 0.14 0.11 0.13 0.01 0.01 0.01 28 1 -0.00 0.04 -0.28 -0.00 0.01 -0.10 -0.00 0.00 -0.01 29 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 30 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 33 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 34 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 35 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 36 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 37 1 -0.00 0.00 -0.01 -0.00 0.00 -0.02 -0.00 0.00 -0.00 38 1 -0.02 -0.00 0.01 -0.04 0.00 0.04 -0.01 0.00 0.01 39 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 40 1 0.00 -0.00 0.02 0.01 -0.00 0.05 0.00 -0.00 0.01 41 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 42 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 43 6 -0.01 0.01 -0.01 0.02 -0.02 0.02 0.00 -0.00 0.00 44 6 0.00 0.00 0.02 -0.00 -0.00 -0.05 -0.00 -0.00 -0.01 45 6 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 46 6 0.01 -0.01 0.01 -0.03 0.03 -0.03 -0.00 0.00 -0.00 47 6 -0.00 0.00 -0.01 0.00 -0.00 0.02 0.00 -0.00 0.00 48 1 0.00 0.00 0.10 -0.00 -0.01 -0.27 -0.00 -0.00 -0.03 49 1 -0.13 0.14 -0.12 0.35 -0.38 0.32 0.04 -0.04 0.04 50 1 0.03 -0.03 -0.02 -0.07 0.08 0.06 -0.01 0.01 0.01 51 1 -0.00 -0.00 -0.19 0.00 0.01 0.52 0.00 0.00 0.06 52 1 0.08 -0.08 0.07 -0.21 0.22 -0.19 -0.02 0.03 -0.02 53 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 54 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 55 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 56 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 58 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 59 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 60 1 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 61 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 62 1 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 63 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 64 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 65 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 66 6 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.03 -0.05 -0.00 67 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 68 6 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.02 -0.05 0.02 69 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.02 0.00 70 1 0.00 -0.00 -0.00 -0.02 0.03 0.00 0.15 -0.23 -0.01 71 1 0.00 0.01 -0.00 -0.02 -0.06 0.03 0.20 0.58 -0.29 72 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 73 1 -0.00 0.01 0.00 0.04 -0.06 -0.00 -0.36 0.55 0.04 74 1 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.02 -0.06 0.03 196 197 198 A A A Frequencies -- 3190.6848 3191.4499 3192.4987 Red. masses -- 1.0897 1.0887 1.0899 Frc consts -- 6.5364 6.5334 6.5446 IR Inten -- 14.0952 8.3727 12.1306 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 6 0.00 0.00 0.00 0.00 0.02 0.01 -0.00 -0.00 -0.00 9 6 -0.00 -0.00 -0.00 -0.03 -0.01 -0.04 0.01 0.00 0.01 10 6 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 -0.01 -0.05 -0.02 0.00 0.01 0.00 12 6 0.00 0.00 0.00 0.01 0.01 0.02 -0.00 -0.00 -0.01 13 1 -0.00 -0.00 -0.00 -0.17 -0.06 -0.22 0.05 0.02 0.06 14 1 0.00 0.00 0.00 0.08 0.61 0.20 -0.02 -0.16 -0.05 15 1 0.00 -0.00 0.00 0.02 -0.04 0.02 0.01 -0.01 0.01 16 1 0.00 0.00 0.00 0.36 0.13 0.46 -0.11 -0.04 -0.14 17 1 -0.00 -0.00 -0.00 -0.03 -0.23 -0.08 0.00 0.03 0.01 18 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 19 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 21 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 22 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 23 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 24 1 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 25 1 0.00 0.00 -0.03 -0.00 -0.00 0.01 0.00 0.00 -0.00 26 1 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 1 -0.02 -0.02 -0.02 0.01 0.01 0.01 -0.00 -0.00 -0.00 28 1 0.00 -0.00 0.02 -0.00 0.00 -0.01 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 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 31 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 32 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 33 6 -0.01 0.00 -0.06 0.00 -0.00 0.00 -0.00 0.00 -0.00 34 6 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 35 6 0.04 0.00 -0.04 -0.00 0.00 0.00 0.00 -0.00 -0.00 36 6 0.00 -0.00 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 37 1 -0.04 0.02 -0.23 -0.00 0.00 -0.00 0.00 -0.00 0.00 38 1 -0.52 -0.00 0.46 0.00 -0.00 -0.00 -0.00 -0.00 0.00 39 1 0.05 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 40 1 0.12 -0.05 0.65 -0.00 0.00 -0.00 0.00 -0.00 0.00 41 1 0.06 0.00 -0.05 -0.00 -0.00 0.00 0.00 -0.00 -0.00 42 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 43 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 44 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 45 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 46 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 47 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 48 1 0.00 0.00 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 49 1 -0.02 0.03 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 50 1 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 51 1 -0.00 -0.00 -0.04 0.00 0.00 0.00 -0.00 0.00 0.01 52 1 0.01 -0.02 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 53 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 54 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 55 6 0.00 -0.00 0.00 0.00 -0.02 -0.00 0.01 -0.06 -0.00 56 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 57 6 0.00 -0.00 0.00 0.01 -0.01 0.01 0.05 -0.02 0.02 58 6 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.00 59 1 0.00 -0.00 -0.00 0.02 -0.07 -0.00 0.03 -0.13 -0.01 60 1 -0.00 0.00 -0.00 -0.14 0.06 -0.07 -0.56 0.24 -0.28 61 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.02 0.01 0.01 62 1 -0.00 0.00 0.00 -0.04 0.18 0.00 -0.14 0.64 0.01 63 1 -0.00 0.00 -0.00 0.03 -0.01 0.02 0.12 -0.05 0.06 64 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 65 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 66 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 67 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 68 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 69 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 70 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 71 1 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 72 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 73 1 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 74 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 199 200 201 A A A Frequencies -- 3200.5233 3200.7503 3202.4873 Red. masses -- 1.0919 1.0919 1.0947 Frc consts -- 6.5896 6.5909 6.6149 IR Inten -- 31.7002 27.5030 58.6243 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 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 13 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 14 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 15 1 0.00 -0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.01 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 17 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 18 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 19 6 0.00 -0.00 0.02 0.00 -0.00 0.03 -0.00 -0.00 0.00 20 6 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 -0.00 -0.00 -0.00 21 6 -0.02 -0.02 0.01 -0.03 -0.03 0.02 -0.00 -0.00 0.00 22 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.00 23 6 -0.02 -0.01 -0.02 -0.02 -0.02 -0.02 -0.00 -0.00 -0.00 24 1 0.19 0.15 0.17 0.27 0.21 0.25 0.02 0.01 0.01 25 1 -0.00 0.01 -0.07 -0.00 0.01 -0.12 -0.00 -0.00 0.00 26 1 0.23 0.24 -0.15 0.35 0.36 -0.22 0.01 0.01 -0.01 27 1 0.11 0.09 0.10 0.16 0.12 0.15 0.01 0.01 0.01 28 1 -0.00 0.03 -0.23 -0.00 0.05 -0.35 -0.00 0.00 -0.02 29 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 30 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 31 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 32 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 33 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.04 34 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.06 0.00 -0.02 35 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.00 0.02 36 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.03 37 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.06 -0.02 0.34 38 1 0.00 -0.00 -0.00 -0.02 -0.00 0.02 0.28 0.00 -0.25 39 1 0.01 -0.00 0.00 -0.04 0.00 -0.01 0.65 -0.05 0.22 40 1 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.08 -0.03 0.44 41 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.05 0.00 -0.05 42 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 43 6 0.02 -0.03 0.02 -0.02 0.02 -0.01 -0.00 0.00 -0.00 44 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 45 6 0.03 -0.03 -0.02 -0.02 0.02 0.02 -0.00 0.00 0.00 46 6 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.00 0.00 -0.00 47 6 -0.00 0.00 -0.03 0.00 -0.00 0.02 -0.00 0.00 0.00 48 1 0.00 0.01 0.32 -0.00 -0.01 -0.22 -0.00 -0.00 -0.01 49 1 -0.16 0.17 -0.15 0.10 -0.11 0.10 0.01 -0.01 0.01 50 1 -0.30 0.34 0.25 0.20 -0.23 -0.17 0.01 -0.01 -0.00 51 1 0.00 -0.00 0.03 -0.00 0.00 -0.03 -0.00 0.00 0.01 52 1 -0.28 0.30 -0.25 0.19 -0.20 0.17 0.01 -0.02 0.01 53 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 54 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 55 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 56 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 57 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 58 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 59 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 60 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 61 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 63 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 64 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 65 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 66 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 67 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 68 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 69 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 70 1 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.05 -0.08 -0.00 71 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 0.05 -0.02 72 1 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.13 0.00 -0.07 73 1 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.05 -0.08 -0.01 74 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 202 203 204 A A A Frequencies -- 3202.7083 3203.5912 3205.8416 Red. masses -- 1.0942 1.0926 1.0952 Frc consts -- 6.6126 6.6065 6.6319 IR Inten -- 35.4876 35.8118 45.7191 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 6 -0.00 -0.00 -0.00 -0.00 -0.03 -0.01 0.00 -0.00 -0.00 9 6 0.00 0.00 0.00 0.01 0.01 0.02 -0.01 -0.00 -0.01 10 6 0.00 -0.00 0.00 0.03 -0.05 0.03 -0.01 0.01 -0.01 11 6 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.02 0.01 0.03 -0.01 -0.00 -0.01 13 1 -0.02 -0.01 -0.02 -0.27 -0.09 -0.34 0.07 0.02 0.09 14 1 0.00 0.02 0.01 0.03 0.24 0.08 -0.00 -0.02 -0.01 15 1 -0.03 0.04 -0.02 -0.35 0.52 -0.32 0.07 -0.10 0.06 16 1 -0.01 -0.00 -0.02 -0.17 -0.06 -0.21 0.07 0.02 0.08 17 1 0.00 0.02 0.01 0.04 0.33 0.11 0.00 0.02 0.01 18 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 21 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 22 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 23 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 24 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.01 -0.01 25 1 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 26 1 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 28 1 0.00 -0.00 0.01 -0.00 0.00 -0.01 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 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 31 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 32 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 33 6 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 34 6 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 35 6 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 36 6 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 37 1 -0.01 0.01 -0.07 0.00 -0.00 0.01 -0.00 0.00 -0.01 38 1 -0.06 -0.00 0.05 0.01 0.00 -0.01 -0.00 -0.00 0.00 39 1 -0.14 0.01 -0.05 0.02 -0.00 0.01 -0.01 0.00 -0.00 40 1 -0.02 0.01 -0.09 0.00 -0.00 0.01 -0.00 0.00 -0.01 41 1 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 42 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 43 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 45 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 46 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 47 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 48 1 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 49 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 50 1 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 51 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 52 1 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.01 0.01 -0.01 53 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 54 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 55 6 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 -0.04 0.00 56 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.04 -0.04 -0.03 57 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.03 0.02 -0.02 58 6 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 59 1 -0.00 0.00 0.00 -0.02 0.09 0.01 -0.04 0.17 0.01 60 1 -0.01 0.00 -0.00 0.03 -0.01 0.02 0.36 -0.15 0.17 61 1 -0.02 -0.02 -0.01 0.09 0.09 0.07 0.46 0.47 0.33 62 1 0.00 -0.01 -0.00 -0.02 0.09 0.00 -0.09 0.39 0.00 63 1 -0.00 0.00 -0.00 0.03 -0.01 0.01 0.14 -0.06 0.07 64 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 65 6 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 66 6 -0.02 0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 67 6 -0.05 -0.00 0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 68 6 -0.00 -0.02 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 69 6 -0.02 0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 70 1 0.24 -0.36 -0.02 -0.01 0.02 0.00 0.01 -0.02 -0.00 71 1 0.08 0.23 -0.11 -0.00 -0.01 0.01 0.00 0.01 -0.00 72 1 0.61 0.02 -0.34 -0.03 -0.00 0.02 0.02 0.00 -0.01 73 1 0.24 -0.37 -0.03 -0.02 0.02 0.00 0.01 -0.01 -0.00 74 1 0.02 0.06 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 205 206 207 A A A Frequencies -- 3207.9348 3208.4888 3212.4339 Red. masses -- 1.0944 1.0941 1.0934 Frc consts -- 6.6355 6.6357 6.6482 IR Inten -- 8.4193 33.1822 18.5476 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 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.05 -0.01 9 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 10 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 11 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.03 -0.01 12 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.04 -0.01 -0.05 13 1 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.42 0.14 0.52 14 1 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.04 0.34 0.11 15 1 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.05 0.07 -0.05 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.03 0.13 17 1 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.06 0.52 0.18 18 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.00 -0.00 0.02 0.00 0.01 -0.04 0.00 0.00 -0.00 20 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 21 6 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 22 6 -0.00 -0.00 0.01 0.00 0.01 -0.04 0.00 -0.00 0.00 23 6 0.01 0.01 0.01 -0.04 -0.03 -0.03 0.00 0.00 0.00 24 1 -0.14 -0.11 -0.13 0.40 0.32 0.37 -0.01 -0.01 -0.01 25 1 0.00 0.02 -0.15 -0.00 -0.06 0.41 -0.00 0.00 -0.02 26 1 0.04 0.04 -0.02 -0.10 -0.10 0.06 0.02 0.02 -0.01 27 1 -0.04 -0.03 -0.03 0.11 0.09 0.10 0.03 0.02 0.02 28 1 0.00 0.03 -0.18 -0.00 -0.08 0.51 -0.00 -0.01 0.06 29 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 30 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 31 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 33 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 34 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 35 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 36 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 37 1 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.00 0.00 38 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 39 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 40 1 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 41 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 42 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 43 6 -0.03 0.03 -0.03 -0.01 0.01 -0.01 -0.00 0.00 -0.00 44 6 0.00 -0.00 -0.04 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 45 6 0.01 -0.02 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 46 6 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 47 6 0.00 -0.00 -0.04 0.00 -0.00 -0.01 -0.00 0.00 0.00 48 1 0.00 0.02 0.50 0.00 0.01 0.17 -0.00 -0.00 -0.03 49 1 0.06 -0.07 0.05 0.02 -0.02 0.02 -0.01 0.01 -0.01 50 1 -0.15 0.17 0.12 -0.05 0.06 0.04 -0.01 0.01 0.01 51 1 0.00 0.01 0.47 0.00 0.00 0.16 0.00 0.00 0.01 52 1 0.34 -0.36 0.30 0.12 -0.13 0.11 0.01 -0.01 0.01 53 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 54 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 55 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 56 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 57 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 58 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 59 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 0.14 0.01 60 1 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.08 0.03 -0.04 61 1 0.01 0.01 0.00 0.01 0.01 0.00 -0.04 -0.04 -0.03 62 1 -0.00 0.01 0.00 -0.00 0.00 0.00 0.01 -0.03 -0.00 63 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.01 -0.01 64 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 65 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 66 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 67 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 68 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 69 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 70 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 71 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 72 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 73 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 74 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 208 209 210 A A A Frequencies -- 3213.3515 3213.6345 3213.6755 Red. masses -- 1.0969 1.0949 1.0967 Frc consts -- 6.6731 6.6619 6.6734 IR Inten -- 11.5784 9.2593 12.8277 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 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 10 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 11 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 12 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 1 -0.03 -0.01 -0.04 0.02 0.01 0.03 0.01 0.00 0.01 14 1 -0.00 -0.02 -0.00 0.00 0.02 0.01 0.00 0.01 0.00 15 1 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 16 1 -0.01 -0.00 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 17 1 -0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.02 0.01 18 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 6 0.00 0.01 -0.05 -0.00 -0.00 0.01 0.00 0.00 -0.00 20 6 -0.03 -0.02 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 21 6 -0.02 -0.02 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 22 6 0.00 -0.00 0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 23 6 0.02 0.02 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 24 1 -0.21 -0.17 -0.19 0.03 0.02 0.02 -0.01 -0.01 -0.01 25 1 0.00 0.05 -0.32 -0.00 -0.01 0.04 0.00 0.00 -0.02 26 1 0.24 0.25 -0.15 -0.03 -0.03 0.02 0.01 0.01 -0.01 27 1 0.29 0.23 0.27 -0.04 -0.03 -0.03 0.02 0.01 0.02 28 1 -0.00 -0.09 0.61 0.00 0.01 -0.07 -0.00 -0.00 0.03 29 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 8 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 32 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 33 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 34 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 35 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 36 6 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 37 1 -0.01 0.01 -0.08 -0.00 0.00 -0.01 -0.02 0.01 -0.09 38 1 0.03 -0.00 -0.03 0.00 0.00 -0.00 0.04 0.00 -0.03 39 1 0.02 -0.00 0.01 0.00 -0.00 0.00 0.03 -0.00 0.01 40 1 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.01 41 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 42 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 43 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 44 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.03 45 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.02 0.02 46 6 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.03 0.03 -0.02 47 6 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.06 48 1 -0.00 -0.00 -0.03 0.00 0.00 0.13 0.00 0.02 0.66 49 1 -0.01 0.01 -0.01 0.05 -0.06 0.05 0.27 -0.30 0.25 50 1 -0.01 0.01 0.01 0.04 -0.05 -0.03 0.21 -0.24 -0.18 51 1 0.00 0.00 0.01 -0.00 -0.00 -0.05 -0.00 -0.01 -0.29 52 1 0.00 -0.00 0.00 -0.03 0.03 -0.02 -0.15 0.16 -0.13 53 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 54 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 55 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 56 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 57 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 58 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 59 1 0.00 -0.02 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 60 1 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 62 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 63 1 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 64 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 65 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 66 6 -0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 67 6 -0.00 0.00 0.00 -0.02 0.00 0.01 0.00 -0.00 -0.00 68 6 -0.00 -0.00 0.00 -0.01 -0.03 0.02 0.00 0.01 -0.00 69 6 0.01 -0.01 -0.00 0.04 -0.06 -0.00 -0.01 0.01 0.00 70 1 -0.06 0.09 0.01 -0.46 0.67 0.04 0.08 -0.12 -0.01 71 1 0.02 0.05 -0.03 0.14 0.38 -0.19 -0.03 -0.07 0.04 72 1 0.03 0.00 -0.02 0.22 0.00 -0.12 -0.04 -0.00 0.02 73 1 0.01 -0.01 -0.00 0.06 -0.10 -0.01 -0.01 0.02 0.00 74 1 0.00 0.00 -0.00 0.01 0.02 -0.01 -0.00 -0.01 0.00 211 212 213 A A A Frequencies -- 3215.8998 3216.4739 3228.4940 Red. masses -- 1.0960 1.0943 1.0922 Frc consts -- 6.6782 6.6702 6.7075 IR Inten -- 2.3196 6.8255 6.9241 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 6 -0.01 -0.05 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 6 -0.02 -0.01 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 6 -0.01 0.02 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 11 6 0.00 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.02 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.27 -0.09 -0.33 -0.02 -0.01 -0.02 -0.00 -0.00 -0.00 14 1 -0.04 -0.31 -0.10 -0.00 -0.02 -0.01 -0.00 -0.00 -0.00 15 1 0.16 -0.24 0.15 0.01 -0.01 0.01 0.00 -0.00 0.00 16 1 0.23 0.08 0.29 0.01 0.00 0.02 0.01 0.00 0.01 17 1 0.07 0.59 0.20 0.00 0.03 0.01 0.01 0.06 0.02 18 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 19 6 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 20 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 22 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.01 -0.01 -0.01 -0.02 -0.02 -0.02 -0.00 -0.00 -0.00 25 1 0.00 0.00 -0.00 0.00 0.00 -0.03 -0.00 0.00 -0.00 26 1 0.00 0.00 -0.00 0.02 0.02 -0.01 0.00 0.00 -0.00 27 1 0.00 0.00 0.00 0.03 0.02 0.03 0.00 0.00 0.00 28 1 0.00 -0.00 0.00 -0.00 -0.01 0.07 -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 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 32 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 33 6 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 34 6 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.00 0.00 -0.00 35 6 -0.00 0.00 0.00 0.03 -0.00 -0.02 -0.00 0.00 0.00 36 6 0.00 -0.00 0.00 -0.02 0.01 -0.08 0.00 -0.00 0.00 37 1 -0.01 0.00 -0.05 0.16 -0.06 0.87 -0.00 0.00 -0.00 38 1 0.02 -0.00 -0.02 -0.29 0.00 0.26 0.00 0.00 -0.00 39 1 0.01 -0.00 0.00 -0.16 0.01 -0.06 0.00 -0.00 0.00 40 1 0.00 -0.00 0.00 -0.01 0.01 -0.08 0.00 -0.00 0.00 41 1 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.00 0.00 -0.00 42 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 43 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 44 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 45 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 46 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 47 6 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 48 1 -0.00 -0.00 -0.00 0.00 0.00 0.08 -0.00 -0.00 -0.01 49 1 -0.00 0.00 -0.00 0.03 -0.03 0.03 -0.00 0.00 -0.00 50 1 -0.00 0.00 0.00 0.02 -0.02 -0.02 0.00 -0.00 -0.00 51 1 0.00 0.00 0.00 -0.00 -0.00 -0.03 -0.00 0.00 0.00 52 1 0.00 -0.00 0.00 -0.02 0.02 -0.02 0.00 -0.00 0.00 53 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 54 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.07 0.03 -0.04 55 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 58 6 0.00 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 59 1 -0.05 0.20 0.01 -0.00 0.01 0.00 0.03 -0.14 -0.01 60 1 -0.08 0.03 -0.04 -0.00 0.00 -0.00 0.00 0.00 0.00 61 1 -0.03 -0.03 -0.02 -0.00 -0.00 -0.00 -0.04 -0.04 -0.03 62 1 0.00 -0.02 -0.00 0.00 -0.00 -0.00 0.05 -0.22 -0.01 63 1 -0.02 0.01 -0.01 0.00 -0.00 0.00 0.79 -0.34 0.41 64 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 66 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 67 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 68 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 69 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 70 1 -0.01 0.02 0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 71 1 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 72 1 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 73 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 74 1 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 214 215 216 A A A Frequencies -- 3231.8830 3246.0575 3254.4313 Red. masses -- 1.0912 1.0918 1.0904 Frc consts -- 6.7151 6.7780 6.8043 IR Inten -- 5.2521 5.6690 3.1642 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 6 0.00 0.02 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 10 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 11 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 12 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 13 1 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 15 1 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 16 1 -0.04 -0.01 -0.05 0.00 0.00 0.00 -0.00 -0.00 -0.00 17 1 -0.03 -0.26 -0.09 0.00 0.00 0.00 -0.00 -0.01 -0.00 18 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 19 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 21 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 22 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 23 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 25 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 26 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 28 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 29 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 30 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 31 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 6 -0.00 0.00 0.00 -0.06 -0.00 0.06 0.00 0.00 -0.00 33 6 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.00 0.00 -0.00 34 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 35 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 36 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 37 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 38 1 0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.00 -0.00 -0.00 39 1 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 40 1 0.00 -0.00 0.00 -0.03 0.01 -0.12 0.00 -0.00 0.00 41 1 0.00 -0.00 -0.00 0.74 -0.00 -0.66 -0.00 -0.00 0.00 42 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 43 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 44 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 45 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 46 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 47 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 48 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 49 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 50 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 51 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 52 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 53 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 54 6 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 55 6 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 56 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 57 6 0.02 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 58 6 0.02 -0.08 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 59 1 -0.21 0.89 0.05 0.00 -0.00 -0.00 0.00 -0.00 -0.00 60 1 -0.18 0.07 -0.09 0.00 -0.00 0.00 -0.00 0.00 -0.00 61 1 -0.04 -0.04 -0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 62 1 0.01 -0.06 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 63 1 0.12 -0.05 0.06 -0.00 0.00 -0.00 -0.00 0.00 -0.00 64 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 65 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.07 0.03 66 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 67 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 68 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 69 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 70 1 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 71 1 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 72 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 73 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.07 0.10 0.01 74 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.30 0.85 -0.40 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 8 and mass 15.99491 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 6 and mass 12.00000 Atom 33 has atomic number 6 and mass 12.00000 Atom 34 has atomic number 6 and mass 12.00000 Atom 35 has atomic number 6 and mass 12.00000 Atom 36 has atomic number 6 and mass 12.00000 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 6 and mass 12.00000 Atom 43 has atomic number 6 and mass 12.00000 Atom 44 has atomic number 6 and mass 12.00000 Atom 45 has atomic number 6 and mass 12.00000 Atom 46 has atomic number 6 and mass 12.00000 Atom 47 has atomic number 6 and mass 12.00000 Atom 48 has atomic number 1 and mass 1.00783 Atom 49 has atomic number 1 and mass 1.00783 Atom 50 has atomic number 1 and mass 1.00783 Atom 51 has atomic number 1 and mass 1.00783 Atom 52 has atomic number 1 and mass 1.00783 Atom 53 has atomic number 6 and mass 12.00000 Atom 54 has atomic number 6 and mass 12.00000 Atom 55 has atomic number 6 and mass 12.00000 Atom 56 has atomic number 6 and mass 12.00000 Atom 57 has atomic number 6 and mass 12.00000 Atom 58 has atomic number 6 and mass 12.00000 Atom 59 has atomic number 1 and mass 1.00783 Atom 60 has atomic number 1 and mass 1.00783 Atom 61 has atomic number 1 and mass 1.00783 Atom 62 has atomic number 1 and mass 1.00783 Atom 63 has atomic number 1 and mass 1.00783 Atom 64 has atomic number 6 and mass 12.00000 Atom 65 has atomic number 6 and mass 12.00000 Atom 66 has atomic number 6 and mass 12.00000 Atom 67 has atomic number 6 and mass 12.00000 Atom 68 has atomic number 6 and mass 12.00000 Atom 69 has atomic number 6 and mass 12.00000 Atom 70 has atomic number 1 and mass 1.00783 Atom 71 has atomic number 1 and mass 1.00783 Atom 72 has atomic number 1 and mass 1.00783 Atom 73 has atomic number 1 and mass 1.00783 Atom 74 has atomic number 1 and mass 1.00783 Molecular mass: 562.22967 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 18844.799345 22060.571280 29033.714660 X 0.999989 -0.003991 0.002377 Y 0.003993 0.999992 -0.000825 Z -0.002374 0.000835 0.999997 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00460 0.00393 0.00298 Rotational constants (GHZ): 0.09577 0.08181 0.06216 Zero-point vibrational energy 1562290.5 (Joules/Mol) 373.39639 (Kcal/Mol) Warning -- explicit consideration of 49 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 34.49 38.70 45.69 50.39 57.36 (Kelvin) 68.61 71.20 77.09 84.42 87.54 91.36 94.69 98.83 114.38 121.67 127.79 203.84 212.58 225.32 291.21 305.06 316.52 318.05 336.38 339.79 344.62 358.59 369.08 380.38 389.79 399.43 426.13 520.31 561.96 597.12 597.63 598.51 600.52 602.34 607.44 646.37 657.90 710.99 732.91 737.90 749.76 794.74 802.56 850.00 902.30 906.51 908.37 911.98 913.22 916.47 919.64 929.81 942.95 944.16 973.06 996.29 1002.02 1016.76 1020.94 1025.19 1026.33 1028.51 1034.18 1042.86 1062.29 1078.21 1104.19 1121.40 1126.67 1134.38 1172.44 1185.02 1192.76 1231.23 1233.56 1234.76 1236.75 1239.42 1245.72 1251.73 1282.88 1284.39 1329.35 1338.10 1341.02 1343.75 1351.64 1355.52 1359.28 1391.36 1391.82 1393.81 1396.39 1408.12 1412.10 1418.26 1429.71 1430.98 1432.28 1432.96 1437.17 1446.54 1462.97 1463.24 1464.00 1467.15 1467.58 1467.84 1472.99 1496.72 1516.87 1521.59 1524.87 1526.13 1543.67 1545.54 1561.64 1580.18 1597.85 1599.17 1603.84 1612.36 1617.20 1625.94 1716.42 1716.64 1716.78 1718.00 1718.55 1718.98 1736.80 1747.45 1748.70 1749.81 1757.95 1758.69 1762.83 1767.42 1848.50 1887.84 1898.97 1910.96 1913.45 1914.98 1920.36 1925.57 1935.98 1941.30 1963.83 1964.25 1965.68 1974.06 1980.59 1980.97 2139.16 2140.26 2140.99 2143.51 2147.31 2148.39 2209.67 2214.54 2221.47 2223.86 2229.13 2231.36 2330.90 2343.48 2346.71 2347.89 2353.80 2354.88 2364.89 2377.49 2385.87 2387.18 2388.69 2394.21 2395.56 2397.70 2690.36 4574.17 4575.02 4576.55 4577.14 4578.48 4578.97 4589.76 4589.99 4590.02 4590.68 4591.78 4593.29 4604.84 4605.17 4607.66 4607.98 4609.25 4612.49 4615.50 4616.30 4621.98 4623.30 4623.70 4623.76 4626.96 4627.79 4645.08 4649.96 4670.35 4682.40 Zero-point correction= 0.595045 (Hartree/Particle) Thermal correction to Energy= 0.629551 Thermal correction to Enthalpy= 0.630495 Thermal correction to Gibbs Free Energy= 0.526663 Sum of electronic and zero-point Energies= -1731.221892 Sum of electronic and thermal Energies= -1731.187386 Sum of electronic and thermal Enthalpies= -1731.186442 Sum of electronic and thermal Free Energies= -1731.290273 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 395.049 139.019 218.532 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.865 Rotational 0.889 2.981 37.732 Vibrational 393.272 133.057 135.935 Vibration 1 0.593 1.985 6.275 Vibration 2 0.593 1.984 6.046 Vibration 3 0.594 1.983 5.717 Vibration 4 0.594 1.982 5.522 Vibration 5 0.594 1.981 5.266 Vibration 6 0.595 1.978 4.911 Vibration 7 0.595 1.978 4.838 Vibration 8 0.596 1.976 4.681 Vibration 9 0.596 1.974 4.501 Vibration 10 0.597 1.973 4.430 Vibration 11 0.597 1.972 4.345 Vibration 12 0.597 1.971 4.275 Vibration 13 0.598 1.969 4.191 Vibration 14 0.600 1.963 3.903 Vibration 15 0.601 1.960 3.782 Vibration 16 0.602 1.957 3.686 Vibration 17 0.615 1.912 2.781 Vibration 18 0.617 1.905 2.701 Vibration 19 0.620 1.895 2.590 Vibration 20 0.639 1.836 2.111 Vibration 21 0.643 1.823 2.026 Vibration 22 0.647 1.811 1.959 Vibration 23 0.648 1.809 1.950 Vibration 24 0.654 1.789 1.850 Vibration 25 0.655 1.785 1.832 Vibration 26 0.657 1.780 1.806 Vibration 27 0.662 1.764 1.736 Vibration 28 0.666 1.752 1.685 Vibration 29 0.671 1.738 1.633 Vibration 30 0.675 1.727 1.590 Vibration 31 0.679 1.715 1.548 Vibration 32 0.690 1.681 1.438 Vibration 33 0.736 1.551 1.115 Vibration 34 0.758 1.490 0.998 Vibration 35 0.778 1.438 0.909 Vibration 36 0.779 1.437 0.908 Vibration 37 0.779 1.436 0.906 Vibration 38 0.780 1.432 0.901 Vibration 39 0.782 1.430 0.897 Vibration 40 0.785 1.422 0.885 Vibration 41 0.808 1.363 0.798 Vibration 42 0.815 1.345 0.774 Vibration 43 0.850 1.263 0.673 Vibration 44 0.865 1.229 0.635 Vibration 45 0.868 1.221 0.627 Vibration 46 0.876 1.203 0.607 Vibration 47 0.908 1.134 0.539 Vibration 48 0.913 1.123 0.528 Vibration 49 0.948 1.051 0.466 Q Log10(Q) Ln(Q) Total Bot 0.564719-242 -242.248168 -557.797020 Total V=0 0.283990D+32 31.453303 72.423907 Vib (Bot) 0.274035-258 -258.562193 -595.361452 Vib (Bot) 1 0.864015D+01 0.936521 2.156419 Vib (Bot) 2 0.769951D+01 0.886463 2.041157 Vib (Bot) 3 0.651962D+01 0.814222 1.874816 Vib (Bot) 4 0.590935D+01 0.771540 1.776537 Vib (Bot) 5 0.518993D+01 0.715162 1.646721 Vib (Bot) 6 0.433569D+01 0.637059 1.466881 Vib (Bot) 7 0.417774D+01 0.620941 1.429770 Vib (Bot) 8 0.385679D+01 0.586226 1.349835 Vib (Bot) 9 0.351977D+01 0.546514 1.258396 Vib (Bot) 10 0.339349D+01 0.530646 1.221858 Vib (Bot) 11 0.325059D+01 0.511962 1.178835 Vib (Bot) 12 0.313561D+01 0.496322 1.142824 Vib (Bot) 13 0.300299D+01 0.477554 1.099610 Vib (Bot) 14 0.259073D+01 0.413422 0.951938 Vib (Bot) 15 0.243356D+01 0.386242 0.889354 Vib (Bot) 16 0.231535D+01 0.364617 0.839563 Vib (Bot) 17 0.143459D+01 0.156729 0.360881 Vib (Bot) 18 0.137324D+01 0.137747 0.317174 Vib (Bot) 19 0.129229D+01 0.111359 0.256413 Vib (Bot) 20 0.984252D+00 -0.006894 -0.015874 Vib (Bot) 21 0.935994D+00 -0.028727 -0.066146 Vib (Bot) 22 0.899152D+00 -0.046167 -0.106303 Vib (Bot) 23 0.894423D+00 -0.048457 -0.111577 Vib (Bot) 24 0.841017D+00 -0.075195 -0.173144 Vib (Bot) 25 0.831696D+00 -0.080036 -0.184289 Vib (Bot) 26 0.818815D+00 -0.086814 -0.199897 Vib (Bot) 27 0.783372D+00 -0.106032 -0.244148 Vib (Bot) 28 0.758458D+00 -0.120068 -0.276468 Vib (Bot) 29 0.733090D+00 -0.134843 -0.310487 Vib (Bot) 30 0.713023D+00 -0.146896 -0.338241 Vib (Bot) 31 0.693411D+00 -0.159009 -0.366133 Vib (Bot) 32 0.643482D+00 -0.191464 -0.440862 Vib (Bot) 33 0.506294D+00 -0.295597 -0.680638 Vib (Bot) 34 0.459463D+00 -0.337750 -0.777698 Vib (Bot) 35 0.424694D+00 -0.371924 -0.856386 Vib (Bot) 36 0.424218D+00 -0.372411 -0.857507 Vib (Bot) 37 0.423392D+00 -0.373257 -0.859457 Vib (Bot) 38 0.421534D+00 -0.375168 -0.863855 Vib (Bot) 39 0.419852D+00 -0.376903 -0.867852 Vib (Bot) 40 0.415202D+00 -0.381741 -0.878991 Vib (Bot) 41 0.381954D+00 -0.417989 -0.962455 Vib (Bot) 42 0.372809D+00 -0.428514 -0.986689 Vib (Bot) 43 0.334307D+00 -0.475854 -1.095694 Vib (Bot) 44 0.319938D+00 -0.494934 -1.139627 Vib (Bot) 45 0.316782D+00 -0.499240 -1.149542 Vib (Bot) 46 0.309432D+00 -0.509435 -1.173016 Vib (Bot) 47 0.283457D+00 -0.547513 -1.260695 Vib (Bot) 48 0.279225D+00 -0.554046 -1.275737 Vib (Bot) 49 0.255144D+00 -0.593215 -1.365929 Vib (V=0) 0.137809D+16 15.139278 34.859475 Vib (V=0) 1 0.915460D+01 0.961639 2.214257 Vib (V=0) 2 0.821573D+01 0.914646 2.106051 Vib (V=0) 3 0.703876D+01 0.847496 1.951432 Vib (V=0) 4 0.643047D+01 0.808243 1.861048 Vib (V=0) 5 0.571396D+01 0.756937 1.742913 Vib (V=0) 6 0.486443D+01 0.687032 1.581949 Vib (V=0) 7 0.470755D+01 0.672795 1.549168 Vib (V=0) 8 0.438906D+01 0.642372 1.479116 Vib (V=0) 9 0.405511D+01 0.608002 1.399977 Vib (V=0) 10 0.393013D+01 0.594406 1.368671 Vib (V=0) 11 0.378881D+01 0.578503 1.332053 Vib (V=0) 12 0.367522D+01 0.565284 1.301614 Vib (V=0) 13 0.354433D+01 0.549535 1.265350 Vib (V=0) 14 0.313853D+01 0.496727 1.143756 Vib (V=0) 15 0.298439D+01 0.474856 1.093396 Vib (V=0) 16 0.286873D+01 0.457689 1.053868 Vib (V=0) 17 0.201923D+01 0.305186 0.702716 Vib (V=0) 18 0.196143D+01 0.292574 0.673676 Vib (V=0) 19 0.188564D+01 0.275459 0.634269 Vib (V=0) 20 0.160397D+01 0.205196 0.472482 Vib (V=0) 21 0.156117D+01 0.193451 0.445437 Vib (V=0) 22 0.152882D+01 0.184357 0.424497 Vib (V=0) 23 0.152469D+01 0.183182 0.421792 Vib (V=0) 24 0.147842D+01 0.169798 0.390975 Vib (V=0) 25 0.147042D+01 0.167442 0.385549 Vib (V=0) 26 0.145940D+01 0.164176 0.378029 Vib (V=0) 27 0.142934D+01 0.155135 0.357212 Vib (V=0) 28 0.140844D+01 0.148738 0.342481 Vib (V=0) 29 0.138737D+01 0.142192 0.327408 Vib (V=0) 30 0.137086D+01 0.136994 0.315441 Vib (V=0) 31 0.135488D+01 0.131901 0.303712 Vib (V=0) 32 0.131490D+01 0.118894 0.273764 Vib (V=0) 33 0.121157D+01 0.083349 0.191918 Vib (V=0) 34 0.117905D+01 0.071531 0.164707 Vib (V=0) 35 0.115602D+01 0.062966 0.144985 Vib (V=0) 36 0.115571D+01 0.062850 0.144719 Vib (V=0) 37 0.115518D+01 0.062650 0.144256 Vib (V=0) 38 0.115398D+01 0.062199 0.143217 Vib (V=0) 39 0.115290D+01 0.061791 0.142279 Vib (V=0) 40 0.114992D+01 0.060667 0.139690 Vib (V=0) 41 0.112920D+01 0.052770 0.121507 Vib (V=0) 42 0.112369D+01 0.050646 0.116616 Vib (V=0) 43 0.110147D+01 0.041971 0.096642 Vib (V=0) 44 0.109360D+01 0.038858 0.089475 Vib (V=0) 45 0.109190D+01 0.038185 0.087923 Vib (V=0) 46 0.108800D+01 0.036630 0.084344 Vib (V=0) 47 0.107476D+01 0.031311 0.072096 Vib (V=0) 48 0.107268D+01 0.030472 0.070164 Vib (V=0) 49 0.106134D+01 0.025853 0.059529 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.523992D+09 8.719325 20.076987 Rotational 0.393279D+08 7.594701 17.487445 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009526 -0.000009337 -0.000002614 2 6 0.000000049 0.000003963 0.000001573 3 6 -0.000000955 -0.000001753 0.000002239 4 6 0.000000218 0.000003879 0.000010979 5 6 0.000001529 0.000000920 0.000011560 6 6 -0.000000721 0.000019944 -0.000001673 7 6 -0.000003134 -0.000017318 -0.000005191 8 6 0.000003007 0.000003666 0.000003955 9 6 0.000001333 -0.000004235 -0.000005076 10 6 -0.000000528 0.000001395 0.000003324 11 6 -0.000000899 0.000000045 0.000001908 12 6 -0.000002675 0.000002927 -0.000001789 13 1 0.000000678 0.000000322 0.000001163 14 1 0.000001002 -0.000000993 -0.000000475 15 1 0.000000508 -0.000000735 -0.000000750 16 1 -0.000000902 0.000000144 0.000000548 17 1 0.000000474 -0.000001129 -0.000001251 18 6 0.000003560 -0.000004277 -0.000010236 19 6 -0.000000375 -0.000000717 0.000000552 20 6 -0.000000532 0.000000502 0.000001067 21 6 -0.000001879 -0.000000450 0.000001694 22 6 0.000003686 -0.000000682 -0.000003282 23 6 0.000000485 0.000003939 0.000006330 24 1 -0.000000505 -0.000000504 -0.000000514 25 1 0.000000275 -0.000000344 0.000001194 26 1 0.000001139 0.000000344 0.000000104 27 1 0.000000472 0.000000307 -0.000001161 28 1 -0.000000366 0.000000907 0.000000063 29 6 -0.000010211 -0.000005234 -0.000001185 30 8 0.000005324 0.000003885 -0.000002004 31 6 0.000000748 -0.000004075 -0.000002521 32 6 -0.000000714 0.000002845 0.000002703 33 6 0.000000804 -0.000000449 0.000000876 34 6 -0.000002550 -0.000001017 -0.000000754 35 6 0.000000775 0.000002337 -0.000000954 36 6 0.000001344 -0.000000327 -0.000001987 37 1 -0.000000155 -0.000000531 -0.000001308 38 1 0.000000441 0.000000060 0.000000316 39 1 0.000000409 0.000001374 0.000000648 40 1 0.000000282 0.000001001 0.000000025 41 1 -0.000000343 -0.000000993 -0.000002115 42 6 -0.000003860 -0.000001337 -0.000007361 43 6 0.000002146 0.000000914 0.000002861 44 6 -0.000000787 0.000001845 0.000000363 45 6 -0.000000220 0.000003268 -0.000001843 46 6 0.000000762 -0.000004847 0.000003044 47 6 -0.000000466 0.000003366 -0.000002443 48 1 0.000000481 -0.000000292 0.000000562 49 1 -0.000000827 0.000001887 0.000000551 50 1 0.000000360 0.000000295 0.000000492 51 1 0.000000742 -0.000000967 -0.000000365 52 1 -0.000000071 -0.000000154 -0.000000571 53 6 0.000003164 -0.000000365 0.000003470 54 6 0.000000331 -0.000002191 -0.000000757 55 6 -0.000000388 -0.000001364 0.000000007 56 6 0.000000797 -0.000001349 -0.000003673 57 6 -0.000001813 0.000001743 0.000004012 58 6 -0.000001064 -0.000000064 -0.000003811 59 1 -0.000000697 0.000001227 0.000001873 60 1 -0.000000209 -0.000001628 -0.000000141 61 1 -0.000000329 -0.000000373 0.000000842 62 1 -0.000000597 0.000000738 0.000000344 63 1 -0.000000627 0.000001080 -0.000000362 64 6 -0.000002870 -0.000000531 -0.000003480 65 6 0.000000058 0.000000248 0.000000372 66 6 -0.000000411 0.000000306 0.000001740 67 6 0.000001300 -0.000002208 0.000000503 68 6 -0.000000648 0.000000480 -0.000000928 69 6 -0.000001528 0.000001655 0.000001102 70 1 -0.000001020 -0.000001520 -0.000000666 71 1 -0.000001033 0.000000026 -0.000000336 72 1 -0.000000934 -0.000000433 -0.000001035 73 1 -0.000000666 -0.000000178 -0.000000896 74 1 0.000000302 0.000001117 0.000000541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019944 RMS 0.000003107 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013005 RMS 0.000001406 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 --- 0.00240 0.00376 0.00568 0.00680 0.00814 Eigenvalues --- 0.00874 0.01088 0.01171 0.01342 0.01480 Eigenvalues --- 0.01606 0.01636 0.01653 0.01675 0.01689 Eigenvalues --- 0.01713 0.01718 0.01721 0.01724 0.01728 Eigenvalues --- 0.01740 0.01744 0.01757 0.01773 0.01781 Eigenvalues --- 0.01795 0.01805 0.01900 0.01964 0.02248 Eigenvalues --- 0.02263 0.02275 0.02281 0.02288 0.02333 Eigenvalues --- 0.02354 0.02366 0.02370 0.02395 0.02399 Eigenvalues --- 0.02449 0.02460 0.02487 0.02503 0.02522 Eigenvalues --- 0.02528 0.02567 0.02590 0.02650 0.02654 Eigenvalues --- 0.02666 0.02682 0.02695 0.02725 0.02734 Eigenvalues --- 0.02736 0.02745 0.02749 0.02757 0.02778 Eigenvalues --- 0.02794 0.02810 0.02812 0.02815 0.02817 Eigenvalues --- 0.02849 0.03673 0.03785 0.04277 0.05773 Eigenvalues --- 0.06282 0.09592 0.09928 0.11033 0.11036 Eigenvalues --- 0.11041 0.11068 0.11070 0.11087 0.11603 Eigenvalues --- 0.11623 0.11642 0.11662 0.11755 0.11872 Eigenvalues --- 0.11989 0.12022 0.12065 0.12090 0.12154 Eigenvalues --- 0.12328 0.12339 0.12498 0.12502 0.12503 Eigenvalues --- 0.12511 0.12548 0.12569 0.12973 0.12998 Eigenvalues --- 0.13015 0.13083 0.13121 0.13190 0.13243 Eigenvalues --- 0.13527 0.14468 0.15849 0.16376 0.17025 Eigenvalues --- 0.17087 0.17651 0.17942 0.18483 0.18773 Eigenvalues --- 0.19165 0.19192 0.19255 0.19287 0.19333 Eigenvalues --- 0.19393 0.19406 0.19422 0.19443 0.19449 Eigenvalues --- 0.19459 0.19474 0.19486 0.19544 0.19576 Eigenvalues --- 0.19678 0.19780 0.19947 0.20600 0.22240 Eigenvalues --- 0.24318 0.25443 0.27704 0.28009 0.28471 Eigenvalues --- 0.28571 0.28794 0.28831 0.29710 0.30697 Eigenvalues --- 0.30936 0.31382 0.31714 0.32778 0.33506 Eigenvalues --- 0.33664 0.34392 0.35465 0.35836 0.35845 Eigenvalues --- 0.35851 0.35854 0.35868 0.35922 0.35954 Eigenvalues --- 0.35965 0.35968 0.35974 0.35994 0.36019 Eigenvalues --- 0.36141 0.36156 0.36169 0.36176 0.36193 Eigenvalues --- 0.36200 0.36237 0.36260 0.36386 0.36475 Eigenvalues --- 0.36482 0.36566 0.36644 0.36671 0.37198 Eigenvalues --- 0.38334 0.38891 0.40842 0.41500 0.41619 Eigenvalues --- 0.41722 0.41757 0.41776 0.41796 0.41852 Eigenvalues --- 0.41865 0.41913 0.42256 0.43500 0.45152 Eigenvalues --- 0.46600 0.46692 0.46710 0.46746 0.47035 Eigenvalues --- 0.47131 0.47157 0.47204 0.47209 0.47281 Eigenvalues --- 0.47397 0.47624 0.49812 0.51116 0.51120 Eigenvalues --- 0.51167 0.51188 0.51201 0.51295 0.53708 Eigenvalues --- 0.90639 Angle between quadratic step and forces= 65.67 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00033579 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93441 0.00000 0.00000 0.00001 0.00001 2.93442 R2 2.92806 -0.00000 0.00000 -0.00002 -0.00002 2.92804 R3 2.98398 -0.00000 0.00000 -0.00001 -0.00001 2.98397 R4 2.86398 0.00001 0.00000 0.00002 0.00002 2.86400 R5 2.57057 -0.00000 0.00000 -0.00000 -0.00000 2.57057 R6 2.79452 0.00000 0.00000 0.00000 0.00000 2.79452 R7 2.94749 -0.00000 0.00000 -0.00003 -0.00003 2.94747 R8 2.79965 -0.00001 0.00000 -0.00002 -0.00002 2.79963 R9 2.93730 -0.00000 0.00000 0.00000 0.00000 2.93731 R10 2.94525 0.00000 0.00000 0.00002 0.00002 2.94527 R11 2.86105 0.00000 0.00000 -0.00000 -0.00000 2.86105 R12 2.56361 0.00000 0.00000 -0.00000 -0.00000 2.56361 R13 2.80084 0.00001 0.00000 0.00003 0.00003 2.80086 R14 2.80532 0.00001 0.00000 0.00005 0.00005 2.80537 R15 2.65456 -0.00000 0.00000 -0.00001 -0.00001 2.65455 R16 2.65554 -0.00000 0.00000 -0.00000 -0.00000 2.65553 R17 2.63567 0.00000 0.00000 0.00001 0.00001 2.63568 R18 2.05105 -0.00000 0.00000 -0.00000 -0.00000 2.05104 R19 2.63784 -0.00000 0.00000 -0.00001 -0.00001 2.63783 R20 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R21 2.63843 -0.00000 0.00000 0.00000 0.00000 2.63843 R22 2.05345 0.00000 0.00000 0.00000 0.00000 2.05345 R23 2.63500 -0.00000 0.00000 -0.00000 -0.00000 2.63500 R24 2.05373 0.00000 0.00000 0.00000 0.00000 2.05373 R25 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R26 2.65514 -0.00000 0.00000 -0.00001 -0.00001 2.65513 R27 2.65428 -0.00000 0.00000 -0.00001 -0.00001 2.65426 R28 2.63455 -0.00000 0.00000 -0.00000 -0.00000 2.63455 R29 2.05168 0.00000 0.00000 0.00001 0.00001 2.05169 R30 2.63876 0.00000 0.00000 0.00000 0.00000 2.63876 R31 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R32 2.63739 -0.00000 0.00000 -0.00001 -0.00001 2.63738 R33 2.05370 0.00000 0.00000 0.00000 0.00000 2.05371 R34 2.63584 0.00000 0.00000 0.00001 0.00001 2.63585 R35 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0.00091 0.00000 0.00000 0.00007 0.00007 0.00098 D133 -0.00016 0.00000 0.00000 0.00001 0.00001 -0.00015 D134 3.14146 0.00000 0.00000 0.00002 0.00002 3.14148 D135 -3.14154 0.00000 0.00000 0.00001 0.00001 -3.14153 D136 0.00008 0.00000 0.00000 0.00002 0.00002 0.00010 D137 0.00039 -0.00000 0.00000 -0.00001 -0.00001 0.00037 D138 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D139 -3.14123 -0.00000 0.00000 -0.00003 -0.00003 -3.14125 D140 0.00038 -0.00000 0.00000 -0.00001 -0.00001 0.00037 D141 0.00008 0.00000 0.00000 0.00001 0.00001 0.00008 D142 -3.14108 -0.00000 0.00000 0.00003 0.00003 -3.14105 D143 -3.14153 -0.00000 0.00000 -0.00001 -0.00001 -3.14153 D144 0.00051 -0.00000 0.00000 0.00001 0.00001 0.00052 D145 -3.13859 0.00000 0.00000 -0.00000 -0.00000 -3.13859 D146 -0.00152 0.00000 0.00000 -0.00001 -0.00001 -0.00153 D147 0.00464 0.00000 0.00000 0.00001 0.00001 0.00465 D148 -3.14148 0.00000 0.00000 0.00001 0.00001 -3.14147 D149 3.13278 -0.00000 0.00000 -0.00000 -0.00000 3.13278 D150 -0.00586 -0.00000 0.00000 -0.00001 -0.00001 -0.00587 D151 -0.01048 -0.00000 0.00000 -0.00002 -0.00002 -0.01050 D152 3.13407 -0.00000 0.00000 -0.00002 -0.00002 3.13405 D153 0.00234 0.00000 0.00000 0.00001 0.00001 0.00235 D154 -3.14090 0.00000 0.00000 0.00002 0.00002 -3.14088 D155 -3.13468 0.00000 0.00000 0.00001 0.00001 -3.13467 D156 0.00526 0.00000 0.00000 0.00003 0.00003 0.00529 D157 -0.00359 -0.00000 0.00000 -0.00001 -0.00001 -0.00360 D158 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D159 3.13966 -0.00000 0.00000 -0.00003 -0.00003 3.13963 D160 -0.00065 -0.00000 0.00000 -0.00002 -0.00002 -0.00067 D161 -0.00223 0.00000 0.00000 0.00001 0.00001 -0.00223 D162 -3.14065 -0.00000 0.00000 -0.00002 -0.00002 -3.14067 D163 3.13808 -0.00000 0.00000 -0.00000 -0.00000 3.13807 D164 -0.00034 -0.00000 0.00000 -0.00003 -0.00003 -0.00037 D165 0.00938 0.00000 0.00000 0.00001 0.00001 0.00940 D166 -3.13517 0.00000 0.00000 0.00002 0.00002 -3.13516 D167 -3.13536 0.00000 0.00000 0.00003 0.00003 -3.13533 D168 0.00327 0.00000 0.00000 0.00004 0.00004 0.00330 D169 -3.12782 0.00000 0.00000 0.00002 0.00002 -3.12779 D170 0.02199 0.00000 0.00000 0.00005 0.00005 0.02204 D171 0.02550 0.00000 0.00000 0.00002 0.00002 0.02552 D172 -3.10788 0.00000 0.00000 0.00005 0.00005 -3.10783 D173 3.12154 -0.00000 0.00000 -0.00003 -0.00003 3.12151 D174 -0.03938 -0.00000 0.00000 -0.00002 -0.00002 -0.03940 D175 -0.03177 -0.00000 0.00000 -0.00003 -0.00003 -0.03180 D176 3.09051 -0.00000 0.00000 -0.00002 -0.00002 3.09048 D177 -0.00382 -0.00000 0.00000 0.00000 0.00000 -0.00382 D178 -3.13875 0.00000 0.00000 0.00001 0.00001 -3.13874 D179 3.12957 -0.00000 0.00000 -0.00002 -0.00002 3.12954 D180 -0.00537 -0.00000 0.00000 -0.00001 -0.00001 -0.00537 D181 -0.01241 -0.00000 0.00000 -0.00002 -0.00002 -0.01243 D182 3.14156 -0.00000 0.00000 -0.00001 -0.00001 3.14155 D183 3.12248 -0.00000 0.00000 -0.00003 -0.00003 3.12244 D184 -0.00674 -0.00000 0.00000 -0.00003 -0.00003 -0.00677 D185 0.00622 0.00000 0.00000 0.00001 0.00001 0.00623 D186 -3.12476 -0.00000 0.00000 -0.00001 -0.00001 -3.12476 D187 3.13543 0.00000 0.00000 0.00001 0.00001 3.13544 D188 0.00446 -0.00000 0.00000 -0.00001 -0.00001 0.00445 D189 0.01636 0.00000 0.00000 0.00001 0.00001 0.01637 D190 -3.10600 0.00000 0.00000 0.00001 0.00001 -3.10600 D191 -3.13578 0.00000 0.00000 0.00003 0.00003 -3.13575 D192 0.02505 0.00000 0.00000 0.00002 0.00002 0.02507 D193 -3.06737 -0.00000 0.00000 0.00003 0.00003 -3.06734 D194 0.06850 -0.00000 0.00000 0.00002 0.00002 0.06852 D195 -0.03244 -0.00000 0.00000 -0.00001 -0.00001 -0.03245 D196 3.10343 -0.00000 0.00000 -0.00001 -0.00001 3.10342 D197 3.07094 -0.00000 0.00000 -0.00004 -0.00004 3.07090 D198 -0.06783 -0.00000 0.00000 -0.00005 -0.00005 -0.06788 D199 0.02992 -0.00000 0.00000 0.00000 0.00000 0.02992 D200 -3.10884 -0.00000 0.00000 -0.00001 -0.00001 -3.10886 D201 0.01319 0.00000 0.00000 0.00001 0.00001 0.01319 D202 -3.13466 -0.00000 0.00000 -0.00000 -0.00000 -3.13466 D203 -3.12279 0.00000 0.00000 0.00001 0.00001 -3.12277 D204 0.01256 0.00000 0.00000 0.00000 0.00000 0.01256 D205 0.00970 0.00000 0.00000 0.00000 0.00000 0.00970 D206 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D207 -3.12559 0.00000 0.00000 0.00001 0.00001 -3.12558 D208 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D209 -0.01229 -0.00000 0.00000 -0.00001 -0.00001 -0.01230 D210 3.12428 0.00000 0.00000 0.00000 0.00000 3.12428 D211 3.13936 -0.00000 0.00000 -0.00000 -0.00000 3.13936 D212 -0.00725 0.00000 0.00000 0.00001 0.00001 -0.00725 D213 -0.00789 0.00000 0.00000 0.00001 0.00001 -0.00788 D214 3.13089 0.00000 0.00000 0.00002 0.00002 3.13091 D215 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13868 D216 -0.00572 0.00000 0.00000 0.00001 0.00001 -0.00571 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001958 0.001800 NO RMS Displacement 0.000336 0.001200 YES Predicted change in Energy=-1.073516D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5528 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5495 -DE/DX = 0.0 ! ! R3 R(1,29) 1.579 -DE/DX = 0.0 ! ! R4 R(1,64) 1.5156 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3603 -DE/DX = 0.0 ! ! R6 R(2,53) 1.4788 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5597 -DE/DX = 0.0 ! ! R8 R(3,42) 1.4815 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5544 -DE/DX = 0.0 ! ! R10 R(4,29) 1.5586 -DE/DX = 0.0 ! ! R11 R(4,31) 1.514 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3566 -DE/DX = 0.0 ! ! R13 R(5,18) 1.4822 -DE/DX = 0.0 ! ! R14 R(6,7) 1.4845 -DE/DX = 0.0 ! ! R15 R(7,8) 1.4047 -DE/DX = 0.0 ! ! R16 R(7,12) 1.4052 -DE/DX = 0.0 ! ! R17 R(8,9) 1.3947 -DE/DX = 0.0 ! ! R18 R(8,17) 1.0854 -DE/DX = 0.0 ! ! R19 R(9,10) 1.3959 -DE/DX = 0.0 ! ! R20 R(9,16) 1.0869 -DE/DX = 0.0 ! ! R21 R(10,11) 1.3962 -DE/DX = 0.0 ! ! R22 R(10,15) 1.0866 -DE/DX = 0.0 ! ! R23 R(11,12) 1.3944 -DE/DX = 0.0 ! ! R24 R(11,14) 1.0868 -DE/DX = 0.0 ! ! R25 R(12,13) 1.0857 -DE/DX = 0.0 ! ! R26 R(18,19) 1.405 -DE/DX = 0.0 ! ! R27 R(18,23) 1.4046 -DE/DX = 0.0 ! ! R28 R(19,20) 1.3941 -DE/DX = 0.0 ! ! R29 R(19,28) 1.0857 -DE/DX = 0.0 ! ! R30 R(20,21) 1.3964 -DE/DX = 0.0 ! ! R31 R(20,27) 1.0868 -DE/DX = 0.0 ! ! R32 R(21,22) 1.3956 -DE/DX = 0.0 ! ! R33 R(21,26) 1.0868 -DE/DX = 0.0 ! ! R34 R(22,23) 1.3948 -DE/DX = 0.0 ! ! R35 R(22,25) 1.0869 -DE/DX = 0.0 ! ! R36 R(23,24) 1.0859 -DE/DX = 0.0 ! ! R37 R(29,30) 1.1974 -DE/DX = 0.0 ! ! R38 R(31,32) 1.4034 -DE/DX = 0.0 ! ! R39 R(31,36) 1.4051 -DE/DX = 0.0 ! ! R40 R(32,33) 1.3974 -DE/DX = 0.0 ! ! R41 R(32,41) 1.0829 -DE/DX = 0.0 ! ! R42 R(33,34) 1.3941 -DE/DX = 0.0 ! ! R43 R(33,40) 1.0871 -DE/DX = 0.0 ! ! R44 R(34,35) 1.3961 -DE/DX = 0.0 ! ! R45 R(34,39) 1.087 -DE/DX = 0.0 ! ! R46 R(35,36) 1.3933 -DE/DX = 0.0 ! ! R47 R(35,38) 1.0868 -DE/DX = 0.0 ! ! R48 R(36,37) 1.085 -DE/DX = 0.0 ! ! R49 R(42,43) 1.4051 -DE/DX = 0.0 ! ! R50 R(42,47) 1.4051 -DE/DX = 0.0 ! ! R51 R(43,44) 1.3946 -DE/DX = 0.0 ! ! R52 R(43,52) 1.0861 -DE/DX = 0.0 ! ! R53 R(44,45) 1.396 -DE/DX = 0.0 ! ! R54 R(44,51) 1.0869 -DE/DX = 0.0 ! ! R55 R(45,46) 1.3963 -DE/DX = 0.0 ! ! R56 R(45,50) 1.0867 -DE/DX = 0.0 ! ! R57 R(46,47) 1.3946 -DE/DX = 0.0 ! ! R58 R(46,49) 1.0868 -DE/DX = 0.0 ! ! R59 R(47,48) 1.0857 -DE/DX = 0.0 ! ! R60 R(53,54) 1.4083 -DE/DX = 0.0 ! ! R61 R(53,58) 1.407 -DE/DX = 0.0 ! ! R62 R(54,55) 1.393 -DE/DX = 0.0 ! ! R63 R(54,63) 1.084 -DE/DX = 0.0 ! ! R64 R(55,56) 1.3964 -DE/DX = 0.0 ! ! R65 R(55,62) 1.0869 -DE/DX = 0.0 ! ! R66 R(56,57) 1.3952 -DE/DX = 0.0 ! ! R67 R(56,61) 1.0867 -DE/DX = 0.0 ! ! R68 R(57,58) 1.3939 -DE/DX = 0.0 ! ! R69 R(57,60) 1.0868 -DE/DX = 0.0 ! ! R70 R(58,59) 1.0839 -DE/DX = 0.0 ! ! R71 R(64,65) 1.4012 -DE/DX = 0.0 ! ! R72 R(64,69) 1.4058 -DE/DX = 0.0 ! ! R73 R(65,66) 1.3971 -DE/DX = 0.0 ! ! R74 R(65,74) 1.0816 -DE/DX = 0.0 ! ! R75 R(66,67) 1.3931 -DE/DX = 0.0 ! ! R76 R(66,73) 1.087 -DE/DX = 0.0 ! ! R77 R(67,68) 1.3959 -DE/DX = 0.0 ! ! R78 R(67,72) 1.0869 -DE/DX = 0.0 ! ! R79 R(68,69) 1.3923 -DE/DX = 0.0 ! ! R80 R(68,71) 1.0868 -DE/DX = 0.0 ! ! R81 R(69,70) 1.0853 -DE/DX = 0.0 ! ! A1 A(2,1,6) 108.0383 -DE/DX = 0.0 ! ! A2 A(2,1,29) 94.8207 -DE/DX = 0.0 ! ! A3 A(2,1,64) 118.5518 -DE/DX = 0.0 ! ! A4 A(6,1,29) 95.2742 -DE/DX = 0.0 ! ! A5 A(6,1,64) 122.3637 -DE/DX = 0.0 ! ! A6 A(29,1,64) 111.7234 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.1467 -DE/DX = 0.0 ! ! A8 A(1,2,53) 124.2296 -DE/DX = 0.0 ! ! A9 A(3,2,53) 127.6233 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.1216 -DE/DX = 0.0 ! ! A11 A(2,3,42) 127.4297 -DE/DX = 0.0 ! ! A12 A(4,3,42) 123.3593 -DE/DX = 0.0 ! ! A13 A(3,4,5) 107.085 -DE/DX = 0.0 ! ! A14 A(3,4,29) 94.8533 -DE/DX = 0.0 ! ! A15 A(3,4,31) 117.3539 -DE/DX = 0.0 ! ! A16 A(5,4,29) 95.0772 -DE/DX = 0.0 ! ! A17 A(5,4,31) 117.7085 -DE/DX = 0.0 ! ! A18 A(29,4,31) 120.5579 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.0019 -DE/DX = 0.0 ! ! A20 A(4,5,18) 124.5277 -DE/DX = 0.0 ! ! A21 A(6,5,18) 126.4369 -DE/DX = 0.0 ! ! A22 A(1,6,5) 108.5256 -DE/DX = 0.0 ! ! A23 A(1,6,7) 126.8874 -DE/DX = 0.0 ! ! A24 A(5,6,7) 124.5731 -DE/DX = 0.0 ! ! A25 A(6,7,8) 121.1528 -DE/DX = 0.0 ! ! A26 A(6,7,12) 120.4917 -DE/DX = 0.0 ! ! A27 A(8,7,12) 118.337 -DE/DX = 0.0 ! ! A28 A(7,8,9) 120.8217 -DE/DX = 0.0 ! ! A29 A(7,8,17) 119.5552 -DE/DX = 0.0 ! ! A30 A(9,8,17) 119.6098 -DE/DX = 0.0 ! ! A31 A(8,9,10) 120.2502 -DE/DX = 0.0 ! ! A32 A(8,9,16) 119.6142 -DE/DX = 0.0 ! ! A33 A(10,9,16) 120.1354 -DE/DX = 0.0 ! ! A34 A(9,10,11) 119.5193 -DE/DX = 0.0 ! ! A35 A(9,10,15) 120.2349 -DE/DX = 0.0 ! ! A36 A(11,10,15) 120.2456 -DE/DX = 0.0 ! ! A37 A(10,11,12) 120.2592 -DE/DX = 0.0 ! ! A38 A(10,11,14) 120.1369 -DE/DX = 0.0 ! ! A39 A(12,11,14) 119.6039 -DE/DX = 0.0 ! ! A40 A(7,12,11) 120.8093 -DE/DX = 0.0 ! ! A41 A(7,12,13) 119.1573 -DE/DX = 0.0 ! ! A42 A(11,12,13) 120.0325 -DE/DX = 0.0 ! ! A43 A(5,18,19) 121.2804 -DE/DX = 0.0 ! ! A44 A(5,18,23) 120.211 -DE/DX = 0.0 ! ! A45 A(19,18,23) 118.507 -DE/DX = 0.0 ! ! A46 A(18,19,20) 120.6559 -DE/DX = 0.0 ! ! A47 A(18,19,28) 119.5205 -DE/DX = 0.0 ! ! A48 A(20,19,28) 119.8234 -DE/DX = 0.0 ! ! A49 A(19,20,21) 120.2983 -DE/DX = 0.0 ! ! A50 A(19,20,27) 119.5694 -DE/DX = 0.0 ! ! A51 A(21,20,27) 120.1322 -DE/DX = 0.0 ! ! A52 A(20,21,22) 119.5864 -DE/DX = 0.0 ! ! A53 A(20,21,26) 120.1987 -DE/DX = 0.0 ! ! A54 A(22,21,26) 120.2148 -DE/DX = 0.0 ! ! A55 A(21,22,23) 120.1879 -DE/DX = 0.0 ! ! A56 A(21,22,25) 120.1758 -DE/DX = 0.0 ! ! A57 A(23,22,25) 119.6361 -DE/DX = 0.0 ! ! A58 A(18,23,22) 120.7628 -DE/DX = 0.0 ! ! A59 A(18,23,24) 119.2513 -DE/DX = 0.0 ! ! A60 A(22,23,24) 119.9855 -DE/DX = 0.0 ! ! A61 A(1,29,4) 97.2801 -DE/DX = 0.0 ! ! A62 A(1,29,30) 129.3922 -DE/DX = 0.0 ! ! A63 A(4,29,30) 133.3247 -DE/DX = 0.0 ! ! A64 A(4,31,32) 121.9847 -DE/DX = 0.0 ! ! A65 A(4,31,36) 119.7188 -DE/DX = 0.0 ! ! A66 A(32,31,36) 118.296 -DE/DX = 0.0 ! ! A67 A(31,32,33) 120.5813 -DE/DX = 0.0 ! ! A68 A(31,32,41) 119.6545 -DE/DX = 0.0 ! ! A69 A(33,32,41) 119.7642 -DE/DX = 0.0 ! ! A70 A(32,33,34) 120.5328 -DE/DX = 0.0 ! ! A71 A(32,33,40) 119.3313 -DE/DX = 0.0 ! ! A72 A(34,33,40) 120.1359 -DE/DX = 0.0 ! ! A73 A(33,34,35) 119.3704 -DE/DX = 0.0 ! ! A74 A(33,34,39) 120.3532 -DE/DX = 0.0 ! ! A75 A(35,34,39) 120.2763 -DE/DX = 0.0 ! ! A76 A(34,35,36) 120.1936 -DE/DX = 0.0 ! ! A77 A(34,35,38) 120.2553 -DE/DX = 0.0 ! ! A78 A(36,35,38) 119.5511 -DE/DX = 0.0 ! ! A79 A(31,36,35) 121.0259 -DE/DX = 0.0 ! ! A80 A(31,36,37) 119.6738 -DE/DX = 0.0 ! ! A81 A(35,36,37) 119.3004 -DE/DX = 0.0 ! ! A82 A(3,42,43) 119.8187 -DE/DX = 0.0 ! ! A83 A(3,42,47) 121.6724 -DE/DX = 0.0 ! ! A84 A(43,42,47) 118.5088 -DE/DX = 0.0 ! ! A85 A(42,43,44) 120.7709 -DE/DX = 0.0 ! ! A86 A(42,43,52) 119.1628 -DE/DX = 0.0 ! ! A87 A(44,43,52) 120.0657 -DE/DX = 0.0 ! ! A88 A(43,44,45) 120.1839 -DE/DX = 0.0 ! ! A89 A(43,44,51) 119.6491 -DE/DX = 0.0 ! ! A90 A(45,44,51) 120.1669 -DE/DX = 0.0 ! ! A91 A(44,45,46) 119.5871 -DE/DX = 0.0 ! ! A92 A(44,45,50) 120.2138 -DE/DX = 0.0 ! ! A93 A(46,45,50) 120.1991 -DE/DX = 0.0 ! ! A94 A(45,46,47) 120.3152 -DE/DX = 0.0 ! ! A95 A(45,46,49) 120.1279 -DE/DX = 0.0 ! ! A96 A(47,46,49) 119.5567 -DE/DX = 0.0 ! ! A97 A(42,47,46) 120.6314 -DE/DX = 0.0 ! ! A98 A(42,47,48) 119.5212 -DE/DX = 0.0 ! ! A99 A(46,47,48) 119.8472 -DE/DX = 0.0 ! ! A100 A(2,53,54) 121.169 -DE/DX = 0.0 ! ! A101 A(2,53,58) 121.0435 -DE/DX = 0.0 ! ! A102 A(54,53,58) 117.7841 -DE/DX = 0.0 ! ! A103 A(53,54,55) 121.0086 -DE/DX = 0.0 ! ! A104 A(53,54,63) 119.5267 -DE/DX = 0.0 ! ! A105 A(55,54,63) 119.463 -DE/DX = 0.0 ! ! A106 A(54,55,56) 120.4151 -DE/DX = 0.0 ! ! A107 A(54,55,62) 119.4458 -DE/DX = 0.0 ! ! A108 A(56,55,62) 120.138 -DE/DX = 0.0 ! ! A109 A(55,56,57) 119.3315 -DE/DX = 0.0 ! ! A110 A(55,56,61) 120.3309 -DE/DX = 0.0 ! ! A111 A(57,56,61) 120.3338 -DE/DX = 0.0 ! ! A112 A(56,57,58) 120.2947 -DE/DX = 0.0 ! ! A113 A(56,57,60) 120.1989 -DE/DX = 0.0 ! ! A114 A(58,57,60) 119.5036 -DE/DX = 0.0 ! ! A115 A(53,58,57) 121.1416 -DE/DX = 0.0 ! ! A116 A(53,58,59) 119.6565 -DE/DX = 0.0 ! ! A117 A(57,58,59) 119.1928 -DE/DX = 0.0 ! ! A118 A(1,64,65) 123.7551 -DE/DX = 0.0 ! ! A119 A(1,64,69) 118.1776 -DE/DX = 0.0 ! ! A120 A(65,64,69) 117.7951 -DE/DX = 0.0 ! ! A121 A(64,65,66) 120.9114 -DE/DX = 0.0 ! ! A122 A(64,65,74) 120.4489 -DE/DX = 0.0 ! ! A123 A(66,65,74) 118.6389 -DE/DX = 0.0 ! ! A124 A(65,66,67) 120.5663 -DE/DX = 0.0 ! ! A125 A(65,66,73) 119.2373 -DE/DX = 0.0 ! ! A126 A(67,66,73) 120.1954 -DE/DX = 0.0 ! ! A127 A(66,67,68) 119.1693 -DE/DX = 0.0 ! ! A128 A(66,67,72) 120.4404 -DE/DX = 0.0 ! ! A129 A(68,67,72) 120.3878 -DE/DX = 0.0 ! ! A130 A(67,68,69) 120.1898 -DE/DX = 0.0 ! ! A131 A(67,68,71) 120.273 -DE/DX = 0.0 ! ! A132 A(69,68,71) 119.5366 -DE/DX = 0.0 ! ! A133 A(64,69,68) 121.3403 -DE/DX = 0.0 ! ! A134 A(64,69,70) 119.5614 -DE/DX = 0.0 ! ! A135 A(68,69,70) 119.0981 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 61.9047 -DE/DX = 0.0 ! ! D2 D(6,1,2,53) -118.318 -DE/DX = 0.0 ! ! D3 D(29,1,2,3) -35.2461 -DE/DX = 0.0 ! ! D4 D(29,1,2,53) 144.5312 -DE/DX = 0.0 ! ! D5 D(64,1,2,3) -153.1998 -DE/DX = 0.0 ! ! D6 D(64,1,2,53) 26.5776 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -63.2762 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 115.4099 -DE/DX = 0.0 ! ! D9 D(29,1,6,5) 33.5478 -DE/DX = 0.0 ! ! D10 D(29,1,6,7) -147.7661 -DE/DX = 0.0 ! ! D11 D(64,1,6,5) 153.4524 -DE/DX = 0.0 ! ! D12 D(64,1,6,7) -27.8615 -DE/DX = 0.0 ! ! D13 D(2,1,29,4) 54.9439 -DE/DX = 0.0 ! ! D14 D(2,1,29,30) -124.485 -DE/DX = 0.0 ! ! D15 D(6,1,29,4) -53.7104 -DE/DX = 0.0 ! ! D16 D(6,1,29,30) 126.8606 -DE/DX = 0.0 ! ! D17 D(64,1,29,4) 178.3055 -DE/DX = 0.0 ! ! D18 D(64,1,29,30) -1.1235 -DE/DX = 0.0 ! ! D19 D(2,1,64,65) -146.1523 -DE/DX = 0.0 ! ! D20 D(2,1,64,69) 39.9826 -DE/DX = 0.0 ! ! D21 D(6,1,64,65) -6.4952 -DE/DX = 0.0 ! ! D22 D(6,1,64,69) 179.6397 -DE/DX = 0.0 ! ! D23 D(29,1,64,65) 105.1981 -DE/DX = 0.0 ! ! D24 D(29,1,64,69) -68.667 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 1.21 -DE/DX = 0.0 ! ! D26 D(1,2,3,42) -175.412 -DE/DX = 0.0 ! ! D27 D(53,2,3,4) -178.5575 -DE/DX = 0.0 ! ! D28 D(53,2,3,42) 4.8205 -DE/DX = 0.0 ! ! D29 D(1,2,53,54) -144.8573 -DE/DX = 0.0 ! ! D30 D(1,2,53,58) 34.449 -DE/DX = 0.0 ! ! D31 D(3,2,53,54) 34.8755 -DE/DX = 0.0 ! ! D32 D(3,2,53,58) -145.8182 -DE/DX = 0.0 ! ! D33 D(2,3,4,5) -62.9626 -DE/DX = 0.0 ! ! D34 D(2,3,4,29) 33.8726 -DE/DX = 0.0 ! ! D35 D(2,3,4,31) 162.0718 -DE/DX = 0.0 ! ! D36 D(42,3,4,5) 113.8259 -DE/DX = 0.0 ! ! D37 D(42,3,4,29) -149.3389 -DE/DX = 0.0 ! ! D38 D(42,3,4,31) -21.1396 -DE/DX = 0.0 ! ! D39 D(2,3,42,43) 62.3052 -DE/DX = 0.0 ! ! D40 D(2,3,42,47) -117.7922 -DE/DX = 0.0 ! ! D41 D(4,3,42,43) -113.873 -DE/DX = 0.0 ! ! D42 D(4,3,42,47) 66.0296 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) 61.7455 -DE/DX = 0.0 ! ! D44 D(3,4,5,18) -116.264 -DE/DX = 0.0 ! ! D45 D(29,4,5,6) -34.9254 -DE/DX = 0.0 ! ! D46 D(29,4,5,18) 147.065 -DE/DX = 0.0 ! ! D47 D(31,4,5,6) -163.4746 -DE/DX = 0.0 ! ! D48 D(31,4,5,18) 18.5158 -DE/DX = 0.0 ! ! D49 D(3,4,29,1) -53.9401 -DE/DX = 0.0 ! ! D50 D(3,4,29,30) 125.4533 -DE/DX = 0.0 ! ! D51 D(5,4,29,1) 53.731 -DE/DX = 0.0 ! ! D52 D(5,4,29,30) -126.8756 -DE/DX = 0.0 ! ! D53 D(31,4,29,1) -179.7885 -DE/DX = 0.0 ! ! D54 D(31,4,29,30) -0.3951 -DE/DX = 0.0 ! ! D55 D(3,4,31,32) -113.2355 -DE/DX = 0.0 ! ! D56 D(3,4,31,36) 66.5199 -DE/DX = 0.0 ! ! D57 D(5,4,31,32) 116.5746 -DE/DX = 0.0 ! ! D58 D(5,4,31,36) -63.67 -DE/DX = 0.0 ! ! D59 D(29,4,31,32) 1.3502 -DE/DX = 0.0 ! ! D60 D(29,4,31,36) -178.8944 -DE/DX = 0.0 ! ! D61 D(4,5,6,1) 0.5636 -DE/DX = 0.0 ! ! D62 D(4,5,6,7) -178.1602 -DE/DX = 0.0 ! ! D63 D(18,5,6,1) 178.5252 -DE/DX = 0.0 ! ! D64 D(18,5,6,7) -0.1985 -DE/DX = 0.0 ! ! D65 D(4,5,18,19) -64.1072 -DE/DX = 0.0 ! ! D66 D(4,5,18,23) 116.3692 -DE/DX = 0.0 ! ! D67 D(6,5,18,19) 118.2322 -DE/DX = 0.0 ! ! D68 D(6,5,18,23) -61.2913 -DE/DX = 0.0 ! ! D69 D(1,6,7,8) -59.6617 -DE/DX = 0.0 ! ! D70 D(1,6,7,12) 121.9335 -DE/DX = 0.0 ! ! D71 D(5,6,7,8) 118.8252 -DE/DX = 0.0 ! ! D72 D(5,6,7,12) -59.5796 -DE/DX = 0.0 ! ! D73 D(6,7,8,9) -178.8188 -DE/DX = 0.0 ! ! D74 D(6,7,8,17) -0.1502 -DE/DX = 0.0 ! ! D75 D(12,7,8,9) -0.3805 -DE/DX = 0.0 ! ! D76 D(12,7,8,17) 178.288 -DE/DX = 0.0 ! ! D77 D(6,7,12,11) 179.059 -DE/DX = 0.0 ! ! D78 D(6,7,12,13) -1.2896 -DE/DX = 0.0 ! ! D79 D(8,7,12,11) 0.61 -DE/DX = 0.0 ! ! D80 D(8,7,12,13) -179.7386 -DE/DX = 0.0 ! ! D81 D(7,8,9,10) -0.1419 -DE/DX = 0.0 ! ! D82 D(7,8,9,16) 179.6896 -DE/DX = 0.0 ! ! D83 D(17,8,9,10) -178.8097 -DE/DX = 0.0 ! ! D84 D(17,8,9,16) 1.0217 -DE/DX = 0.0 ! ! D85 D(8,9,10,11) 0.4426 -DE/DX = 0.0 ! ! D86 D(8,9,10,15) -179.7256 -DE/DX = 0.0 ! ! D87 D(16,9,10,11) -179.3879 -DE/DX = 0.0 ! ! D88 D(16,9,10,15) 0.4438 -DE/DX = 0.0 ! ! D89 D(9,10,11,12) -0.2143 -DE/DX = 0.0 ! ! D90 D(9,10,11,14) 179.7524 -DE/DX = 0.0 ! ! D91 D(15,10,11,12) 179.954 -DE/DX = 0.0 ! ! D92 D(15,10,11,14) -0.0793 -DE/DX = 0.0 ! ! D93 D(10,11,12,7) -0.3187 -DE/DX = 0.0 ! ! D94 D(10,11,12,13) -179.967 -DE/DX = 0.0 ! ! D95 D(14,11,12,7) 179.7144 -DE/DX = 0.0 ! ! D96 D(14,11,12,13) 0.0661 -DE/DX = 0.0 ! ! D97 D(5,18,19,20) -179.1226 -DE/DX = 0.0 ! ! D98 D(5,18,19,28) 0.7412 -DE/DX = 0.0 ! ! D99 D(23,18,19,20) 0.4089 -DE/DX = 0.0 ! ! D100 D(23,18,19,28) -179.7273 -DE/DX = 0.0 ! ! D101 D(5,18,23,22) 179.4371 -DE/DX = 0.0 ! ! D102 D(5,18,23,24) -0.3432 -DE/DX = 0.0 ! ! D103 D(19,18,23,22) -0.0996 -DE/DX = 0.0 ! ! D104 D(19,18,23,24) -179.8798 -DE/DX = 0.0 ! ! D105 D(18,19,20,21) -0.4605 -DE/DX = 0.0 ! ! D106 D(18,19,20,27) 179.6507 -DE/DX = 0.0 ! ! D107 D(28,19,20,21) 179.6761 -DE/DX = 0.0 ! ! D108 D(28,19,20,27) -0.2126 -DE/DX = 0.0 ! ! D109 D(19,20,21,22) 0.1942 -DE/DX = 0.0 ! ! D110 D(19,20,21,26) -179.8061 -DE/DX = 0.0 ! ! D111 D(27,20,21,22) -179.9177 -DE/DX = 0.0 ! ! D112 D(27,20,21,26) 0.082 -DE/DX = 0.0 ! ! D113 D(20,21,22,23) 0.1142 -DE/DX = 0.0 ! ! D114 D(20,21,22,25) 179.9967 -DE/DX = 0.0 ! ! D115 D(26,21,22,23) -179.8855 -DE/DX = 0.0 ! ! D116 D(26,21,22,25) -0.003 -DE/DX = 0.0 ! ! D117 D(21,22,23,18) -0.1603 -DE/DX = 0.0 ! ! D118 D(21,22,23,24) 179.6183 -DE/DX = 0.0 ! ! D119 D(25,22,23,18) 179.9565 -DE/DX = 0.0 ! ! D120 D(25,22,23,24) -0.2649 -DE/DX = 0.0 ! ! D121 D(4,31,32,33) 179.8147 -DE/DX = 0.0 ! ! D122 D(4,31,32,41) -0.2843 -DE/DX = 0.0 ! ! D123 D(36,31,32,33) 0.056 -DE/DX = 0.0 ! ! D124 D(36,31,32,41) 179.9569 -DE/DX = 0.0 ! ! D125 D(4,31,36,35) -179.8076 -DE/DX = 0.0 ! ! D126 D(4,31,36,37) 0.166 -DE/DX = 0.0 ! ! D127 D(32,31,36,35) -0.0432 -DE/DX = 0.0 ! ! D128 D(32,31,36,37) 179.9304 -DE/DX = 0.0 ! ! D129 D(31,32,33,34) -0.0309 -DE/DX = 0.0 ! ! D130 D(31,32,33,40) 179.957 -DE/DX = 0.0 ! ! D131 D(41,32,33,34) -179.9317 -DE/DX = 0.0 ! ! D132 D(41,32,33,40) 0.0562 -DE/DX = 0.0 ! ! D133 D(32,33,34,35) -0.0085 -DE/DX = 0.0 ! ! D134 D(32,33,34,39) 179.9934 -DE/DX = 0.0 ! ! D135 D(40,33,34,35) -179.9963 -DE/DX = 0.0 ! ! D136 D(40,33,34,39) 0.0056 -DE/DX = 0.0 ! ! D137 D(33,34,35,36) 0.0214 -DE/DX = 0.0 ! ! D138 D(33,34,35,38) -179.9771 -DE/DX = 0.0 ! ! D139 D(39,34,35,36) -179.9805 -DE/DX = 0.0 ! ! D140 D(39,34,35,38) 0.021 -DE/DX = 0.0 ! ! D141 D(34,35,36,31) 0.0048 -DE/DX = 0.0 ! ! D142 D(34,35,36,37) -179.9688 -DE/DX = 0.0 ! ! D143 D(38,35,36,31) -179.9966 -DE/DX = 0.0 ! ! D144 D(38,35,36,37) 0.0297 -DE/DX = 0.0 ! ! D145 D(3,42,43,44) -179.8279 -DE/DX = 0.0 ! ! D146 D(3,42,43,52) -0.0875 -DE/DX = 0.0 ! ! D147 D(47,42,43,44) 0.2664 -DE/DX = 0.0 ! ! D148 D(47,42,43,52) -179.9932 -DE/DX = 0.0 ! ! D149 D(3,42,47,46) 179.4948 -DE/DX = 0.0 ! ! D150 D(3,42,47,48) -0.3361 -DE/DX = 0.0 ! ! D151 D(43,42,47,46) -0.6013 -DE/DX = 0.0 ! ! D152 D(43,42,47,48) 179.5677 -DE/DX = 0.0 ! ! D153 D(42,43,44,45) 0.1344 -DE/DX = 0.0 ! ! D154 D(42,43,44,51) -179.9591 -DE/DX = 0.0 ! ! D155 D(52,43,44,45) -179.6036 -DE/DX = 0.0 ! ! D156 D(52,43,44,51) 0.3028 -DE/DX = 0.0 ! ! D157 D(43,44,45,46) -0.2065 -DE/DX = 0.0 ! ! D158 D(43,44,45,50) 179.8675 -DE/DX = 0.0 ! ! D159 D(51,44,45,46) 179.8875 -DE/DX = 0.0 ! ! D160 D(51,44,45,50) -0.0384 -DE/DX = 0.0 ! ! D161 D(44,45,46,47) -0.1277 -DE/DX = 0.0 ! ! D162 D(44,45,46,49) -179.9472 -DE/DX = 0.0 ! ! D163 D(50,45,46,47) 179.7983 -DE/DX = 0.0 ! ! D164 D(50,45,46,49) -0.0213 -DE/DX = 0.0 ! ! D165 D(45,46,47,42) 0.5384 -DE/DX = 0.0 ! ! D166 D(45,46,47,48) -179.6313 -DE/DX = 0.0 ! ! D167 D(49,46,47,42) -179.641 -DE/DX = 0.0 ! ! D168 D(49,46,47,48) 0.1893 -DE/DX = 0.0 ! ! D169 D(2,53,54,55) -179.2093 -DE/DX = 0.0 ! ! D170 D(2,53,54,63) 1.2625 -DE/DX = 0.0 ! ! D171 D(58,53,54,55) 1.4624 -DE/DX = 0.0 ! ! D172 D(58,53,54,63) -178.0657 -DE/DX = 0.0 ! ! D173 D(2,53,58,57) 178.8491 -DE/DX = 0.0 ! ! D174 D(2,53,58,59) -2.2574 -DE/DX = 0.0 ! ! D175 D(54,53,58,57) -1.8218 -DE/DX = 0.0 ! ! D176 D(54,53,58,59) 177.0717 -DE/DX = 0.0 ! ! D177 D(53,54,55,56) -0.2188 -DE/DX = 0.0 ! ! D178 D(53,54,55,62) -179.8364 -DE/DX = 0.0 ! ! D179 D(63,54,55,56) 179.3096 -DE/DX = 0.0 ! ! D180 D(63,54,55,62) -0.3079 -DE/DX = 0.0 ! ! D181 D(54,55,56,57) -0.712 -DE/DX = 0.0 ! ! D182 D(54,55,56,61) 179.9973 -DE/DX = 0.0 ! ! D183 D(62,55,56,57) 178.9029 -DE/DX = 0.0 ! ! D184 D(62,55,56,61) -0.3878 -DE/DX = 0.0 ! ! D185 D(55,56,57,58) 0.3569 -DE/DX = 0.0 ! ! D186 D(55,56,57,60) -179.0358 -DE/DX = 0.0 ! ! D187 D(61,56,57,58) 179.6475 -DE/DX = 0.0 ! ! D188 D(61,56,57,60) 0.2549 -DE/DX = 0.0 ! ! D189 D(56,57,58,53) 0.938 -DE/DX = 0.0 ! ! D190 D(56,57,58,59) -177.9605 -DE/DX = 0.0 ! ! D191 D(60,57,58,53) -179.6652 -DE/DX = 0.0 ! ! D192 D(60,57,58,59) 1.4363 -DE/DX = 0.0 ! ! D193 D(1,64,65,66) -175.7459 -DE/DX = 0.0 ! ! D194 D(1,64,65,74) 3.9259 -DE/DX = 0.0 ! ! D195 D(69,64,65,66) -1.859 -DE/DX = 0.0 ! ! D196 D(69,64,65,74) 177.8128 -DE/DX = 0.0 ! ! D197 D(1,64,69,68) 175.9496 -DE/DX = 0.0 ! ! D198 D(1,64,69,70) -3.8891 -DE/DX = 0.0 ! ! D199 D(65,64,69,68) 1.7143 -DE/DX = 0.0 ! ! D200 D(65,64,69,70) -178.1244 -DE/DX = 0.0 ! ! D201 D(64,65,66,67) 0.7559 -DE/DX = 0.0 ! ! D202 D(64,65,66,73) -179.6028 -DE/DX = 0.0 ! ! D203 D(74,65,66,67) -178.9217 -DE/DX = 0.0 ! ! D204 D(74,65,66,73) 0.7196 -DE/DX = 0.0 ! ! D205 D(65,66,67,68) 0.5555 -DE/DX = 0.0 ! ! D206 D(65,66,67,72) 179.9788 -DE/DX = 0.0 ! ! D207 D(73,66,67,68) -179.0823 -DE/DX = 0.0 ! ! D208 D(73,66,67,72) 0.3409 -DE/DX = 0.0 ! ! D209 D(66,67,68,69) -0.7046 -DE/DX = 0.0 ! ! D210 D(66,67,68,71) 179.0083 -DE/DX = 0.0 ! ! D211 D(72,67,68,69) 179.8718 -DE/DX = 0.0 ! ! D212 D(72,67,68,71) -0.4152 -DE/DX = 0.0 ! ! D213 D(67,68,69,64) -0.4517 -DE/DX = 0.0 ! ! D214 D(67,68,69,70) 179.3877 -DE/DX = 0.0 ! ! D215 D(71,68,69,64) 179.8332 -DE/DX = 0.0 ! ! D216 D(71,68,69,70) -0.3273 -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 0.113524D+01 0.288549D+01 0.962497D+01 x -0.646531D-02 -0.164332D-01 -0.548152D-01 y -0.105833D+01 -0.269001D+01 -0.897291D+01 z 0.410686D+00 0.104386D+01 0.348194D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.437799D+03 0.648751D+02 0.721833D+02 aniso 0.121143D+03 0.179515D+02 0.199737D+02 xx 0.501835D+03 0.743643D+02 0.827414D+02 yx 0.580951D+01 0.860880D+00 0.957858D+00 yy 0.382382D+03 0.566632D+02 0.630463D+02 zx 0.212486D+02 0.314872D+01 0.350342D+01 zy 0.279935D+02 0.414821D+01 0.461550D+01 zz 0.429179D+03 0.635978D+02 0.707621D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.02646109 0.00123402 -0.59462526 6 0.09719847 2.54662159 0.86370842 6 2.55845991 3.19711089 1.21994891 6 4.28568611 1.16002118 -0.02691616 6 3.78712822 -1.37105492 1.37766588 6 1.32969356 -2.03009399 1.06334114 6 0.13345723 -4.30155181 2.19440407 6 -1.89613073 -4.08369494 3.89145730 6 -2.98023604 -6.22423919 4.98211511 6 -2.06096448 -8.62575050 4.39398458 6 -0.03666959 -8.86866803 2.71930506 6 1.05388516 -6.72889319 1.63520223 1 2.62700007 -6.92593646 0.33309849 1 0.69904942 -10.72875548 2.25392298 1 -2.91142738 -10.29363000 5.23751224 1 -4.54295494 -6.01206814 6.29790851 1 -2.60226490 -2.22387642 4.39069567 6 5.70144290 -2.75551783 2.88210812 6 7.87543217 -3.77249307 1.74663496 6 9.64331068 -5.10016471 3.17938415 6 9.28332922 -5.42162321 5.77363377 6 7.13651903 -4.41146228 6.92541351 6 5.35987322 -3.09306734 5.49258055 1 3.68588885 -2.31971551 6.39311663 1 6.83813712 -4.65099314 8.94336324 1 10.66636291 -6.45202482 6.88861810 1 11.30773178 -5.88189356 2.26481356 1 8.17488027 -3.52278499 -0.26765575 6 2.43798229 0.59328150 -2.24937234 8 2.66850686 0.60024120 -4.50028747 6 7.00562819 1.88092133 -0.54445444 6 7.95145509 2.11688011 -3.01082945 6 10.47059257 2.79229720 -3.42480112 6 12.08623277 3.24426683 -1.39355625 6 11.16495498 3.01653712 1.06810490 6 8.65400195 2.34280648 1.48525729 1 7.96661334 2.17458774 3.40970260 1 12.40043491 3.36330505 2.67156922 1 14.04485977 3.76910125 -1.72191598 1 11.16318417 2.96277008 -5.35126920 1 6.71758465 1.76928249 -4.60598180 6 3.54938634 5.37846117 2.66833551 6 3.07464739 5.55812098 5.27465161 6 3.98363997 7.59847158 6.67316380 6 5.37945050 9.49968551 5.49152335 6 5.86630075 9.34118364 2.90310519 6 4.97012680 7.29566649 1.50380485 1 5.36669612 7.18116263 -0.50583275 1 6.95258793 10.81111182 1.96662860 1 6.08477618 11.09211804 6.57967709 1 3.59711470 7.70219884 8.68770435 1 1.97870516 4.08712312 6.19538920 6 -2.17474976 3.95631599 1.67633438 6 -2.21293130 6.61728408 1.69011613 6 -4.34583720 7.93879708 2.48601553 6 -6.50148211 6.64141927 3.28158688 6 -6.50923857 4.00508695 3.24521535 6 -4.38080291 2.68114449 2.43597104 1 -4.44533998 0.63525610 2.36158393 1 -8.18295233 2.96880792 3.83054250 1 -8.16399995 7.67497310 3.90203530 1 -4.32460669 9.99250188 2.47230463 1 -0.56288352 7.65389808 1.05841074 6 -2.25792580 -0.58162882 -2.22073359 6 -3.23491030 -3.01839355 -2.56636090 6 -5.24529227 -3.45137078 -4.22215583 6 -6.30400724 -1.46696814 -5.59036114 6 -5.31676452 0.96252187 -5.30451718 6 -3.31718436 1.39183021 -3.64924030 1 -2.56316543 3.29038551 -3.46718811 1 -6.09681463 2.53000453 -6.37806355 1 -7.86740149 -1.80827170 -6.87784976 1 -5.97089236 -5.36047893 -4.44171098 1 -2.43600108 -4.60724726 -1.55880111 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.113524D+01 0.288549D+01 0.962497D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.113524D+01 0.288549D+01 0.962497D+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 0.437799D+03 0.648751D+02 0.721833D+02 aniso 0.121143D+03 0.179515D+02 0.199737D+02 xx 0.502026D+03 0.743926D+02 0.827729D+02 yx 0.216486D+02 0.320800D+01 0.356938D+01 yy 0.441767D+03 0.654632D+02 0.728376D+02 zx 0.149841D+01 0.222041D+00 0.247054D+00 zy -0.501372D+01 -0.742957D+00 -0.826651D+00 zz 0.369603D+03 0.547695D+02 0.609393D+02 ---------------------------------------------------------------------- 1\1\GINC-COMPUTE-2-49\Freq\RB3LYP\6-31G(d)\C43H30O1\AVANAARTSEN\09-Apr -2019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq\\C43H30O\\0,1\C,0.0157917601,0.293526443,-0.1131441928\C,0.043 5768931,0.0612559441,1.4219554272\C,1.3435736553,0.0049701394,1.818474 2878\C,2.2655212004,0.2265208584,0.5800330781\C,2.0026910395,-0.949940 1095,-0.4012303395\C,0.7046105957,-0.9159772167,-0.7939313145\C,0.0728 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I AM NOT INTERESTED IN THIS OR THAT PHENOMENON, IN THE SPECTRUM OF THIS OR THAT ELEMENT. I WANT TO KNOW HIS THOUGHTS, THE REST ARE DETAILS. -- ALBERT EINSTEIN Job cpu time: 0 days 23 hours 19 minutes 53.6 seconds. Elapsed time: 1 days 0 hours 36 minutes 57.5 seconds. File lengths (MBytes): RWF= 3912 Int= 0 D2E= 0 Chk= 45 Scr= 1 Normal termination of Gaussian 16 at Tue Apr 9 11:50:54 2019.