Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/93727/Gau-102734.inp" -scrdir="/scratch/webmo-1704971/93727/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 102735. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 24-Jan-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------------------------- C29H27O3P Wittig lab trans-oxaphosphetane B3LYP/6-311+G(2d,p) ------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P O 1 B1 C 2 B2 1 A1 C 1 B3 2 A2 3 D1 0 C 4 B4 1 A3 2 D2 0 O 5 B5 4 A4 1 D3 0 O 5 B6 4 A5 1 D4 0 C 7 B7 5 A6 4 D5 0 C 8 B8 7 A7 5 D6 0 H 9 B9 8 A8 7 D7 0 H 9 B10 8 A9 7 D8 0 H 9 B11 8 A10 7 D9 0 H 8 B12 7 A11 5 D10 0 H 8 B13 7 A12 5 D11 0 H 4 B14 1 A13 2 D12 0 H 3 B15 4 A14 1 D13 0 C 3 B16 4 A15 1 D14 0 C 17 B17 3 A16 4 D15 0 C 18 B18 17 A17 3 D16 0 C 19 B19 18 A18 17 D17 0 C 20 B20 19 A19 18 D18 0 C 21 B21 20 A20 19 D19 0 H 22 B22 21 A21 20 D20 0 H 21 B23 20 A22 19 D21 0 H 20 B24 19 A23 18 D22 0 H 19 B25 18 A24 17 D23 0 H 18 B26 17 A25 3 D24 0 C 1 B27 2 A26 3 D25 0 C 28 B28 1 A27 2 D26 0 C 29 B29 28 A28 1 D27 0 C 30 B30 29 A29 28 D28 0 C 31 B31 30 A30 29 D29 0 C 32 B32 31 A31 30 D30 0 H 33 B33 32 A32 31 D31 0 H 32 B34 31 A33 30 D32 0 H 31 B35 30 A34 29 D33 0 H 30 B36 29 A35 28 D34 0 H 29 B37 28 A36 1 D35 0 C 1 B38 2 A37 3 D36 0 C 39 B39 1 A38 2 D37 0 C 40 B40 39 A39 1 D38 0 C 41 B41 40 A40 39 D39 0 C 42 B42 41 A41 40 D40 0 C 39 B43 1 A42 2 D41 0 H 44 B44 39 A43 1 D42 0 H 43 B45 44 A44 39 D43 0 H 42 B46 43 A45 44 D44 0 H 41 B47 42 A46 43 D45 0 H 40 B48 39 A47 1 D46 0 C 1 B49 2 A48 3 D47 0 C 50 B50 1 A49 2 D48 0 C 51 B51 50 A50 1 D49 0 C 52 B52 51 A51 50 D50 0 C 53 B53 52 A52 51 D51 0 C 50 B54 1 A53 2 D52 0 H 55 B55 50 A54 1 D53 0 H 54 B56 53 A55 52 D54 0 H 53 B57 52 A56 51 D55 0 H 52 B58 51 A57 50 D56 0 H 51 B59 50 A58 1 D57 0 Variables: B1 1.67384 B2 1.46463 B3 2.13742 B4 1.47907 B5 1.21886 B6 1.36589 B7 1.44289 B8 1.51785 B9 1.09528 B10 1.09496 B11 1.09569 B12 1.09463 B13 1.09491 B14 1.08945 B15 1.09324 B16 1.51068 B17 1.40103 B18 1.39465 B19 1.3968 B20 1.39549 B21 1.39558 B22 1.08771 B23 1.08696 B24 1.08682 B25 1.0871 B26 1.0863 B27 1.84276 B28 1.40222 B29 1.39402 B30 1.39584 B31 1.39551 B32 1.39694 B33 1.08513 B34 1.08701 B35 1.08664 B36 1.08647 B37 1.08633 B38 1.90394 B39 1.40443 B40 1.39807 B41 1.39426 B42 1.39623 B43 1.40518 B44 1.08662 B45 1.08716 B46 1.08703 B47 1.0873 B48 1.08314 B49 1.86438 B50 1.40343 B51 1.39688 B52 1.39384 B53 1.39696 B54 1.4064 B55 1.085 B56 1.08679 B57 1.08679 B58 1.0867 B59 1.08378 A1 104.11058 A2 72.2136 A3 118.76079 A4 126.22747 A5 111.59704 A6 115.6662 A7 107.58122 A8 111.03245 A9 110.96151 A10 109.91949 A11 108.92949 A12 108.86313 A13 110.00064 A14 110.50899 A15 117.12288 A16 121.82756 A17 120.53594 A18 120.28361 A19 119.56015 A20 120.07507 A21 119.88878 A22 120.16412 A23 120.20443 A24 119.68535 A25 119.70468 A26 117.58439 A27 117.03195 A28 120.33833 A29 120.22494 A30 119.68453 A31 120.32059 A32 119.42409 A33 120.17243 A34 120.16127 A35 119.58515 A36 119.91822 A37 89.26354 A38 123.43446 A39 120.96396 A40 120.40901 A41 119.36633 A42 118.7629 A43 119.92933 A44 119.73032 A45 120.2868 A46 120.10212 A47 119.52188 A48 128.00155 A49 120.72227 A50 120.6338 A51 120.26049 A52 119.58064 A53 120.64268 A54 120.24473 A55 120.15183 A56 120.23589 A57 119.49676 A58 120.10005 D1 -3.50711 D2 119.08293 D3 -83.01515 D4 94.58959 D5 -175.91746 D6 -178.60169 D7 -60.90908 D8 59.6307 D9 179.40927 D10 -57.171 D11 59.86862 D12 -110.3702 D13 109.41074 D14 -123.65649 D15 72.35711 D16 -177.76911 D17 0.14423 D18 -0.21317 D19 -0.10294 D20 -179.62832 D21 -179.60948 D22 -179.93217 D23 -179.74194 D24 2.74628 D25 82.34007 D26 16.73201 D27 -178.96819 D28 -0.24561 D29 0.10327 D30 0.25757 D31 -179.67062 D32 -179.43235 D33 -179.80676 D34 179.67906 D35 1.12974 D36 179.2628 D37 18.15866 D38 178.42538 D39 -0.01375 D40 -0.03946 D41 -163.54065 D42 1.8633 D43 -179.72131 D44 -179.84813 D45 -179.79789 D46 -2.14763 D47 -82.82545 D48 -65.85557 D49 178.00315 D50 1.48463 D51 -1.35201 D52 111.7727 D53 -0.79849 D54 -179.42752 D55 179.19334 D56 -179.05431 D57 -2.03893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6738 estimate D2E/DX2 ! ! R2 R(1,4) 2.1374 estimate D2E/DX2 ! ! R3 R(1,28) 1.8428 estimate D2E/DX2 ! ! R4 R(1,39) 1.9039 estimate D2E/DX2 ! ! R5 R(1,50) 1.8644 estimate D2E/DX2 ! ! R6 R(2,3) 1.4646 estimate D2E/DX2 ! ! R7 R(3,4) 1.5125 estimate D2E/DX2 ! ! R8 R(3,16) 1.0932 estimate D2E/DX2 ! ! R9 R(3,17) 1.5107 estimate D2E/DX2 ! ! R10 R(4,5) 1.4791 estimate D2E/DX2 ! ! R11 R(4,15) 1.0894 estimate D2E/DX2 ! ! R12 R(5,6) 1.2189 estimate D2E/DX2 ! ! R13 R(5,7) 1.3659 estimate D2E/DX2 ! ! R14 R(7,8) 1.4429 estimate D2E/DX2 ! ! R15 R(8,9) 1.5178 estimate D2E/DX2 ! ! R16 R(8,13) 1.0946 estimate D2E/DX2 ! ! R17 R(8,14) 1.0949 estimate D2E/DX2 ! ! R18 R(9,10) 1.0953 estimate D2E/DX2 ! ! R19 R(9,11) 1.095 estimate D2E/DX2 ! ! R20 R(9,12) 1.0957 estimate D2E/DX2 ! ! R21 R(17,18) 1.401 estimate D2E/DX2 ! ! R22 R(17,22) 1.4 estimate D2E/DX2 ! ! R23 R(18,19) 1.3947 estimate D2E/DX2 ! ! R24 R(18,27) 1.0863 estimate D2E/DX2 ! ! R25 R(19,20) 1.3968 estimate D2E/DX2 ! ! R26 R(19,26) 1.0871 estimate D2E/DX2 ! ! R27 R(20,21) 1.3955 estimate D2E/DX2 ! ! R28 R(20,25) 1.0868 estimate D2E/DX2 ! ! R29 R(21,22) 1.3956 estimate D2E/DX2 ! ! R30 R(21,24) 1.087 estimate D2E/DX2 ! ! R31 R(22,23) 1.0877 estimate D2E/DX2 ! ! R32 R(28,29) 1.4022 estimate D2E/DX2 ! ! R33 R(28,33) 1.4012 estimate D2E/DX2 ! ! R34 R(29,30) 1.394 estimate D2E/DX2 ! ! R35 R(29,38) 1.0863 estimate D2E/DX2 ! ! R36 R(30,31) 1.3958 estimate D2E/DX2 ! ! R37 R(30,37) 1.0865 estimate D2E/DX2 ! ! R38 R(31,32) 1.3955 estimate D2E/DX2 ! ! R39 R(31,36) 1.0866 estimate D2E/DX2 ! ! R40 R(32,33) 1.3969 estimate D2E/DX2 ! ! R41 R(32,35) 1.087 estimate D2E/DX2 ! ! R42 R(33,34) 1.0851 estimate D2E/DX2 ! ! R43 R(39,40) 1.4044 estimate D2E/DX2 ! ! R44 R(39,44) 1.4052 estimate D2E/DX2 ! ! R45 R(40,41) 1.3981 estimate D2E/DX2 ! ! R46 R(40,49) 1.0831 estimate D2E/DX2 ! ! R47 R(41,42) 1.3943 estimate D2E/DX2 ! ! R48 R(41,48) 1.0873 estimate D2E/DX2 ! ! R49 R(42,43) 1.3962 estimate D2E/DX2 ! ! R50 R(42,47) 1.087 estimate D2E/DX2 ! ! R51 R(43,44) 1.3945 estimate D2E/DX2 ! ! R52 R(43,46) 1.0872 estimate D2E/DX2 ! ! R53 R(44,45) 1.0866 estimate D2E/DX2 ! ! R54 R(50,51) 1.4034 estimate D2E/DX2 ! ! R55 R(50,55) 1.4064 estimate D2E/DX2 ! ! R56 R(51,52) 1.3969 estimate D2E/DX2 ! ! R57 R(51,60) 1.0838 estimate D2E/DX2 ! ! R58 R(52,53) 1.3938 estimate D2E/DX2 ! ! R59 R(52,59) 1.0867 estimate D2E/DX2 ! ! R60 R(53,54) 1.397 estimate D2E/DX2 ! ! R61 R(53,58) 1.0868 estimate D2E/DX2 ! ! R62 R(54,55) 1.3939 estimate D2E/DX2 ! ! R63 R(54,57) 1.0868 estimate D2E/DX2 ! ! R64 R(55,56) 1.085 estimate D2E/DX2 ! ! A1 A(2,1,4) 72.2136 estimate D2E/DX2 ! ! A2 A(2,1,28) 117.5844 estimate D2E/DX2 ! ! A3 A(2,1,39) 89.2635 estimate D2E/DX2 ! ! A4 A(2,1,50) 128.0015 estimate D2E/DX2 ! ! A5 A(4,1,28) 94.6076 estimate D2E/DX2 ! ! A6 A(4,1,39) 161.2776 estimate D2E/DX2 ! ! A7 A(4,1,50) 92.8084 estimate D2E/DX2 ! ! A8 A(28,1,39) 96.4752 estimate D2E/DX2 ! ! A9 A(28,1,50) 112.9576 estimate D2E/DX2 ! ! A10 A(39,1,50) 96.6827 estimate D2E/DX2 ! ! A11 A(1,2,3) 104.1106 estimate D2E/DX2 ! ! A12 A(2,3,4) 99.7687 estimate D2E/DX2 ! ! A13 A(2,3,16) 107.5931 estimate D2E/DX2 ! ! A14 A(2,3,17) 111.1721 estimate D2E/DX2 ! ! A15 A(4,3,16) 110.509 estimate D2E/DX2 ! ! A16 A(4,3,17) 117.1229 estimate D2E/DX2 ! ! A17 A(16,3,17) 109.9485 estimate D2E/DX2 ! ! A18 A(1,4,3) 83.6596 estimate D2E/DX2 ! ! A19 A(1,4,5) 118.7608 estimate D2E/DX2 ! ! A20 A(1,4,15) 110.0006 estimate D2E/DX2 ! ! A21 A(3,4,5) 115.5895 estimate D2E/DX2 ! ! A22 A(3,4,15) 114.3888 estimate D2E/DX2 ! ! A23 A(5,4,15) 111.7733 estimate D2E/DX2 ! ! A24 A(4,5,6) 126.2275 estimate D2E/DX2 ! ! A25 A(4,5,7) 111.597 estimate D2E/DX2 ! ! A26 A(6,5,7) 122.1311 estimate D2E/DX2 ! ! A27 A(5,7,8) 115.6662 estimate D2E/DX2 ! ! A28 A(7,8,9) 107.5812 estimate D2E/DX2 ! ! A29 A(7,8,13) 108.9295 estimate D2E/DX2 ! ! A30 A(7,8,14) 108.8631 estimate D2E/DX2 ! ! A31 A(9,8,13) 111.8536 estimate D2E/DX2 ! ! A32 A(9,8,14) 111.9676 estimate D2E/DX2 ! ! A33 A(13,8,14) 107.5804 estimate D2E/DX2 ! ! A34 A(8,9,10) 111.0324 estimate D2E/DX2 ! ! A35 A(8,9,11) 110.9615 estimate D2E/DX2 ! ! A36 A(8,9,12) 109.9195 estimate D2E/DX2 ! ! A37 A(10,9,11) 108.3308 estimate D2E/DX2 ! ! A38 A(10,9,12) 108.1956 estimate D2E/DX2 ! ! A39 A(11,9,12) 108.3097 estimate D2E/DX2 ! ! A40 A(3,17,18) 121.8276 estimate D2E/DX2 ! ! A41 A(3,17,22) 119.3551 estimate D2E/DX2 ! ! A42 A(18,17,22) 118.7878 estimate D2E/DX2 ! ! A43 A(17,18,19) 120.5359 estimate D2E/DX2 ! ! A44 A(17,18,27) 119.7047 estimate D2E/DX2 ! ! A45 A(19,18,27) 119.7574 estimate D2E/DX2 ! ! A46 A(18,19,20) 120.2836 estimate D2E/DX2 ! ! A47 A(18,19,26) 119.6854 estimate D2E/DX2 ! ! A48 A(20,19,26) 120.0309 estimate D2E/DX2 ! ! A49 A(19,20,21) 119.5602 estimate D2E/DX2 ! ! A50 A(19,20,25) 120.2044 estimate D2E/DX2 ! ! A51 A(21,20,25) 120.2348 estimate D2E/DX2 ! ! A52 A(20,21,22) 120.0751 estimate D2E/DX2 ! ! A53 A(20,21,24) 120.1641 estimate D2E/DX2 ! ! A54 A(22,21,24) 119.759 estimate D2E/DX2 ! ! A55 A(17,22,21) 120.7551 estimate D2E/DX2 ! ! A56 A(17,22,23) 119.356 estimate D2E/DX2 ! ! A57 A(21,22,23) 119.8888 estimate D2E/DX2 ! ! A58 A(1,28,29) 117.032 estimate D2E/DX2 ! ! A59 A(1,28,33) 123.6659 estimate D2E/DX2 ! ! A60 A(29,28,33) 119.2939 estimate D2E/DX2 ! ! A61 A(28,29,30) 120.3383 estimate D2E/DX2 ! ! A62 A(28,29,38) 119.9182 estimate D2E/DX2 ! ! A63 A(30,29,38) 119.7434 estimate D2E/DX2 ! ! A64 A(29,30,31) 120.2249 estimate D2E/DX2 ! ! A65 A(29,30,37) 119.5851 estimate D2E/DX2 ! ! A66 A(31,30,37) 120.1899 estimate D2E/DX2 ! ! A67 A(30,31,32) 119.6845 estimate D2E/DX2 ! ! A68 A(30,31,36) 120.1613 estimate D2E/DX2 ! ! A69 A(32,31,36) 120.1541 estimate D2E/DX2 ! ! A70 A(31,32,33) 120.3206 estimate D2E/DX2 ! ! A71 A(31,32,35) 120.1724 estimate D2E/DX2 ! ! A72 A(33,32,35) 119.5063 estimate D2E/DX2 ! ! A73 A(28,33,32) 120.136 estimate D2E/DX2 ! ! A74 A(28,33,34) 120.435 estimate D2E/DX2 ! ! A75 A(32,33,34) 119.4241 estimate D2E/DX2 ! ! A76 A(1,39,40) 123.4345 estimate D2E/DX2 ! ! A77 A(1,39,44) 118.7629 estimate D2E/DX2 ! ! A78 A(40,39,44) 117.7818 estimate D2E/DX2 ! ! A79 A(39,40,41) 120.964 estimate D2E/DX2 ! ! A80 A(39,40,49) 119.5219 estimate D2E/DX2 ! ! A81 A(41,40,49) 119.5117 estimate D2E/DX2 ! ! A82 A(40,41,42) 120.409 estimate D2E/DX2 ! ! A83 A(40,41,48) 119.4884 estimate D2E/DX2 ! ! A84 A(42,41,48) 120.1021 estimate D2E/DX2 ! ! A85 A(41,42,43) 119.3663 estimate D2E/DX2 ! ! A86 A(41,42,47) 120.3467 estimate D2E/DX2 ! ! A87 A(43,42,47) 120.2868 estimate D2E/DX2 ! ! A88 A(42,43,44) 120.0877 estimate D2E/DX2 ! ! A89 A(42,43,46) 120.1817 estimate D2E/DX2 ! ! A90 A(44,43,46) 119.7303 estimate D2E/DX2 ! ! A91 A(39,44,43) 121.391 estimate D2E/DX2 ! ! A92 A(39,44,45) 119.9293 estimate D2E/DX2 ! ! A93 A(43,44,45) 118.6784 estimate D2E/DX2 ! ! A94 A(1,50,51) 120.7223 estimate D2E/DX2 ! ! A95 A(1,50,55) 120.6427 estimate D2E/DX2 ! ! A96 A(51,50,55) 118.5937 estimate D2E/DX2 ! ! A97 A(50,51,52) 120.6338 estimate D2E/DX2 ! ! A98 A(50,51,60) 120.1001 estimate D2E/DX2 ! ! A99 A(52,51,60) 119.2661 estimate D2E/DX2 ! ! A100 A(51,52,53) 120.2605 estimate D2E/DX2 ! ! A101 A(51,52,59) 119.4968 estimate D2E/DX2 ! ! A102 A(53,52,59) 120.2405 estimate D2E/DX2 ! ! A103 A(52,53,54) 119.5806 estimate D2E/DX2 ! ! A104 A(52,53,58) 120.2359 estimate D2E/DX2 ! ! A105 A(54,53,58) 120.1812 estimate D2E/DX2 ! ! A106 A(53,54,55) 120.3081 estimate D2E/DX2 ! ! A107 A(53,54,57) 120.1518 estimate D2E/DX2 ! ! A108 A(55,54,57) 119.5298 estimate D2E/DX2 ! ! A109 A(50,55,54) 120.5661 estimate D2E/DX2 ! ! A110 A(50,55,56) 120.2447 estimate D2E/DX2 ! ! A111 A(54,55,56) 119.1838 estimate D2E/DX2 ! ! D1 D(4,1,2,3) -3.5071 estimate D2E/DX2 ! ! D2 D(28,1,2,3) 82.3401 estimate D2E/DX2 ! ! D3 D(39,1,2,3) 179.2628 estimate D2E/DX2 ! ! D4 D(50,1,2,3) -82.8254 estimate D2E/DX2 ! ! D5 D(2,1,4,3) 3.3137 estimate D2E/DX2 ! ! D6 D(2,1,4,5) 119.0829 estimate D2E/DX2 ! ! D7 D(2,1,4,15) -110.3702 estimate D2E/DX2 ! ! D8 D(28,1,4,3) -114.2039 estimate D2E/DX2 ! ! D9 D(28,1,4,5) 1.5653 estimate D2E/DX2 ! ! D10 D(28,1,4,15) 132.1122 estimate D2E/DX2 ! ! D11 D(39,1,4,3) 11.9719 estimate D2E/DX2 ! ! D12 D(39,1,4,5) 127.7412 estimate D2E/DX2 ! ! D13 D(39,1,4,15) -101.7119 estimate D2E/DX2 ! ! D14 D(50,1,4,3) 132.4841 estimate D2E/DX2 ! ! D15 D(50,1,4,5) -111.7467 estimate D2E/DX2 ! ! D16 D(50,1,4,15) 18.8002 estimate D2E/DX2 ! ! D17 D(2,1,28,29) 16.732 estimate D2E/DX2 ! ! D18 D(2,1,28,33) -162.2154 estimate D2E/DX2 ! ! D19 D(4,1,28,29) 89.0546 estimate D2E/DX2 ! ! D20 D(4,1,28,33) -89.8929 estimate D2E/DX2 ! ! D21 D(39,1,28,29) -75.83 estimate D2E/DX2 ! ! D22 D(39,1,28,33) 105.2226 estimate D2E/DX2 ! ! D23 D(50,1,28,29) -175.9243 estimate D2E/DX2 ! ! D24 D(50,1,28,33) 5.1282 estimate D2E/DX2 ! ! D25 D(2,1,39,40) 18.1587 estimate D2E/DX2 ! ! D26 D(2,1,39,44) -163.5406 estimate D2E/DX2 ! ! D27 D(4,1,39,40) 9.9165 estimate D2E/DX2 ! ! D28 D(4,1,39,44) -171.7828 estimate D2E/DX2 ! ! D29 D(28,1,39,40) 135.8434 estimate D2E/DX2 ! ! D30 D(28,1,39,44) -45.8559 estimate D2E/DX2 ! ! D31 D(50,1,39,40) -110.0436 estimate D2E/DX2 ! ! D32 D(50,1,39,44) 68.2571 estimate D2E/DX2 ! ! D33 D(2,1,50,51) -65.8556 estimate D2E/DX2 ! ! D34 D(2,1,50,55) 111.7727 estimate D2E/DX2 ! ! D35 D(4,1,50,51) -135.381 estimate D2E/DX2 ! ! D36 D(4,1,50,55) 42.2473 estimate D2E/DX2 ! ! D37 D(28,1,50,51) 128.4117 estimate D2E/DX2 ! ! D38 D(28,1,50,55) -53.9601 estimate D2E/DX2 ! ! D39 D(39,1,50,51) 28.4527 estimate D2E/DX2 ! ! D40 D(39,1,50,55) -153.919 estimate D2E/DX2 ! ! D41 D(1,2,3,4) 4.7913 estimate D2E/DX2 ! ! D42 D(1,2,3,16) -110.5206 estimate D2E/DX2 ! ! D43 D(1,2,3,17) 129.0393 estimate D2E/DX2 ! ! D44 D(2,3,4,1) -3.6595 estimate D2E/DX2 ! ! D45 D(2,3,4,5) -122.5772 estimate D2E/DX2 ! ! D46 D(2,3,4,15) 105.4562 estimate D2E/DX2 ! ! D47 D(16,3,4,1) 109.4107 estimate D2E/DX2 ! ! D48 D(16,3,4,5) -9.507 estimate D2E/DX2 ! ! D49 D(16,3,4,15) -141.4736 estimate D2E/DX2 ! ! D50 D(17,3,4,1) -123.6565 estimate D2E/DX2 ! ! D51 D(17,3,4,5) 117.4258 estimate D2E/DX2 ! ! D52 D(17,3,4,15) -14.5409 estimate D2E/DX2 ! ! D53 D(2,3,17,18) -41.398 estimate D2E/DX2 ! ! D54 D(2,3,17,22) 140.6059 estimate D2E/DX2 ! ! D55 D(4,3,17,18) 72.3571 estimate D2E/DX2 ! ! D56 D(4,3,17,22) -105.639 estimate D2E/DX2 ! ! D57 D(16,3,17,18) -160.4367 estimate D2E/DX2 ! ! D58 D(16,3,17,22) 21.5671 estimate D2E/DX2 ! ! D59 D(1,4,5,6) -83.0151 estimate D2E/DX2 ! ! D60 D(1,4,5,7) 94.5896 estimate D2E/DX2 ! ! D61 D(3,4,5,6) 14.06 estimate D2E/DX2 ! ! D62 D(3,4,5,7) -168.3353 estimate D2E/DX2 ! ! D63 D(15,4,5,6) 147.2401 estimate D2E/DX2 ! ! D64 D(15,4,5,7) -35.1552 estimate D2E/DX2 ! ! D65 D(4,5,7,8) -175.9175 estimate D2E/DX2 ! ! D66 D(6,5,7,8) 1.8009 estimate D2E/DX2 ! ! D67 D(5,7,8,9) -178.6017 estimate D2E/DX2 ! ! D68 D(5,7,8,13) -57.171 estimate D2E/DX2 ! ! D69 D(5,7,8,14) 59.8686 estimate D2E/DX2 ! ! D70 D(7,8,9,10) -60.9091 estimate D2E/DX2 ! ! D71 D(7,8,9,11) 59.6307 estimate D2E/DX2 ! ! D72 D(7,8,9,12) 179.4093 estimate D2E/DX2 ! ! D73 D(13,8,9,10) 179.5052 estimate D2E/DX2 ! ! D74 D(13,8,9,11) -59.9551 estimate D2E/DX2 ! ! D75 D(13,8,9,12) 59.8235 estimate D2E/DX2 ! ! D76 D(14,8,9,10) 58.6626 estimate D2E/DX2 ! ! D77 D(14,8,9,11) 179.2024 estimate D2E/DX2 ! ! D78 D(14,8,9,12) -61.019 estimate D2E/DX2 ! ! D79 D(3,17,18,19) -177.7691 estimate D2E/DX2 ! ! D80 D(3,17,18,27) 2.7463 estimate D2E/DX2 ! ! D81 D(22,17,18,19) 0.238 estimate D2E/DX2 ! ! D82 D(22,17,18,27) -179.2466 estimate D2E/DX2 ! ! D83 D(3,17,22,21) 177.5007 estimate D2E/DX2 ! ! D84 D(3,17,22,23) -2.3783 estimate D2E/DX2 ! ! D85 D(18,17,22,21) -0.5567 estimate D2E/DX2 ! ! D86 D(18,17,22,23) 179.5644 estimate D2E/DX2 ! ! D87 D(17,18,19,20) 0.1442 estimate D2E/DX2 ! ! D88 D(17,18,19,26) -179.7419 estimate D2E/DX2 ! ! D89 D(27,18,19,20) 179.6286 estimate D2E/DX2 ! ! D90 D(27,18,19,26) -0.2576 estimate D2E/DX2 ! ! D91 D(18,19,20,21) -0.2132 estimate D2E/DX2 ! ! D92 D(18,19,20,25) -179.9322 estimate D2E/DX2 ! ! D93 D(26,19,20,21) 179.6726 estimate D2E/DX2 ! ! D94 D(26,19,20,25) -0.0464 estimate D2E/DX2 ! ! D95 D(19,20,21,22) -0.1029 estimate D2E/DX2 ! ! D96 D(19,20,21,24) -179.6095 estimate D2E/DX2 ! ! D97 D(25,20,21,22) 179.616 estimate D2E/DX2 ! ! D98 D(25,20,21,24) 0.1094 estimate D2E/DX2 ! ! D99 D(20,21,22,17) 0.4934 estimate D2E/DX2 ! ! D100 D(20,21,22,23) -179.6283 estimate D2E/DX2 ! ! D101 D(24,21,22,17) -179.9981 estimate D2E/DX2 ! ! D102 D(24,21,22,23) -0.1198 estimate D2E/DX2 ! ! D103 D(1,28,29,30) -178.9682 estimate D2E/DX2 ! ! D104 D(1,28,29,38) 1.1297 estimate D2E/DX2 ! ! D105 D(33,28,29,30) 0.0273 estimate D2E/DX2 ! ! D106 D(33,28,29,38) -179.8747 estimate D2E/DX2 ! ! D107 D(1,28,33,32) 179.2571 estimate D2E/DX2 ! ! D108 D(1,28,33,34) -1.5574 estimate D2E/DX2 ! ! D109 D(29,28,33,32) 0.3321 estimate D2E/DX2 ! ! D110 D(29,28,33,34) 179.5177 estimate D2E/DX2 ! ! D111 D(28,29,30,31) -0.2456 estimate D2E/DX2 ! ! D112 D(28,29,30,37) 179.6791 estimate D2E/DX2 ! ! D113 D(38,29,30,31) 179.6566 estimate D2E/DX2 ! ! D114 D(38,29,30,37) -0.4187 estimate D2E/DX2 ! ! D115 D(29,30,31,32) 0.1033 estimate D2E/DX2 ! ! D116 D(29,30,31,36) -179.8068 estimate D2E/DX2 ! ! D117 D(37,30,31,32) -179.8209 estimate D2E/DX2 ! ! D118 D(37,30,31,36) 0.269 estimate D2E/DX2 ! ! D119 D(30,31,32,33) 0.2576 estimate D2E/DX2 ! ! D120 D(30,31,32,35) -179.4323 estimate D2E/DX2 ! ! D121 D(36,31,32,33) -179.8324 estimate D2E/DX2 ! ! D122 D(36,31,32,35) 0.4777 estimate D2E/DX2 ! ! D123 D(31,32,33,28) -0.4769 estimate D2E/DX2 ! ! D124 D(31,32,33,34) -179.6706 estimate D2E/DX2 ! ! D125 D(35,32,33,28) 179.2151 estimate D2E/DX2 ! ! D126 D(35,32,33,34) 0.0214 estimate D2E/DX2 ! ! D127 D(1,39,40,41) 178.4254 estimate D2E/DX2 ! ! D128 D(1,39,40,49) -2.1476 estimate D2E/DX2 ! ! D129 D(44,39,40,41) 0.1091 estimate D2E/DX2 ! ! D130 D(44,39,40,49) 179.5361 estimate D2E/DX2 ! ! D131 D(1,39,44,43) -178.5527 estimate D2E/DX2 ! ! D132 D(1,39,44,45) 1.8633 estimate D2E/DX2 ! ! D133 D(40,39,44,43) -0.1555 estimate D2E/DX2 ! ! D134 D(40,39,44,45) -179.7395 estimate D2E/DX2 ! ! D135 D(39,40,41,42) -0.0138 estimate D2E/DX2 ! ! D136 D(39,40,41,48) 179.7462 estimate D2E/DX2 ! ! D137 D(49,40,41,42) -179.4408 estimate D2E/DX2 ! ! D138 D(49,40,41,48) 0.3191 estimate D2E/DX2 ! ! D139 D(40,41,42,43) -0.0395 estimate D2E/DX2 ! ! D140 D(40,41,42,47) 179.8026 estimate D2E/DX2 ! ! D141 D(48,41,42,43) -179.7979 estimate D2E/DX2 ! ! D142 D(48,41,42,47) 0.0442 estimate D2E/DX2 ! ! D143 D(41,42,43,44) -0.0059 estimate D2E/DX2 ! ! D144 D(41,42,43,46) 179.8207 estimate D2E/DX2 ! ! D145 D(47,42,43,44) -179.8481 estimate D2E/DX2 ! ! D146 D(47,42,43,46) -0.0215 estimate D2E/DX2 ! ! D147 D(42,43,44,39) 0.1061 estimate D2E/DX2 ! ! D148 D(42,43,44,45) 179.6952 estimate D2E/DX2 ! ! D149 D(46,43,44,39) -179.7213 estimate D2E/DX2 ! ! D150 D(46,43,44,45) -0.1322 estimate D2E/DX2 ! ! D151 D(1,50,51,52) 178.0032 estimate D2E/DX2 ! ! D152 D(1,50,51,60) -2.0389 estimate D2E/DX2 ! ! D153 D(55,50,51,52) 0.3271 estimate D2E/DX2 ! ! D154 D(55,50,51,60) -179.715 estimate D2E/DX2 ! ! D155 D(1,50,55,54) -179.956 estimate D2E/DX2 ! ! D156 D(1,50,55,56) -0.7985 estimate D2E/DX2 ! ! D157 D(51,50,55,54) -2.2781 estimate D2E/DX2 ! ! D158 D(51,50,55,56) 176.8794 estimate D2E/DX2 ! ! D159 D(50,51,52,53) 1.4846 estimate D2E/DX2 ! ! D160 D(50,51,52,59) -179.0543 estimate D2E/DX2 ! ! D161 D(60,51,52,53) -178.4736 estimate D2E/DX2 ! ! D162 D(60,51,52,59) 0.9874 estimate D2E/DX2 ! ! D163 D(51,52,53,54) -1.352 estimate D2E/DX2 ! ! D164 D(51,52,53,58) 179.1933 estimate D2E/DX2 ! ! D165 D(59,52,53,54) 179.191 estimate D2E/DX2 ! ! D166 D(59,52,53,58) -0.2637 estimate D2E/DX2 ! ! D167 D(52,53,54,55) -0.5966 estimate D2E/DX2 ! ! D168 D(52,53,54,57) -179.4275 estimate D2E/DX2 ! ! D169 D(58,53,54,55) 178.8583 estimate D2E/DX2 ! ! D170 D(58,53,54,57) 0.0274 estimate D2E/DX2 ! ! D171 D(53,54,55,50) 2.4344 estimate D2E/DX2 ! ! D172 D(53,54,55,56) -176.7319 estimate D2E/DX2 ! ! D173 D(57,54,55,50) -178.7274 estimate D2E/DX2 ! ! D174 D(57,54,55,56) 2.1062 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= 359 maximum allowed number of steps= 360. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 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 15 0 -0.424199 -0.493997 -0.160116 2 8 0 0.803434 -0.951680 -1.201830 3 6 0 1.758407 0.156920 -1.137229 4 6 0 1.104819 0.996331 -0.062105 5 6 0 0.771633 2.384311 -0.449594 6 8 0 0.748274 2.829633 -1.583954 7 8 0 0.427945 3.140305 0.634848 8 6 0 -0.003009 4.486850 0.346707 9 6 0 -0.302796 5.165536 1.670860 10 1 0 -1.102428 4.644004 2.207724 11 1 0 0.585498 5.185486 2.310753 12 1 0 -0.624731 6.198261 1.496566 13 1 0 0.788994 5.002686 -0.205437 14 1 0 -0.884710 4.445358 -0.301144 15 1 0 1.603408 0.955568 0.905699 16 1 0 1.728325 0.675447 -2.099201 17 6 0 3.157584 -0.343392 -0.864927 18 6 0 3.410360 -1.362705 0.062437 19 6 0 4.717097 -1.772122 0.326764 20 6 0 5.791276 -1.166852 -0.329616 21 6 0 5.548493 -0.151784 -1.255946 22 6 0 4.239793 0.252051 -1.524011 23 1 0 4.053657 1.039366 -2.251058 24 1 0 6.376643 0.321602 -1.777061 25 1 0 6.808999 -1.487667 -0.123462 26 1 0 4.897097 -2.567257 1.045887 27 1 0 2.580958 -1.843458 0.573327 28 6 0 -1.709917 0.655483 -0.809248 29 6 0 -1.797360 0.792828 -2.201980 30 6 0 -2.731000 1.660393 -2.766728 31 6 0 -3.590669 2.396269 -1.949519 32 6 0 -3.510113 2.261371 -0.562880 33 6 0 -2.571266 1.399044 0.008427 34 1 0 -2.524887 1.301285 1.088149 35 1 0 -4.181876 2.823650 0.080678 36 1 0 -4.320166 3.069879 -2.390948 37 1 0 -2.784643 1.761250 -3.847176 38 1 0 -1.135926 0.219725 -2.845535 39 6 0 -1.346699 -2.106176 -0.578260 40 6 0 -0.727281 -3.222820 -1.162950 41 6 0 -1.447758 -4.393390 -1.418440 42 6 0 -2.801657 -4.473515 -1.095194 43 6 0 -3.432730 -3.372875 -0.512285 44 6 0 -2.711135 -2.207059 -0.257841 45 1 0 -3.226298 -1.362608 0.191893 46 1 0 -4.488583 -3.419834 -0.257539 47 1 0 -3.361636 -5.383043 -1.297221 48 1 0 -0.945137 -5.242168 -1.875783 49 1 0 0.321687 -3.173291 -1.428277 50 6 0 -0.486673 -0.682824 1.693622 51 6 0 -0.532206 -1.955431 2.283552 52 6 0 -0.537111 -2.095956 3.673334 53 6 0 -0.527872 -0.968868 4.493315 54 6 0 -0.485003 0.302924 3.916939 55 6 0 -0.439103 0.446008 2.531144 56 1 0 -0.352304 1.439804 2.104469 57 1 0 -0.468073 1.187809 4.547658 58 1 0 -0.544910 -1.078475 5.574425 59 1 0 -0.557082 -3.090655 4.110483 60 1 0 -0.564717 -2.842145 1.661250 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1323059 0.1221165 0.0963038 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1127 symmetry adapted cartesian basis functions of A symmetry. There are 1061 symmetry adapted basis functions of A symmetry. 1061 basis functions, 1616 primitive gaussians, 1127 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3618.7029820146 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 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= 1061 RedAO= T EigKep= 1.09D-06 NBF= 1061 NBsUse= 1052 1.00D-06 EigRej= 9.77D-07 NBFU= 1052 ExpMin= 3.48D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 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. SCF Done: E(RB3LYP) = -1688.76487062 A.U. after 16 cycles NFock= 16 Conv=0.36D-08 -V/T= 2.0040 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -77.14573 -19.15688 -19.13900 -19.09612 -10.28667 Alpha occ. eigenvalues -- -10.22729 -10.22206 -10.19907 -10.19442 -10.19086 Alpha occ. eigenvalues -- -10.19064 -10.18950 -10.18843 -10.18798 -10.18731 Alpha occ. eigenvalues -- -10.18467 -10.18456 -10.18323 -10.18205 -10.18204 Alpha occ. eigenvalues -- -10.17671 -10.17587 -10.17540 -10.17496 -10.17493 Alpha occ. eigenvalues -- -10.17460 -10.17448 -10.17343 -10.17321 -10.17302 Alpha occ. eigenvalues -- -10.17236 -10.16893 -10.16274 -6.62687 -4.78953 Alpha occ. eigenvalues -- -4.78858 -4.78693 -1.09149 -1.04033 -1.00431 Alpha occ. eigenvalues -- -0.87339 -0.86637 -0.85880 -0.85472 -0.78819 Alpha occ. eigenvalues -- -0.78638 -0.77002 -0.76245 -0.75937 -0.75603 Alpha occ. eigenvalues -- -0.74709 -0.74626 -0.74526 -0.73186 -0.68155 Alpha occ. eigenvalues -- -0.65526 -0.62382 -0.62128 -0.61675 -0.61160 Alpha occ. eigenvalues -- -0.60872 -0.60497 -0.60040 -0.58321 -0.57438 Alpha occ. eigenvalues -- -0.55032 -0.53505 -0.52799 -0.52049 -0.51490 Alpha occ. eigenvalues -- -0.50269 -0.48991 -0.48138 -0.47280 -0.47126 Alpha occ. eigenvalues -- -0.46829 -0.46345 -0.46194 -0.45743 -0.44993 Alpha occ. eigenvalues -- -0.44893 -0.44412 -0.44057 -0.43664 -0.43232 Alpha occ. eigenvalues -- -0.42706 -0.42271 -0.42227 -0.41761 -0.41379 Alpha occ. eigenvalues -- -0.40064 -0.39720 -0.39166 -0.38755 -0.37878 Alpha occ. eigenvalues -- -0.37565 -0.36937 -0.36811 -0.36520 -0.36097 Alpha occ. eigenvalues -- -0.35930 -0.35699 -0.35064 -0.34842 -0.34632 Alpha occ. eigenvalues -- -0.34274 -0.33136 -0.32695 -0.30392 -0.29840 Alpha occ. eigenvalues -- -0.27846 -0.27605 -0.27114 -0.26812 -0.26361 Alpha occ. eigenvalues -- -0.25729 -0.25563 -0.25254 -0.24691 -0.22669 Alpha virt. eigenvalues -- -0.05136 -0.03491 -0.02986 -0.02563 -0.02089 Alpha virt. eigenvalues -- -0.01722 -0.01601 -0.00952 -0.00785 0.00136 Alpha virt. eigenvalues -- 0.00217 0.00547 0.00868 0.01512 0.02086 Alpha virt. eigenvalues -- 0.02188 0.02432 0.02967 0.03065 0.03360 Alpha virt. eigenvalues -- 0.03746 0.04170 0.04381 0.04608 0.04935 Alpha virt. eigenvalues -- 0.05156 0.05262 0.05724 0.06212 0.06369 Alpha virt. eigenvalues -- 0.06439 0.06838 0.07005 0.07451 0.07555 Alpha virt. eigenvalues -- 0.07990 0.08146 0.08577 0.08842 0.08922 Alpha virt. eigenvalues -- 0.09129 0.09332 0.09366 0.09749 0.09871 Alpha virt. eigenvalues -- 0.10059 0.10237 0.10729 0.10972 0.11264 Alpha virt. eigenvalues -- 0.11337 0.11821 0.12033 0.12163 0.12379 Alpha virt. eigenvalues -- 0.12720 0.12907 0.13258 0.13341 0.13462 Alpha virt. eigenvalues -- 0.13642 0.13867 0.14064 0.14271 0.14736 Alpha virt. eigenvalues -- 0.14821 0.14951 0.15172 0.15585 0.15678 Alpha virt. eigenvalues -- 0.15907 0.16147 0.16435 0.16546 0.16793 Alpha virt. eigenvalues -- 0.16904 0.17146 0.17199 0.17527 0.17596 Alpha virt. eigenvalues -- 0.17794 0.18158 0.18251 0.18545 0.18678 Alpha virt. eigenvalues -- 0.18797 0.18854 0.19140 0.19245 0.19356 Alpha virt. eigenvalues -- 0.19851 0.20010 0.20138 0.20222 0.20318 Alpha virt. eigenvalues -- 0.20470 0.20697 0.20836 0.21015 0.21174 Alpha virt. eigenvalues -- 0.21351 0.21540 0.21719 0.21841 0.22060 Alpha virt. eigenvalues -- 0.22325 0.22477 0.22656 0.22713 0.22991 Alpha virt. eigenvalues -- 0.23101 0.23304 0.23448 0.23626 0.23904 Alpha virt. eigenvalues -- 0.24092 0.24346 0.24542 0.24762 0.25051 Alpha virt. eigenvalues -- 0.25297 0.25432 0.25664 0.25778 0.26024 Alpha virt. eigenvalues -- 0.26304 0.26589 0.26728 0.27107 0.27302 Alpha virt. eigenvalues -- 0.27325 0.27591 0.27929 0.28255 0.28309 Alpha virt. eigenvalues -- 0.28375 0.28620 0.28871 0.29320 0.29552 Alpha virt. eigenvalues -- 0.29681 0.29720 0.30136 0.30381 0.30549 Alpha virt. eigenvalues -- 0.30772 0.30848 0.30937 0.31152 0.31349 Alpha virt. eigenvalues -- 0.31826 0.32024 0.32235 0.32324 0.32869 Alpha virt. eigenvalues -- 0.33036 0.33428 0.33524 0.33833 0.33886 Alpha virt. eigenvalues -- 0.34229 0.34566 0.35039 0.35453 0.35639 Alpha virt. eigenvalues -- 0.35921 0.36120 0.36757 0.37021 0.37454 Alpha virt. eigenvalues -- 0.38050 0.38110 0.38680 0.38925 0.39504 Alpha virt. eigenvalues -- 0.39810 0.40322 0.40595 0.40848 0.41069 Alpha virt. eigenvalues -- 0.41570 0.41975 0.42339 0.43391 0.43876 Alpha virt. eigenvalues -- 0.44493 0.45038 0.45440 0.45604 0.46325 Alpha virt. eigenvalues -- 0.46455 0.46933 0.47306 0.48040 0.48235 Alpha virt. eigenvalues -- 0.48571 0.48962 0.49882 0.50191 0.50374 Alpha virt. eigenvalues -- 0.50723 0.50941 0.51129 0.51540 0.51769 Alpha virt. eigenvalues -- 0.51923 0.52025 0.52399 0.52628 0.52790 Alpha virt. eigenvalues -- 0.52897 0.53344 0.53434 0.53705 0.53876 Alpha virt. eigenvalues -- 0.54512 0.54873 0.55220 0.55772 0.56014 Alpha virt. eigenvalues -- 0.56553 0.56614 0.56833 0.57048 0.57158 Alpha virt. eigenvalues -- 0.57501 0.58020 0.58308 0.58813 0.59164 Alpha virt. eigenvalues -- 0.59314 0.59940 0.60182 0.60464 0.60664 Alpha virt. eigenvalues -- 0.61179 0.61610 0.61960 0.62228 0.62724 Alpha virt. eigenvalues -- 0.62952 0.63142 0.63526 0.63692 0.63702 Alpha virt. eigenvalues -- 0.63954 0.64092 0.64492 0.64572 0.65023 Alpha virt. eigenvalues -- 0.65283 0.65352 0.65765 0.65928 0.66178 Alpha virt. eigenvalues -- 0.66526 0.66589 0.66716 0.67241 0.67401 Alpha virt. eigenvalues -- 0.67664 0.67802 0.68071 0.68329 0.68462 Alpha virt. eigenvalues -- 0.68798 0.69213 0.69562 0.69901 0.70122 Alpha virt. eigenvalues -- 0.70634 0.70752 0.71051 0.71394 0.71700 Alpha virt. eigenvalues -- 0.72001 0.72201 0.72634 0.72987 0.73006 Alpha virt. eigenvalues -- 0.73170 0.73704 0.73778 0.74088 0.74571 Alpha virt. eigenvalues -- 0.75066 0.75191 0.75429 0.75662 0.76115 Alpha virt. eigenvalues -- 0.76505 0.76619 0.77018 0.77403 0.77675 Alpha virt. eigenvalues -- 0.77934 0.77972 0.78701 0.78972 0.79151 Alpha virt. eigenvalues -- 0.79293 0.79508 0.79661 0.79933 0.79966 Alpha virt. eigenvalues -- 0.80254 0.80786 0.80913 0.81441 0.81537 Alpha virt. eigenvalues -- 0.81603 0.81767 0.82089 0.82576 0.82754 Alpha virt. eigenvalues -- 0.82939 0.83106 0.83415 0.83548 0.83795 Alpha virt. eigenvalues -- 0.84562 0.84801 0.84848 0.85099 0.85490 Alpha virt. eigenvalues -- 0.85696 0.86252 0.86354 0.86730 0.87112 Alpha virt. eigenvalues -- 0.87556 0.88087 0.88349 0.88817 0.89172 Alpha virt. eigenvalues -- 0.89629 0.90026 0.90792 0.91158 0.91681 Alpha virt. eigenvalues -- 0.91783 0.92377 0.92665 0.92988 0.93352 Alpha virt. eigenvalues -- 0.94168 0.95009 0.95111 0.95658 0.95949 Alpha virt. eigenvalues -- 0.96771 0.97141 0.97935 0.98369 0.98939 Alpha virt. eigenvalues -- 0.99726 1.00563 1.00789 1.01531 1.02369 Alpha virt. eigenvalues -- 1.02722 1.02996 1.03326 1.03632 1.04402 Alpha virt. eigenvalues -- 1.04811 1.05621 1.05768 1.05990 1.07223 Alpha virt. eigenvalues -- 1.07531 1.07686 1.08831 1.09515 1.11502 Alpha virt. eigenvalues -- 1.11656 1.12844 1.13118 1.14101 1.14532 Alpha virt. eigenvalues -- 1.14982 1.15219 1.15919 1.16431 1.16690 Alpha virt. eigenvalues -- 1.17207 1.17911 1.18681 1.19345 1.19752 Alpha virt. eigenvalues -- 1.20142 1.20293 1.20736 1.20937 1.21772 Alpha virt. eigenvalues -- 1.22159 1.22656 1.23201 1.23447 1.24226 Alpha virt. eigenvalues -- 1.24690 1.25114 1.25199 1.25504 1.25886 Alpha virt. eigenvalues -- 1.26298 1.26930 1.27351 1.27731 1.28218 Alpha virt. eigenvalues -- 1.28462 1.28880 1.29898 1.30322 1.30463 Alpha virt. eigenvalues -- 1.30871 1.31319 1.31796 1.32624 1.32816 Alpha virt. eigenvalues -- 1.33006 1.33185 1.33684 1.34023 1.34117 Alpha virt. eigenvalues -- 1.34738 1.35429 1.35561 1.36000 1.36224 Alpha virt. eigenvalues -- 1.36286 1.36542 1.36947 1.37258 1.37527 Alpha virt. eigenvalues -- 1.37797 1.38557 1.38934 1.39457 1.39849 Alpha virt. eigenvalues -- 1.40005 1.40211 1.41268 1.41816 1.41990 Alpha virt. eigenvalues -- 1.42510 1.42982 1.43884 1.44085 1.45184 Alpha virt. eigenvalues -- 1.45515 1.46528 1.46878 1.47470 1.47870 Alpha virt. eigenvalues -- 1.48900 1.49763 1.50216 1.50318 1.51042 Alpha virt. eigenvalues -- 1.51903 1.52595 1.53205 1.53488 1.54578 Alpha virt. eigenvalues -- 1.54885 1.55406 1.55974 1.56200 1.56254 Alpha virt. eigenvalues -- 1.56881 1.57137 1.57171 1.57735 1.57969 Alpha virt. eigenvalues -- 1.58467 1.58692 1.59545 1.59788 1.60398 Alpha virt. eigenvalues -- 1.60537 1.61707 1.61964 1.62884 1.63186 Alpha virt. eigenvalues -- 1.63846 1.64366 1.65164 1.66188 1.67208 Alpha virt. eigenvalues -- 1.68199 1.68309 1.68695 1.69172 1.69663 Alpha virt. eigenvalues -- 1.70166 1.70724 1.71641 1.72130 1.72901 Alpha virt. eigenvalues -- 1.73895 1.75130 1.75379 1.76895 1.77721 Alpha virt. eigenvalues -- 1.79062 1.79114 1.79228 1.80431 1.80510 Alpha virt. eigenvalues -- 1.81524 1.82544 1.82948 1.83313 1.84402 Alpha virt. eigenvalues -- 1.86254 1.86688 1.87592 1.88736 1.90647 Alpha virt. eigenvalues -- 1.90852 1.91348 1.92851 1.93558 1.93815 Alpha virt. eigenvalues -- 1.95623 1.96498 1.97524 1.99141 1.99592 Alpha virt. eigenvalues -- 2.00562 2.01458 2.02378 2.02804 2.03422 Alpha virt. eigenvalues -- 2.04903 2.06845 2.07055 2.08891 2.10757 Alpha virt. eigenvalues -- 2.11468 2.12315 2.13176 2.14367 2.16475 Alpha virt. eigenvalues -- 2.17100 2.17249 2.17990 2.19113 2.20032 Alpha virt. eigenvalues -- 2.22937 2.23717 2.23890 2.24837 2.25286 Alpha virt. eigenvalues -- 2.26380 2.27161 2.27580 2.29225 2.31519 Alpha virt. eigenvalues -- 2.31912 2.32669 2.33335 2.33559 2.34768 Alpha virt. eigenvalues -- 2.35011 2.36333 2.37224 2.37284 2.38402 Alpha virt. eigenvalues -- 2.38596 2.38963 2.40559 2.41304 2.42416 Alpha virt. eigenvalues -- 2.44894 2.46143 2.46980 2.48529 2.50203 Alpha virt. eigenvalues -- 2.50912 2.51343 2.51750 2.52921 2.55013 Alpha virt. eigenvalues -- 2.56289 2.58183 2.58868 2.60590 2.61539 Alpha virt. eigenvalues -- 2.62487 2.63592 2.65370 2.65533 2.65818 Alpha virt. eigenvalues -- 2.66124 2.66406 2.66661 2.67667 2.68579 Alpha virt. eigenvalues -- 2.68816 2.69600 2.70633 2.71967 2.72297 Alpha virt. eigenvalues -- 2.72774 2.73144 2.73786 2.74219 2.74842 Alpha virt. eigenvalues -- 2.75408 2.75466 2.76095 2.76566 2.76808 Alpha virt. eigenvalues -- 2.77302 2.77683 2.78121 2.78395 2.78914 Alpha virt. eigenvalues -- 2.80026 2.82119 2.83102 2.83737 2.84540 Alpha virt. eigenvalues -- 2.84677 2.84909 2.85405 2.85461 2.85850 Alpha virt. eigenvalues -- 2.86351 2.86563 2.86909 2.87918 2.89335 Alpha virt. eigenvalues -- 2.90313 2.90844 2.91312 2.91798 2.92300 Alpha virt. eigenvalues -- 2.93184 2.93695 2.94404 2.95121 2.95501 Alpha virt. eigenvalues -- 2.95914 2.96797 2.97506 2.97597 2.98416 Alpha virt. eigenvalues -- 2.98829 2.99477 3.01486 3.01725 3.03306 Alpha virt. eigenvalues -- 3.05097 3.05616 3.07971 3.08049 3.08760 Alpha virt. eigenvalues -- 3.10498 3.11681 3.12497 3.12998 3.13049 Alpha virt. eigenvalues -- 3.13450 3.13882 3.14863 3.16056 3.16370 Alpha virt. eigenvalues -- 3.17389 3.18683 3.18924 3.19804 3.20510 Alpha virt. eigenvalues -- 3.21069 3.21926 3.22280 3.22781 3.23376 Alpha virt. eigenvalues -- 3.23630 3.23981 3.24511 3.25104 3.26288 Alpha virt. eigenvalues -- 3.26547 3.27042 3.27796 3.28715 3.29320 Alpha virt. eigenvalues -- 3.30328 3.30417 3.30951 3.31123 3.32048 Alpha virt. eigenvalues -- 3.32205 3.32588 3.33010 3.33523 3.33859 Alpha virt. eigenvalues -- 3.34608 3.34641 3.35283 3.35500 3.36201 Alpha virt. eigenvalues -- 3.36637 3.36659 3.37039 3.37555 3.38399 Alpha virt. eigenvalues -- 3.38954 3.39252 3.39569 3.40037 3.40668 Alpha virt. eigenvalues -- 3.40840 3.41289 3.42343 3.42586 3.43235 Alpha virt. eigenvalues -- 3.43632 3.43822 3.44827 3.45010 3.46113 Alpha virt. eigenvalues -- 3.47081 3.47198 3.47853 3.48433 3.49079 Alpha virt. eigenvalues -- 3.49857 3.50281 3.51138 3.51192 3.52027 Alpha virt. eigenvalues -- 3.52807 3.53409 3.54071 3.54684 3.55240 Alpha virt. eigenvalues -- 3.55828 3.56609 3.57444 3.57642 3.58067 Alpha virt. eigenvalues -- 3.58277 3.58561 3.59064 3.59160 3.59409 Alpha virt. eigenvalues -- 3.60046 3.60325 3.60436 3.61069 3.61275 Alpha virt. eigenvalues -- 3.62000 3.62445 3.62957 3.63379 3.63838 Alpha virt. eigenvalues -- 3.63974 3.64517 3.65140 3.65585 3.66562 Alpha virt. eigenvalues -- 3.66960 3.67254 3.68235 3.68890 3.69624 Alpha virt. eigenvalues -- 3.69977 3.70769 3.71090 3.71715 3.72371 Alpha virt. eigenvalues -- 3.73165 3.73737 3.74860 3.75031 3.75452 Alpha virt. eigenvalues -- 3.76327 3.76569 3.76937 3.76965 3.77928 Alpha virt. eigenvalues -- 3.78161 3.78304 3.78629 3.79444 3.79645 Alpha virt. eigenvalues -- 3.80323 3.80691 3.81909 3.83074 3.84052 Alpha virt. eigenvalues -- 3.84595 3.85478 3.86401 3.87082 3.87370 Alpha virt. eigenvalues -- 3.87794 3.88707 3.88777 3.89755 3.90446 Alpha virt. eigenvalues -- 3.91185 3.91940 3.92695 3.93259 3.93758 Alpha virt. eigenvalues -- 3.94278 3.94731 3.95048 3.95667 3.96119 Alpha virt. eigenvalues -- 3.96276 3.96563 3.97353 3.97765 3.98175 Alpha virt. eigenvalues -- 3.98302 3.98733 4.00128 4.00829 4.02111 Alpha virt. eigenvalues -- 4.03467 4.03707 4.04358 4.05228 4.07857 Alpha virt. eigenvalues -- 4.08422 4.08985 4.10630 4.13721 4.14095 Alpha virt. eigenvalues -- 4.17481 4.18691 4.20234 4.21028 4.22490 Alpha virt. eigenvalues -- 4.23241 4.23524 4.24651 4.31787 4.43335 Alpha virt. eigenvalues -- 4.45939 4.46941 4.49323 4.49766 4.52517 Alpha virt. eigenvalues -- 4.53119 4.53276 4.53803 4.59233 4.61275 Alpha virt. eigenvalues -- 4.63003 4.64239 4.65633 4.70322 4.80452 Alpha virt. eigenvalues -- 4.82737 4.82833 4.83679 4.84151 4.84426 Alpha virt. eigenvalues -- 4.84531 4.90941 5.16622 5.22894 5.25395 Alpha virt. eigenvalues -- 5.26188 5.27030 5.27463 5.29364 5.38303 Alpha virt. eigenvalues -- 5.45543 5.49271 5.67939 5.81723 6.14346 Alpha virt. eigenvalues -- 6.82860 6.93614 6.98707 7.01932 7.04627 Alpha virt. eigenvalues -- 7.07676 7.09335 7.15584 7.18036 7.19417 Alpha virt. eigenvalues -- 7.27084 7.32982 7.44696 7.49878 7.54908 Alpha virt. eigenvalues -- 7.82604 14.45013 14.57340 14.58795 23.69837 Alpha virt. eigenvalues -- 23.70942 23.73449 23.77978 23.92474 23.93574 Alpha virt. eigenvalues -- 23.98713 23.99177 23.99534 23.99836 24.00550 Alpha virt. eigenvalues -- 24.00746 24.01903 24.02964 24.05226 24.06111 Alpha virt. eigenvalues -- 24.08385 24.09066 24.09925 24.10421 24.10757 Alpha virt. eigenvalues -- 24.10897 24.11710 24.12087 24.12407 24.13464 Alpha virt. eigenvalues -- 24.14116 24.19032 24.19598 50.06389 50.08946 Alpha virt. eigenvalues -- 50.13485 164.00389 Condensed to atoms (all electrons): Mulliken charges: 1 1 P 1.136663 2 O -0.163783 3 C 0.242196 4 C 0.010312 5 C -0.242323 6 O -0.382667 7 O -0.289887 8 C 0.141571 9 C -0.509940 10 H 0.121539 11 H 0.130409 12 H 0.127535 13 H 0.133452 14 H 0.140306 15 H 0.139329 16 H 0.132272 17 C 0.576548 18 C -0.367948 19 C -0.301606 20 C -0.086546 21 C -0.172912 22 C -0.372983 23 H 0.093608 24 H 0.084725 25 H 0.083713 26 H 0.083040 27 H 0.123906 28 C 1.222682 29 C -0.454305 30 C -0.472954 31 C -0.106011 32 C -0.435776 33 C -0.458772 34 H 0.150769 35 H 0.089988 36 H 0.087994 37 H 0.088840 38 H 0.135356 39 C 0.905165 40 C -0.193262 41 C -0.740867 42 C -0.082871 43 C -0.208238 44 C -0.473973 45 H 0.116724 46 H 0.083439 47 H 0.084555 48 H 0.085304 49 H 0.137700 50 C 0.289436 51 C -0.247021 52 C -0.087768 53 C 0.013324 54 C -0.318411 55 C -0.428257 56 H 0.191783 57 H 0.091397 58 H 0.090088 59 H 0.091292 60 H 0.142120 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.136663 2 O -0.163783 3 C 0.374468 4 C 0.149641 5 C -0.242323 6 O -0.382667 7 O -0.289887 8 C 0.415329 9 C -0.130456 17 C 0.576548 18 C -0.244043 19 C -0.218566 20 C -0.002833 21 C -0.088187 22 C -0.279374 28 C 1.222682 29 C -0.318949 30 C -0.384113 31 C -0.018017 32 C -0.345788 33 C -0.308003 39 C 0.905165 40 C -0.055562 41 C -0.655563 42 C 0.001684 43 C -0.124799 44 C -0.357249 50 C 0.289436 51 C -0.104902 52 C 0.003524 53 C 0.103412 54 C -0.227014 55 C -0.236474 Electronic spatial extent (au): = 13370.4622 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6932 Y= 0.1328 Z= 2.7816 Tot= 3.2591 Quadrupole moment (field-independent basis, Debye-Ang): XX= -192.5711 YY= -189.7875 ZZ= -194.2837 XY= -5.6451 XZ= 0.3749 YZ= 1.0779 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3570 YY= 2.4266 ZZ= -2.0696 XY= -5.6451 XZ= 0.3749 YZ= 1.0779 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 33.0169 YYY= 34.1684 ZZZ= 35.1392 XYY= -31.9240 XXY= 19.3931 XXZ= -20.1240 XZZ= -11.0682 YZZ= 7.1539 YYZ= 21.9799 XYZ= -4.8248 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7372.9060 YYYY= -6465.6729 ZZZZ= -3617.4181 XXXY= -70.3014 XXXZ= -58.6051 YYYX= 24.6139 YYYZ= 137.0805 ZZZX= 4.6828 ZZZY= -86.2353 XXYY= -2339.2528 XXZZ= -2013.2879 YYZZ= -1802.4812 XXYZ= -100.4179 YYXZ= 75.1689 ZZXY= -34.5921 N-N= 3.618702982015D+03 E-N=-1.118431225989D+04 KE= 1.682016054041D+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 15 -0.001005769 -0.000458936 0.006436712 2 8 0.001190499 -0.000031624 -0.008290848 3 6 0.000406991 -0.000323614 0.000107583 4 6 0.001899673 -0.000917688 0.001645338 5 6 0.000254968 -0.004565118 0.001838547 6 8 -0.000747406 0.008671571 -0.004383171 7 8 -0.001519298 -0.001353744 0.003240544 8 6 0.002400630 -0.001872651 -0.001119967 9 6 -0.000101977 0.000246781 -0.000212792 10 1 0.001507588 -0.000622759 0.001386117 11 1 -0.000934404 -0.001800535 -0.000473169 12 1 -0.001417272 0.001397158 0.000925921 13 1 -0.001378030 0.000832705 -0.001499004 14 1 0.000984245 0.001940336 0.000390494 15 1 -0.000893980 -0.002450729 0.000295248 16 1 -0.000421485 0.002042232 -0.000545511 17 6 0.000902517 0.002057411 0.001508981 18 6 0.001759718 -0.000738610 0.001692555 19 6 0.000749356 -0.002032278 0.000125012 20 6 -0.000433497 -0.001738747 -0.001423313 21 6 -0.001567465 0.000654216 -0.001532065 22 6 -0.001031023 0.001901437 -0.000629169 23 1 -0.000851538 0.001974402 -0.000070682 24 1 -0.001458998 0.000530873 -0.001631654 25 1 -0.000562045 -0.001636243 -0.001485120 26 1 0.000963234 -0.002013860 0.000271275 27 1 0.001310703 -0.000275333 0.001759457 28 6 0.000515628 -0.002984589 -0.001236203 29 6 0.000475954 0.000425338 -0.003007882 30 6 0.000225484 0.002140309 -0.001379436 31 6 -0.000404929 0.002275702 0.000976384 32 6 -0.000827745 0.000364245 0.002420645 33 6 -0.000854409 -0.002002818 0.002178549 34 1 -0.000261368 -0.002064881 0.001054178 35 1 -0.000535424 0.000109406 0.002142735 36 1 -0.000241750 0.001995960 0.000906933 37 1 0.000403109 0.001791259 -0.001232764 38 1 0.000606614 -0.000376105 -0.002012451 39 6 -0.003778878 0.000285452 -0.000614838 40 6 -0.000585216 -0.000976890 -0.002589104 41 6 0.001038293 -0.000638740 -0.001997950 42 6 0.002242248 0.000179713 0.000286857 43 6 0.001383785 0.000639475 0.001852559 44 6 -0.000662856 0.000521274 0.002652326 45 1 -0.001356553 0.000609335 0.001727466 46 1 0.001031885 0.000573813 0.001936243 47 1 0.002264153 -0.000019579 0.000075367 48 1 0.001140534 -0.000582435 -0.001844793 49 1 -0.001361302 -0.000414791 -0.001749595 50 6 0.000530703 0.002910863 -0.001989155 51 6 0.002811590 -0.000486867 -0.001255530 52 6 0.001771360 -0.001656759 -0.000036563 53 6 -0.000490941 -0.001870395 0.001591411 54 6 -0.001856842 -0.000456093 0.001677481 55 6 -0.002642138 0.001725543 0.000259669 56 1 -0.001699401 0.001722847 -0.000390109 57 1 -0.001797217 -0.000149125 0.001249548 58 1 -0.000243974 -0.001748145 0.001340741 59 1 0.001580124 -0.001547844 0.000014622 60 1 0.001573539 0.000288868 -0.001334659 ------------------------------------------------------------------- Cartesian Forces: Max 0.008671571 RMS 0.001796647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009736481 RMS 0.001616115 Search for a local minimum. Step number 1 out of a maximum of 359 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00313 0.00513 0.00530 0.00599 Eigenvalues --- 0.00625 0.00973 0.01043 0.01124 0.01161 Eigenvalues --- 0.01211 0.01304 0.01373 0.01494 0.02038 Eigenvalues --- 0.02039 0.02071 0.02075 0.02081 0.02089 Eigenvalues --- 0.02090 0.02091 0.02100 0.02114 0.02114 Eigenvalues --- 0.02117 0.02120 0.02125 0.02129 0.02135 Eigenvalues --- 0.02137 0.02138 0.02139 0.02143 0.02143 Eigenvalues --- 0.02144 0.02146 0.02148 0.02148 0.02149 Eigenvalues --- 0.02149 0.02149 0.02150 0.02151 0.02156 Eigenvalues --- 0.02157 0.02158 0.02752 0.03666 0.04403 Eigenvalues --- 0.05197 0.05339 0.05611 0.05636 0.05667 Eigenvalues --- 0.05761 0.06177 0.06969 0.08468 0.08659 Eigenvalues --- 0.09377 0.11261 0.12299 0.13602 0.14028 Eigenvalues --- 0.14286 0.15262 0.15996 0.15998 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 --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.18190 0.19383 0.21637 0.21925 0.21994 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.23019 0.23460 0.23463 Eigenvalues --- 0.23470 0.23477 0.24978 0.24984 0.24987 Eigenvalues --- 0.24989 0.24996 0.25000 0.25000 0.28337 Eigenvalues --- 0.30575 0.31282 0.33269 0.34163 0.34210 Eigenvalues --- 0.34246 0.34251 0.34283 0.34441 0.34676 Eigenvalues --- 0.34876 0.35079 0.35127 0.35142 0.35150 Eigenvalues --- 0.35158 0.35161 0.35166 0.35183 0.35186 Eigenvalues --- 0.35187 0.35196 0.35204 0.35206 0.35224 Eigenvalues --- 0.35241 0.35244 0.35382 0.35397 0.35541 Eigenvalues --- 0.35618 0.37205 0.39192 0.41524 0.41596 Eigenvalues --- 0.41612 0.41711 0.41779 0.41855 0.41874 Eigenvalues --- 0.41887 0.45138 0.45161 0.45529 0.45689 Eigenvalues --- 0.45700 0.45726 0.45896 0.45914 0.46199 Eigenvalues --- 0.46262 0.46308 0.46317 0.46452 0.46485 Eigenvalues --- 0.46489 0.46538 0.51774 0.95888 RFO step: Lambda=-2.29904847D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05816424 RMS(Int)= 0.00046776 Iteration 2 RMS(Cart)= 0.00120661 RMS(Int)= 0.00004507 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00004507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16309 -0.00768 0.00000 -0.02011 -0.02012 3.14297 R2 4.03915 0.00064 0.00000 0.00454 0.00454 4.04368 R3 3.48230 -0.00195 0.00000 -0.00840 -0.00840 3.47390 R4 3.59792 -0.00136 0.00000 -0.00694 -0.00694 3.59098 R5 3.52316 -0.00173 0.00000 -0.00791 -0.00791 3.51525 R6 2.76775 -0.00081 0.00000 -0.00182 -0.00181 2.76594 R7 2.85823 -0.00260 0.00000 -0.00721 -0.00720 2.85103 R8 2.06592 -0.00213 0.00000 -0.00614 -0.00614 2.05978 R9 2.85477 -0.00193 0.00000 -0.00612 -0.00612 2.84865 R10 2.79504 -0.00272 0.00000 -0.00778 -0.00778 2.78725 R11 2.05876 -0.00261 0.00000 -0.00744 -0.00744 2.05132 R12 2.30332 -0.00974 0.00000 -0.01013 -0.01013 2.29319 R13 2.58116 -0.00271 0.00000 -0.00521 -0.00521 2.57595 R14 2.72667 0.00077 0.00000 0.00196 0.00196 2.72862 R15 2.86832 -0.00204 0.00000 -0.00662 -0.00662 2.86171 R16 2.06855 -0.00218 0.00000 -0.00632 -0.00632 2.06224 R17 2.06908 -0.00219 0.00000 -0.00636 -0.00636 2.06272 R18 2.06977 -0.00213 0.00000 -0.00619 -0.00619 2.06358 R19 2.06917 -0.00208 0.00000 -0.00602 -0.00602 2.06315 R20 2.07056 -0.00219 0.00000 -0.00636 -0.00636 2.06419 R21 2.64757 -0.00456 0.00000 -0.00998 -0.00998 2.63760 R22 2.64570 -0.00457 0.00000 -0.00996 -0.00996 2.63574 R23 2.63551 -0.00449 0.00000 -0.00961 -0.00961 2.62590 R24 2.05280 -0.00220 0.00000 -0.00619 -0.00619 2.04661 R25 2.63957 -0.00457 0.00000 -0.00986 -0.00986 2.62970 R26 2.05431 -0.00225 0.00000 -0.00635 -0.00635 2.04796 R27 2.63709 -0.00473 0.00000 -0.01016 -0.01016 2.62693 R28 2.05380 -0.00228 0.00000 -0.00644 -0.00644 2.04736 R29 2.63726 -0.00425 0.00000 -0.00912 -0.00912 2.62814 R30 2.05406 -0.00225 0.00000 -0.00636 -0.00636 2.04770 R31 2.05547 -0.00215 0.00000 -0.00608 -0.00608 2.04939 R32 2.64981 -0.00519 0.00000 -0.01145 -0.01145 2.63836 R33 2.64791 -0.00527 0.00000 -0.01158 -0.01158 2.63633 R34 2.63432 -0.00480 0.00000 -0.01024 -0.01024 2.62408 R35 2.05286 -0.00212 0.00000 -0.00599 -0.00599 2.04687 R36 2.63776 -0.00491 0.00000 -0.01052 -0.01053 2.62723 R37 2.05313 -0.00221 0.00000 -0.00623 -0.00623 2.04690 R38 2.63714 -0.00491 0.00000 -0.01050 -0.01050 2.62663 R39 2.05344 -0.00221 0.00000 -0.00622 -0.00622 2.04722 R40 2.63983 -0.00479 0.00000 -0.01033 -0.01033 2.62950 R41 2.05415 -0.00221 0.00000 -0.00625 -0.00625 2.04790 R42 2.05060 -0.00231 0.00000 -0.00649 -0.00649 2.04411 R43 2.65400 -0.00485 0.00000 -0.01075 -0.01075 2.64324 R44 2.65541 -0.00526 0.00000 -0.01173 -0.01173 2.64368 R45 2.64197 -0.00438 0.00000 -0.00946 -0.00946 2.63251 R46 2.04683 -0.00222 0.00000 -0.00620 -0.00620 2.04064 R47 2.63476 -0.00490 0.00000 -0.01042 -0.01042 2.62434 R48 2.05469 -0.00225 0.00000 -0.00635 -0.00635 2.04834 R49 2.63848 -0.00460 0.00000 -0.00990 -0.00990 2.62858 R50 2.05419 -0.00227 0.00000 -0.00640 -0.00640 2.04779 R51 2.63518 -0.00472 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-0.00274 -0.00274 -0.03833 D153 0.00571 -0.00006 0.00000 -0.00267 -0.00267 0.00304 D154 -3.13662 -0.00008 0.00000 -0.00366 -0.00366 -3.14028 D155 -3.14082 0.00005 0.00000 0.00173 0.00173 -3.13910 D156 -0.01394 0.00007 0.00000 0.00236 0.00236 -0.01157 D157 -0.03976 0.00005 0.00000 0.00254 0.00254 -0.03722 D158 3.08713 0.00007 0.00000 0.00317 0.00317 3.09030 D159 0.02591 0.00003 0.00000 0.00122 0.00122 0.02713 D160 -3.12509 0.00001 0.00000 0.00058 0.00058 -3.12451 D161 -3.11495 0.00005 0.00000 0.00219 0.00219 -3.11276 D162 0.01723 0.00004 0.00000 0.00155 0.00155 0.01879 D163 -0.02360 0.00001 0.00000 0.00044 0.00044 -0.02316 D164 3.12751 -0.00000 0.00000 -0.00028 -0.00028 3.12723 D165 3.12747 0.00003 0.00000 0.00108 0.00108 3.12855 D166 -0.00460 0.00001 0.00000 0.00036 0.00036 -0.00424 D167 -0.01041 -0.00001 0.00000 -0.00054 -0.00054 -0.01095 D168 -3.13160 -0.00002 0.00000 -0.00102 -0.00102 -3.13262 D169 3.12167 0.00001 0.00000 0.00018 0.00018 3.12185 D170 0.00048 -0.00000 0.00000 -0.00030 -0.00030 0.00018 D171 0.04249 -0.00002 0.00000 -0.00094 -0.00094 0.04155 D172 -3.08455 -0.00003 0.00000 -0.00159 -0.00159 -3.08615 D173 -3.11938 -0.00001 0.00000 -0.00046 -0.00046 -3.11984 D174 0.03676 -0.00002 0.00000 -0.00112 -0.00112 0.03564 Item Value Threshold Converged? Maximum Force 0.009736 0.000450 NO RMS Force 0.001616 0.000300 NO Maximum Displacement 0.319442 0.001800 NO RMS Displacement 0.057891 0.001200 NO Predicted change in Energy=-1.171306D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 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 15 0 -0.503555 -0.422426 -0.158155 2 8 0 0.628313 -1.050621 -1.202394 3 6 0 1.736032 -0.095068 -1.155324 4 6 0 1.226266 0.834874 -0.082235 5 6 0 1.109617 2.254338 -0.465637 6 8 0 1.163418 2.698227 -1.593759 7 8 0 0.945999 3.060735 0.621142 8 6 0 0.796027 4.469985 0.344665 9 6 0 0.661986 5.188865 1.670749 10 1 0 -0.216774 4.843092 2.219099 11 1 0 1.543359 5.027375 2.294499 12 1 0 0.555676 6.262462 1.499695 13 1 0 1.666677 4.813357 -0.216562 14 1 0 -0.082855 4.611802 -0.286943 15 1 0 1.720835 0.723063 0.877575 16 1 0 1.775210 0.414156 -2.118250 17 6 0 3.046616 -0.791364 -0.890906 18 6 0 3.156331 -1.828922 0.036225 19 6 0 4.387165 -2.421286 0.291265 20 6 0 5.528083 -1.983221 -0.374240 21 6 0 5.427625 -0.952266 -1.301308 22 6 0 4.193765 -0.365011 -1.559982 23 1 0 4.118599 0.434185 -2.289196 24 1 0 6.308717 -0.608851 -1.830390 25 1 0 6.486950 -2.446653 -0.175260 26 1 0 4.455937 -3.229005 1.010531 27 1 0 2.273326 -2.183288 0.553581 28 6 0 -1.626471 0.882542 -0.802745 29 6 0 -1.719194 1.009985 -2.189979 30 6 0 -2.542577 1.976124 -2.752861 31 6 0 -3.288492 2.820689 -1.938508 32 6 0 -3.203964 2.694782 -0.556851 33 6 0 -2.373793 1.733671 0.011723 34 1 0 -2.327416 1.644605 1.088747 35 1 0 -3.789199 3.342391 0.085425 36 1 0 -3.933125 3.572066 -2.378406 37 1 0 -2.599358 2.068728 -3.830572 38 1 0 -1.148501 0.351434 -2.833292 39 6 0 -1.648357 -1.887120 -0.551984 40 6 0 -1.204337 -3.086680 -1.118012 41 6 0 -2.086780 -4.138640 -1.353176 42 6 0 -3.431268 -4.014636 -1.028247 43 6 0 -3.889118 -2.828038 -0.465045 44 6 0 -3.006039 -1.781469 -0.231574 45 1 0 -3.389913 -0.867152 0.204395 46 1 0 -4.936281 -2.714831 -0.209711 47 1 0 -4.117764 -4.832076 -1.214784 48 1 0 -1.717229 -5.056404 -1.795963 49 1 0 -0.163673 -3.199086 -1.383487 50 6 0 -0.573252 -0.597004 1.692515 51 6 0 -0.779269 -1.846967 2.282068 52 6 0 -0.788432 -1.986339 3.666637 53 6 0 -0.624256 -0.875128 4.482291 54 6 0 -0.422672 0.375333 3.905791 55 6 0 -0.372723 0.510628 2.524890 56 1 0 -0.163539 1.482549 2.099451 57 1 0 -0.285104 1.247888 4.533265 58 1 0 -0.644657 -0.981455 5.560342 59 1 0 -0.934002 -2.967033 4.103447 60 1 0 -0.935504 -2.719589 1.663945 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1327769 0.1221687 0.0962736 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1127 symmetry adapted cartesian basis functions of A symmetry. There are 1061 symmetry adapted basis functions of A symmetry. 1061 basis functions, 1616 primitive gaussians, 1127 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3622.1025945028 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 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= 1061 RedAO= T EigKep= 1.36D-06 NBF= 1061 NBsUse= 1051 1.00D-06 EigRej= 9.85D-07 NBFU= 1051 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93727/Gau-102735.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.997227 0.002617 -0.005810 0.074150 Ang= 8.54 deg. ExpMin= 3.48D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 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. SCF Done: E(RB3LYP) = -1688.76579571 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0037 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 15 -0.000710784 0.000202652 0.004518403 2 8 -0.000199615 -0.000044393 -0.004125056 3 6 0.000073314 -0.000134614 -0.000378043 4 6 -0.000702146 -0.001280268 -0.001194326 5 6 0.004894523 0.002071379 0.003340796 6 8 -0.001901911 -0.000618560 -0.001516298 7 8 -0.001733125 -0.000223879 -0.000778038 8 6 0.000206074 -0.000328393 -0.000395064 9 6 -0.000295410 0.000172316 0.000134207 10 1 0.000077870 -0.000017385 -0.000003309 11 1 0.000046441 -0.000049193 -0.000043853 12 1 0.000033498 -0.000069841 0.000019457 13 1 -0.000119923 0.000130225 0.000125038 14 1 0.000074423 -0.000030754 0.000011829 15 1 -0.000143676 -0.000014968 -0.000358863 16 1 -0.000248789 0.000000906 0.000026488 17 6 -0.000086522 -0.000042690 -0.000201418 18 6 -0.000135033 -0.000063177 -0.000123235 19 6 -0.000175142 0.000313555 -0.000096622 20 6 0.000100028 0.000196073 0.000242391 21 6 0.000215918 -0.000053741 0.000227012 22 6 0.000133800 -0.000295315 -0.000037740 23 1 0.000048812 -0.000071222 0.000048385 24 1 0.000069881 -0.000021499 0.000076745 25 1 0.000028746 0.000078211 0.000064145 26 1 -0.000032403 0.000096605 -0.000008299 27 1 -0.000095060 0.000082423 -0.000058466 28 6 0.000442527 0.000457912 0.000351432 29 6 0.000123261 0.000255983 0.000294289 30 6 -0.000020651 -0.000321138 0.000292954 31 6 0.000031959 -0.000310189 -0.000261789 32 6 0.000059667 -0.000024800 -0.000393724 33 6 0.000053645 0.000232321 0.000158056 34 1 0.000197865 0.000059194 -0.000151292 35 1 0.000064419 -0.000012136 -0.000080702 36 1 0.000008064 -0.000086652 -0.000046418 37 1 -0.000030594 -0.000098410 0.000071040 38 1 0.000004537 -0.000040941 0.000171814 39 6 -0.000125942 -0.000197945 -0.000143630 40 6 0.000330528 -0.000085690 -0.000222519 41 6 -0.000171256 0.000174774 0.000348159 42 6 -0.000412149 -0.000016490 0.000010787 43 6 -0.000159510 -0.000046519 -0.000358976 44 6 0.000150429 0.000093653 -0.000086043 45 1 -0.000197409 0.000012947 -0.000092633 46 1 -0.000059313 -0.000034150 -0.000099566 47 1 -0.000099189 -0.000005811 0.000000241 48 1 -0.000048242 0.000020091 0.000109947 49 1 -0.000013243 0.000039822 0.000298557 50 6 0.000289376 -0.000321969 0.000261125 51 6 -0.000005904 -0.000116560 0.000361114 52 6 -0.000263902 0.000295021 0.000016980 53 6 0.000003650 0.000288423 -0.000216949 54 6 0.000454013 -0.000066664 -0.000251447 55 6 -0.000246669 -0.000243832 0.000191873 56 1 0.000323933 -0.000154785 0.000137996 57 1 0.000079739 0.000005261 -0.000068343 58 1 0.000033181 0.000076291 -0.000061640 59 1 -0.000081619 0.000070000 0.000011904 60 1 -0.000138990 0.000118536 -0.000068864 ------------------------------------------------------------------- Cartesian Forces: Max 0.004894523 RMS 0.000730939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003837039 RMS 0.000347605 Search for a local minimum. Step number 2 out of a maximum of 359 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.25D-04 DEPred=-1.17D-03 R= 7.90D-01 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 5.0454D-01 4.1110D-01 Trust test= 7.90D-01 RLast= 1.37D-01 DXMaxT set to 4.11D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00313 0.00512 0.00530 0.00599 Eigenvalues --- 0.00624 0.00974 0.01041 0.01124 0.01161 Eigenvalues --- 0.01211 0.01355 0.01493 0.01611 0.02039 Eigenvalues --- 0.02040 0.02072 0.02075 0.02081 0.02089 Eigenvalues --- 0.02090 0.02092 0.02100 0.02114 0.02114 Eigenvalues --- 0.02117 0.02120 0.02125 0.02129 0.02135 Eigenvalues --- 0.02137 0.02138 0.02139 0.02143 0.02144 Eigenvalues --- 0.02146 0.02148 0.02148 0.02149 0.02149 Eigenvalues --- 0.02149 0.02150 0.02151 0.02156 0.02156 Eigenvalues --- 0.02158 0.02162 0.02739 0.03656 0.04397 Eigenvalues --- 0.05184 0.05327 0.05613 0.05663 0.05691 Eigenvalues --- 0.05777 0.06173 0.06985 0.08467 0.08663 Eigenvalues --- 0.09426 0.11280 0.12406 0.13613 0.14059 Eigenvalues --- 0.14231 0.15260 0.15931 0.15997 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.18077 0.19454 0.21571 0.21922 0.21995 Eigenvalues --- 0.21998 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22003 0.22936 0.23435 0.23463 Eigenvalues --- 0.23470 0.23478 0.24920 0.24984 0.24989 Eigenvalues --- 0.24996 0.24999 0.25000 0.25157 0.28289 Eigenvalues --- 0.30405 0.31268 0.31927 0.33320 0.34173 Eigenvalues --- 0.34220 0.34249 0.34271 0.34356 0.34488 Eigenvalues --- 0.34732 0.34907 0.35084 0.35130 0.35145 Eigenvalues --- 0.35153 0.35159 0.35164 0.35173 0.35184 Eigenvalues --- 0.35186 0.35193 0.35201 0.35206 0.35221 Eigenvalues --- 0.35237 0.35243 0.35364 0.35394 0.35523 Eigenvalues --- 0.35603 0.36426 0.39186 0.41481 0.41571 Eigenvalues --- 0.41597 0.41681 0.41753 0.41822 0.41849 Eigenvalues --- 0.41863 0.45138 0.45163 0.45531 0.45699 Eigenvalues --- 0.45704 0.45792 0.45904 0.46126 0.46231 Eigenvalues --- 0.46298 0.46307 0.46359 0.46467 0.46487 Eigenvalues --- 0.46523 0.48532 0.51720 0.95104 RFO step: Lambda=-7.31628546D-04 EMin= 2.31718459D-03 Quartic linear search produced a step of -0.14493. Iteration 1 RMS(Cart)= 0.05708868 RMS(Int)= 0.00064160 Iteration 2 RMS(Cart)= 0.00178289 RMS(Int)= 0.00024597 Iteration 3 RMS(Cart)= 0.00000141 RMS(Int)= 0.00024597 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.14297 -0.00384 0.00292 -0.01814 -0.01523 3.12774 R2 4.04368 -0.00037 -0.00066 0.00021 -0.00044 4.04324 R3 3.47390 -0.00019 0.00122 -0.00459 -0.00337 3.47053 R4 3.59098 0.00080 0.00101 0.00034 0.00134 3.59232 R5 3.51525 -0.00019 0.00115 -0.00441 -0.00326 3.51199 R6 2.76594 0.00041 0.00026 -0.00018 0.00008 2.76602 R7 2.85103 -0.00029 0.00104 -0.00381 -0.00277 2.84826 R8 2.05978 -0.00004 0.00089 -0.00297 -0.00208 2.05770 R9 2.84865 0.00026 0.00089 -0.00214 -0.00125 2.84740 R10 2.78725 -0.00016 0.00113 -0.00402 -0.00289 2.78436 R11 2.05132 0.00001 0.00108 -0.00344 -0.00237 2.04895 R12 2.29319 -0.00043 0.00147 -0.00514 -0.00367 2.28952 R13 2.57595 -0.00026 0.00076 -0.00287 -0.00211 2.57384 R14 2.72862 0.00020 -0.00028 0.00134 0.00106 2.72968 R15 2.86171 -0.00013 0.00096 -0.00345 -0.00249 2.85921 R16 2.06224 -0.00001 0.00092 -0.00297 -0.00206 2.06018 R17 2.06272 -0.00001 0.00092 -0.00300 -0.00207 2.06065 R18 2.06358 -0.00005 0.00090 -0.00301 -0.00211 2.06147 R19 2.06315 -0.00003 0.00087 -0.00287 -0.00200 2.06114 R20 2.06419 0.00006 0.00092 -0.00281 -0.00189 2.06231 R21 2.63760 0.00037 0.00145 -0.00396 -0.00251 2.63509 R22 2.63574 0.00043 0.00144 -0.00384 -0.00240 2.63334 R23 2.62590 0.00041 0.00139 -0.00374 -0.00235 2.62355 R24 2.04661 0.00012 0.00090 -0.00259 -0.00169 2.04491 R25 2.62970 0.00045 0.00143 -0.00377 -0.00234 2.62736 R26 2.04796 0.00010 0.00092 -0.00271 -0.00179 2.04617 R27 2.62693 0.00039 0.00147 -0.00403 -0.00255 2.62438 R28 2.04736 0.00010 0.00093 -0.00274 -0.00181 2.04555 R29 2.62814 0.00041 0.00132 -0.00350 -0.00218 2.62596 R30 2.04770 0.00011 0.00092 -0.00270 -0.00178 2.04592 R31 2.04939 0.00009 0.00088 -0.00261 -0.00173 2.04766 R32 2.63836 0.00035 0.00166 -0.00469 -0.00303 2.63533 R33 2.63633 0.00033 0.00168 -0.00479 -0.00312 2.63322 R34 2.62408 0.00050 0.00148 -0.00386 -0.00237 2.62171 R35 2.04687 0.00016 0.00087 -0.00240 -0.00153 2.04534 R36 2.62723 0.00053 0.00153 -0.00391 -0.00239 2.62484 R37 2.04690 0.00012 0.00090 -0.00260 -0.00170 2.04520 R38 2.62663 0.00041 0.00152 -0.00414 -0.00262 2.62402 R39 2.04722 0.00010 0.00090 -0.00266 -0.00176 2.04546 R40 2.62950 0.00046 0.00150 -0.00398 -0.00248 2.62702 R41 2.04790 0.00009 0.00091 -0.00268 -0.00177 2.04613 R42 2.04411 0.00016 0.00094 -0.00263 -0.00168 2.04242 R43 2.64324 0.00027 0.00156 -0.00453 -0.00297 2.64028 R44 2.64368 0.00051 0.00170 -0.00449 -0.00279 2.64089 R45 2.63251 0.00043 0.00137 -0.00362 -0.00225 2.63026 R46 2.04064 0.00026 0.00090 -0.00227 -0.00137 2.03927 R47 2.62434 0.00038 0.00151 -0.00416 -0.00265 2.62169 R48 2.04834 0.00012 0.00092 -0.00266 -0.00174 2.04660 R49 2.62858 0.00043 0.00144 -0.00382 -0.00238 2.62620 R50 2.04779 0.00010 0.00093 -0.00274 -0.00181 2.04598 R51 2.62505 0.00051 0.00147 -0.00377 -0.00230 2.62275 R52 2.04803 0.00012 0.00093 -0.00269 -0.00176 2.04627 R53 2.04702 -0.00003 0.00093 -0.00305 -0.00212 2.04490 R54 2.64050 0.00036 0.00168 -0.00473 -0.00305 2.63744 R55 2.64556 0.00016 0.00176 -0.00541 -0.00364 2.64191 R56 2.62974 0.00051 0.00145 -0.00370 -0.00225 2.62748 R57 2.04227 0.00007 0.00084 -0.00253 -0.00170 2.04057 R58 2.62328 0.00051 0.00155 -0.00403 -0.00248 2.62080 R59 2.04733 0.00011 0.00090 -0.00265 -0.00174 2.04559 R60 2.62980 0.00048 0.00146 -0.00381 -0.00235 2.62746 R61 2.04747 0.00010 0.00091 -0.00267 -0.00176 2.04571 R62 2.62372 0.00038 0.00151 -0.00417 -0.00266 2.62106 R63 2.04754 0.00010 0.00090 -0.00263 -0.00173 2.04581 R64 2.04351 0.00035 0.00099 -0.00234 -0.00135 2.04216 A1 1.25987 0.00065 0.00007 0.00155 0.00162 1.26149 A2 2.05293 -0.00023 -0.00010 -0.00206 -0.00217 2.05077 A3 1.55953 -0.00014 -0.00023 0.00180 0.00157 1.56110 A4 2.23279 -0.00005 0.00018 -0.00080 -0.00063 2.23216 A5 1.66005 -0.00083 -0.00128 -0.00339 -0.00467 1.65538 A6 2.81536 0.00052 -0.00008 0.00331 0.00324 2.81860 A7 1.62095 -0.00058 -0.00016 -0.00469 -0.00486 1.61610 A8 1.67749 0.00048 0.00092 0.00137 0.00229 1.67978 A9 1.97423 0.00014 -0.00040 0.00148 0.00106 1.97530 A10 1.68231 0.00032 0.00074 0.00264 0.00338 1.68568 A11 1.82169 0.00027 -0.00067 0.00225 0.00158 1.82327 A12 1.74119 -0.00012 0.00002 -0.00025 -0.00024 1.74095 A13 1.87947 -0.00006 -0.00023 -0.00048 -0.00072 1.87875 A14 1.94128 0.00013 -0.00014 0.00090 0.00076 1.94204 A15 1.93107 0.00008 -0.00034 0.00212 0.00179 1.93286 A16 2.04172 -0.00001 0.00036 -0.00144 -0.00108 2.04064 A17 1.91719 -0.00002 0.00026 -0.00073 -0.00047 1.91672 A18 1.45628 -0.00078 0.00056 -0.00374 -0.00318 1.45310 A19 2.08554 0.00035 -0.00185 0.00617 0.00432 2.08986 A20 1.91682 0.00006 0.00044 -0.00411 -0.00366 1.91316 A21 2.02087 0.00054 -0.00050 0.00553 0.00502 2.02589 A22 1.99486 0.00020 0.00023 0.00129 0.00151 1.99638 A23 1.94443 -0.00038 0.00092 -0.00449 -0.00357 1.94086 A24 2.20207 0.00015 0.00015 0.00045 -0.00205 2.20003 A25 1.95150 -0.00064 -0.00055 -0.00002 -0.00321 1.94828 A26 2.12951 0.00053 0.00030 0.00129 -0.00107 2.12844 A27 2.02326 -0.00012 -0.00065 0.00169 0.00104 2.02430 A28 1.88056 0.00003 -0.00042 0.00142 0.00099 1.88155 A29 1.89938 -0.00019 0.00026 -0.00274 -0.00247 1.89690 A30 1.89782 0.00008 0.00032 -0.00008 0.00024 1.89806 A31 1.95152 0.00012 0.00010 0.00019 0.00029 1.95181 A32 1.95385 -0.00003 0.00005 0.00011 0.00016 1.95401 A33 1.87960 -0.00001 -0.00029 0.00097 0.00069 1.88029 A34 1.93975 0.00009 -0.00027 0.00146 0.00119 1.94094 A35 1.93759 0.00008 -0.00014 0.00092 0.00079 1.93837 A36 1.91565 -0.00011 0.00041 -0.00207 -0.00167 1.91398 A37 1.89222 -0.00004 -0.00022 0.00082 0.00060 1.89282 A38 1.88760 -0.00001 0.00011 -0.00051 -0.00040 1.88720 A39 1.88958 -0.00002 0.00011 -0.00067 -0.00056 1.88902 A40 2.12730 0.00015 -0.00015 0.00097 0.00082 2.12812 A41 2.08256 -0.00011 0.00008 -0.00063 -0.00055 2.08201 A42 2.07285 -0.00004 0.00006 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-0.00001 0.00009 -0.00030 -0.00021 -3.13757 D150 -0.00061 0.00003 -0.00025 0.00190 0.00166 0.00105 D151 3.10498 -0.00006 0.00025 -0.00325 -0.00300 3.10198 D152 -0.03833 -0.00008 0.00040 -0.00499 -0.00460 -0.04293 D153 0.00304 0.00003 0.00039 0.00120 0.00158 0.00462 D154 -3.14028 0.00001 0.00053 -0.00054 -0.00001 -3.14029 D155 -3.13910 0.00002 -0.00025 0.00322 0.00297 -3.13613 D156 -0.01157 -0.00005 -0.00034 0.00055 0.00021 -0.01137 D157 -0.03722 -0.00003 -0.00037 -0.00116 -0.00153 -0.03875 D158 3.09030 -0.00010 -0.00046 -0.00383 -0.00429 3.08601 D159 0.02713 -0.00002 -0.00018 -0.00040 -0.00057 0.02656 D160 -3.12451 -0.00001 -0.00008 -0.00055 -0.00064 -3.12515 D161 -3.11276 0.00001 -0.00032 0.00132 0.00100 -3.11176 D162 0.01879 0.00001 -0.00023 0.00116 0.00093 0.01972 D163 -0.02316 -0.00001 -0.00006 -0.00047 -0.00054 -0.02369 D164 3.12723 0.00001 0.00004 0.00033 0.00037 3.12760 D165 3.12855 -0.00001 -0.00016 -0.00032 -0.00047 3.12808 D166 -0.00424 0.00001 -0.00005 0.00048 0.00043 -0.00381 D167 -0.01095 0.00002 0.00008 0.00054 0.00062 -0.01033 D168 -3.13262 0.00003 0.00015 0.00118 0.00132 -3.13130 D169 3.12185 -0.00000 -0.00003 -0.00025 -0.00028 3.12157 D170 0.00018 0.00001 0.00004 0.00038 0.00042 0.00060 D171 0.04155 0.00001 0.00014 0.00030 0.00044 0.04199 D172 -3.08615 0.00008 0.00023 0.00293 0.00315 -3.08299 D173 -3.11984 -0.00001 0.00007 -0.00033 -0.00026 -3.12010 D174 0.03564 0.00006 0.00016 0.00230 0.00246 0.03810 Item Value Threshold Converged? Maximum Force 0.003837 0.000450 NO RMS Force 0.000348 0.000300 NO Maximum Displacement 0.347221 0.001800 NO RMS Displacement 0.057373 0.001200 NO Predicted change in Energy=-3.736504D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 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 15 0 -0.428636 -0.482871 -0.161648 2 8 0 0.773944 -0.960307 -1.193786 3 6 0 1.750241 0.129223 -1.146575 4 6 0 1.123533 0.987357 -0.077653 5 6 0 0.831124 2.381312 -0.454957 6 8 0 0.768951 2.816346 -1.584011 7 8 0 0.481079 3.131308 0.626739 8 6 0 0.077000 4.490340 0.350539 9 6 0 -0.236768 5.157332 1.671875 10 1 0 -1.053174 4.648815 2.186578 11 1 0 0.635614 5.159907 2.326545 12 1 0 -0.536800 6.192220 1.498728 13 1 0 0.886958 4.995315 -0.176250 14 1 0 -0.788818 4.470808 -0.312072 15 1 0 1.620363 0.937575 0.884792 16 1 0 1.726880 0.635325 -2.110418 17 6 0 3.138082 -0.391726 -0.876583 18 6 0 3.377880 -1.406036 0.049754 19 6 0 4.673019 -1.833115 0.309866 20 6 0 5.749161 -1.250384 -0.349971 21 6 0 5.519516 -0.241708 -1.276522 22 6 0 4.221939 0.179947 -1.540130 23 1 0 4.047187 0.962183 -2.269308 24 1 0 6.350050 0.213204 -1.801319 25 1 0 6.758419 -1.584946 -0.147043 26 1 0 4.843230 -2.624862 1.028611 27 1 0 2.547479 -1.873247 0.562723 28 6 0 -1.699442 0.670331 -0.815862 29 6 0 -1.797566 0.781753 -2.202491 30 6 0 -2.729124 1.636480 -2.773785 31 6 0 -3.577843 2.384723 -1.968089 32 6 0 -3.485714 2.276129 -0.586842 33 6 0 -2.547806 1.427320 -0.010309 34 1 0 -2.495783 1.352410 1.066640 35 1 0 -4.147674 2.850578 0.048926 36 1 0 -4.306420 3.049309 -2.414313 37 1 0 -2.789708 1.717942 -3.851287 38 1 0 -1.146367 0.197695 -2.839902 39 6 0 -1.377442 -2.081991 -0.556976 40 6 0 -0.789673 -3.203063 -1.148431 41 6 0 -1.526094 -4.361083 -1.380781 42 6 0 -2.866019 -4.424292 -1.026781 43 6 0 -3.465979 -3.318182 -0.436951 44 6 0 -2.727885 -2.165489 -0.207218 45 1 0 -3.222494 -1.319179 0.251141 46 1 0 -4.511779 -3.350667 -0.158047 47 1 0 -3.439463 -5.323966 -1.211041 48 1 0 -1.046244 -5.214127 -1.844440 49 1 0 0.249645 -3.172338 -1.437232 50 6 0 -0.480841 -0.655904 1.688010 51 6 0 -0.531437 -1.916359 2.285172 52 6 0 -0.523140 -2.046615 3.669437 53 6 0 -0.496019 -0.919436 4.476984 54 6 0 -0.448526 0.341236 3.892489 55 6 0 -0.416011 0.471632 2.512010 56 1 0 -0.324011 1.458205 2.080677 57 1 0 -0.417398 1.227559 4.513359 58 1 0 -0.502633 -1.020132 5.554812 59 1 0 -0.547523 -3.034041 4.112327 60 1 0 -0.580780 -2.805641 1.674632 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1333190 0.1227667 0.0969499 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1127 symmetry adapted cartesian basis functions of A symmetry. There are 1061 symmetry adapted basis functions of A symmetry. 1061 basis functions, 1616 primitive gaussians, 1127 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3630.8236308354 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 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= 1061 RedAO= T EigKep= 1.08D-06 NBF= 1061 NBsUse= 1052 1.00D-06 EigRej= 9.18D-07 NBFU= 1052 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93727/Gau-102735.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.997707 0.000660 0.002666 -0.067621 Ang= 7.76 deg. ExpMin= 3.48D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 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. SCF Done: E(RB3LYP) = -1688.76546044 A.U. after 14 cycles NFock= 14 Conv=0.22D-08 -V/T= 2.0036 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 15 -0.001617682 -0.000844712 0.001175081 2 8 0.000381294 0.000219895 -0.001555966 3 6 0.000735089 0.000662596 0.000253113 4 6 0.003508881 0.000910138 0.001708277 5 6 -0.009777459 -0.003879602 -0.007647122 6 8 0.003858912 -0.001022130 0.004482580 7 8 0.003608393 0.002162341 0.000858778 8 6 -0.000280396 0.000318310 0.000230214 9 6 -0.000037321 0.000096319 0.000332169 10 1 -0.000460163 0.000135679 -0.000467576 11 1 0.000368689 0.000565347 0.000071281 12 1 0.000461652 -0.000496563 -0.000335642 13 1 0.000558346 -0.000247213 0.000434410 14 1 -0.000432150 -0.000440556 -0.000020171 15 1 -0.000379639 0.001434553 0.000181541 16 1 -0.000067967 -0.000766976 0.000181222 17 6 -0.000532404 -0.000674399 -0.000359313 18 6 -0.000598381 0.000146614 -0.000593399 19 6 -0.000326459 0.000787784 -0.000093258 20 6 0.000194536 0.000665458 0.000588539 21 6 0.000632444 -0.000222240 0.000584200 22 6 0.000370667 -0.000734027 0.000117029 23 1 0.000299880 -0.000686439 0.000098899 24 1 0.000497986 -0.000178805 0.000559337 25 1 0.000191903 0.000560501 0.000502823 26 1 -0.000328930 0.000680128 -0.000094165 27 1 -0.000480971 0.000146756 -0.000559210 28 6 0.000064138 0.001455273 0.000722175 29 6 -0.000333334 -0.000052629 0.000951975 30 6 -0.000216300 -0.000820051 0.000563250 31 6 0.000170068 -0.000908128 -0.000345004 32 6 0.000239836 -0.000071291 -0.000960887 33 6 0.000032414 0.000774599 -0.000597439 34 1 0.000149712 0.000648205 -0.000408415 35 1 0.000178032 -0.000045596 -0.000747203 36 1 0.000043848 -0.000692393 -0.000313750 37 1 -0.000116966 -0.000607784 0.000433712 38 1 -0.000176759 0.000008600 0.000697015 39 6 0.001261344 0.000544797 -0.000230945 40 6 0.000487448 0.000170088 0.000844507 41 6 -0.000569306 0.000150778 0.000757908 42 6 -0.000927723 0.000021126 0.000015896 43 6 -0.000365360 -0.000363495 -0.000867511 44 6 0.000366541 -0.000322786 -0.000716707 45 1 0.000567567 -0.000265087 -0.000756955 46 1 -0.000332222 -0.000192786 -0.000673361 47 1 -0.000767636 0.000021524 -0.000049694 48 1 -0.000364741 0.000198589 0.000638824 49 1 0.000310314 0.000235539 0.000591527 50 6 -0.000042347 -0.000829685 0.001221373 51 6 -0.000930734 0.000007212 0.000616572 52 6 -0.000733475 0.000684093 -0.000022444 53 6 0.000164487 0.000792016 -0.000601653 54 6 0.000676337 0.000147833 -0.000630908 55 6 0.000894161 -0.000762555 -0.000273183 56 1 0.000360570 -0.000384424 -0.000089996 57 1 0.000608681 0.000037721 -0.000429876 58 1 0.000076027 0.000619351 -0.000454166 59 1 -0.000537631 0.000526553 0.000018274 60 1 -0.000585743 -0.000023963 0.000463419 ------------------------------------------------------------------- Cartesian Forces: Max 0.009777459 RMS 0.001273148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003267790 RMS 0.000686317 Search for a local minimum. Step number 3 out of a maximum of 359 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 3.35D-04 DEPred=-3.74D-04 R=-8.97D-01 Trust test=-8.97D-01 RLast= 2.15D-01 DXMaxT set to 2.06D-01 ITU= -1 1 0 Eigenvalues --- 0.00231 0.00313 0.00510 0.00530 0.00599 Eigenvalues --- 0.00624 0.00968 0.01037 0.01124 0.01160 Eigenvalues --- 0.01211 0.01380 0.01493 0.02038 0.02039 Eigenvalues --- 0.02061 0.02071 0.02080 0.02088 0.02090 Eigenvalues --- 0.02091 0.02099 0.02113 0.02114 0.02117 Eigenvalues --- 0.02120 0.02123 0.02126 0.02129 0.02135 Eigenvalues --- 0.02137 0.02138 0.02139 0.02143 0.02144 Eigenvalues --- 0.02146 0.02148 0.02148 0.02149 0.02149 Eigenvalues --- 0.02149 0.02150 0.02151 0.02156 0.02157 Eigenvalues --- 0.02158 0.02722 0.03555 0.04363 0.04633 Eigenvalues --- 0.05153 0.05330 0.05596 0.05657 0.05786 Eigenvalues --- 0.05890 0.06169 0.06956 0.08476 0.08641 Eigenvalues --- 0.09346 0.11287 0.12472 0.13629 0.14003 Eigenvalues --- 0.14146 0.15249 0.15782 0.15996 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16006 Eigenvalues --- 0.18163 0.19446 0.21305 0.21869 0.21996 Eigenvalues --- 0.21998 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22007 0.22510 0.23374 0.23465 Eigenvalues --- 0.23470 0.23478 0.24719 0.24906 0.24982 Eigenvalues --- 0.24993 0.24996 0.25008 0.25452 0.25971 Eigenvalues --- 0.28696 0.30683 0.31329 0.33296 0.34173 Eigenvalues --- 0.34219 0.34249 0.34270 0.34341 0.34474 Eigenvalues --- 0.34718 0.34905 0.35084 0.35130 0.35145 Eigenvalues --- 0.35153 0.35159 0.35164 0.35173 0.35184 Eigenvalues --- 0.35186 0.35193 0.35201 0.35207 0.35221 Eigenvalues --- 0.35236 0.35243 0.35364 0.35399 0.35522 Eigenvalues --- 0.35601 0.36504 0.39184 0.41507 0.41561 Eigenvalues --- 0.41594 0.41673 0.41750 0.41815 0.41842 Eigenvalues --- 0.41858 0.45137 0.45163 0.45531 0.45699 Eigenvalues --- 0.45705 0.45800 0.45904 0.46142 0.46237 Eigenvalues --- 0.46298 0.46307 0.46364 0.46468 0.46487 Eigenvalues --- 0.46524 0.51046 0.51938 0.94835 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.11111198D-03. DidBck=T Rises=T En-DIIS coefs: 0.42697 0.57303 Iteration 1 RMS(Cart)= 0.03918086 RMS(Int)= 0.00030134 Iteration 2 RMS(Cart)= 0.00089085 RMS(Int)= 0.00002807 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00002807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.12774 -0.00087 0.00873 -0.00587 0.00286 3.13060 R2 4.04324 0.00137 0.00025 0.00207 0.00232 4.04556 R3 3.47053 0.00028 0.00193 -0.00009 0.00184 3.47237 R4 3.59232 0.00033 -0.00077 0.00254 0.00177 3.59409 R5 3.51199 0.00074 0.00187 0.00049 0.00235 3.51435 R6 2.76602 0.00042 -0.00005 0.00078 0.00074 2.76676 R7 2.84826 0.00028 0.00159 0.00014 0.00172 2.84998 R8 2.05770 0.00074 0.00119 0.00052 0.00171 2.05941 R9 2.84740 0.00084 0.00072 0.00115 0.00186 2.84927 R10 2.78436 0.00115 0.00166 0.00068 0.00233 2.78670 R11 2.04895 0.00113 0.00136 0.00089 0.00225 2.05120 R12 2.28952 0.00327 0.00210 0.00071 0.00282 2.29234 R13 2.57384 0.00141 0.00121 0.00049 0.00170 2.57554 R14 2.72968 0.00007 -0.00061 0.00030 -0.00030 2.72938 R15 2.85921 0.00058 0.00143 0.00030 0.00172 2.86094 R16 2.06018 0.00074 0.00118 0.00057 0.00175 2.06193 R17 2.06065 0.00060 0.00119 0.00045 0.00164 2.06229 R18 2.06147 0.00067 0.00121 0.00046 0.00167 2.06314 R19 2.06114 0.00067 0.00115 0.00049 0.00164 2.06279 R20 2.06231 0.00075 0.00108 0.00069 0.00177 2.06408 R21 2.63509 0.00160 0.00144 0.00138 0.00282 2.63790 R22 2.63334 0.00167 0.00137 0.00148 0.00285 2.63619 R23 2.62355 0.00163 0.00135 0.00140 0.00275 2.62630 R24 2.04491 0.00075 0.00097 0.00076 0.00173 2.04664 R25 2.62736 0.00167 0.00134 0.00149 0.00283 2.63019 R26 2.04617 0.00076 0.00103 0.00074 0.00176 2.04793 R27 2.62438 0.00169 0.00146 0.00142 0.00289 2.62727 R28 2.04555 0.00078 0.00104 0.00075 0.00179 2.04734 R29 2.62596 0.00157 0.00125 0.00138 0.00262 2.62859 R30 2.04592 0.00077 0.00102 0.00075 0.00177 2.04769 R31 2.04766 0.00075 0.00099 0.00072 0.00171 2.04937 R32 2.63533 0.00191 0.00174 0.00155 0.00328 2.63861 R33 2.63322 0.00174 0.00179 0.00141 0.00320 2.63641 R34 2.62171 0.00170 0.00136 0.00155 0.00291 2.62462 R35 2.04534 0.00072 0.00088 0.00079 0.00166 2.04700 R36 2.62484 0.00174 0.00137 0.00162 0.00299 2.62783 R37 2.04520 0.00076 0.00097 0.00077 0.00174 2.04694 R38 2.62402 0.00180 0.00150 0.00152 0.00302 2.62703 R39 2.04546 0.00076 0.00101 0.00073 0.00174 2.04720 R40 2.62702 0.00174 0.00142 0.00153 0.00295 2.62997 R41 2.04613 0.00077 0.00102 0.00073 0.00175 2.04788 R42 2.04242 0.00078 0.00097 0.00084 0.00180 2.04422 R43 2.64028 0.00164 0.00170 0.00129 0.00299 2.64327 R44 2.64089 0.00176 0.00160 0.00166 0.00325 2.64414 R45 2.63026 0.00174 0.00129 0.00151 0.00280 2.63306 R46 2.03927 0.00071 0.00078 0.00091 0.00169 2.04096 R47 2.62169 0.00177 0.00152 0.00147 0.00299 2.62468 R48 2.04660 0.00076 0.00100 0.00076 0.00176 2.04836 R49 2.62620 0.00180 0.00137 0.00155 0.00291 2.62911 R50 2.04598 0.00077 0.00104 0.00074 0.00178 2.04775 R51 2.62275 0.00159 0.00132 0.00151 0.00282 2.62557 R52 2.04627 0.00077 0.00101 0.00078 0.00179 2.04805 R53 2.04490 0.00098 0.00122 0.00072 0.00193 2.04683 R54 2.63744 0.00191 0.00175 0.00157 0.00332 2.64076 R55 2.64191 0.00200 0.00209 0.00139 0.00348 2.64539 R56 2.62748 0.00169 0.00129 0.00157 0.00286 2.63034 R57 2.04057 0.00074 0.00097 0.00067 0.00164 2.04221 R58 2.62080 0.00173 0.00142 0.00159 0.00301 2.62380 R59 2.04559 0.00075 0.00100 0.00074 0.00174 2.04732 R60 2.62746 0.00172 0.00134 0.00156 0.00290 2.63036 R61 2.04571 0.00077 0.00101 0.00074 0.00175 2.04746 R62 2.62106 0.00184 0.00152 0.00149 0.00302 2.62408 R63 2.04581 0.00075 0.00099 0.00073 0.00172 2.04753 R64 2.04216 0.00052 0.00077 0.00090 0.00167 2.04384 A1 1.26149 -0.00035 -0.00093 0.00041 -0.00052 1.26097 A2 2.05077 -0.00005 0.00124 -0.00117 0.00007 2.05084 A3 1.56110 0.00057 -0.00090 0.00169 0.00078 1.56189 A4 2.23216 -0.00022 0.00036 -0.00103 -0.00067 2.23149 A5 1.65538 0.00007 0.00268 -0.00368 -0.00101 1.65438 A6 2.81860 0.00023 -0.00186 0.00210 0.00024 2.81884 A7 1.61610 0.00031 0.00278 -0.00265 0.00013 1.61623 A8 1.67978 -0.00021 -0.00131 0.00239 0.00108 1.68086 A9 1.97530 0.00028 -0.00061 0.00090 0.00030 1.97560 A10 1.68568 -0.00049 -0.00193 0.00135 -0.00058 1.68510 A11 1.82327 0.00088 -0.00091 0.00128 0.00037 1.82364 A12 1.74095 -0.00051 0.00014 -0.00036 -0.00023 1.74072 A13 1.87875 0.00007 0.00041 -0.00138 -0.00097 1.87778 A14 1.94204 0.00006 -0.00044 0.00026 -0.00018 1.94186 A15 1.93286 -0.00006 -0.00103 0.00045 -0.00057 1.93229 A16 2.04064 0.00052 0.00062 0.00062 0.00124 2.04188 A17 1.91672 -0.00013 0.00027 0.00018 0.00045 1.91716 A18 1.45310 -0.00001 0.00182 -0.00148 0.00034 1.45344 A19 2.08986 0.00010 -0.00248 0.00088 -0.00159 2.08827 A20 1.91316 -0.00025 0.00210 -0.00207 0.00002 1.91318 A21 2.02589 -0.00018 -0.00288 0.00116 -0.00172 2.02417 A22 1.99638 -0.00031 -0.00087 -0.00031 -0.00117 1.99520 A23 1.94086 0.00048 0.00204 0.00107 0.00312 1.94398 A24 2.20003 0.00003 0.00117 0.00064 0.00211 2.20214 A25 1.94828 0.00060 0.00184 -0.00035 0.00180 1.95008 A26 2.12844 -0.00009 0.00061 0.00126 0.00217 2.13062 A27 2.02430 -0.00039 -0.00060 -0.00065 -0.00125 2.02305 A28 1.88155 -0.00009 -0.00057 -0.00009 -0.00066 1.88090 A29 1.89690 0.00017 0.00142 -0.00071 0.00071 1.89761 A30 1.89806 -0.00013 -0.00014 0.00011 -0.00003 1.89803 A31 1.95181 -0.00010 -0.00017 0.00019 0.00002 1.95184 A32 1.95401 0.00017 -0.00009 0.00041 0.00032 1.95433 A33 1.88029 -0.00002 -0.00039 0.00005 -0.00035 1.87995 A34 1.94094 -0.00005 -0.00068 0.00025 -0.00043 1.94051 A35 1.93837 0.00010 -0.00045 0.00051 0.00006 1.93843 A36 1.91398 0.00005 0.00096 -0.00040 0.00055 1.91454 A37 1.89282 -0.00003 -0.00034 0.00007 -0.00027 1.89255 A38 1.88720 -0.00003 0.00023 -0.00022 0.00000 1.88720 A39 1.88902 -0.00005 0.00032 -0.00023 0.00009 1.88911 A40 2.12812 0.00004 -0.00047 0.00034 -0.00013 2.12799 A41 2.08201 -0.00004 0.00032 -0.00026 0.00006 2.08207 A42 2.07257 -0.00000 0.00016 -0.00010 0.00006 2.07263 A43 2.10442 -0.00000 -0.00015 0.00007 -0.00008 2.10434 A44 2.09094 -0.00000 -0.00036 0.00018 -0.00018 2.09076 A45 2.08776 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-0.00095 0.00169 -0.04124 D153 0.00462 -0.00004 -0.00091 0.00046 -0.00045 0.00417 D154 -3.14029 -0.00000 0.00000 0.00016 0.00017 -3.14012 D155 -3.13613 -0.00004 -0.00170 0.00050 -0.00120 -3.13733 D156 -0.01137 0.00002 -0.00012 -0.00043 -0.00055 -0.01192 D157 -0.03875 0.00002 0.00087 -0.00057 0.00030 -0.03844 D158 3.08601 0.00008 0.00246 -0.00150 0.00095 3.08696 D159 0.02656 0.00002 0.00033 -0.00014 0.00019 0.02675 D160 -3.12515 0.00003 0.00037 -0.00003 0.00033 -3.12481 D161 -3.11176 -0.00001 -0.00057 0.00015 -0.00042 -3.11218 D162 0.01972 -0.00001 -0.00054 0.00026 -0.00028 0.01944 D163 -0.02369 0.00002 0.00031 -0.00008 0.00022 -0.02347 D164 3.12760 -0.00001 -0.00021 0.00018 -0.00003 3.12756 D165 3.12808 0.00001 0.00027 -0.00019 0.00008 3.12816 D166 -0.00381 -0.00001 -0.00025 0.00007 -0.00017 -0.00399 D167 -0.01033 -0.00003 -0.00036 -0.00002 -0.00038 -0.01071 D168 -3.13130 -0.00004 -0.00076 0.00032 -0.00044 -3.13174 D169 3.12157 -0.00001 0.00016 -0.00028 -0.00012 3.12145 D170 0.00060 -0.00001 -0.00024 0.00006 -0.00018 0.00042 D171 0.04199 0.00001 -0.00025 0.00036 0.00011 0.04210 D172 -3.08299 -0.00005 -0.00181 0.00128 -0.00053 -3.08352 D173 -3.12010 0.00002 0.00015 0.00002 0.00017 -3.11994 D174 0.03810 -0.00004 -0.00141 0.00094 -0.00047 0.03763 Item Value Threshold Converged? Maximum Force 0.003268 0.000450 NO RMS Force 0.000686 0.000300 NO Maximum Displacement 0.243622 0.001800 NO RMS Displacement 0.039195 0.001200 NO Predicted change in Energy=-5.665613D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 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 15 0 -0.489118 -0.441831 -0.159400 2 8 0 0.658837 -1.036934 -1.195021 3 6 0 1.737993 -0.048379 -1.152747 4 6 0 1.201673 0.869061 -0.082623 5 6 0 1.045057 2.284766 -0.464541 6 8 0 1.063177 2.727976 -1.593582 7 8 0 0.834416 3.080206 0.621943 8 6 0 0.622357 4.482028 0.346264 9 6 0 0.442932 5.191513 1.671578 10 1 0 -0.424190 4.805836 2.211309 11 1 0 1.324653 5.070883 2.303687 12 1 0 0.289010 6.259133 1.499706 13 1 0 1.482431 4.864514 -0.205579 14 1 0 -0.255385 4.584737 -0.294044 15 1 0 1.695540 0.770896 0.878971 16 1 0 1.759819 0.456824 -2.118121 17 6 0 3.069756 -0.703793 -0.887800 18 6 0 3.212265 -1.737602 0.039302 19 6 0 4.461500 -2.290157 0.295370 20 6 0 5.588465 -1.815508 -0.369360 21 6 0 5.455493 -0.788161 -1.296606 22 6 0 4.203324 -0.240873 -1.556222 23 1 0 4.103413 0.555384 -2.285664 24 1 0 6.325448 -0.416538 -1.825046 25 1 0 6.561612 -2.247749 -0.169561 26 1 0 4.555724 -3.095201 1.014728 27 1 0 2.341059 -2.120745 0.556186 28 6 0 -1.641519 0.832213 -0.811464 29 6 0 -1.732234 0.952611 -2.199595 30 6 0 -2.576728 1.896742 -2.769204 31 6 0 -3.345144 2.726919 -1.960451 32 6 0 -3.260375 2.609826 -0.577821 33 6 0 -2.409058 1.670913 -0.002853 34 1 0 -2.361195 1.591135 1.074896 35 1 0 -3.860681 3.247822 0.060131 36 1 0 -4.005979 3.461087 -2.405313 37 1 0 -2.632234 1.983548 -3.847486 38 1 0 -1.143683 0.305945 -2.838981 39 6 0 -1.593001 -1.940877 -0.548724 40 6 0 -1.117940 -3.120888 -1.130454 41 6 0 -1.967693 -4.200835 -1.360826 42 6 0 -3.310692 -4.125191 -1.014808 43 6 0 -3.799526 -2.958738 -0.435113 44 6 0 -2.948672 -1.884294 -0.207011 45 1 0 -3.357653 -0.987837 0.242752 46 1 0 -4.845808 -2.882972 -0.162824 47 1 0 -3.971924 -4.964038 -1.197430 48 1 0 -1.573806 -5.101999 -1.816564 49 1 0 -0.078319 -3.197234 -1.412986 50 6 0 -0.551779 -0.607371 1.691869 51 6 0 -0.710770 -1.859625 2.291365 52 6 0 -0.711825 -1.988680 3.677286 53 6 0 -0.586067 -0.865901 4.484358 54 6 0 -0.430652 0.386780 3.897765 55 6 0 -0.388651 0.512739 2.515526 56 1 0 -0.212862 1.488061 2.082400 57 1 0 -0.322458 1.268508 4.518120 58 1 0 -0.599906 -0.964623 5.563232 59 1 0 -0.820845 -2.970691 4.121715 60 1 0 -0.837373 -2.742609 1.681283 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1327100 0.1223951 0.0964848 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1127 symmetry adapted cartesian basis functions of A symmetry. There are 1061 symmetry adapted basis functions of A symmetry. 1061 basis functions, 1616 primitive gaussians, 1127 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3624.0673683564 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 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= 1061 RedAO= T EigKep= 1.02D-06 NBF= 1061 NBsUse= 1052 1.00D-06 EigRej= 9.30D-07 NBFU= 1052 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93727/Gau-102735.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.998645 0.000652 -0.002185 0.051994 Ang= 5.97 deg. ExpMin= 3.48D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 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. SCF Done: E(RB3LYP) = -1688.76601805 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0037 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 15 -0.001039662 -0.000217076 0.001915928 2 8 -0.000245365 0.000213387 -0.001893124 3 6 0.000486819 0.000074068 -0.000042984 4 6 0.001055910 -0.000465207 -0.000270297 5 6 -0.000047685 0.000394705 0.000132796 6 8 0.000006309 -0.000318718 0.000203859 7 8 0.000006426 0.000216100 -0.000103220 8 6 -0.000010560 -0.000041319 -0.000051130 9 6 -0.000056703 0.000025178 0.000099923 10 1 -0.000059221 0.000020110 -0.000077938 11 1 0.000053524 0.000069508 0.000012057 12 1 0.000086308 -0.000088297 -0.000060442 13 1 0.000064212 -0.000023987 0.000087830 14 1 -0.000036931 -0.000087404 -0.000008022 15 1 -0.000191451 0.000180187 -0.000050906 16 1 -0.000091018 -0.000136826 0.000023013 17 6 -0.000167079 -0.000046426 -0.000065659 18 6 -0.000080165 -0.000033806 -0.000069047 19 6 -0.000025183 0.000098603 0.000005720 20 6 0.000016431 0.000090036 0.000063210 21 6 0.000074952 -0.000037292 0.000048258 22 6 0.000074029 -0.000128795 -0.000008175 23 1 0.000044602 -0.000089963 0.000018797 24 1 0.000066383 -0.000030711 0.000072176 25 1 0.000026902 0.000077522 0.000065209 26 1 -0.000047178 0.000087494 -0.000014073 27 1 -0.000075283 0.000023627 -0.000076374 28 6 0.000040549 0.000312200 0.000230330 29 6 -0.000101471 0.000003192 0.000095975 30 6 -0.000007245 -0.000094434 0.000068201 31 6 0.000049305 -0.000116929 -0.000041813 32 6 0.000060150 -0.000013097 -0.000093019 33 6 -0.000084595 0.000045387 -0.000085441 34 1 -0.000014349 0.000019781 -0.000072464 35 1 0.000026182 -0.000001031 -0.000096814 36 1 -0.000009901 -0.000092370 -0.000043749 37 1 -0.000011817 -0.000078569 0.000061258 38 1 -0.000035244 -0.000003432 0.000095912 39 6 0.000189374 0.000261857 -0.000306758 40 6 0.000171225 -0.000034426 0.000065936 41 6 -0.000122628 0.000005326 0.000083512 42 6 -0.000113374 0.000015610 0.000048489 43 6 -0.000009432 -0.000077745 -0.000128616 44 6 0.000115267 0.000018846 -0.000048623 45 1 0.000132243 -0.000060001 -0.000165372 46 1 -0.000034575 -0.000029285 -0.000090603 47 1 -0.000101215 0.000007613 -0.000011956 48 1 -0.000037083 0.000031002 0.000090187 49 1 0.000024520 0.000046625 0.000104453 50 6 0.000035727 -0.000040291 0.000293782 51 6 -0.000031932 -0.000135830 0.000147809 52 6 -0.000075358 0.000115356 0.000005702 53 6 0.000001443 0.000110981 -0.000064885 54 6 0.000097155 -0.000003101 -0.000066014 55 6 0.000031079 -0.000139567 -0.000087161 56 1 0.000108679 0.000007901 0.000069816 57 1 0.000073800 -0.000002950 -0.000060547 58 1 0.000006604 0.000079961 -0.000061759 59 1 -0.000072936 0.000070265 0.000008737 60 1 -0.000189469 -0.000053540 0.000098108 ------------------------------------------------------------------- Cartesian Forces: Max 0.001915928 RMS 0.000256352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001649061 RMS 0.000144352 Search for a local minimum. Step number 4 out of a maximum of 359 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.58D-04 DEPred=-5.67D-04 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 3.4569D-01 4.1727D-01 Trust test= 9.84D-01 RLast= 1.39D-01 DXMaxT set to 3.46D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00232 0.00324 0.00507 0.00530 0.00600 Eigenvalues --- 0.00620 0.00967 0.01039 0.01124 0.01161 Eigenvalues --- 0.01211 0.01381 0.01493 0.02038 0.02039 Eigenvalues --- 0.02071 0.02071 0.02080 0.02089 0.02090 Eigenvalues --- 0.02091 0.02102 0.02113 0.02114 0.02117 Eigenvalues --- 0.02120 0.02124 0.02129 0.02135 0.02137 Eigenvalues --- 0.02138 0.02139 0.02139 0.02143 0.02144 Eigenvalues --- 0.02146 0.02148 0.02148 0.02149 0.02149 Eigenvalues --- 0.02149 0.02150 0.02151 0.02156 0.02157 Eigenvalues --- 0.02158 0.02704 0.03626 0.04379 0.05011 Eigenvalues --- 0.05174 0.05345 0.05602 0.05658 0.05782 Eigenvalues --- 0.05872 0.06131 0.06902 0.08477 0.08664 Eigenvalues --- 0.09224 0.11283 0.12371 0.13627 0.13829 Eigenvalues --- 0.14132 0.15195 0.15934 0.15996 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 --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16012 Eigenvalues --- 0.18185 0.19562 0.21609 0.21925 0.21996 Eigenvalues --- 0.21999 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22009 0.22908 0.23452 0.23467 Eigenvalues --- 0.23471 0.23498 0.24843 0.24982 0.24992 Eigenvalues --- 0.24995 0.24997 0.25005 0.25562 0.27571 Eigenvalues --- 0.30157 0.30805 0.31335 0.33277 0.34166 Eigenvalues --- 0.34214 0.34248 0.34262 0.34290 0.34444 Eigenvalues --- 0.34755 0.34906 0.35083 0.35130 0.35145 Eigenvalues --- 0.35153 0.35159 0.35163 0.35172 0.35184 Eigenvalues --- 0.35186 0.35193 0.35201 0.35202 0.35218 Eigenvalues --- 0.35234 0.35243 0.35323 0.35396 0.35530 Eigenvalues --- 0.35543 0.35713 0.39186 0.41513 0.41571 Eigenvalues --- 0.41610 0.41687 0.41753 0.41823 0.41850 Eigenvalues --- 0.41866 0.45139 0.45161 0.45532 0.45699 Eigenvalues --- 0.45705 0.45798 0.45904 0.46141 0.46232 Eigenvalues --- 0.46298 0.46308 0.46356 0.46467 0.46487 Eigenvalues --- 0.46523 0.49247 0.51801 0.95617 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.44991337D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.83495 0.07247 0.09257 Iteration 1 RMS(Cart)= 0.00763412 RMS(Int)= 0.00001404 Iteration 2 RMS(Cart)= 0.00001727 RMS(Int)= 0.00001090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.13060 -0.00165 0.00094 -0.00780 -0.00686 3.12373 R2 4.04556 0.00065 -0.00034 0.00647 0.00613 4.05169 R3 3.47237 -0.00005 0.00001 -0.00054 -0.00054 3.47183 R4 3.59409 -0.00022 -0.00042 -0.00041 -0.00083 3.59326 R5 3.51435 -0.00017 -0.00009 -0.00093 -0.00101 3.51333 R6 2.76676 0.00044 -0.00013 0.00172 0.00159 2.76835 R7 2.84998 -0.00017 -0.00003 -0.00019 -0.00022 2.84976 R8 2.05941 0.00011 -0.00009 0.00033 0.00023 2.05965 R9 2.84927 0.00001 -0.00019 0.00027 0.00008 2.84935 R10 2.78670 -0.00018 -0.00012 -0.00057 -0.00068 2.78601 R11 2.05120 0.00010 -0.00015 0.00039 0.00024 2.05144 R12 2.29234 0.00037 -0.00013 0.00032 0.00019 2.29253 R13 2.57554 0.00013 -0.00009 0.00026 0.00018 2.57572 R14 2.72938 0.00011 -0.00005 0.00048 0.00044 2.72981 R15 2.86094 0.00004 -0.00005 0.00003 -0.00003 2.86091 R16 2.06193 0.00011 -0.00010 0.00033 0.00024 2.06216 R17 2.06229 0.00009 -0.00008 0.00024 0.00016 2.06245 R18 2.06314 0.00010 -0.00008 0.00026 0.00018 2.06332 R19 2.06279 0.00009 -0.00009 0.00025 0.00016 2.06295 R20 2.06408 0.00014 -0.00012 0.00046 0.00034 2.06443 R21 2.63790 0.00016 -0.00023 0.00055 0.00032 2.63822 R22 2.63619 0.00021 -0.00025 0.00069 0.00045 2.63664 R23 2.62630 0.00021 -0.00024 0.00069 0.00045 2.62675 R24 2.04664 0.00011 -0.00013 0.00040 0.00027 2.04691 R25 2.63019 0.00021 -0.00025 0.00070 0.00045 2.63064 R26 2.04793 0.00010 -0.00013 0.00036 0.00023 2.04817 R27 2.62727 0.00023 -0.00024 0.00071 0.00047 2.62774 R28 2.04734 0.00010 -0.00013 0.00038 0.00025 2.04759 R29 2.62859 0.00018 -0.00023 0.00061 0.00038 2.62897 R30 2.04769 0.00010 -0.00013 0.00037 0.00025 2.04794 R31 2.04937 0.00010 -0.00012 0.00037 0.00025 2.04961 R32 2.63861 0.00025 -0.00026 0.00079 0.00053 2.63914 R33 2.63641 0.00024 -0.00024 0.00071 0.00047 2.63688 R34 2.62462 0.00021 -0.00026 0.00072 0.00046 2.62508 R35 2.04700 0.00010 -0.00013 0.00040 0.00026 2.04727 R36 2.62783 0.00020 -0.00027 0.00071 0.00044 2.62827 R37 2.04694 0.00010 -0.00013 0.00037 0.00024 2.04718 R38 2.62703 0.00020 -0.00026 0.00068 0.00043 2.62746 R39 2.04720 0.00010 -0.00012 0.00036 0.00024 2.04744 R40 2.62997 0.00022 -0.00026 0.00073 0.00047 2.63044 R41 2.04788 0.00010 -0.00012 0.00036 0.00024 2.04812 R42 2.04422 0.00006 -0.00014 0.00026 0.00012 2.04434 R43 2.64327 0.00014 -0.00022 0.00044 0.00022 2.64349 R44 2.64414 0.00014 -0.00028 0.00055 0.00027 2.64441 R45 2.63306 0.00025 -0.00025 0.00083 0.00058 2.63364 R46 2.04096 0.00011 -0.00015 0.00047 0.00032 2.04128 R47 2.62468 0.00023 -0.00025 0.00073 0.00049 2.62516 R48 2.04836 0.00010 -0.00013 0.00037 0.00024 2.04861 R49 2.62911 0.00028 -0.00026 0.00090 0.00064 2.62974 R50 2.04775 0.00010 -0.00013 0.00036 0.00024 2.04799 R51 2.62557 0.00017 -0.00025 0.00060 0.00035 2.62592 R52 2.04805 0.00010 -0.00013 0.00037 0.00024 2.04830 R53 2.04683 0.00022 -0.00012 0.00070 0.00057 2.04741 R54 2.64076 0.00012 -0.00027 0.00047 0.00020 2.64096 R55 2.64539 0.00019 -0.00024 0.00056 0.00032 2.64571 R56 2.63034 0.00022 -0.00026 0.00075 0.00048 2.63083 R57 2.04221 0.00022 -0.00011 0.00069 0.00057 2.04278 R58 2.62380 0.00023 -0.00027 0.00076 0.00049 2.62429 R59 2.04732 0.00010 -0.00013 0.00037 0.00024 2.04757 R60 2.63036 0.00026 -0.00026 0.00086 0.00060 2.63096 R61 2.04746 0.00010 -0.00013 0.00037 0.00024 2.04770 R62 2.62408 0.00022 -0.00025 0.00072 0.00047 2.62455 R63 2.04753 0.00009 -0.00012 0.00035 0.00022 2.04776 R64 2.04384 0.00008 -0.00015 0.00035 0.00019 2.04403 A1 1.26097 0.00012 -0.00006 0.00042 0.00035 1.26132 A2 2.05084 -0.00010 0.00019 -0.00077 -0.00058 2.05026 A3 1.56189 0.00031 -0.00027 0.00311 0.00284 1.56473 A4 2.23149 -0.00016 0.00017 -0.00265 -0.00247 2.22902 A5 1.65438 -0.00011 0.00060 -0.00128 -0.00068 1.65370 A6 2.81884 0.00044 -0.00034 0.00343 0.00309 2.82193 A7 1.61623 -0.00004 0.00043 -0.00111 -0.00067 1.61556 A8 1.68086 -0.00018 -0.00039 -0.00021 -0.00060 1.68026 A9 1.97560 0.00028 -0.00015 0.00314 0.00300 1.97860 A10 1.68510 -0.00024 -0.00022 -0.00208 -0.00229 1.68281 A11 1.82364 0.00031 -0.00021 0.00163 0.00142 1.82506 A12 1.74072 -0.00006 0.00006 0.00068 0.00074 1.74146 A13 1.87778 0.00004 0.00023 -0.00142 -0.00120 1.87659 A14 1.94186 -0.00006 -0.00004 -0.00035 -0.00039 1.94147 A15 1.93229 -0.00001 -0.00007 0.00015 0.00008 1.93237 A16 2.04188 0.00012 -0.00010 0.00076 0.00065 2.04253 A17 1.91716 -0.00002 -0.00003 0.00002 -0.00001 1.91715 A18 1.45344 -0.00036 0.00024 -0.00293 -0.00270 1.45075 A19 2.08827 0.00030 -0.00014 0.00317 0.00303 2.09130 A20 1.91318 -0.00006 0.00033 -0.00256 -0.00223 1.91096 A21 2.02417 0.00010 -0.00018 -0.00028 -0.00045 2.02372 A22 1.99520 0.00004 0.00005 -0.00001 0.00003 1.99524 A23 1.94398 -0.00006 -0.00018 0.00153 0.00134 1.94532 A24 2.20214 -0.00007 -0.00016 -0.00027 -0.00031 2.20182 A25 1.95008 0.00003 0.00000 -0.00008 0.00004 1.95011 A26 2.13062 0.00004 -0.00026 0.00044 0.00029 2.13091 A27 2.02305 -0.00016 0.00011 -0.00076 -0.00065 2.02239 A28 1.88090 -0.00001 0.00002 0.00001 0.00002 1.88092 A29 1.89761 -0.00000 0.00011 -0.00045 -0.00034 1.89727 A30 1.89803 0.00001 -0.00002 0.00009 0.00007 1.89810 A31 1.95184 0.00001 -0.00003 0.00006 0.00003 1.95186 A32 1.95433 0.00001 -0.00007 0.00028 0.00021 1.95454 A33 1.87995 -0.00001 -0.00001 -0.00001 -0.00001 1.87993 A34 1.94051 0.00001 -0.00004 0.00020 0.00016 1.94067 A35 1.93843 0.00001 -0.00008 0.00034 0.00025 1.93868 A36 1.91454 0.00001 0.00006 -0.00021 -0.00015 1.91439 A37 1.89255 -0.00001 -0.00001 0.00007 0.00006 1.89260 A38 1.88720 -0.00001 0.00004 -0.00023 -0.00020 1.88701 A39 1.88911 -0.00001 0.00004 -0.00018 -0.00014 1.88896 A40 2.12799 0.00005 -0.00005 0.00037 0.00031 2.12830 A41 2.08207 -0.00009 0.00004 -0.00048 -0.00044 2.08163 A42 2.07263 0.00004 0.00002 0.00010 0.00011 2.07274 A43 2.10434 -0.00002 -0.00001 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-0.00003 -0.00046 -0.00049 -0.00018 D151 3.10305 -0.00000 0.00010 -0.00079 -0.00068 3.10236 D152 -0.04124 -0.00002 0.00015 -0.00167 -0.00153 -0.04277 D153 0.00417 -0.00001 -0.00007 -0.00011 -0.00018 0.00399 D154 -3.14012 -0.00002 -0.00003 -0.00099 -0.00102 -3.14114 D155 -3.13733 0.00002 -0.00008 0.00065 0.00058 -3.13675 D156 -0.01192 -0.00004 0.00007 -0.00229 -0.00221 -0.01413 D157 -0.03844 0.00000 0.00009 -0.00009 -0.00000 -0.03845 D158 3.08696 -0.00005 0.00024 -0.00303 -0.00279 3.08417 D159 0.02675 0.00001 0.00002 0.00026 0.00028 0.02703 D160 -3.12481 0.00000 0.00000 -0.00001 -0.00001 -3.12483 D161 -3.11218 0.00002 -0.00002 0.00113 0.00111 -3.11107 D162 0.01944 0.00002 -0.00004 0.00086 0.00082 0.02026 D163 -0.02347 -0.00000 0.00001 -0.00020 -0.00019 -0.02366 D164 3.12756 -0.00000 -0.00003 -0.00003 -0.00005 3.12751 D165 3.12816 0.00000 0.00003 0.00008 0.00011 3.12827 D166 -0.00399 0.00000 -0.00001 0.00025 0.00024 -0.00375 D167 -0.01071 -0.00000 0.00000 -0.00000 0.00000 -0.01071 D168 -3.13174 0.00001 -0.00005 0.00059 0.00054 -3.13120 D169 3.12145 -0.00000 0.00005 -0.00018 -0.00013 3.12132 D170 0.00042 0.00001 -0.00001 0.00042 0.00041 0.00083 D171 0.04210 0.00000 -0.00006 0.00015 0.00009 0.04218 D172 -3.08352 0.00005 -0.00021 0.00305 0.00284 -3.08068 D173 -3.11994 -0.00001 -0.00000 -0.00045 -0.00045 -3.12039 D174 0.03763 0.00004 -0.00015 0.00245 0.00230 0.03994 Item Value Threshold Converged? Maximum Force 0.001649 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.027487 0.001800 NO RMS Displacement 0.007640 0.001200 NO Predicted change in Energy=-2.214749D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 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 15 0 -0.501324 -0.430372 -0.159734 2 8 0 0.630726 -1.048230 -1.193733 3 6 0 1.733401 -0.084705 -1.151316 4 6 0 1.221537 0.843263 -0.078461 5 6 0 1.102139 2.263186 -0.456757 6 8 0 1.131337 2.708200 -1.584967 7 8 0 0.913974 3.061436 0.631906 8 6 0 0.739763 4.469208 0.358833 9 6 0 0.581230 5.181029 1.685543 10 1 0 -0.295277 4.817977 2.226002 11 1 0 1.460325 5.036116 2.316355 12 1 0 0.455588 6.252813 1.515432 13 1 0 1.609593 4.828865 -0.193315 14 1 0 -0.135473 4.596915 -0.280548 15 1 0 1.711850 0.728365 0.883240 16 1 0 1.764298 0.421282 -2.116171 17 6 0 3.049902 -0.772338 -0.891563 18 6 0 3.169489 -1.815425 0.028615 19 6 0 4.406382 -2.397461 0.280544 20 6 0 5.543717 -1.943388 -0.381397 21 6 0 5.433424 -0.906929 -1.301825 22 6 0 4.193485 -0.330219 -1.557497 23 1 0 4.111275 0.473048 -2.281637 24 1 0 6.311396 -0.551085 -1.828129 25 1 0 6.507174 -2.398500 -0.184739 26 1 0 4.482767 -3.209357 0.994482 27 1 0 2.290010 -2.182695 0.543309 28 6 0 -1.622460 0.871616 -0.810303 29 6 0 -1.706873 0.997391 -2.198635 30 6 0 -2.527429 1.962645 -2.768425 31 6 0 -3.278827 2.808656 -1.959693 32 6 0 -3.201321 2.685601 -0.576929 33 6 0 -2.373927 1.725267 -0.001815 34 1 0 -2.332002 1.641653 1.075955 35 1 0 -3.788863 3.335544 0.061061 36 1 0 -3.921332 3.559058 -2.404626 37 1 0 -2.577524 2.053475 -3.846771 38 1 0 -1.131514 0.338974 -2.838271 39 6 0 -1.642500 -1.900670 -0.549012 40 6 0 -1.199612 -3.090249 -1.136890 41 6 0 -2.077904 -4.147210 -1.368680 42 6 0 -3.417706 -4.038101 -1.018200 43 6 0 -3.874671 -2.861230 -0.432785 44 6 0 -2.995385 -1.810039 -0.203040 45 1 0 -3.379838 -0.904519 0.250914 46 1 0 -4.917997 -2.759220 -0.157228 47 1 0 -4.101057 -4.858975 -1.201812 48 1 0 -1.708656 -5.056592 -1.829008 49 1 0 -0.163092 -3.192655 -1.423184 50 6 0 -0.565528 -0.601625 1.690425 51 6 0 -0.760063 -1.852239 2.283074 52 6 0 -0.761957 -1.989274 3.668485 53 6 0 -0.601761 -0.875048 4.481731 54 6 0 -0.410852 0.376165 3.901762 55 6 0 -0.367894 0.508783 2.519927 56 1 0 -0.161826 1.480588 2.092016 57 1 0 -0.275153 1.250820 4.526911 58 1 0 -0.616238 -0.979514 5.560185 59 1 0 -0.898924 -2.970338 4.107551 60 1 0 -0.914734 -2.727688 1.668086 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1326820 0.1223071 0.0964157 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1127 symmetry adapted cartesian basis functions of A symmetry. There are 1061 symmetry adapted basis functions of A symmetry. 1061 basis functions, 1616 primitive gaussians, 1127 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3623.2869129882 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 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= 1061 RedAO= T EigKep= 1.02D-06 NBF= 1061 NBsUse= 1052 1.00D-06 EigRej= 9.35D-07 NBFU= 1052 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93727/Gau-102735.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999924 -0.001488 -0.000460 0.012205 Ang= -1.41 deg. ExpMin= 3.48D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 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. SCF Done: E(RB3LYP) = -1688.76604106 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0037 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 15 -0.000980630 -0.000130963 0.000595503 2 8 -0.000272227 0.000265811 -0.000769353 3 6 0.000403355 0.000019941 0.000098932 4 6 0.000818030 -0.000378907 -0.000104740 5 6 -0.000175482 0.000545583 0.000136201 6 8 0.000035843 -0.000366571 0.000100399 7 8 0.000046259 0.000023680 -0.000122074 8 6 -0.000025103 0.000051298 0.000023801 9 6 0.000011049 -0.000033787 0.000002622 10 1 -0.000031127 0.000014167 -0.000018663 11 1 0.000009620 0.000026275 0.000013428 12 1 0.000022861 -0.000015002 -0.000020710 13 1 0.000023381 -0.000026714 0.000010168 14 1 -0.000008204 -0.000028139 -0.000008880 15 1 -0.000130654 0.000029415 0.000059923 16 1 -0.000047541 -0.000030400 -0.000037618 17 6 -0.000141519 0.000044478 -0.000026317 18 6 -0.000021070 -0.000019931 0.000001643 19 6 0.000053188 -0.000023244 0.000050247 20 6 -0.000029822 0.000011137 -0.000037845 21 6 -0.000028990 -0.000017511 -0.000040900 22 6 0.000054168 -0.000000996 0.000005303 23 1 0.000000155 -0.000009070 -0.000005246 24 1 0.000005771 -0.000005253 0.000006284 25 1 0.000003050 0.000008691 0.000006067 26 1 -0.000009128 0.000007863 -0.000002699 27 1 -0.000000644 -0.000020364 -0.000007256 28 6 0.000048844 0.000004812 0.000124130 29 6 0.000052711 -0.000036959 0.000040639 30 6 0.000000125 0.000022926 -0.000035034 31 6 -0.000018566 0.000023507 0.000025132 32 6 -0.000015798 0.000018081 0.000038812 33 6 0.000054093 -0.000036074 0.000021069 34 1 0.000050709 0.000130367 -0.000013216 35 1 0.000001009 0.000009166 -0.000007867 36 1 0.000011030 -0.000006697 0.000000135 37 1 -0.000006931 -0.000001617 0.000007177 38 1 -0.000009432 0.000003596 0.000000540 39 6 0.000023207 -0.000105731 -0.000050396 40 6 0.000042926 -0.000095858 -0.000054946 41 6 -0.000044824 -0.000011542 -0.000039599 42 6 0.000044836 0.000008731 0.000043429 43 6 0.000048371 0.000019056 0.000011202 44 6 -0.000064165 -0.000076848 -0.000033556 45 1 0.000003172 0.000016463 0.000020666 46 1 -0.000009212 0.000002107 -0.000003169 47 1 -0.000009965 -0.000000866 0.000000395 48 1 -0.000008393 0.000003590 0.000003503 49 1 0.000052428 0.000013192 0.000016539 50 6 0.000236901 0.000057306 0.000183575 51 6 -0.000091114 0.000124616 -0.000018174 52 6 0.000039191 -0.000019899 -0.000016330 53 6 -0.000001088 -0.000042785 0.000022549 54 6 -0.000039464 0.000009159 -0.000001069 55 6 -0.000009695 0.000073694 -0.000063097 56 1 -0.000058046 -0.000112624 -0.000075633 57 1 -0.000000349 -0.000003656 -0.000014782 58 1 0.000004584 0.000008206 -0.000008614 59 1 0.000001852 0.000012577 0.000006698 60 1 0.000086464 0.000048515 -0.000038925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000980630 RMS 0.000147715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000658819 RMS 0.000073567 Search for a local minimum. Step number 5 out of a maximum of 359 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.30D-05 DEPred=-2.21D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.42D-02 DXNew= 5.8138D-01 1.0258D-01 Trust test= 1.04D+00 RLast= 3.42D-02 DXMaxT set to 3.46D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00224 0.00354 0.00520 0.00530 0.00589 Eigenvalues --- 0.00642 0.00918 0.01040 0.01125 0.01152 Eigenvalues --- 0.01222 0.01391 0.01492 0.02035 0.02042 Eigenvalues --- 0.02071 0.02080 0.02085 0.02089 0.02091 Eigenvalues --- 0.02098 0.02112 0.02114 0.02116 0.02120 Eigenvalues --- 0.02121 0.02129 0.02135 0.02137 0.02138 Eigenvalues --- 0.02139 0.02141 0.02143 0.02144 0.02146 Eigenvalues --- 0.02148 0.02148 0.02149 0.02149 0.02150 Eigenvalues --- 0.02150 0.02150 0.02156 0.02157 0.02158 Eigenvalues --- 0.02195 0.02730 0.03576 0.04330 0.04736 Eigenvalues --- 0.05102 0.05337 0.05418 0.05621 0.05665 Eigenvalues --- 0.05784 0.06151 0.06887 0.08442 0.08672 Eigenvalues --- 0.09080 0.11071 0.11305 0.13626 0.14015 Eigenvalues --- 0.14411 0.15161 0.15989 0.15996 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16020 0.16077 Eigenvalues --- 0.17882 0.19616 0.21714 0.21929 0.21996 Eigenvalues --- 0.21998 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.22001 0.22030 0.22691 0.23455 0.23470 Eigenvalues --- 0.23487 0.23570 0.24748 0.24982 0.24988 Eigenvalues --- 0.24995 0.25002 0.25235 0.25909 0.28346 Eigenvalues --- 0.29565 0.30576 0.31370 0.33215 0.34141 Eigenvalues --- 0.34189 0.34232 0.34249 0.34278 0.34439 Eigenvalues --- 0.34770 0.34927 0.35084 0.35130 0.35145 Eigenvalues --- 0.35153 0.35159 0.35164 0.35173 0.35184 Eigenvalues --- 0.35186 0.35193 0.35202 0.35216 0.35229 Eigenvalues --- 0.35235 0.35243 0.35372 0.35415 0.35485 Eigenvalues --- 0.35649 0.35928 0.39193 0.41519 0.41585 Eigenvalues --- 0.41614 0.41730 0.41786 0.41851 0.41866 Eigenvalues --- 0.41912 0.45142 0.45198 0.45531 0.45696 Eigenvalues --- 0.45709 0.45797 0.45902 0.46140 0.46220 Eigenvalues --- 0.46297 0.46304 0.46363 0.46462 0.46485 Eigenvalues --- 0.46528 0.50158 0.51817 0.95451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-6.40098263D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.79855 1.37719 -0.45606 -0.71968 Iteration 1 RMS(Cart)= 0.01066219 RMS(Int)= 0.00008621 Iteration 2 RMS(Cart)= 0.00007882 RMS(Int)= 0.00007236 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.12373 -0.00066 -0.00622 -0.00169 -0.00791 3.11582 R2 4.05169 0.00046 0.00118 0.00754 0.00872 4.06041 R3 3.47183 -0.00019 -0.00015 -0.00107 -0.00123 3.47061 R4 3.59326 -0.00008 0.00322 -0.00446 -0.00124 3.59202 R5 3.51333 0.00015 0.00062 -0.00122 -0.00060 3.51274 R6 2.76835 0.00036 0.00060 0.00161 0.00221 2.77056 R7 2.84976 -0.00005 0.00008 -0.00049 -0.00041 2.84935 R8 2.05965 0.00000 0.00047 -0.00036 0.00012 2.05977 R9 2.84935 -0.00008 0.00128 -0.00150 -0.00022 2.84912 R10 2.78601 -0.00023 0.00080 -0.00206 -0.00126 2.78476 R11 2.05144 -0.00003 0.00090 -0.00088 0.00002 2.05146 R12 2.29253 0.00037 0.00063 -0.00034 0.00029 2.29282 R13 2.57572 0.00013 0.00044 -0.00019 0.00025 2.57597 R14 2.72981 0.00001 0.00032 0.00013 0.00045 2.73027 R15 2.86091 0.00002 0.00024 -0.00032 -0.00008 2.86083 R16 2.06216 0.00003 0.00053 -0.00036 0.00017 2.06233 R17 2.06245 0.00003 0.00041 -0.00031 0.00010 2.06255 R18 2.06332 0.00004 0.00041 -0.00026 0.00014 2.06347 R19 2.06295 0.00003 0.00046 -0.00035 0.00011 2.06306 R20 2.06443 0.00003 0.00066 -0.00038 0.00028 2.06471 R21 2.63822 -0.00004 0.00144 -0.00139 0.00005 2.63827 R22 2.63664 0.00000 0.00154 -0.00130 0.00024 2.63687 R23 2.62675 0.00001 0.00145 -0.00118 0.00026 2.62701 R24 2.04691 0.00000 0.00076 -0.00061 0.00015 2.04706 R25 2.63064 -0.00004 0.00155 -0.00137 0.00018 2.63082 R26 2.04817 0.00001 0.00074 -0.00061 0.00013 2.04830 R27 2.62774 0.00001 0.00146 -0.00119 0.00027 2.62801 R28 2.04759 0.00001 0.00075 -0.00061 0.00014 2.04773 R29 2.62897 -0.00004 0.00144 -0.00131 0.00013 2.62910 R30 2.04794 0.00001 0.00075 -0.00062 0.00014 2.04808 R31 2.04961 0.00001 0.00071 -0.00057 0.00014 2.04975 R32 2.63914 -0.00000 0.00157 -0.00129 0.00029 2.63942 R33 2.63688 -0.00005 0.00142 -0.00127 0.00015 2.63703 R34 2.62508 -0.00002 0.00162 -0.00141 0.00021 2.62529 R35 2.04727 0.00000 0.00080 -0.00066 0.00014 2.04741 R36 2.62827 -0.00000 0.00171 -0.00150 0.00021 2.62848 R37 2.04718 0.00001 0.00077 -0.00064 0.00013 2.04731 R38 2.62746 0.00001 0.00158 -0.00135 0.00022 2.62768 R39 2.04744 0.00001 0.00073 -0.00060 0.00013 2.04757 R40 2.63044 -0.00005 0.00159 -0.00142 0.00017 2.63061 R41 2.04812 0.00001 0.00073 -0.00061 0.00013 2.04825 R42 2.04434 0.00012 0.00088 -0.00064 0.00024 2.04458 R43 2.64349 -0.00009 0.00134 -0.00147 -0.00014 2.64335 R44 2.64441 0.00002 0.00176 -0.00170 0.00006 2.64447 R45 2.63364 0.00002 0.00156 -0.00117 0.00039 2.63403 R46 2.04128 0.00004 0.00094 -0.00067 0.00027 2.04154 R47 2.62516 -0.00005 0.00151 -0.00132 0.00019 2.62535 R48 2.04861 0.00001 0.00077 -0.00064 0.00013 2.04874 R49 2.62974 0.00001 0.00158 -0.00115 0.00043 2.63017 R50 2.04799 0.00001 0.00074 -0.00061 0.00013 2.04812 R51 2.62592 -0.00004 0.00159 -0.00151 0.00009 2.62601 R52 2.04830 0.00001 0.00078 -0.00066 0.00013 2.04842 R53 2.04741 -0.00002 0.00063 -0.00024 0.00039 2.04779 R54 2.64096 0.00013 0.00166 -0.00148 0.00018 2.64115 R55 2.64571 0.00002 0.00140 -0.00128 0.00012 2.64583 R56 2.63083 -0.00000 0.00164 -0.00137 0.00027 2.63110 R57 2.04278 -0.00010 0.00059 -0.00034 0.00024 2.04302 R58 2.62429 -0.00004 0.00165 -0.00145 0.00020 2.62449 R59 2.04757 0.00001 0.00074 -0.00061 0.00013 2.04770 R60 2.63096 -0.00006 0.00160 -0.00132 0.00028 2.63124 R61 2.04770 0.00001 0.00075 -0.00061 0.00014 2.04784 R62 2.62455 -0.00002 0.00154 -0.00132 0.00022 2.62476 R63 2.04776 0.00001 0.00073 -0.00062 0.00011 2.04787 R64 2.04403 0.00003 0.00096 -0.00083 0.00012 2.04415 A1 1.26132 0.00007 0.00048 -0.00038 0.00009 1.26142 A2 2.05026 0.00004 -0.00136 0.00091 -0.00046 2.04979 A3 1.56473 0.00001 0.00148 0.00166 0.00315 1.56787 A4 2.22902 -0.00005 -0.00074 -0.00179 -0.00253 2.22648 A5 1.65370 -0.00009 -0.00441 0.00269 -0.00171 1.65199 A6 2.82193 0.00009 0.00199 0.00137 0.00336 2.82529 A7 1.61556 -0.00016 -0.00320 0.00185 -0.00134 1.61421 A8 1.68026 0.00003 0.00304 -0.00377 -0.00074 1.67952 A9 1.97860 -0.00003 0.00052 0.00195 0.00245 1.98105 A10 1.68281 0.00013 0.00221 -0.00271 -0.00050 1.68231 A11 1.82506 0.00009 0.00129 0.00062 0.00191 1.82696 A12 1.74146 0.00001 -0.00059 0.00154 0.00096 1.74242 A13 1.87659 0.00002 -0.00141 0.00032 -0.00110 1.87549 A14 1.94147 -0.00008 0.00042 -0.00135 -0.00093 1.94054 A15 1.93237 -0.00003 0.00060 -0.00058 0.00003 1.93239 A16 2.04253 0.00005 0.00055 0.00016 0.00070 2.04323 A17 1.91715 0.00002 0.00019 0.00001 0.00019 1.91734 A18 1.45075 -0.00018 -0.00134 -0.00195 -0.00330 1.44745 A19 2.09130 0.00010 0.00063 0.00275 0.00339 2.09469 A20 1.91096 -0.00001 -0.00216 -0.00025 -0.00242 1.90853 A21 2.02372 0.00011 0.00169 -0.00157 0.00012 2.02384 A22 1.99524 -0.00002 -0.00030 -0.00026 -0.00058 1.99466 A23 1.94532 -0.00003 0.00082 0.00075 0.00158 1.94690 A24 2.20182 0.00008 0.00107 -0.00041 -0.00011 2.20171 A25 1.95011 -0.00005 -0.00021 0.00091 -0.00008 1.95003 A26 2.13091 -0.00004 0.00173 -0.00087 0.00008 2.13099 A27 2.02239 0.00003 -0.00059 0.00013 -0.00046 2.02193 A28 1.88092 -0.00002 -0.00006 0.00009 0.00002 1.88095 A29 1.89727 0.00002 -0.00088 0.00075 -0.00013 1.89715 A30 1.89810 0.00001 0.00012 -0.00011 0.00001 1.89811 A31 1.95186 0.00000 0.00023 -0.00019 0.00004 1.95191 A32 1.95454 -0.00000 0.00045 -0.00036 0.00009 1.95463 A33 1.87993 -0.00001 0.00009 -0.00014 -0.00005 1.87989 A34 1.94067 -0.00001 0.00032 -0.00022 0.00010 1.94077 A35 1.93868 -0.00001 0.00058 -0.00042 0.00017 1.93885 A36 1.91439 0.00002 -0.00052 0.00048 -0.00004 1.91435 A37 1.89260 0.00001 0.00010 -0.00006 0.00004 1.89264 A38 1.88701 -0.00000 -0.00024 0.00008 -0.00016 1.88685 A39 1.88896 -0.00000 -0.00027 0.00015 -0.00012 1.88885 A40 2.12830 0.00002 0.00038 -0.00001 0.00036 2.12867 A41 2.08163 -0.00005 -0.00024 -0.00033 -0.00058 2.08105 A42 2.07274 0.00003 -0.00016 0.00035 0.00019 2.07293 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-0.00054 D151 3.10236 0.00001 -0.00077 0.00100 0.00023 3.10259 D152 -0.04277 0.00004 -0.00102 0.00158 0.00056 -0.04220 D153 0.00399 -0.00003 0.00064 -0.00226 -0.00162 0.00237 D154 -3.14114 0.00000 0.00040 -0.00168 -0.00129 3.14076 D155 -3.13675 -0.00004 0.00061 -0.00163 -0.00102 -3.13778 D156 -0.01413 0.00004 -0.00005 -0.00092 -0.00097 -0.01510 D157 -0.03845 0.00001 -0.00074 0.00152 0.00078 -0.03767 D158 3.08417 0.00009 -0.00140 0.00224 0.00084 3.08501 D159 0.02703 0.00002 -0.00024 0.00154 0.00130 0.02833 D160 -3.12483 0.00002 -0.00007 0.00093 0.00086 -3.12396 D161 -3.11107 -0.00001 0.00000 0.00097 0.00097 -3.11010 D162 0.02026 -0.00001 0.00018 0.00036 0.00054 0.02080 D163 -0.02366 -0.00000 -0.00009 -0.00003 -0.00012 -0.02377 D164 3.12751 -0.00001 0.00024 -0.00077 -0.00053 3.12698 D165 3.12827 0.00000 -0.00026 0.00059 0.00032 3.12859 D166 -0.00375 -0.00001 0.00006 -0.00015 -0.00009 -0.00384 D167 -0.01071 -0.00002 0.00000 -0.00072 -0.00071 -0.01142 D168 -3.13120 -0.00003 0.00033 -0.00101 -0.00068 -3.13187 D169 3.12132 -0.00001 -0.00032 0.00002 -0.00030 3.12102 D170 0.00083 -0.00002 0.00001 -0.00027 -0.00026 0.00057 D171 0.04218 0.00001 0.00043 -0.00005 0.00037 0.04256 D172 -3.08068 -0.00006 0.00108 -0.00076 0.00032 -3.08036 D173 -3.12039 0.00003 0.00010 0.00024 0.00034 -3.12005 D174 0.03994 -0.00005 0.00075 -0.00047 0.00028 0.04022 Item Value Threshold Converged? Maximum Force 0.000659 0.000450 NO RMS Force 0.000074 0.000300 YES Maximum Displacement 0.054246 0.001800 NO RMS Displacement 0.010667 0.001200 NO Predicted change in Energy=-2.417424D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 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 15 0 -0.508027 -0.426746 -0.158782 2 8 0 0.615771 -1.057006 -1.187598 3 6 0 1.730500 -0.105519 -1.148189 4 6 0 1.233043 0.829626 -0.075090 5 6 0 1.135446 2.250769 -0.452467 6 8 0 1.168378 2.695541 -1.580834 7 8 0 0.958040 3.051084 0.636654 8 6 0 0.802378 4.461251 0.363471 9 6 0 0.653779 5.175238 1.690117 10 1 0 -0.226925 4.823451 2.231358 11 1 0 1.531468 5.019600 2.320432 12 1 0 0.541425 6.248616 1.519822 13 1 0 1.676826 4.809200 -0.189062 14 1 0 -0.071286 4.600495 -0.275744 15 1 0 1.720605 0.705080 0.886821 16 1 0 1.764223 0.398831 -2.113878 17 6 0 3.038928 -0.809506 -0.892168 18 6 0 3.146958 -1.859073 0.022090 19 6 0 4.377661 -2.455614 0.271159 20 6 0 5.520134 -2.009646 -0.387633 21 6 0 5.421175 -0.966727 -1.302250 22 6 0 4.187434 -0.375575 -1.555270 23 1 0 4.114104 0.432721 -2.274864 24 1 0 6.303122 -0.617052 -1.826185 25 1 0 6.478728 -2.475980 -0.193102 26 1 0 4.445090 -3.272481 0.980416 27 1 0 2.263331 -2.220083 0.534266 28 6 0 -1.610034 0.889195 -0.812124 29 6 0 -1.691065 1.014021 -2.200896 30 6 0 -2.497166 1.990059 -2.773217 31 6 0 -3.237571 2.847933 -1.966652 32 6 0 -3.163797 2.725554 -0.583505 33 6 0 -2.351023 1.754179 -0.005877 34 1 0 -2.311706 1.671805 1.072213 35 1 0 -3.742920 3.384655 0.052900 36 1 0 -3.868916 3.606698 -2.413537 37 1 0 -2.544469 2.080014 -3.851831 38 1 0 -1.124265 0.346659 -2.839029 39 6 0 -1.670006 -1.880204 -0.546548 40 6 0 -1.246150 -3.074425 -1.138854 41 6 0 -2.140929 -4.117461 -1.371904 42 6 0 -3.478397 -3.988824 -1.018750 43 6 0 -3.916589 -2.806358 -0.429732 44 6 0 -3.020926 -1.769318 -0.198665 45 1 0 -3.390834 -0.858761 0.257779 46 1 0 -4.957911 -2.688988 -0.152453 47 1 0 -4.174541 -4.798773 -1.203221 48 1 0 -1.786239 -5.031164 -1.835277 49 1 0 -0.211713 -3.191930 -1.427403 50 6 0 -0.573209 -0.597622 1.691059 51 6 0 -0.763809 -1.849340 2.282885 52 6 0 -0.766846 -1.987077 3.668368 53 6 0 -0.613300 -0.872343 4.482384 54 6 0 -0.427748 0.380188 3.903161 55 6 0 -0.382647 0.513517 2.521347 56 1 0 -0.180494 1.486529 2.094149 57 1 0 -0.297879 1.255379 4.528900 58 1 0 -0.629168 -0.977307 5.560844 59 1 0 -0.899888 -2.969053 4.106775 60 1 0 -0.914214 -2.725314 1.667359 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1326542 0.1222214 0.0963866 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1127 symmetry adapted cartesian basis functions of A symmetry. There are 1061 symmetry adapted basis functions of A symmetry. 1061 basis functions, 1616 primitive gaussians, 1127 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3622.7354840117 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 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= 1061 RedAO= T EigKep= 1.02D-06 NBF= 1061 NBsUse= 1052 1.00D-06 EigRej= 9.32D-07 NBFU= 1052 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93727/Gau-102735.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999979 -0.000286 -0.000012 0.006422 Ang= -0.74 deg. ExpMin= 3.48D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 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. SCF Done: E(RB3LYP) = -1688.76605528 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0037 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 15 -0.000875006 -0.000132726 -0.000875812 2 8 -0.000182857 0.000332260 0.000511515 3 6 0.000263510 0.000010583 0.000153203 4 6 0.000660985 -0.000122957 0.000134916 5 6 -0.000729242 0.000371468 -0.000304362 6 8 0.000215260 -0.000325989 0.000198738 7 8 0.000243697 -0.000064570 -0.000115555 8 6 -0.000098493 0.000148134 0.000144383 9 6 0.000085767 -0.000062344 -0.000064509 10 1 -0.000006043 0.000010950 0.000018339 11 1 -0.000029948 0.000000396 0.000007404 12 1 -0.000032173 0.000038678 0.000010416 13 1 -0.000001135 -0.000027884 -0.000047404 14 1 0.000009459 0.000000662 -0.000005789 15 1 -0.000074522 0.000027822 -0.000071385 16 1 -0.000031142 0.000030536 -0.000079762 17 6 -0.000104464 0.000074456 -0.000011242 18 6 -0.000000555 0.000005948 0.000046930 19 6 0.000092498 -0.000074062 0.000067791 20 6 -0.000056084 -0.000017596 -0.000080246 21 6 -0.000070683 -0.000015105 -0.000074540 22 6 0.000051317 0.000078536 0.000032166 23 1 -0.000027638 0.000036798 -0.000020561 24 1 -0.000027657 0.000013540 -0.000028366 25 1 -0.000010633 -0.000031420 -0.000026474 26 1 0.000015101 -0.000032640 0.000004030 27 1 0.000056120 -0.000044228 0.000039861 28 6 0.000126087 -0.000162961 -0.000004791 29 6 0.000133813 -0.000042280 0.000006442 30 6 0.000012065 0.000086132 -0.000085958 31 6 -0.000056396 0.000081868 0.000046532 32 6 -0.000075277 0.000022631 0.000093378 33 6 0.000164857 -0.000127477 -0.000025589 34 1 -0.000020709 -0.000021523 0.000042678 35 1 -0.000017480 0.000003518 0.000037526 36 1 0.000025281 0.000040449 0.000025480 37 1 -0.000003853 0.000038094 -0.000025350 38 1 0.000009481 0.000013307 -0.000052030 39 6 0.000022340 -0.000206307 0.000120134 40 6 -0.000099513 -0.000017732 -0.000069002 41 6 0.000026720 -0.000013411 -0.000088131 42 6 0.000131014 -0.000019793 0.000018850 43 6 0.000054882 0.000079635 0.000105767 44 6 -0.000139055 0.000048791 -0.000126950 45 1 -0.000085676 0.000067309 0.000136667 46 1 0.000002687 0.000016918 0.000046670 47 1 0.000040166 -0.000005062 0.000007188 48 1 0.000004112 -0.000015005 -0.000045034 49 1 0.000058521 -0.000022105 -0.000039261 50 6 0.000260753 0.000022048 -0.000019406 51 6 -0.000006315 0.000116005 0.000029886 52 6 0.000061430 -0.000107694 0.000020904 53 6 0.000015876 -0.000116299 0.000041265 54 6 -0.000091871 0.000039750 0.000069565 55 6 0.000015067 0.000111015 0.000039264 56 1 0.000025439 -0.000040133 0.000128888 57 1 -0.000035195 0.000000168 0.000018741 58 1 -0.000001863 -0.000040512 0.000024366 59 1 0.000035531 -0.000028450 -0.000005769 60 1 0.000071642 -0.000030140 -0.000036608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000875812 RMS 0.000153903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000458940 RMS 0.000084905 Search for a local minimum. Step number 6 out of a maximum of 359 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.42D-05 DEPred=-2.42D-05 R= 5.88D-01 TightC=F SS= 1.41D+00 RLast= 5.98D-02 DXNew= 5.8138D-01 1.7926D-01 Trust test= 5.88D-01 RLast= 5.98D-02 DXMaxT set to 3.46D-01 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00193 0.00476 0.00528 0.00558 0.00568 Eigenvalues --- 0.00756 0.00918 0.01043 0.01125 0.01166 Eigenvalues --- 0.01341 0.01396 0.01491 0.02032 0.02047 Eigenvalues --- 0.02070 0.02079 0.02086 0.02089 0.02096 Eigenvalues --- 0.02097 0.02114 0.02116 0.02117 0.02120 Eigenvalues --- 0.02121 0.02129 0.02135 0.02137 0.02138 Eigenvalues --- 0.02139 0.02142 0.02144 0.02147 0.02148 Eigenvalues --- 0.02148 0.02149 0.02149 0.02150 0.02150 Eigenvalues --- 0.02152 0.02153 0.02156 0.02157 0.02157 Eigenvalues --- 0.02289 0.02575 0.03507 0.04193 0.04504 Eigenvalues --- 0.05094 0.05251 0.05369 0.05612 0.05662 Eigenvalues --- 0.05784 0.06176 0.06852 0.08299 0.08612 Eigenvalues --- 0.08948 0.11294 0.12140 0.13626 0.13932 Eigenvalues --- 0.14625 0.15243 0.15993 0.15996 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 0.16000 Eigenvalues --- 0.16000 0.16001 0.16032 0.16051 0.16158 Eigenvalues --- 0.17726 0.19651 0.21704 0.21936 0.21995 Eigenvalues --- 0.21997 0.22000 0.22000 0.22000 0.22001 Eigenvalues --- 0.22003 0.22031 0.22985 0.23465 0.23487 Eigenvalues --- 0.23506 0.23693 0.24771 0.24986 0.24992 Eigenvalues --- 0.25002 0.25105 0.25432 0.26881 0.28388 Eigenvalues --- 0.30446 0.30607 0.31392 0.33597 0.34166 Eigenvalues --- 0.34198 0.34238 0.34249 0.34281 0.34447 Eigenvalues --- 0.34874 0.34948 0.35085 0.35130 0.35145 Eigenvalues --- 0.35153 0.35159 0.35164 0.35173 0.35184 Eigenvalues --- 0.35187 0.35193 0.35202 0.35216 0.35232 Eigenvalues --- 0.35242 0.35252 0.35413 0.35449 0.35610 Eigenvalues --- 0.35735 0.36441 0.39258 0.41587 0.41594 Eigenvalues --- 0.41656 0.41739 0.41788 0.41854 0.41870 Eigenvalues --- 0.41926 0.45144 0.45203 0.45538 0.45698 Eigenvalues --- 0.45717 0.45807 0.45903 0.46142 0.46227 Eigenvalues --- 0.46296 0.46306 0.46378 0.46462 0.46486 Eigenvalues --- 0.46529 0.51402 0.52614 0.95994 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-2.63070594D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.63988 0.59764 0.44869 -0.21386 -0.47234 Iteration 1 RMS(Cart)= 0.00487627 RMS(Int)= 0.00003886 Iteration 2 RMS(Cart)= 0.00001786 RMS(Int)= 0.00003736 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003736 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.11582 0.00046 -0.00401 0.00356 -0.00046 3.11536 R2 4.06041 0.00008 -0.00030 0.00161 0.00131 4.06172 R3 3.47061 0.00007 -0.00001 -0.00010 -0.00012 3.47049 R4 3.59202 -0.00001 0.00210 -0.00229 -0.00019 3.59183 R5 3.51274 -0.00022 0.00005 -0.00043 -0.00038 3.51236 R6 2.77056 0.00029 0.00013 0.00037 0.00049 2.77105 R7 2.84935 0.00013 -0.00003 -0.00001 -0.00004 2.84932 R8 2.05977 -0.00007 0.00021 -0.00030 -0.00009 2.05968 R9 2.84912 -0.00006 0.00079 -0.00092 -0.00013 2.84899 R10 2.78476 -0.00025 0.00053 -0.00096 -0.00044 2.78432 R11 2.05146 0.00001 0.00048 -0.00052 -0.00004 2.05142 R12 2.29282 0.00040 0.00014 -0.00001 0.00013 2.29295 R13 2.57597 0.00015 0.00012 -0.00002 0.00010 2.57607 R14 2.73027 -0.00014 0.00023 -0.00031 -0.00007 2.73019 R15 2.86083 0.00003 0.00003 -0.00004 -0.00001 2.86082 R16 2.06233 -0.00003 0.00022 -0.00027 -0.00005 2.06228 R17 2.06255 -0.00000 0.00015 -0.00018 -0.00003 2.06252 R18 2.06347 -0.00001 0.00014 -0.00016 -0.00002 2.06344 R19 2.06306 -0.00001 0.00018 -0.00021 -0.00003 2.06302 R20 2.06471 -0.00005 0.00031 -0.00037 -0.00006 2.06465 R21 2.63827 -0.00012 0.00081 -0.00096 -0.00015 2.63812 R22 2.63687 -0.00008 0.00085 -0.00094 -0.00010 2.63678 R23 2.62701 -0.00008 0.00079 -0.00088 -0.00009 2.62692 R24 2.04706 -0.00008 0.00040 -0.00049 -0.00010 2.04697 R25 2.63082 -0.00017 0.00088 -0.00105 -0.00017 2.63065 R26 2.04830 -0.00004 0.00037 -0.00043 -0.00006 2.04823 R27 2.62801 -0.00010 0.00079 -0.00090 -0.00011 2.62790 R28 2.04773 -0.00004 0.00038 -0.00045 -0.00007 2.04766 R29 2.62910 -0.00014 0.00082 -0.00097 -0.00015 2.62895 R30 2.04808 -0.00004 0.00038 -0.00045 -0.00006 2.04801 R31 2.04975 -0.00005 0.00036 -0.00043 -0.00007 2.04968 R32 2.63942 -0.00012 0.00084 -0.00097 -0.00013 2.63929 R33 2.63703 -0.00006 0.00078 -0.00088 -0.00011 2.63692 R34 2.62529 -0.00014 0.00091 -0.00106 -0.00015 2.62514 R35 2.04741 -0.00005 0.00043 -0.00050 -0.00007 2.04734 R36 2.62848 -0.00015 0.00095 -0.00110 -0.00015 2.62833 R37 2.04731 -0.00004 0.00040 -0.00047 -0.00007 2.04725 R38 2.62768 -0.00013 0.00085 -0.00099 -0.00014 2.62754 R39 2.04757 -0.00004 0.00037 -0.00044 -0.00007 2.04750 R40 2.63061 -0.00016 0.00090 -0.00107 -0.00017 2.63044 R41 2.04825 -0.00004 0.00037 -0.00044 -0.00006 2.04818 R42 2.04458 -0.00004 0.00038 -0.00042 -0.00004 2.04455 R43 2.64335 -0.00013 0.00075 -0.00093 -0.00018 2.64317 R44 2.64447 -0.00002 0.00096 -0.00103 -0.00007 2.64440 R45 2.63403 -0.00013 0.00086 -0.00098 -0.00012 2.63391 R46 2.04154 -0.00001 0.00049 -0.00051 -0.00002 2.04152 R47 2.62535 -0.00019 0.00085 -0.00104 -0.00019 2.62515 R48 2.04874 -0.00004 0.00040 -0.00046 -0.00007 2.04867 R49 2.63017 -0.00016 0.00087 -0.00101 -0.00014 2.63003 R50 2.04812 -0.00004 0.00037 -0.00044 -0.00006 2.04806 R51 2.62601 -0.00013 0.00090 -0.00105 -0.00015 2.62586 R52 2.04842 -0.00005 0.00041 -0.00048 -0.00007 2.04835 R53 2.04779 -0.00017 0.00032 -0.00050 -0.00018 2.04762 R54 2.64115 -0.00012 0.00082 -0.00094 -0.00012 2.64103 R55 2.64583 -0.00017 0.00070 -0.00088 -0.00018 2.64565 R56 2.63110 -0.00016 0.00092 -0.00107 -0.00015 2.63094 R57 2.04302 -0.00008 0.00037 -0.00048 -0.00011 2.04292 R58 2.62449 -0.00008 0.00094 -0.00105 -0.00011 2.62438 R59 2.04770 -0.00004 0.00038 -0.00045 -0.00007 2.04763 R60 2.63124 -0.00015 0.00092 -0.00108 -0.00016 2.63108 R61 2.04784 -0.00005 0.00038 -0.00045 -0.00007 2.04778 R62 2.62476 -0.00014 0.00085 -0.00100 -0.00015 2.62461 R63 2.04787 -0.00004 0.00038 -0.00044 -0.00006 2.04781 R64 2.04415 0.00005 0.00051 -0.00049 0.00002 2.04418 A1 1.26142 0.00008 0.00046 -0.00051 -0.00006 1.26136 A2 2.04979 0.00004 -0.00095 0.00093 -0.00003 2.04977 A3 1.56787 -0.00011 0.00082 -0.00053 0.00030 1.56817 A4 2.22648 -0.00021 -0.00043 -0.00043 -0.00087 2.22562 A5 1.65199 -0.00012 -0.00244 0.00140 -0.00104 1.65095 A6 2.82529 -0.00003 0.00122 -0.00089 0.00033 2.82562 A7 1.61421 -0.00028 -0.00188 0.00071 -0.00116 1.61305 A8 1.67952 0.00013 0.00195 -0.00145 0.00049 1.68001 A9 1.98105 0.00009 0.00054 -0.00014 0.00038 1.98143 A10 1.68231 0.00028 0.00083 0.00043 0.00127 1.68358 A11 1.82696 -0.00021 0.00065 -0.00052 0.00013 1.82709 A12 1.74242 0.00008 -0.00044 0.00057 0.00014 1.74256 A13 1.87549 -0.00002 -0.00089 0.00082 -0.00007 1.87542 A14 1.94054 -0.00007 0.00048 -0.00077 -0.00029 1.94025 A15 1.93239 -0.00004 0.00046 -0.00055 -0.00009 1.93230 A16 2.04323 -0.00001 0.00024 -0.00013 0.00010 2.04333 A17 1.91734 0.00005 0.00001 0.00017 0.00018 1.91752 A18 1.44745 0.00004 -0.00072 0.00040 -0.00032 1.44713 A19 2.09469 -0.00013 0.00045 -0.00061 -0.00016 2.09453 A20 1.90853 -0.00001 -0.00137 0.00085 -0.00052 1.90801 A21 2.02384 0.00010 0.00104 -0.00035 0.00069 2.02453 A22 1.99466 -0.00004 0.00013 -0.00011 -0.00001 1.99465 A23 1.94690 0.00003 0.00020 -0.00005 0.00016 1.94705 A24 2.20171 0.00015 0.00045 0.00018 0.00023 2.20194 A25 1.95003 -0.00007 -0.00025 0.00056 -0.00009 1.94995 A26 2.13099 -0.00008 0.00103 -0.00073 -0.00010 2.13089 A27 2.02193 0.00009 -0.00036 0.00047 0.00011 2.02204 A28 1.88095 -0.00004 0.00002 -0.00005 -0.00003 1.88092 A29 1.89715 0.00005 -0.00071 0.00087 0.00015 1.89730 A30 1.89811 0.00001 0.00011 -0.00011 -0.00001 1.89810 A31 1.95191 -0.00001 0.00014 -0.00015 -0.00001 1.95190 A32 1.95463 -0.00000 0.00031 -0.00038 -0.00006 1.95457 A33 1.87989 -0.00001 0.00010 -0.00014 -0.00004 1.87985 A34 1.94077 -0.00002 0.00027 -0.00031 -0.00004 1.94073 A35 1.93885 -0.00003 0.00041 -0.00047 -0.00006 1.93879 A36 1.91435 0.00003 -0.00043 0.00051 0.00008 1.91443 A37 1.89264 0.00000 0.00010 -0.00014 -0.00004 1.89260 A38 1.88685 0.00000 -0.00017 0.00020 0.00002 1.88687 A39 1.88885 0.00001 -0.00020 0.00024 0.00004 1.88889 A40 2.12867 0.00004 0.00024 -0.00015 0.00009 2.12876 A41 2.08105 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3.13744 0.00001 0.00029 -0.00014 0.00015 3.13759 D149 -3.13762 -0.00000 0.00007 -0.00013 -0.00006 -3.13768 D150 -0.00054 0.00002 0.00029 -0.00004 0.00025 -0.00029 D151 3.10259 -0.00002 -0.00093 0.00047 -0.00046 3.10213 D152 -0.04220 -0.00004 -0.00158 0.00088 -0.00070 -0.04291 D153 0.00237 0.00005 0.00098 -0.00021 0.00076 0.00313 D154 3.14076 0.00003 0.00033 0.00020 0.00053 3.14128 D155 -3.13778 0.00002 0.00109 -0.00063 0.00045 -3.13732 D156 -0.01510 -0.00001 -0.00046 0.00070 0.00025 -0.01485 D157 -0.03767 -0.00004 -0.00079 0.00003 -0.00077 -0.03843 D158 3.08501 -0.00007 -0.00234 0.00137 -0.00097 3.08404 D159 0.02833 -0.00002 -0.00054 0.00030 -0.00024 0.02809 D160 -3.12396 -0.00002 -0.00039 0.00018 -0.00021 -3.12417 D161 -3.11010 -0.00000 0.00010 -0.00010 -0.00001 -3.11010 D162 0.02080 0.00000 0.00025 -0.00022 0.00003 0.02083 D163 -0.02377 -0.00001 -0.00010 -0.00019 -0.00029 -0.02407 D164 3.12698 0.00000 0.00033 -0.00033 -0.00000 3.12697 D165 3.12859 -0.00002 -0.00026 -0.00007 -0.00033 3.12827 D166 -0.00384 0.00000 0.00018 -0.00021 -0.00004 -0.00388 D167 -0.01142 0.00002 0.00029 -0.00001 0.00029 -0.01114 D168 -3.13187 0.00002 0.00070 -0.00038 0.00032 -3.13156 D169 3.12102 0.00000 -0.00014 0.00014 -0.00000 3.12102 D170 0.00057 0.00000 0.00027 -0.00024 0.00003 0.00059 D171 0.04256 0.00000 0.00017 0.00008 0.00025 0.04281 D172 -3.08036 0.00003 0.00169 -0.00123 0.00045 -3.07991 D173 -3.12005 0.00000 -0.00024 0.00045 0.00022 -3.11983 D174 0.04022 0.00003 0.00128 -0.00086 0.00042 0.04064 Item Value Threshold Converged? Maximum Force 0.000459 0.000450 NO RMS Force 0.000085 0.000300 YES Maximum Displacement 0.034720 0.001800 NO RMS Displacement 0.004876 0.001200 NO Predicted change in Energy=-8.423859D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 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 15 0 -0.511456 -0.425719 -0.158386 2 8 0 0.609842 -1.062315 -1.185640 3 6 0 1.728524 -0.114998 -1.148160 4 6 0 1.235645 0.823531 -0.075930 5 6 0 1.143845 2.244670 -0.453874 6 8 0 1.178915 2.689119 -1.582377 7 8 0 0.971278 3.046258 0.635152 8 6 0 0.822413 4.457081 0.361770 9 6 0 0.678268 5.172042 1.688375 10 1 0 -0.203678 4.824549 2.230341 11 1 0 1.555657 5.012216 2.318028 12 1 0 0.570955 6.245898 1.518036 13 1 0 1.698077 4.800711 -0.191491 14 1 0 -0.051042 4.600506 -0.276782 15 1 0 1.722379 0.697281 0.886154 16 1 0 1.763467 0.387995 -2.114459 17 6 0 3.034090 -0.824157 -0.892222 18 6 0 3.138007 -1.874396 0.021620 19 6 0 4.366379 -2.475624 0.270655 20 6 0 5.510556 -2.033761 -0.387752 21 6 0 5.415671 -0.990179 -1.301955 22 6 0 4.184292 -0.394279 -1.554917 23 1 0 4.114103 0.414563 -2.274157 24 1 0 6.298993 -0.643647 -1.825591 25 1 0 6.467325 -2.503763 -0.193255 26 1 0 4.430616 -3.292983 0.979592 27 1 0 2.252946 -2.232188 0.533472 28 6 0 -1.606064 0.895378 -0.813587 29 6 0 -1.685722 1.019143 -2.202464 30 6 0 -2.486354 1.998756 -2.776162 31 6 0 -3.222341 2.861523 -1.970912 32 6 0 -3.149507 2.740567 -0.587663 33 6 0 -2.342099 1.765686 -0.008630 34 1 0 -2.303358 1.684503 1.069552 35 1 0 -3.725104 3.403646 0.047749 36 1 0 -3.849314 3.623210 -2.418896 37 1 0 -2.532865 2.087632 -3.854863 38 1 0 -1.122441 0.347898 -2.839576 39 6 0 -1.680327 -1.873861 -0.544841 40 6 0 -1.263547 -3.066544 -1.144988 41 6 0 -2.162470 -4.106236 -1.376643 42 6 0 -3.497100 -3.975760 -1.013962 43 6 0 -3.928230 -2.794941 -0.416659 44 6 0 -3.028513 -1.761159 -0.187217 45 1 0 -3.392929 -0.851895 0.275951 46 1 0 -4.967297 -2.676309 -0.131711 47 1 0 -4.196519 -4.783096 -1.197297 48 1 0 -1.813280 -5.018766 -1.846382 49 1 0 -0.231338 -3.185284 -1.440884 50 6 0 -0.575796 -0.592933 1.691619 51 6 0 -0.772767 -1.842372 2.286021 52 6 0 -0.774628 -1.977349 3.671697 53 6 0 -0.613226 -0.862017 4.483267 54 6 0 -0.420655 0.388143 3.901421 55 6 0 -0.376744 0.518492 2.519364 56 1 0 -0.168695 1.489206 2.089745 57 1 0 -0.284346 1.263661 4.525272 58 1 0 -0.628172 -0.964787 5.561915 59 1 0 -0.912890 -2.957613 4.112228 60 1 0 -0.929293 -2.718536 1.672393 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1326345 0.1222308 0.0964134 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1127 symmetry adapted cartesian basis functions of A symmetry. There are 1061 symmetry adapted basis functions of A symmetry. 1061 basis functions, 1616 primitive gaussians, 1127 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3622.8826311282 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 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= 1061 RedAO= T EigKep= 1.02D-06 NBF= 1061 NBsUse= 1052 1.00D-06 EigRej= 9.31D-07 NBFU= 1052 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93727/Gau-102735.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999997 0.000421 -0.000207 0.002269 Ang= 0.27 deg. ExpMin= 3.48D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 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. SCF Done: E(RB3LYP) = -1688.76606378 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0037 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 15 -0.000748395 -0.000182093 -0.000881678 2 8 -0.000044137 0.000281291 0.000561586 3 6 0.000194171 -0.000002634 0.000055881 4 6 0.000572012 -0.000110273 0.000166850 5 6 -0.000511668 0.000386829 -0.000067637 6 8 0.000130957 -0.000302425 0.000123249 7 8 0.000230461 -0.000096560 -0.000156723 8 6 -0.000111502 0.000130648 0.000122420 9 6 0.000071278 -0.000047394 -0.000057326 10 1 -0.000009983 0.000010109 0.000007810 11 1 -0.000018069 0.000009774 0.000007274 12 1 -0.000020186 0.000026084 0.000007447 13 1 0.000002011 -0.000019606 -0.000025805 14 1 0.000005833 -0.000011467 -0.000006465 15 1 -0.000059033 0.000010599 -0.000028366 16 1 -0.000024582 0.000004402 -0.000050265 17 6 -0.000083498 0.000049004 -0.000033394 18 6 -0.000021947 0.000009900 0.000014985 19 6 0.000066706 -0.000037182 0.000054923 20 6 -0.000042146 0.000009294 -0.000049115 21 6 -0.000035238 -0.000027427 -0.000044033 22 6 0.000055711 0.000044190 0.000038528 23 1 -0.000014788 0.000014887 -0.000014618 24 1 -0.000011549 0.000007754 -0.000010470 25 1 -0.000004442 -0.000014372 -0.000009760 26 1 0.000004945 -0.000012241 0.000000276 27 1 0.000031466 -0.000036991 0.000023876 28 6 0.000073685 -0.000094539 0.000012691 29 6 0.000047294 -0.000032532 0.000012472 30 6 0.000008397 0.000044249 -0.000052320 31 6 -0.000033204 0.000039670 0.000031824 32 6 -0.000042466 0.000019411 0.000053757 33 6 0.000070447 -0.000057888 -0.000060340 34 1 -0.000009010 -0.000001508 0.000026598 35 1 -0.000008719 0.000000064 0.000014827 36 1 0.000015264 0.000017843 0.000012493 37 1 -0.000001258 0.000015675 -0.000010741 38 1 0.000004682 0.000008557 -0.000024792 39 6 0.000108899 -0.000016557 0.000088228 40 6 -0.000080439 -0.000005693 0.000038796 41 6 -0.000009585 -0.000033381 -0.000066708 42 6 0.000076140 0.000003342 0.000032740 43 6 0.000063229 0.000013031 0.000040556 44 6 -0.000096553 -0.000013028 -0.000096095 45 1 -0.000011938 0.000029998 0.000058993 46 1 -0.000003681 0.000009576 0.000021642 47 1 0.000015841 -0.000000847 -0.000000845 48 1 -0.000001056 -0.000005913 -0.000024317 49 1 0.000024313 0.000001872 -0.000068503 50 6 0.000184392 0.000018934 0.000056546 51 6 -0.000035152 0.000072627 0.000019490 52 6 0.000023118 -0.000060644 0.000015653 53 6 0.000014576 -0.000061026 0.000024543 54 6 -0.000058567 0.000023015 0.000042145 55 6 0.000032912 0.000043332 -0.000020858 56 1 -0.000013022 -0.000014063 0.000057010 57 1 -0.000013788 0.000002132 0.000008971 58 1 -0.000002852 -0.000017907 0.000009498 59 1 0.000019024 -0.000008436 -0.000004365 60 1 0.000034687 -0.000033465 0.000000962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000881678 RMS 0.000131217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000520159 RMS 0.000054548 Search for a local minimum. Step number 7 out of a maximum of 359 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -8.50D-06 DEPred=-8.42D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.72D-02 DXNew= 5.8138D-01 8.1503D-02 Trust test= 1.01D+00 RLast= 2.72D-02 DXMaxT set to 3.46D-01 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00249 0.00477 0.00528 0.00545 0.00582 Eigenvalues --- 0.00794 0.00899 0.01044 0.01124 0.01175 Eigenvalues --- 0.01375 0.01408 0.01493 0.02028 0.02048 Eigenvalues --- 0.02069 0.02084 0.02088 0.02089 0.02096 Eigenvalues --- 0.02101 0.02114 0.02115 0.02118 0.02120 Eigenvalues --- 0.02122 0.02129 0.02135 0.02137 0.02138 Eigenvalues --- 0.02139 0.02142 0.02144 0.02146 0.02147 Eigenvalues --- 0.02148 0.02148 0.02149 0.02150 0.02150 Eigenvalues --- 0.02151 0.02153 0.02156 0.02157 0.02159 Eigenvalues --- 0.02323 0.02738 0.03538 0.04289 0.04477 Eigenvalues --- 0.05135 0.05258 0.05430 0.05608 0.05661 Eigenvalues --- 0.05784 0.06135 0.06880 0.08230 0.08601 Eigenvalues --- 0.09020 0.11289 0.12103 0.13629 0.13990 Eigenvalues --- 0.14390 0.15278 0.15993 0.15996 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16009 0.16049 0.16066 Eigenvalues --- 0.18241 0.19669 0.21792 0.21930 0.21995 Eigenvalues --- 0.21999 0.22000 0.22000 0.22000 0.22001 Eigenvalues --- 0.22011 0.22045 0.22976 0.23461 0.23469 Eigenvalues --- 0.23489 0.23700 0.24854 0.24985 0.24988 Eigenvalues --- 0.24999 0.25089 0.26379 0.26555 0.29858 Eigenvalues --- 0.30577 0.31348 0.32756 0.33475 0.34152 Eigenvalues --- 0.34194 0.34236 0.34249 0.34279 0.34443 Eigenvalues --- 0.34853 0.35039 0.35087 0.35131 0.35145 Eigenvalues --- 0.35153 0.35159 0.35164 0.35174 0.35184 Eigenvalues --- 0.35187 0.35194 0.35202 0.35218 0.35234 Eigenvalues --- 0.35242 0.35293 0.35381 0.35469 0.35573 Eigenvalues --- 0.35696 0.37053 0.39229 0.41589 0.41610 Eigenvalues --- 0.41663 0.41738 0.41798 0.41852 0.41867 Eigenvalues --- 0.42007 0.45138 0.45186 0.45537 0.45698 Eigenvalues --- 0.45729 0.45811 0.45903 0.46151 0.46231 Eigenvalues --- 0.46297 0.46307 0.46367 0.46469 0.46502 Eigenvalues --- 0.46528 0.50157 0.51775 0.95272 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-9.80119819D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.34707 -0.26221 0.21425 -0.02821 -0.09183 RFO-DIIS coefs: -0.17907 Iteration 1 RMS(Cart)= 0.00499883 RMS(Int)= 0.00001666 Iteration 2 RMS(Cart)= 0.00001088 RMS(Int)= 0.00001559 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.11536 0.00052 -0.00484 0.00368 -0.00116 3.11421 R2 4.06172 0.00023 0.00358 0.00144 0.00502 4.06673 R3 3.47049 0.00004 -0.00041 0.00017 -0.00024 3.47025 R4 3.59183 -0.00008 0.00030 -0.00105 -0.00075 3.59108 R5 3.51236 -0.00014 -0.00043 -0.00050 -0.00094 3.51142 R6 2.77105 0.00018 0.00105 0.00017 0.00122 2.77227 R7 2.84932 0.00004 -0.00014 -0.00012 -0.00026 2.84906 R8 2.05968 -0.00003 0.00014 -0.00023 -0.00009 2.05959 R9 2.84899 -0.00003 0.00024 -0.00039 -0.00015 2.84884 R10 2.78432 -0.00020 -0.00035 -0.00071 -0.00105 2.78327 R11 2.05142 -0.00001 0.00025 -0.00028 -0.00004 2.05139 R12 2.29295 0.00034 0.00023 0.00019 0.00042 2.29337 R13 2.57607 0.00016 0.00019 0.00021 0.00040 2.57647 R14 2.73019 -0.00014 0.00025 -0.00049 -0.00023 2.72996 R15 2.86082 0.00004 0.00000 0.00008 0.00008 2.86089 R16 2.06228 -0.00001 0.00017 -0.00020 -0.00002 2.06226 R17 2.06252 0.00001 0.00012 -0.00010 0.00002 2.06255 R18 2.06344 0.00000 0.00013 -0.00011 0.00002 2.06346 R19 2.06302 0.00000 0.00013 -0.00013 0.00001 2.06303 R20 2.06465 -0.00003 0.00025 -0.00030 -0.00005 2.06460 R21 2.63812 -0.00006 0.00036 -0.00050 -0.00014 2.63798 R22 2.63678 -0.00001 0.00046 -0.00042 0.00004 2.63682 R23 2.62692 -0.00002 0.00045 -0.00043 0.00002 2.62694 R24 2.04697 -0.00005 0.00023 -0.00034 -0.00012 2.04685 R25 2.63065 -0.00009 0.00044 -0.00061 -0.00017 2.63047 R26 2.04823 -0.00001 0.00022 -0.00024 -0.00002 2.04821 R27 2.62790 -0.00003 0.00045 -0.00046 -0.00001 2.62788 R28 2.04766 -0.00002 0.00023 -0.00026 -0.00003 2.04763 R29 2.62895 -0.00008 0.00039 -0.00054 -0.00015 2.62880 R30 2.04801 -0.00002 0.00022 -0.00025 -0.00003 2.04798 R31 2.04968 -0.00002 0.00022 -0.00025 -0.00004 2.04965 R32 2.63929 -0.00005 0.00048 -0.00053 -0.00004 2.63925 R33 2.63692 -0.00000 0.00042 -0.00041 0.00002 2.63694 R34 2.62514 -0.00007 0.00047 -0.00057 -0.00010 2.62504 R35 2.04734 -0.00002 0.00024 -0.00029 -0.00004 2.04730 R36 2.62833 -0.00007 0.00048 -0.00060 -0.00012 2.62821 R37 2.04725 -0.00002 0.00023 -0.00026 -0.00003 2.04721 R38 2.62754 -0.00005 0.00045 -0.00052 -0.00008 2.62747 R39 2.04750 -0.00002 0.00022 -0.00026 -0.00004 2.04746 R40 2.63044 -0.00008 0.00045 -0.00061 -0.00016 2.63029 R41 2.04818 -0.00002 0.00022 -0.00025 -0.00003 2.04815 R42 2.04455 -0.00002 0.00023 -0.00022 0.00001 2.04455 R43 2.64317 -0.00003 0.00027 -0.00039 -0.00012 2.64304 R44 2.64440 0.00002 0.00044 -0.00038 0.00007 2.64447 R45 2.63391 -0.00004 0.00052 -0.00051 0.00001 2.63392 R46 2.04152 -0.00005 0.00032 -0.00040 -0.00008 2.04145 R47 2.62515 -0.00010 0.00043 -0.00063 -0.00020 2.62496 R48 2.04867 -0.00002 0.00023 -0.00027 -0.00004 2.04863 R49 2.63003 -0.00006 0.00054 -0.00057 -0.00003 2.63000 R50 2.04806 -0.00002 0.00022 -0.00025 -0.00003 2.04803 R51 2.62586 -0.00010 0.00041 -0.00063 -0.00021 2.62565 R52 2.04835 -0.00002 0.00023 -0.00027 -0.00004 2.04831 R53 2.04762 -0.00006 0.00029 -0.00039 -0.00010 2.04752 R54 2.64103 -0.00005 0.00039 -0.00046 -0.00007 2.64096 R55 2.64565 -0.00007 0.00033 -0.00050 -0.00017 2.64548 R56 2.63094 -0.00009 0.00049 -0.00062 -0.00014 2.63081 R57 2.04292 -0.00003 0.00030 -0.00032 -0.00002 2.04290 R58 2.62438 -0.00004 0.00049 -0.00053 -0.00004 2.62435 R59 2.04763 -0.00002 0.00022 -0.00025 -0.00004 2.04760 R60 2.63108 -0.00007 0.00051 -0.00060 -0.00009 2.63100 R61 2.04778 -0.00002 0.00022 -0.00026 -0.00004 2.04774 R62 2.62461 -0.00007 0.00045 -0.00056 -0.00011 2.62450 R63 2.04781 -0.00002 0.00021 -0.00024 -0.00003 2.04777 R64 2.04418 0.00000 0.00029 -0.00026 0.00003 2.04421 A1 1.26136 -0.00003 0.00024 -0.00074 -0.00051 1.26085 A2 2.04977 0.00005 -0.00059 0.00093 0.00033 2.05010 A3 1.56817 0.00003 0.00171 -0.00002 0.00170 1.56987 A4 2.22562 -0.00016 -0.00155 -0.00108 -0.00264 2.22298 A5 1.65095 -0.00001 -0.00182 0.00012 -0.00169 1.64926 A6 2.82562 0.00001 0.00197 -0.00064 0.00133 2.82695 A7 1.61305 -0.00012 -0.00155 -0.00038 -0.00193 1.61113 A8 1.68001 0.00001 0.00063 -0.00019 0.00043 1.68044 A9 1.98143 0.00007 0.00151 -0.00010 0.00139 1.98282 A10 1.68358 0.00010 0.00016 0.00121 0.00137 1.68495 A11 1.82709 -0.00011 0.00101 -0.00028 0.00073 1.82782 A12 1.74256 0.00008 0.00025 0.00029 0.00054 1.74310 A13 1.87542 -0.00001 -0.00087 0.00045 -0.00042 1.87500 A14 1.94025 -0.00006 -0.00021 -0.00043 -0.00064 1.93961 A15 1.93230 -0.00003 0.00016 -0.00041 -0.00024 1.93206 A16 2.04333 -0.00002 0.00043 -0.00013 0.00029 2.04363 A17 1.91752 0.00004 0.00011 0.00027 0.00038 1.91790 A18 1.44713 0.00006 -0.00167 0.00063 -0.00104 1.44609 A19 2.09453 -0.00010 0.00148 -0.00144 0.00004 2.09457 A20 1.90801 -0.00001 -0.00170 0.00044 -0.00127 1.90674 A21 2.02453 0.00004 0.00055 0.00049 0.00105 2.02558 A22 1.99465 -0.00004 -0.00009 0.00004 -0.00006 1.99459 A23 1.94705 0.00005 0.00079 -0.00005 0.00074 1.94780 A24 2.20194 0.00010 0.00018 0.00041 0.00043 2.20237 A25 1.94995 0.00000 -0.00012 0.00026 -0.00002 1.94992 A26 2.13089 -0.00010 0.00046 -0.00067 -0.00038 2.13052 A27 2.02204 0.00006 -0.00035 0.00048 0.00013 2.02217 A28 1.88092 -0.00003 -0.00000 -0.00008 -0.00009 1.88083 A29 1.89730 0.00003 -0.00031 0.00051 0.00020 1.89750 A30 1.89810 0.00001 0.00005 0.00004 0.00009 1.89819 A31 1.95190 -0.00000 0.00007 -0.00008 -0.00001 1.95189 A32 1.95457 -0.00000 0.00016 -0.00025 -0.00008 1.95448 A33 1.87985 -0.00001 0.00001 -0.00010 -0.00009 1.87976 A34 1.94073 -0.00001 0.00014 -0.00022 -0.00008 1.94065 A35 1.93879 -0.00002 0.00023 -0.00031 -0.00008 1.93871 A36 1.91443 0.00002 -0.00017 0.00032 0.00016 1.91459 A37 1.89260 0.00000 0.00004 -0.00014 -0.00011 1.89249 A38 1.88687 0.00000 -0.00013 0.00017 0.00004 1.88691 A39 1.88889 0.00001 -0.00012 0.00019 0.00008 1.88896 A40 2.12876 0.00003 0.00027 -0.00002 0.00025 2.12901 A41 2.08094 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D148 3.13759 0.00000 -0.00000 -0.00008 -0.00008 3.13751 D149 -3.13768 -0.00000 -0.00002 -0.00010 -0.00012 -3.13780 D150 -0.00029 0.00000 0.00001 -0.00003 -0.00002 -0.00031 D151 3.10213 -0.00001 -0.00059 -0.00026 -0.00086 3.10127 D152 -0.04291 -0.00001 -0.00102 -0.00005 -0.00107 -0.04397 D153 0.00313 0.00002 0.00023 0.00053 0.00077 0.00390 D154 3.14128 0.00001 -0.00019 0.00075 0.00056 -3.14134 D155 -3.13732 0.00001 0.00045 0.00042 0.00087 -3.13645 D156 -0.01485 -0.00000 -0.00077 0.00094 0.00017 -0.01468 D157 -0.03843 -0.00001 -0.00039 -0.00039 -0.00078 -0.03921 D158 3.08404 -0.00003 -0.00161 0.00014 -0.00147 3.08257 D159 0.02809 -0.00001 0.00006 -0.00027 -0.00021 0.02787 D160 -3.12417 -0.00001 -0.00003 -0.00007 -0.00009 -3.12426 D161 -3.11010 -0.00000 0.00048 -0.00048 -0.00000 -3.11011 D162 0.02083 -0.00000 0.00039 -0.00028 0.00012 0.02094 D163 -0.02407 -0.00000 -0.00020 -0.00015 -0.00035 -0.02441 D164 3.12697 0.00000 -0.00001 -0.00001 -0.00001 3.12696 D165 3.12827 -0.00001 -0.00012 -0.00035 -0.00047 3.12780 D166 -0.00388 -0.00000 0.00008 -0.00021 -0.00013 -0.00401 D167 -0.01114 0.00001 0.00005 0.00029 0.00034 -0.01080 D168 -3.13156 0.00001 0.00033 0.00011 0.00044 -3.13112 D169 3.12102 0.00000 -0.00015 0.00015 -0.00000 3.12101 D170 0.00059 0.00000 0.00014 -0.00003 0.00011 0.00070 D171 0.04281 -0.00000 0.00025 -0.00002 0.00023 0.04303 D172 -3.07991 0.00001 0.00146 -0.00053 0.00092 -3.07898 D173 -3.11983 -0.00000 -0.00003 0.00015 0.00012 -3.11971 D174 0.04064 0.00001 0.00117 -0.00036 0.00082 0.04146 Item Value Threshold Converged? Maximum Force 0.000520 0.000450 NO RMS Force 0.000055 0.000300 YES Maximum Displacement 0.025951 0.001800 NO RMS Displacement 0.005000 0.001200 NO Predicted change in Energy=-4.535816D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 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 15 0 -0.517749 -0.423532 -0.157315 2 8 0 0.598491 -1.070798 -1.182424 3 6 0 1.724790 -0.131399 -1.148663 4 6 0 1.242006 0.812584 -0.076821 5 6 0 1.161781 2.233872 -0.454664 6 8 0 1.198572 2.678415 -1.583314 7 8 0 0.999281 3.037257 0.634854 8 6 0 0.863073 4.449312 0.361887 9 6 0 0.728516 5.165408 1.688934 10 1 0 -0.155347 4.825860 2.232831 11 1 0 1.605784 4.997237 2.316585 12 1 0 0.630722 6.240231 1.519135 13 1 0 1.740606 4.784941 -0.193296 14 1 0 -0.010430 4.601074 -0.274689 15 1 0 1.727632 0.681615 0.885169 16 1 0 1.760891 0.369887 -2.115755 17 6 0 3.025110 -0.850802 -0.895080 18 6 0 3.121664 -1.904936 0.014963 19 6 0 4.345902 -2.515345 0.262068 20 6 0 5.493122 -2.078988 -0.394519 21 6 0 5.405511 -1.031530 -1.304997 22 6 0 4.178362 -0.426327 -1.555999 23 1 0 4.113780 0.385591 -2.272261 24 1 0 6.291275 -0.689163 -1.827216 25 1 0 6.446618 -2.556186 -0.201569 26 1 0 4.404418 -3.335671 0.968049 27 1 0 2.234018 -2.258441 0.525184 28 6 0 -1.598913 0.907790 -0.813789 29 6 0 -1.676731 1.031275 -2.202772 30 6 0 -2.467922 2.017869 -2.777476 31 6 0 -3.196047 2.888093 -1.973212 32 6 0 -3.124686 2.767726 -0.589876 33 6 0 -2.326504 1.786033 -0.009759 34 1 0 -2.288653 1.705487 1.068505 35 1 0 -3.694111 3.436803 0.044783 36 1 0 -3.815505 3.655391 -2.422021 37 1 0 -2.513273 2.106264 -3.856248 38 1 0 -1.119778 0.354106 -2.839139 39 6 0 -1.700759 -1.860334 -0.541105 40 6 0 -1.298066 -3.054452 -1.147825 41 6 0 -2.207730 -4.084939 -1.378720 42 6 0 -3.539057 -3.943592 -1.008454 43 6 0 -3.956195 -2.761258 -0.404294 44 6 0 -3.045968 -1.736651 -0.175842 45 1 0 -3.399435 -0.825876 0.292688 46 1 0 -4.992591 -2.634394 -0.113305 47 1 0 -4.246808 -4.743784 -1.191043 48 1 0 -1.869487 -4.998877 -1.853653 49 1 0 -0.268474 -3.181379 -1.449237 50 6 0 -0.578871 -0.587408 1.692600 51 6 0 -0.782774 -1.834852 2.288767 52 6 0 -0.781347 -1.968249 3.674524 53 6 0 -0.609421 -0.853184 4.484266 54 6 0 -0.409224 0.394846 3.900536 55 6 0 -0.368599 0.523383 2.518267 56 1 0 -0.153739 1.491684 2.086518 57 1 0 -0.264296 1.269917 4.523040 58 1 0 -0.621806 -0.954655 5.563050 59 1 0 -0.925191 -2.946972 4.116647 60 1 0 -0.947459 -2.710369 1.676373 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1326451 0.1221844 0.0964148 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1127 symmetry adapted cartesian basis functions of A symmetry. There are 1061 symmetry adapted basis functions of A symmetry. 1061 basis functions, 1616 primitive gaussians, 1127 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3622.7873503213 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 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= 1061 RedAO= T EigKep= 1.02D-06 NBF= 1061 NBsUse= 1052 1.00D-06 EigRej= 9.30D-07 NBFU= 1052 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93727/Gau-102735.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999990 0.000147 -0.000687 0.004441 Ang= 0.52 deg. ExpMin= 3.48D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 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. SCF Done: E(RB3LYP) = -1688.76606980 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0037 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 15 -0.000427103 -0.000161420 -0.000911980 2 8 -0.000011659 0.000195232 0.000640313 3 6 0.000004314 -0.000017197 -0.000103873 4 6 0.000420683 -0.000057238 0.000214718 5 6 -0.000261982 0.000236702 0.000132586 6 8 0.000028172 -0.000142533 0.000022994 7 8 0.000177745 -0.000098251 -0.000150155 8 6 -0.000118983 0.000101988 0.000084839 9 6 0.000048126 -0.000025405 -0.000043935 10 1 -0.000005540 0.000003638 0.000006002 11 1 -0.000010681 0.000006263 0.000005144 12 1 -0.000010429 0.000014898 0.000007244 13 1 0.000005771 -0.000011466 -0.000009847 14 1 0.000011186 -0.000013051 -0.000006386 15 1 -0.000031946 -0.000024540 -0.000001797 16 1 -0.000008816 -0.000011384 -0.000004272 17 6 -0.000033019 0.000038844 -0.000036301 18 6 -0.000021512 0.000000807 0.000000517 19 6 0.000036528 -0.000013220 0.000038065 20 6 -0.000028221 0.000023073 -0.000025895 21 6 -0.000007961 -0.000035932 -0.000025114 22 6 0.000039714 0.000024020 0.000031822 23 1 -0.000005134 0.000002575 -0.000006156 24 1 -0.000004653 0.000003953 -0.000002233 25 1 -0.000001576 -0.000006224 -0.000001936 26 1 0.000001066 -0.000003411 -0.000002432 27 1 0.000013259 -0.000023848 0.000010687 28 6 0.000037187 -0.000059110 0.000018529 29 6 -0.000020750 -0.000002303 -0.000004229 30 6 0.000002757 0.000013367 -0.000025544 31 6 -0.000009538 0.000008577 0.000022627 32 6 0.000002742 0.000015144 0.000025166 33 6 -0.000019541 0.000010375 -0.000058477 34 1 -0.000001531 0.000003101 0.000016282 35 1 -0.000002675 -0.000002058 0.000005331 36 1 -0.000000165 0.000005913 0.000002662 37 1 0.000004622 0.000004533 -0.000003325 38 1 0.000006817 0.000002126 -0.000008555 39 6 0.000138568 0.000026859 0.000114239 40 6 -0.000042848 0.000007418 0.000050484 41 6 0.000008215 -0.000015388 -0.000030841 42 6 0.000028636 0.000006313 0.000017503 43 6 0.000037084 -0.000005926 0.000007683 44 6 -0.000020945 -0.000017013 -0.000065671 45 1 0.000011751 0.000006540 0.000012468 46 1 -0.000000447 0.000005442 0.000007493 47 1 0.000005471 -0.000002850 -0.000001065 48 1 0.000002273 -0.000003037 -0.000009395 49 1 0.000017569 0.000004226 -0.000035780 50 6 0.000103136 0.000023551 0.000106783 51 6 -0.000048316 0.000002016 -0.000014436 52 6 0.000002467 -0.000017821 0.000010689 53 6 0.000007367 -0.000012788 0.000017196 54 6 -0.000033845 -0.000002589 0.000020202 55 6 0.000025397 0.000004380 -0.000058938 56 1 -0.000041591 0.000016639 -0.000014713 57 1 -0.000003095 0.000003618 0.000005563 58 1 -0.000004163 -0.000005331 0.000001736 59 1 0.000009216 0.000000450 -0.000006577 60 1 0.000000820 -0.000031250 0.000012291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000911980 RMS 0.000108147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000559349 RMS 0.000046700 Search for a local minimum. Step number 8 out of a maximum of 359 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -6.01D-06 DEPred=-4.54D-06 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 2.88D-02 DXNew= 5.8138D-01 8.6313D-02 Trust test= 1.33D+00 RLast= 2.88D-02 DXMaxT set to 3.46D-01 ITU= 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00185 0.00500 0.00511 0.00530 0.00581 Eigenvalues --- 0.00798 0.00899 0.01045 0.01124 0.01191 Eigenvalues --- 0.01384 0.01411 0.01494 0.02025 0.02051 Eigenvalues --- 0.02072 0.02084 0.02087 0.02090 0.02095 Eigenvalues --- 0.02099 0.02114 0.02116 0.02118 0.02120 Eigenvalues --- 0.02122 0.02130 0.02135 0.02138 0.02138 Eigenvalues --- 0.02139 0.02142 0.02144 0.02146 0.02147 Eigenvalues --- 0.02148 0.02148 0.02149 0.02149 0.02150 Eigenvalues --- 0.02152 0.02154 0.02156 0.02157 0.02160 Eigenvalues --- 0.02312 0.02745 0.03521 0.04360 0.04559 Eigenvalues --- 0.05114 0.05289 0.05556 0.05610 0.05674 Eigenvalues --- 0.05784 0.06201 0.06989 0.08045 0.08600 Eigenvalues --- 0.09064 0.11286 0.12154 0.13629 0.14295 Eigenvalues --- 0.14793 0.15292 0.15931 0.15996 0.15997 Eigenvalues --- 0.15999 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16010 0.16054 0.16075 Eigenvalues --- 0.18251 0.19870 0.21815 0.21921 0.21995 Eigenvalues --- 0.21999 0.22000 0.22000 0.22000 0.22004 Eigenvalues --- 0.22010 0.22046 0.22950 0.23421 0.23470 Eigenvalues --- 0.23521 0.23740 0.24846 0.24955 0.24999 Eigenvalues --- 0.25036 0.25408 0.26268 0.26904 0.29892 Eigenvalues --- 0.30577 0.31357 0.32734 0.33680 0.34168 Eigenvalues --- 0.34197 0.34237 0.34249 0.34283 0.34458 Eigenvalues --- 0.34791 0.35073 0.35087 0.35131 0.35145 Eigenvalues --- 0.35153 0.35159 0.35164 0.35174 0.35184 Eigenvalues --- 0.35187 0.35194 0.35202 0.35219 0.35235 Eigenvalues --- 0.35243 0.35297 0.35365 0.35486 0.35628 Eigenvalues --- 0.35727 0.38822 0.39731 0.41592 0.41623 Eigenvalues --- 0.41688 0.41790 0.41851 0.41854 0.41924 Eigenvalues --- 0.42091 0.45136 0.45193 0.45536 0.45700 Eigenvalues --- 0.45733 0.45823 0.45906 0.46160 0.46229 Eigenvalues --- 0.46291 0.46318 0.46371 0.46465 0.46501 Eigenvalues --- 0.46549 0.50241 0.51678 0.95027 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-5.27249250D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35481 0.01855 -0.22608 -0.06423 -0.08938 RFO-DIIS coefs: -0.00180 0.00814 Iteration 1 RMS(Cart)= 0.00416032 RMS(Int)= 0.00000554 Iteration 2 RMS(Cart)= 0.00000924 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.11421 0.00056 -0.00221 0.00224 0.00003 3.11424 R2 4.06673 0.00027 0.00405 0.00099 0.00504 4.07177 R3 3.47025 0.00000 -0.00034 0.00017 -0.00016 3.47009 R4 3.59108 -0.00018 -0.00061 -0.00060 -0.00121 3.58987 R5 3.51142 -0.00006 -0.00063 -0.00016 -0.00080 3.51063 R6 2.77227 0.00001 0.00107 -0.00017 0.00090 2.77317 R7 2.84906 -0.00003 -0.00017 -0.00010 -0.00027 2.84879 R8 2.05959 0.00001 -0.00002 0.00002 -0.00000 2.05959 R9 2.84884 -0.00001 -0.00013 0.00004 -0.00010 2.84874 R10 2.78327 -0.00015 -0.00077 -0.00023 -0.00100 2.78227 R11 2.05139 -0.00003 -0.00000 -0.00006 -0.00006 2.05133 R12 2.29337 0.00014 0.00027 0.00014 0.00040 2.29377 R13 2.57647 0.00014 0.00024 0.00023 0.00047 2.57694 R14 2.72996 -0.00012 -0.00001 -0.00033 -0.00034 2.72961 R15 2.86089 0.00003 0.00002 0.00012 0.00014 2.86103 R16 2.06226 -0.00000 0.00002 -0.00000 0.00002 2.06228 R17 2.06255 0.00001 0.00003 0.00002 0.00006 2.06260 R18 2.06346 0.00000 0.00004 0.00000 0.00004 2.06351 R19 2.06303 0.00000 0.00003 0.00001 0.00003 2.06306 R20 2.06460 -0.00002 0.00003 -0.00006 -0.00003 2.06457 R21 2.63798 -0.00003 -0.00007 -0.00002 -0.00009 2.63789 R22 2.63682 0.00001 0.00005 0.00005 0.00010 2.63691 R23 2.62694 0.00000 0.00005 0.00002 0.00007 2.62701 R24 2.04685 -0.00002 -0.00003 -0.00005 -0.00008 2.04677 R25 2.63047 -0.00004 -0.00006 -0.00006 -0.00012 2.63035 R26 2.04821 -0.00000 0.00001 0.00000 0.00001 2.04822 R27 2.62788 0.00001 0.00004 0.00002 0.00006 2.62794 R28 2.04763 -0.00001 0.00001 -0.00001 0.00000 2.04763 R29 2.62880 -0.00004 -0.00006 -0.00005 -0.00011 2.62869 R30 2.04798 -0.00001 0.00001 -0.00000 0.00001 2.04799 R31 2.04965 -0.00000 0.00001 -0.00001 0.00000 2.04965 R32 2.63925 -0.00003 0.00003 -0.00003 -0.00001 2.63924 R33 2.63694 0.00000 0.00003 0.00004 0.00007 2.63701 R34 2.62504 -0.00002 -0.00002 -0.00002 -0.00004 2.62501 R35 2.04730 -0.00001 0.00000 -0.00002 -0.00001 2.04728 R36 2.62821 -0.00003 -0.00003 -0.00003 -0.00006 2.62815 R37 2.04721 -0.00001 0.00000 -0.00001 -0.00000 2.04721 R38 2.62747 -0.00001 -0.00001 0.00000 -0.00000 2.62746 R39 2.04746 -0.00001 0.00000 -0.00001 -0.00001 2.04745 R40 2.63029 -0.00003 -0.00005 -0.00004 -0.00009 2.63020 R41 2.04815 -0.00001 0.00001 -0.00000 0.00000 2.04816 R42 2.04455 -0.00001 0.00004 -0.00001 0.00002 2.04458 R43 2.64304 -0.00001 -0.00011 0.00004 -0.00007 2.64298 R44 2.64447 0.00001 0.00003 0.00008 0.00011 2.64458 R45 2.63392 -0.00003 0.00007 -0.00006 0.00001 2.63393 R46 2.04145 -0.00002 0.00003 -0.00006 -0.00003 2.04142 R47 2.62496 -0.00002 -0.00007 -0.00003 -0.00010 2.62486 R48 2.04863 -0.00001 0.00000 -0.00001 -0.00001 2.04862 R49 2.63000 -0.00001 0.00005 -0.00002 0.00003 2.63003 R50 2.04803 -0.00001 0.00001 -0.00000 0.00000 2.04803 R51 2.62565 -0.00005 -0.00009 -0.00006 -0.00015 2.62550 R52 2.04831 -0.00001 0.00000 -0.00001 -0.00001 2.04831 R53 2.04752 -0.00001 0.00001 -0.00005 -0.00004 2.04748 R54 2.64096 -0.00001 -0.00002 0.00002 -0.00000 2.64096 R55 2.64548 -0.00000 -0.00008 0.00003 -0.00005 2.64543 R56 2.63081 -0.00004 -0.00002 -0.00006 -0.00008 2.63073 R57 2.04290 0.00001 0.00004 0.00000 0.00004 2.04294 R58 2.62435 -0.00002 0.00002 -0.00002 -0.00000 2.62434 R59 2.04760 -0.00001 0.00001 -0.00001 -0.00000 2.04759 R60 2.63100 -0.00002 0.00000 -0.00002 -0.00002 2.63098 R61 2.04774 -0.00001 0.00001 -0.00001 -0.00000 2.04774 R62 2.62450 -0.00002 -0.00002 -0.00002 -0.00005 2.62446 R63 2.04777 -0.00001 0.00000 -0.00000 -0.00000 2.04777 R64 2.04421 -0.00004 0.00005 -0.00008 -0.00003 2.04418 A1 1.26085 -0.00009 -0.00017 -0.00043 -0.00060 1.26025 A2 2.05010 0.00006 0.00001 0.00082 0.00083 2.05092 A3 1.56987 0.00000 0.00140 -0.00050 0.00090 1.57077 A4 2.22298 -0.00008 -0.00183 -0.00073 -0.00256 2.22042 A5 1.64926 0.00005 -0.00125 0.00006 -0.00118 1.64808 A6 2.82695 -0.00009 0.00132 -0.00084 0.00047 2.82742 A7 1.61113 0.00006 -0.00133 0.00070 -0.00063 1.61050 A8 1.68044 0.00001 0.00015 0.00014 0.00029 1.68073 A9 1.98282 0.00002 0.00124 0.00001 0.00124 1.98406 A10 1.68495 -0.00003 0.00067 0.00003 0.00071 1.68566 A11 1.82782 -0.00007 0.00069 -0.00017 0.00051 1.82834 A12 1.74310 0.00010 0.00045 0.00038 0.00083 1.74393 A13 1.87500 -0.00002 -0.00043 0.00001 -0.00042 1.87458 A14 1.93961 -0.00005 -0.00051 0.00001 -0.00050 1.93912 A15 1.93206 -0.00001 -0.00012 -0.00018 -0.00030 1.93176 A16 2.04363 -0.00005 0.00030 -0.00017 0.00013 2.04375 A17 1.91790 0.00003 0.00023 -0.00001 0.00022 1.91812 A18 1.44609 0.00006 -0.00118 0.00027 -0.00091 1.44518 A19 2.09457 -0.00006 0.00068 -0.00084 -0.00016 2.09441 A20 1.90674 -0.00000 -0.00116 0.00028 -0.00088 1.90586 A21 2.02558 -0.00001 0.00058 -0.00008 0.00050 2.02609 A22 1.99459 -0.00003 -0.00011 0.00018 0.00006 1.99465 A23 1.94780 0.00005 0.00068 0.00019 0.00086 1.94866 A24 2.20237 0.00002 0.00020 0.00010 0.00030 2.20266 A25 1.94992 0.00006 -0.00003 0.00015 0.00012 1.95004 A26 2.13052 -0.00007 -0.00014 -0.00027 -0.00041 2.13010 A27 2.02217 0.00002 -0.00004 0.00012 0.00008 2.02225 A28 1.88083 -0.00001 -0.00004 -0.00004 -0.00008 1.88075 A29 1.89750 0.00001 0.00010 0.00010 0.00020 1.89770 A30 1.89819 0.00002 0.00003 0.00015 0.00018 1.89837 A31 1.95189 -0.00000 -0.00000 -0.00006 -0.00006 1.95183 A32 1.95448 -0.00001 -0.00003 -0.00008 -0.00011 1.95438 A33 1.87976 -0.00000 -0.00006 -0.00006 -0.00012 1.87963 A34 1.94065 -0.00001 -0.00002 -0.00008 -0.00010 1.94054 A35 1.93871 -0.00001 -0.00001 -0.00009 -0.00011 1.93861 A36 1.91459 0.00001 0.00008 0.00009 0.00017 1.91476 A37 1.89249 0.00000 -0.00005 -0.00006 -0.00010 1.89239 A38 1.88691 0.00000 -0.00001 0.00008 0.00006 1.88697 A39 1.88896 0.00000 0.00002 0.00007 0.00009 1.88905 A40 2.12901 0.00001 0.00020 0.00002 0.00021 2.12922 A41 2.08065 -0.00002 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-0.00009 D148 3.13751 -0.00000 -0.00007 -0.00003 -0.00010 3.13741 D149 -3.13780 0.00000 -0.00009 0.00003 -0.00006 -3.13786 D150 -0.00031 -0.00000 -0.00002 -0.00003 -0.00005 -0.00035 D151 3.10127 0.00001 -0.00048 0.00028 -0.00020 3.10107 D152 -0.04397 0.00001 -0.00066 0.00044 -0.00022 -0.04419 D153 0.00390 -0.00002 0.00029 -0.00065 -0.00036 0.00355 D154 -3.14134 -0.00001 0.00012 -0.00049 -0.00037 3.14147 D155 -3.13645 0.00000 0.00036 -0.00017 0.00019 -3.13627 D156 -0.01468 0.00001 -0.00017 -0.00005 -0.00022 -0.01490 D157 -0.03921 0.00002 -0.00044 0.00074 0.00030 -0.03891 D158 3.08257 0.00002 -0.00096 0.00086 -0.00010 3.08246 D159 0.02787 0.00001 0.00005 0.00015 0.00020 0.02807 D160 -3.12426 0.00000 0.00002 0.00016 0.00018 -3.12408 D161 -3.11011 0.00000 0.00023 -0.00001 0.00022 -3.10989 D162 0.02094 0.00000 0.00019 0.00000 0.00019 0.02114 D163 -0.02441 0.00000 -0.00026 0.00027 0.00001 -0.02440 D164 3.12696 -0.00000 -0.00009 -0.00002 -0.00011 3.12685 D165 3.12780 0.00001 -0.00023 0.00027 0.00004 3.12783 D166 -0.00401 -0.00000 -0.00006 -0.00003 -0.00009 -0.00410 D167 -0.01080 -0.00001 0.00012 -0.00019 -0.00007 -0.01087 D168 -3.13112 -0.00001 0.00021 -0.00024 -0.00003 -3.13115 D169 3.12101 0.00000 -0.00005 0.00011 0.00005 3.12107 D170 0.00070 0.00000 0.00004 0.00005 0.00009 0.00079 D171 0.04303 -0.00000 0.00023 -0.00033 -0.00010 0.04294 D172 -3.07898 -0.00001 0.00076 -0.00045 0.00031 -3.07868 D173 -3.11971 -0.00000 0.00014 -0.00027 -0.00013 -3.11984 D174 0.04146 -0.00001 0.00066 -0.00039 0.00027 0.04173 Item Value Threshold Converged? Maximum Force 0.000559 0.000450 NO RMS Force 0.000047 0.000300 YES Maximum Displacement 0.025351 0.001800 NO RMS Displacement 0.004161 0.001200 NO Predicted change in Energy=-2.498441D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 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 15 0 -0.521885 -0.421600 -0.156679 2 8 0 0.591763 -1.075008 -1.180737 3 6 0 1.722875 -0.140615 -1.148368 4 6 0 1.246775 0.806443 -0.076450 5 6 0 1.173956 2.227667 -0.453974 6 8 0 1.211325 2.672456 -1.582738 7 8 0 1.017875 3.032189 0.635953 8 6 0 0.889388 4.444833 0.363258 9 6 0 0.760971 5.161584 1.690646 10 1 0 -0.124015 4.826951 2.235808 11 1 0 1.638175 4.988049 2.316957 12 1 0 0.669165 6.236990 1.521289 13 1 0 1.767918 4.775635 -0.193264 14 1 0 0.015775 4.601843 -0.271946 15 1 0 1.731399 0.671925 0.885521 16 1 0 1.759874 0.360134 -2.115701 17 6 0 3.019719 -0.866772 -0.896537 18 6 0 3.110957 -1.925258 0.008918 19 6 0 4.332492 -2.541688 0.254655 20 6 0 5.482149 -2.107157 -0.398739 21 6 0 5.399781 -1.055333 -1.304709 22 6 0 4.175447 -0.444024 -1.554339 23 1 0 4.114895 0.371343 -2.267027 24 1 0 6.287513 -0.714299 -1.824462 25 1 0 6.433489 -2.589088 -0.206907 26 1 0 4.386881 -3.365368 0.957062 27 1 0 2.221224 -2.277301 0.516419 28 6 0 -1.594356 0.917083 -0.812203 29 6 0 -1.670847 1.042502 -2.201082 30 6 0 -2.456137 2.034255 -2.774949 31 6 0 -3.179556 2.907727 -1.970017 32 6 0 -3.109384 2.785512 -0.586785 33 6 0 -2.317058 1.798718 -0.007410 34 1 0 -2.279954 1.716742 1.070785 35 1 0 -3.675185 3.457192 0.048369 36 1 0 -3.794315 3.679144 -2.418219 37 1 0 -2.500550 2.124117 -3.853638 38 1 0 -1.117623 0.362777 -2.837963 39 6 0 -1.713472 -1.850308 -0.540986 40 6 0 -1.320040 -3.043484 -1.155503 41 6 0 -2.236527 -4.067619 -1.387702 42 6 0 -3.565311 -3.920693 -1.010735 43 6 0 -3.973169 -2.739286 -0.398441 44 6 0 -3.056327 -1.720956 -0.168866 45 1 0 -3.402415 -0.810639 0.305968 46 1 0 -5.007521 -2.608342 -0.102050 47 1 0 -4.278359 -4.715951 -1.194280 48 1 0 -1.905606 -4.980997 -1.868818 49 1 0 -0.292410 -3.174376 -1.461827 50 6 0 -0.580973 -0.586697 1.692770 51 6 0 -0.788931 -1.834359 2.287076 52 6 0 -0.785963 -1.969997 3.672571 53 6 0 -0.608656 -0.856841 4.483776 54 6 0 -0.404652 0.391392 3.901823 55 6 0 -0.365497 0.522092 2.519739 56 1 0 -0.147399 1.490096 2.088984 57 1 0 -0.255566 1.264859 4.525594 58 1 0 -0.619935 -0.959989 5.562412 59 1 0 -0.932840 -2.948841 4.113424 60 1 0 -0.957979 -2.708051 1.673227 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1326482 0.1221573 0.0963940 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1127 symmetry adapted cartesian basis functions of A symmetry. There are 1061 symmetry adapted basis functions of A symmetry. 1061 basis functions, 1616 primitive gaussians, 1127 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3622.5857551288 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 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= 1061 RedAO= T EigKep= 1.03D-06 NBF= 1061 NBsUse= 1052 1.00D-06 EigRej= 9.28D-07 NBFU= 1052 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93727/Gau-102735.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999996 -0.000521 -0.000345 0.002826 Ang= -0.33 deg. ExpMin= 3.48D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 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. SCF Done: E(RB3LYP) = -1688.76607310 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0037 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 15 -0.000170012 -0.000137015 -0.000648856 2 8 0.000145027 0.000115344 0.000465459 3 6 -0.000167823 -0.000039823 -0.000173349 4 6 0.000211795 0.000020010 0.000216268 5 6 -0.000060825 0.000022606 0.000146193 6 8 -0.000036922 0.000034665 -0.000047100 7 8 0.000066235 -0.000049103 -0.000085635 8 6 -0.000085907 0.000059874 0.000038808 9 6 0.000018049 -0.000002818 -0.000024273 10 1 0.000005337 -0.000003510 0.000010418 11 1 -0.000007401 -0.000006046 0.000000220 12 1 -0.000006958 0.000008236 0.000009214 13 1 0.000003685 -0.000003276 -0.000004347 14 1 0.000014111 -0.000001565 -0.000003116 15 1 -0.000004832 -0.000036313 -0.000013806 16 1 0.000004480 -0.000003596 0.000021235 17 6 0.000011056 0.000046530 -0.000021719 18 6 -0.000008448 -0.000013324 0.000001629 19 6 0.000014236 0.000000446 0.000020492 20 6 -0.000016246 0.000021697 -0.000010880 21 6 0.000004410 -0.000031354 -0.000012932 22 6 0.000019340 0.000015060 0.000015392 23 1 -0.000001937 0.000002621 0.000000862 24 1 -0.000005314 0.000003436 -0.000002933 25 1 -0.000001631 -0.000006192 -0.000002901 26 1 0.000002403 -0.000005073 -0.000002036 27 1 0.000003944 -0.000009142 0.000007390 28 6 -0.000005058 -0.000027915 -0.000005697 29 6 -0.000040732 0.000021817 -0.000019367 30 6 -0.000001595 -0.000001079 -0.000006770 31 6 0.000006556 -0.000002998 0.000012385 32 6 0.000015358 0.000009843 0.000004384 33 6 -0.000052837 0.000042969 -0.000024212 34 1 0.000003844 -0.000010511 0.000009499 35 1 -0.000000003 -0.000002732 0.000007399 36 1 -0.000008255 0.000005532 -0.000000007 37 1 0.000006088 0.000004559 -0.000003264 38 1 0.000010773 -0.000005861 -0.000004878 39 6 0.000080100 0.000035419 0.000104092 40 6 -0.000027489 -0.000002259 0.000044572 41 6 0.000008680 -0.000009532 -0.000018648 42 6 -0.000004141 0.000013406 0.000009481 43 6 0.000020814 -0.000020368 -0.000013127 44 6 0.000005081 -0.000033907 0.000000835 45 1 0.000017491 -0.000005951 -0.000013342 46 1 0.000003099 0.000003913 0.000004847 47 1 0.000006567 -0.000002562 -0.000001816 48 1 0.000006144 -0.000001218 -0.000006469 49 1 -0.000013474 0.000004488 -0.000032525 50 6 0.000050356 -0.000018053 0.000062997 51 6 -0.000019509 -0.000000125 -0.000002853 52 6 -0.000006491 -0.000002351 0.000010297 53 6 0.000002776 -0.000000146 0.000000897 54 6 -0.000005643 -0.000006079 0.000003864 55 6 -0.000000274 0.000006953 -0.000008379 56 1 -0.000016590 0.000009640 -0.000021242 57 1 -0.000003816 0.000002472 0.000006337 58 1 -0.000000505 -0.000004128 0.000004026 59 1 0.000006417 -0.000003044 -0.000006291 60 1 0.000006418 -0.000002565 0.000003273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000648856 RMS 0.000073921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000386345 RMS 0.000033961 Search for a local minimum. Step number 9 out of a maximum of 359 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -3.30D-06 DEPred=-2.50D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 5.8138D-01 7.6287D-02 Trust test= 1.32D+00 RLast= 2.54D-02 DXMaxT set to 3.46D-01 ITU= 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00239 0.00419 0.00498 0.00530 0.00583 Eigenvalues --- 0.00810 0.00879 0.01048 0.01124 0.01206 Eigenvalues --- 0.01395 0.01420 0.01494 0.02000 0.02054 Eigenvalues --- 0.02068 0.02085 0.02088 0.02090 0.02096 Eigenvalues --- 0.02099 0.02114 0.02116 0.02120 0.02122 Eigenvalues --- 0.02124 0.02131 0.02135 0.02138 0.02138 Eigenvalues --- 0.02139 0.02142 0.02144 0.02148 0.02148 Eigenvalues --- 0.02148 0.02149 0.02149 0.02150 0.02151 Eigenvalues --- 0.02154 0.02155 0.02156 0.02157 0.02164 Eigenvalues --- 0.02279 0.02684 0.03520 0.04083 0.04468 Eigenvalues --- 0.05120 0.05266 0.05554 0.05604 0.05668 Eigenvalues --- 0.05783 0.06200 0.07044 0.07757 0.08612 Eigenvalues --- 0.09166 0.11278 0.12138 0.13629 0.13828 Eigenvalues --- 0.14682 0.15556 0.15992 0.15996 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16014 0.16053 0.16070 0.16223 Eigenvalues --- 0.18272 0.19780 0.21796 0.21917 0.21995 Eigenvalues --- 0.21999 0.22000 0.22000 0.22001 0.22005 Eigenvalues --- 0.22026 0.22052 0.22853 0.23352 0.23470 Eigenvalues --- 0.23536 0.23731 0.24838 0.24884 0.24998 Eigenvalues --- 0.25095 0.25504 0.26139 0.27204 0.29878 Eigenvalues --- 0.30574 0.31365 0.31428 0.33752 0.34168 Eigenvalues --- 0.34199 0.34239 0.34249 0.34289 0.34444 Eigenvalues --- 0.34683 0.34998 0.35083 0.35130 0.35145 Eigenvalues --- 0.35153 0.35159 0.35164 0.35173 0.35184 Eigenvalues --- 0.35187 0.35193 0.35202 0.35217 0.35234 Eigenvalues --- 0.35243 0.35321 0.35420 0.35478 0.35598 Eigenvalues --- 0.35733 0.37220 0.39096 0.41593 0.41639 Eigenvalues --- 0.41677 0.41793 0.41823 0.41853 0.41905 Eigenvalues --- 0.42004 0.45146 0.45192 0.45531 0.45681 Eigenvalues --- 0.45726 0.45825 0.45910 0.46148 0.46227 Eigenvalues --- 0.46274 0.46305 0.46374 0.46460 0.46488 Eigenvalues --- 0.46536 0.49971 0.51607 0.96286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-3.04250999D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.91713 -0.33228 -1.44316 0.67096 0.04184 RFO-DIIS coefs: 0.05969 0.02979 0.05604 Iteration 1 RMS(Cart)= 0.00383163 RMS(Int)= 0.00000586 Iteration 2 RMS(Cart)= 0.00000504 RMS(Int)= 0.00000530 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.11424 0.00039 0.00283 -0.00096 0.00187 3.11611 R2 4.07177 0.00013 0.00373 -0.00009 0.00364 4.07541 R3 3.47009 -0.00002 0.00015 -0.00032 -0.00016 3.46993 R4 3.58987 -0.00010 -0.00126 0.00007 -0.00119 3.58869 R5 3.51063 -0.00005 -0.00071 -0.00004 -0.00075 3.50988 R6 2.77317 -0.00012 0.00040 -0.00055 -0.00015 2.77302 R7 2.84879 -0.00006 -0.00025 -0.00025 -0.00051 2.84828 R8 2.05959 0.00001 -0.00006 0.00012 0.00005 2.05964 R9 2.84874 0.00002 -0.00012 0.00019 0.00007 2.84881 R10 2.78227 -0.00011 -0.00086 -0.00009 -0.00095 2.78132 R11 2.05133 -0.00003 -0.00014 0.00002 -0.00012 2.05121 R12 2.29377 -0.00006 0.00039 -0.00025 0.00013 2.29391 R13 2.57694 0.00005 0.00048 -0.00008 0.00040 2.57733 R14 2.72961 -0.00008 -0.00057 0.00005 -0.00052 2.72909 R15 2.86103 0.00001 0.00019 -0.00008 0.00012 2.86115 R16 2.06228 -0.00000 -0.00006 0.00007 0.00002 2.06230 R17 2.06260 -0.00001 0.00002 -0.00001 0.00001 2.06261 R18 2.06351 -0.00001 -0.00000 -0.00002 -0.00002 2.06349 R19 2.06306 -0.00001 -0.00001 -0.00001 -0.00002 2.06305 R20 2.06457 -0.00001 -0.00015 0.00008 -0.00007 2.06450 R21 2.63789 -0.00002 -0.00019 0.00009 -0.00010 2.63779 R22 2.63691 0.00001 -0.00002 0.00011 0.00009 2.63700 R23 2.62701 0.00000 -0.00006 0.00013 0.00006 2.62707 R24 2.04677 -0.00001 -0.00018 0.00010 -0.00008 2.04669 R25 2.63035 -0.00002 -0.00027 0.00016 -0.00012 2.63024 R26 2.04822 -0.00001 -0.00006 0.00005 -0.00001 2.04821 R27 2.62794 0.00001 -0.00008 0.00015 0.00007 2.62801 R28 2.04763 -0.00001 -0.00008 0.00005 -0.00002 2.04761 R29 2.62869 -0.00003 -0.00024 0.00011 -0.00013 2.62857 R30 2.04799 -0.00001 -0.00007 0.00005 -0.00002 2.04797 R31 2.04965 -0.00000 -0.00008 0.00007 -0.00001 2.04964 R32 2.63924 -0.00003 -0.00016 0.00007 -0.00010 2.63914 R33 2.63701 -0.00001 -0.00003 0.00004 0.00001 2.63702 R34 2.62501 -0.00000 -0.00019 0.00017 -0.00002 2.62498 R35 2.04728 -0.00001 -0.00010 0.00006 -0.00004 2.04724 R36 2.62815 -0.00001 -0.00022 0.00017 -0.00005 2.62810 R37 2.04721 -0.00001 -0.00008 0.00005 -0.00002 2.04718 R38 2.62746 0.00000 -0.00015 0.00016 0.00001 2.62747 R39 2.04745 -0.00001 -0.00008 0.00006 -0.00002 2.04743 R40 2.63020 -0.00001 -0.00024 0.00017 -0.00007 2.63013 R41 2.04816 -0.00001 -0.00007 0.00005 -0.00002 2.04813 R42 2.04458 -0.00001 -0.00007 0.00003 -0.00004 2.04453 R43 2.64298 0.00001 -0.00008 0.00006 -0.00002 2.64296 R44 2.64458 -0.00000 0.00003 0.00006 0.00009 2.64467 R45 2.63393 -0.00001 -0.00015 0.00010 -0.00006 2.63387 R46 2.04142 -0.00003 -0.00022 0.00013 -0.00008 2.04134 R47 2.62486 -0.00000 -0.00026 0.00020 -0.00005 2.62480 R48 2.04862 -0.00001 -0.00009 0.00006 -0.00003 2.04859 R49 2.63003 0.00000 -0.00016 0.00018 0.00001 2.63004 R50 2.04803 -0.00001 -0.00007 0.00005 -0.00002 2.04801 R51 2.62550 -0.00003 -0.00032 0.00020 -0.00012 2.62537 R52 2.04831 -0.00001 -0.00008 0.00006 -0.00003 2.04828 R53 2.04748 0.00002 -0.00015 0.00014 -0.00001 2.04747 R54 2.64096 0.00001 -0.00012 0.00016 0.00004 2.64100 R55 2.64543 -0.00000 -0.00015 0.00012 -0.00004 2.64539 R56 2.63073 -0.00001 -0.00026 0.00019 -0.00007 2.63065 R57 2.04294 -0.00000 -0.00006 0.00003 -0.00002 2.04292 R58 2.62434 -0.00001 -0.00015 0.00015 -0.00001 2.62434 R59 2.04759 -0.00001 -0.00008 0.00005 -0.00002 2.04757 R60 2.63098 -0.00001 -0.00019 0.00016 -0.00003 2.63095 R61 2.04774 -0.00001 -0.00008 0.00006 -0.00002 2.04771 R62 2.62446 -0.00001 -0.00019 0.00015 -0.00005 2.62441 R63 2.04777 -0.00001 -0.00007 0.00005 -0.00002 2.04775 R64 2.04418 -0.00002 -0.00015 0.00012 -0.00003 2.04416 A1 1.26025 -0.00009 -0.00092 0.00012 -0.00079 1.25945 A2 2.05092 0.00007 0.00126 0.00039 0.00166 2.05258 A3 1.57077 0.00002 0.00040 -0.00039 0.00000 1.57078 A4 2.22042 -0.00006 -0.00222 -0.00020 -0.00242 2.21800 A5 1.64808 0.00010 -0.00041 0.00019 -0.00022 1.64785 A6 2.82742 -0.00007 -0.00035 -0.00024 -0.00060 2.82682 A7 1.61050 0.00002 -0.00010 -0.00013 -0.00023 1.61027 A8 1.68073 -0.00005 0.00010 -0.00015 -0.00005 1.68068 A9 1.98406 -0.00001 0.00064 -0.00015 0.00050 1.98456 A10 1.68566 0.00001 0.00065 0.00041 0.00106 1.68672 A11 1.82834 -0.00003 0.00011 0.00006 0.00017 1.82850 A12 1.74393 0.00008 0.00070 0.00025 0.00096 1.74488 A13 1.87458 -0.00001 -0.00006 -0.00007 -0.00013 1.87445 A14 1.93912 -0.00001 -0.00037 0.00031 -0.00007 1.93904 A15 1.93176 0.00001 -0.00041 0.00026 -0.00015 1.93161 A16 2.04375 -0.00007 -0.00007 -0.00035 -0.00042 2.04334 A17 1.91812 0.00002 0.00022 -0.00032 -0.00009 1.91803 A18 1.44518 0.00004 -0.00001 -0.00037 -0.00038 1.44480 A19 2.09441 -0.00006 -0.00117 0.00007 -0.00110 2.09331 A20 1.90586 0.00001 -0.00012 -0.00027 -0.00038 1.90548 A21 2.02609 -0.00001 0.00039 0.00005 0.00044 2.02652 A22 1.99465 -0.00001 0.00015 0.00042 0.00058 1.99523 A23 1.94866 0.00002 0.00053 0.00003 0.00056 1.94922 A24 2.20266 -0.00000 0.00032 -0.00020 0.00018 2.20284 A25 1.95004 -0.00000 0.00020 -0.00034 -0.00009 1.94995 A26 2.13010 0.00000 -0.00070 0.00053 -0.00011 2.12999 A27 2.02225 -0.00000 0.00028 -0.00023 0.00005 2.02230 A28 1.88075 0.00000 -0.00010 0.00010 0.00000 1.88076 A29 1.89770 0.00000 0.00032 -0.00017 0.00015 1.89785 A30 1.89837 0.00001 0.00021 0.00010 0.00030 1.89867 A31 1.95183 -0.00001 -0.00009 -0.00007 -0.00015 1.95168 A32 1.95438 -0.00001 -0.00018 0.00003 -0.00015 1.95423 A33 1.87963 0.00000 -0.00013 0.00000 -0.00013 1.87950 A34 1.94054 -0.00000 -0.00018 0.00008 -0.00009 1.94045 A35 1.93861 -0.00000 -0.00021 0.00012 -0.00009 1.93851 A36 1.91476 -0.00000 0.00025 -0.00017 0.00008 1.91483 A37 1.89239 0.00000 -0.00015 0.00010 -0.00005 1.89234 A38 1.88697 0.00000 0.00014 -0.00005 0.00009 1.88707 A39 1.88905 0.00000 0.00016 -0.00008 0.00008 1.88913 A40 2.12922 0.00001 0.00011 0.00007 0.00018 2.12940 A41 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D148 3.13741 -0.00000 -0.00017 0.00010 -0.00007 3.13734 D149 -3.13786 -0.00000 -0.00004 -0.00010 -0.00014 -3.13800 D150 -0.00035 -0.00000 -0.00016 0.00005 -0.00011 -0.00046 D151 3.10107 -0.00000 -0.00015 -0.00024 -0.00040 3.10068 D152 -0.04419 0.00000 0.00001 -0.00028 -0.00027 -0.04446 D153 0.00355 -0.00001 -0.00025 0.00012 -0.00013 0.00342 D154 3.14147 -0.00000 -0.00009 0.00008 -0.00001 3.14147 D155 -3.13627 0.00000 0.00034 0.00013 0.00047 -3.13580 D156 -0.01490 0.00001 0.00023 0.00019 0.00042 -0.01448 D157 -0.03891 0.00001 0.00039 -0.00022 0.00017 -0.03874 D158 3.08246 0.00001 0.00029 -0.00016 0.00013 3.08259 D159 0.02807 0.00000 0.00000 0.00001 0.00001 0.02809 D160 -3.12408 0.00000 0.00013 -0.00013 0.00000 -3.12408 D161 -3.10989 -0.00000 -0.00016 0.00005 -0.00011 -3.11000 D162 0.02114 -0.00000 -0.00003 -0.00010 -0.00012 0.02101 D163 -0.02440 0.00000 0.00012 -0.00005 0.00007 -0.02433 D164 3.12685 0.00000 -0.00002 0.00005 0.00003 3.12688 D165 3.12783 0.00000 -0.00002 0.00010 0.00008 3.12791 D166 -0.00410 0.00000 -0.00015 0.00020 0.00004 -0.00406 D167 -0.01087 -0.00000 0.00002 -0.00005 -0.00003 -0.01090 D168 -3.13115 -0.00000 -0.00003 0.00007 0.00004 -3.13111 D169 3.12107 -0.00000 0.00015 -0.00015 0.00000 3.12107 D170 0.00079 -0.00000 0.00010 -0.00003 0.00008 0.00087 D171 0.04294 -0.00000 -0.00028 0.00019 -0.00009 0.04285 D172 -3.07868 -0.00001 -0.00017 0.00013 -0.00005 -3.07872 D173 -3.11984 -0.00000 -0.00024 0.00007 -0.00017 -3.12001 D174 0.04173 -0.00001 -0.00012 0.00000 -0.00012 0.04161 Item Value Threshold Converged? Maximum Force 0.000386 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.014142 0.001800 NO RMS Displacement 0.003832 0.001200 NO Predicted change in Energy=-1.100729D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 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 15 0 -0.521821 -0.423047 -0.155970 2 8 0 0.593784 -1.073624 -1.181291 3 6 0 1.722056 -0.135888 -1.150148 4 6 0 1.245567 0.810342 -0.078048 5 6 0 1.167292 2.230704 -0.455760 6 8 0 1.200523 2.675439 -1.584752 7 8 0 1.010220 3.035057 0.634411 8 6 0 0.876157 4.446901 0.361716 9 6 0 0.747392 5.163475 1.689236 10 1 0 -0.135680 4.825975 2.235708 11 1 0 1.626055 4.992705 2.314246 12 1 0 0.651912 6.238533 1.519939 13 1 0 1.752521 4.780961 -0.196290 14 1 0 0.000952 4.600933 -0.272033 15 1 0 1.731090 0.677277 0.883602 16 1 0 1.756514 0.364765 -2.117656 17 6 0 3.021334 -0.858263 -0.899771 18 6 0 3.115749 -1.919974 0.001489 19 6 0 4.339467 -2.532614 0.246031 20 6 0 5.488046 -2.091058 -0.404411 21 6 0 5.402492 -1.035943 -1.306309 22 6 0 4.176109 -0.428419 -1.554740 23 1 0 4.113071 0.389519 -2.264254 24 1 0 6.289414 -0.689467 -1.823821 25 1 0 6.441050 -2.570063 -0.213585 26 1 0 4.396323 -3.358859 0.945212 27 1 0 2.226798 -2.277443 0.506474 28 6 0 -1.598612 0.913956 -0.807584 29 6 0 -1.677959 1.041659 -2.196043 30 6 0 -2.467360 2.032075 -2.766544 31 6 0 -3.192040 2.901701 -1.958634 32 6 0 -3.119070 2.777044 -0.575758 33 6 0 -2.322842 1.791504 0.000304 34 1 0 -2.283482 1.707496 1.078240 35 1 0 -3.685855 3.445739 0.061644 36 1 0 -3.810017 3.672036 -2.404238 37 1 0 -2.513856 2.124020 -3.844956 38 1 0 -1.123544 0.365096 -2.835216 39 6 0 -1.709931 -1.853609 -0.541047 40 6 0 -1.314925 -3.044909 -1.158168 41 6 0 -2.229961 -4.070021 -1.391598 42 6 0 -3.558688 -3.925918 -1.013440 43 6 0 -3.968091 -2.746339 -0.398643 44 6 0 -3.052785 -1.726999 -0.167812 45 1 0 -3.399925 -0.818068 0.308897 46 1 0 -5.002440 -2.617712 -0.101284 47 1 0 -4.270602 -4.721920 -1.198095 48 1 0 -1.897967 -4.981950 -1.874678 49 1 0 -0.287265 -3.173423 -1.465239 50 6 0 -0.575664 -0.590858 1.692997 51 6 0 -0.777815 -1.840468 2.285263 52 6 0 -0.770544 -1.978907 3.670425 53 6 0 -0.594711 -0.866774 4.483348 54 6 0 -0.396591 0.383325 3.903415 55 6 0 -0.361745 0.517041 2.521529 56 1 0 -0.148207 1.486621 2.092069 57 1 0 -0.248672 1.255960 4.528605 58 1 0 -0.602615 -0.972141 5.561788 59 1 0 -0.912916 -2.959070 4.109791 60 1 0 -0.945519 -2.713374 1.669949 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1327029 0.1221562 0.0963729 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1127 symmetry adapted cartesian basis functions of A symmetry. There are 1061 symmetry adapted basis functions of A symmetry. 1061 basis functions, 1616 primitive gaussians, 1127 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3622.6040248403 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 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= 1061 RedAO= T EigKep= 1.03D-06 NBF= 1061 NBsUse= 1052 1.00D-06 EigRej= 9.28D-07 NBFU= 1052 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93727/Gau-102735.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.000595 -0.000724 -0.001363 Ang= -0.19 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) = -1688.76607498 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0037 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 15 0.000020495 -0.000049119 0.000011673 2 8 0.000192367 0.000031037 -0.000035558 3 6 -0.000197794 -0.000027726 -0.000089932 4 6 0.000021024 0.000052734 0.000102130 5 6 0.000027306 -0.000098231 0.000042107 6 8 -0.000010667 0.000072597 -0.000051206 7 8 -0.000021433 0.000001332 0.000003454 8 6 0.000006103 -0.000000685 -0.000012191 9 6 -0.000011706 0.000005955 0.000006763 10 1 0.000003491 -0.000003027 -0.000002132 11 1 0.000003732 -0.000003318 -0.000000444 12 1 0.000005182 -0.000004987 -0.000000616 13 1 0.000005443 -0.000001682 0.000003939 14 1 -0.000002299 0.000001386 0.000000492 15 1 -0.000000382 -0.000015869 -0.000000526 16 1 0.000008948 0.000001506 0.000021188 17 6 0.000021501 0.000042309 0.000009708 18 6 -0.000000052 -0.000025812 0.000003130 19 6 0.000003925 0.000009947 0.000004841 20 6 -0.000004172 0.000011018 0.000001329 21 6 0.000004162 -0.000009620 -0.000000943 22 6 0.000004251 0.000001526 -0.000007671 23 1 0.000001576 -0.000001967 0.000004191 24 1 0.000000675 0.000000313 0.000001580 25 1 0.000000744 0.000001422 0.000000775 26 1 -0.000001285 0.000001048 -0.000000201 27 1 -0.000005909 0.000003709 -0.000002066 28 6 -0.000033646 0.000023728 -0.000029286 29 6 0.000004047 0.000009485 -0.000010309 30 6 0.000001658 -0.000008774 0.000008472 31 6 0.000007066 -0.000003996 -0.000003371 32 6 -0.000004774 -0.000005837 -0.000011795 33 6 0.000013525 0.000023406 0.000015510 34 1 0.000000771 -0.000004431 -0.000003244 35 1 0.000001207 -0.000001185 -0.000000448 36 1 -0.000002329 -0.000001815 -0.000001050 37 1 -0.000002059 -0.000000868 0.000000562 38 1 -0.000000376 -0.000003413 0.000003863 39 6 -0.000005421 -0.000021361 0.000011959 40 6 -0.000002355 0.000022056 -0.000006875 41 6 0.000002219 -0.000006176 0.000003463 42 6 -0.000013176 -0.000002602 -0.000007627 43 6 -0.000017085 -0.000002570 -0.000007751 44 6 0.000013438 0.000019382 0.000021570 45 1 -0.000000463 -0.000005719 -0.000008685 46 1 0.000001441 -0.000002016 -0.000002437 47 1 -0.000000791 0.000002453 -0.000000897 48 1 0.000000850 0.000001496 0.000003055 49 1 -0.000019450 -0.000000811 -0.000001160 50 6 -0.000006825 -0.000010908 0.000040074 51 6 0.000007163 -0.000025784 -0.000006939 52 6 -0.000002997 0.000007702 -0.000003253 53 6 -0.000004736 0.000009815 -0.000003993 54 6 0.000011713 -0.000005079 -0.000003003 55 6 -0.000015275 -0.000000072 -0.000000760 56 1 0.000003527 -0.000004390 -0.000012669 57 1 0.000001505 -0.000001704 0.000000809 58 1 0.000001229 0.000001567 -0.000000039 59 1 -0.000002576 -0.000001114 0.000000175 60 1 -0.000012255 0.000003736 0.000002268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197794 RMS 0.000027942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000133487 RMS 0.000013977 Search for a local minimum. Step number 10 out of a maximum of 359 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.89D-06 DEPred=-1.10D-06 R= 1.71D+00 TightC=F SS= 1.41D+00 RLast= 1.84D-02 DXNew= 5.8138D-01 5.5166D-02 Trust test= 1.71D+00 RLast= 1.84D-02 DXMaxT set to 3.46D-01 ITU= 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00212 0.00382 0.00503 0.00530 0.00584 Eigenvalues --- 0.00814 0.00931 0.01049 0.01124 0.01246 Eigenvalues --- 0.01376 0.01425 0.01494 0.01986 0.02050 Eigenvalues --- 0.02072 0.02084 0.02089 0.02092 0.02096 Eigenvalues --- 0.02101 0.02114 0.02115 0.02120 0.02122 Eigenvalues --- 0.02123 0.02133 0.02135 0.02138 0.02138 Eigenvalues --- 0.02139 0.02142 0.02144 0.02148 0.02148 Eigenvalues --- 0.02148 0.02149 0.02149 0.02150 0.02151 Eigenvalues --- 0.02154 0.02156 0.02156 0.02158 0.02164 Eigenvalues --- 0.02233 0.02693 0.03537 0.04015 0.04559 Eigenvalues --- 0.05112 0.05259 0.05514 0.05616 0.05658 Eigenvalues --- 0.05782 0.06196 0.06917 0.07409 0.08626 Eigenvalues --- 0.09179 0.11274 0.12219 0.12699 0.13630 Eigenvalues --- 0.14783 0.15531 0.15994 0.15996 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 0.16001 0.16002 Eigenvalues --- 0.16004 0.16021 0.16051 0.16073 0.16219 Eigenvalues --- 0.18350 0.19834 0.21739 0.21950 0.21996 Eigenvalues --- 0.21998 0.22000 0.22000 0.22001 0.22007 Eigenvalues --- 0.22025 0.22044 0.22926 0.23371 0.23470 Eigenvalues --- 0.23601 0.23732 0.24571 0.24883 0.25002 Eigenvalues --- 0.25154 0.25188 0.25984 0.26685 0.30246 Eigenvalues --- 0.30442 0.30643 0.31501 0.34077 0.34180 Eigenvalues --- 0.34204 0.34240 0.34249 0.34275 0.34427 Eigenvalues --- 0.34898 0.35069 0.35116 0.35138 0.35146 Eigenvalues --- 0.35154 0.35159 0.35164 0.35175 0.35184 Eigenvalues --- 0.35187 0.35194 0.35202 0.35219 0.35233 Eigenvalues --- 0.35245 0.35273 0.35431 0.35542 0.35676 Eigenvalues --- 0.35949 0.36797 0.39129 0.41592 0.41630 Eigenvalues --- 0.41669 0.41753 0.41797 0.41853 0.41879 Eigenvalues --- 0.42017 0.45146 0.45207 0.45532 0.45666 Eigenvalues --- 0.45726 0.45813 0.45905 0.46160 0.46232 Eigenvalues --- 0.46265 0.46303 0.46372 0.46466 0.46498 Eigenvalues --- 0.46539 0.51309 0.51590 0.96870 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-5.80788888D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97138 0.46787 -0.27472 -0.44084 0.20148 RFO-DIIS coefs: 0.00764 0.01981 0.01745 0.02994 Iteration 1 RMS(Cart)= 0.00141472 RMS(Int)= 0.00000298 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.11611 -0.00004 0.00127 -0.00103 0.00024 3.11634 R2 4.07541 0.00001 0.00141 -0.00020 0.00122 4.07662 R3 3.46993 -0.00001 0.00007 -0.00013 -0.00006 3.46987 R4 3.58869 0.00004 -0.00054 0.00040 -0.00015 3.58854 R5 3.50988 -0.00003 -0.00028 -0.00003 -0.00030 3.50957 R6 2.77302 -0.00013 0.00015 -0.00032 -0.00016 2.77286 R7 2.84828 -0.00004 -0.00009 -0.00009 -0.00018 2.84810 R8 2.05964 0.00001 -0.00004 0.00005 0.00002 2.05966 R9 2.84881 0.00004 -0.00007 0.00014 0.00007 2.84888 R10 2.78132 0.00003 -0.00035 0.00014 -0.00020 2.78111 R11 2.05121 -0.00001 -0.00007 0.00002 -0.00005 2.05116 R12 2.29391 -0.00009 0.00015 -0.00013 0.00002 2.29393 R13 2.57733 -0.00000 0.00018 -0.00008 0.00011 2.57744 R14 2.72909 0.00001 -0.00024 0.00014 -0.00010 2.72900 R15 2.86115 -0.00000 0.00007 -0.00005 0.00003 2.86118 R16 2.06230 0.00001 -0.00003 0.00005 0.00001 2.06231 R17 2.06261 -0.00000 0.00000 0.00001 0.00001 2.06262 R18 2.06349 -0.00000 -0.00001 0.00001 0.00000 2.06349 R19 2.06305 -0.00000 -0.00001 0.00001 -0.00000 2.06305 R20 2.06450 0.00001 -0.00007 0.00007 -0.00000 2.06450 R21 2.63779 -0.00001 -0.00010 0.00005 -0.00005 2.63774 R22 2.63700 0.00000 -0.00004 0.00006 0.00002 2.63702 R23 2.62707 0.00001 -0.00005 0.00008 0.00003 2.62710 R24 2.04669 0.00001 -0.00009 0.00007 -0.00002 2.04668 R25 2.63024 0.00000 -0.00014 0.00010 -0.00004 2.63020 R26 2.04821 0.00000 -0.00004 0.00003 -0.00000 2.04821 R27 2.62801 0.00001 -0.00006 0.00008 0.00002 2.62804 R28 2.04761 0.00000 -0.00004 0.00004 -0.00000 2.04761 R29 2.62857 0.00000 -0.00012 0.00008 -0.00004 2.62853 R30 2.04797 0.00000 -0.00004 0.00004 -0.00000 2.04797 R31 2.04964 0.00000 -0.00004 0.00004 0.00000 2.04964 R32 2.63914 -0.00000 -0.00009 0.00007 -0.00002 2.63912 R33 2.63702 0.00000 -0.00004 0.00004 0.00000 2.63702 R34 2.62498 0.00001 -0.00011 0.00010 -0.00001 2.62498 R35 2.04724 0.00000 -0.00005 0.00005 -0.00001 2.04724 R36 2.62810 0.00001 -0.00012 0.00011 -0.00001 2.62809 R37 2.04718 0.00000 -0.00004 0.00004 -0.00001 2.04718 R38 2.62747 0.00001 -0.00009 0.00008 -0.00000 2.62747 R39 2.04743 0.00000 -0.00005 0.00004 -0.00000 2.04743 R40 2.63013 0.00001 -0.00013 0.00011 -0.00001 2.63011 R41 2.04813 0.00000 -0.00004 0.00004 -0.00000 2.04813 R42 2.04453 -0.00000 -0.00004 0.00003 -0.00001 2.04453 R43 2.64296 0.00002 -0.00006 0.00006 0.00001 2.64297 R44 2.64467 0.00000 -0.00002 0.00004 0.00002 2.64469 R45 2.63387 0.00001 -0.00009 0.00009 -0.00000 2.63387 R46 2.04134 -0.00001 -0.00010 0.00006 -0.00004 2.04130 R47 2.62480 0.00001 -0.00013 0.00011 -0.00002 2.62478 R48 2.04859 0.00000 -0.00005 0.00004 -0.00001 2.04858 R49 2.63004 -0.00000 -0.00010 0.00008 -0.00001 2.63003 R50 2.04801 0.00000 -0.00004 0.00004 -0.00000 2.04801 R51 2.62537 0.00002 -0.00015 0.00013 -0.00002 2.62535 R52 2.04828 0.00000 -0.00005 0.00004 -0.00001 2.04827 R53 2.04747 0.00001 -0.00008 0.00008 -0.00001 2.04746 R54 2.64100 -0.00000 -0.00007 0.00006 -0.00001 2.64099 R55 2.64539 0.00000 -0.00008 0.00007 -0.00002 2.64537 R56 2.63065 0.00001 -0.00013 0.00012 -0.00002 2.63063 R57 2.04292 0.00001 -0.00004 0.00005 0.00001 2.04293 R58 2.62434 0.00000 -0.00009 0.00009 -0.00000 2.62434 R59 2.04757 0.00000 -0.00004 0.00004 -0.00001 2.04756 R60 2.63095 0.00001 -0.00011 0.00010 -0.00000 2.63094 R61 2.04771 0.00000 -0.00004 0.00004 -0.00001 2.04771 R62 2.62441 0.00001 -0.00011 0.00009 -0.00002 2.62439 R63 2.04775 0.00000 -0.00004 0.00003 -0.00001 2.04774 R64 2.04416 0.00001 -0.00007 0.00008 0.00001 2.04416 A1 1.25945 -0.00004 -0.00037 0.00007 -0.00030 1.25916 A2 2.05258 0.00003 0.00051 0.00008 0.00060 2.05317 A3 1.57078 0.00003 0.00008 0.00014 0.00022 1.57099 A4 2.21800 -0.00001 -0.00084 0.00007 -0.00078 2.21722 A5 1.64785 0.00002 -0.00014 -0.00001 -0.00016 1.64769 A6 2.82682 -0.00002 -0.00022 0.00019 -0.00003 2.82680 A7 1.61027 0.00003 0.00002 -0.00007 -0.00006 1.61021 A8 1.68068 -0.00001 0.00004 0.00001 0.00005 1.68073 A9 1.98456 -0.00002 0.00022 -0.00016 0.00007 1.98462 A10 1.68672 -0.00002 0.00027 -0.00009 0.00019 1.68690 A11 1.82850 0.00005 0.00000 0.00022 0.00022 1.82873 A12 1.74488 0.00000 0.00028 -0.00005 0.00023 1.74511 A13 1.87445 -0.00000 0.00000 0.00002 0.00002 1.87448 A14 1.93904 0.00002 -0.00016 0.00018 0.00002 1.93907 A15 1.93161 0.00001 -0.00018 0.00014 -0.00003 1.93157 A16 2.04334 -0.00003 -0.00004 -0.00014 -0.00017 2.04317 A17 1.91803 -0.00000 0.00009 -0.00013 -0.00004 1.91799 A18 1.44480 -0.00001 0.00004 -0.00020 -0.00016 1.44464 A19 2.09331 -0.00002 -0.00050 0.00014 -0.00036 2.09295 A20 1.90548 0.00001 0.00000 -0.00015 -0.00015 1.90533 A21 2.02652 0.00002 0.00014 0.00010 0.00024 2.02676 A22 1.99523 -0.00000 0.00005 0.00007 0.00013 1.99536 A23 1.94922 -0.00000 0.00019 0.00000 0.00019 1.94941 A24 2.20284 0.00001 0.00012 -0.00004 0.00011 2.20295 A25 1.94995 -0.00001 0.00009 -0.00015 -0.00003 1.94993 A26 2.12999 -0.00001 -0.00031 0.00019 -0.00009 2.12990 A27 2.02230 -0.00001 0.00013 -0.00012 0.00001 2.02230 A28 1.88076 0.00002 -0.00004 0.00008 0.00004 1.88079 A29 1.89785 -0.00000 0.00015 -0.00008 0.00007 1.89792 A30 1.89867 -0.00001 0.00008 -0.00005 0.00003 1.89870 A31 1.95168 -0.00001 -0.00004 -0.00001 -0.00004 1.95163 A32 1.95423 -0.00000 -0.00008 0.00003 -0.00005 1.95419 A33 1.87950 0.00000 -0.00006 0.00002 -0.00004 1.87947 A34 1.94045 0.00001 -0.00008 0.00008 -0.00000 1.94045 A35 1.93851 0.00000 -0.00010 0.00008 -0.00002 1.93850 A36 1.91483 -0.00000 0.00011 -0.00010 0.00001 1.91485 A37 1.89234 -0.00000 -0.00006 0.00006 -0.00000 1.89233 A38 1.88707 -0.00000 0.00006 -0.00005 0.00001 1.88707 A39 1.88913 -0.00000 0.00007 -0.00007 0.00000 1.88914 A40 2.12940 0.00001 0.00004 0.00003 0.00007 2.12947 A41 2.08021 -0.00001 -0.00004 -0.00003 -0.00007 2.08013 A42 2.07302 -0.00000 0.00000 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-0.00001 0.00005 0.00004 -3.13796 D150 -0.00046 -0.00000 -0.00005 0.00002 -0.00003 -0.00049 D151 3.10068 0.00000 -0.00002 0.00004 0.00002 3.10069 D152 -0.04446 0.00000 0.00005 -0.00002 0.00003 -0.04443 D153 0.00342 -0.00001 -0.00013 -0.00006 -0.00019 0.00323 D154 3.14147 -0.00001 -0.00006 -0.00011 -0.00017 3.14129 D155 -3.13580 -0.00000 0.00009 -0.00007 0.00002 -3.13578 D156 -0.01448 0.00000 0.00009 -0.00008 0.00001 -0.01447 D157 -0.03874 0.00001 0.00018 0.00003 0.00022 -0.03852 D158 3.08259 0.00001 0.00019 0.00002 0.00021 3.08280 D159 0.02809 0.00000 0.00001 0.00003 0.00005 0.02813 D160 -3.12408 0.00000 0.00006 -0.00002 0.00003 -3.12405 D161 -3.11000 0.00000 -0.00006 0.00009 0.00003 -3.10997 D162 0.02101 0.00000 -0.00001 0.00003 0.00002 0.02104 D163 -0.02433 0.00000 0.00005 0.00002 0.00007 -0.02426 D164 3.12688 0.00000 -0.00002 0.00003 0.00002 3.12690 D165 3.12791 0.00000 0.00001 0.00007 0.00008 3.12799 D166 -0.00406 0.00000 -0.00006 0.00009 0.00003 -0.00403 D167 -0.01090 -0.00000 -0.00000 -0.00004 -0.00004 -0.01094 D168 -3.13111 -0.00000 -0.00003 -0.00004 -0.00007 -3.13118 D169 3.12107 0.00000 0.00007 -0.00005 0.00002 3.12109 D170 0.00087 -0.00000 0.00004 -0.00005 -0.00002 0.00085 D171 0.04285 -0.00000 -0.00012 0.00001 -0.00011 0.04274 D172 -3.07872 -0.00000 -0.00012 0.00003 -0.00010 -3.07882 D173 -3.12001 -0.00000 -0.00009 0.00001 -0.00008 -3.12009 D174 0.04161 -0.00000 -0.00009 0.00002 -0.00006 0.04155 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.006136 0.001800 NO RMS Displacement 0.001415 0.001200 NO Predicted change in Energy=-2.313462D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 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 15 0 -0.521714 -0.423460 -0.156150 2 8 0 0.594481 -1.072978 -1.181704 3 6 0 1.722041 -0.134514 -1.150709 4 6 0 1.245441 0.811406 -0.078519 5 6 0 1.165633 2.231624 -0.456033 6 8 0 1.197843 2.676618 -1.584962 7 8 0 1.008028 3.035707 0.634331 8 6 0 0.872200 4.447372 0.361858 9 6 0 0.743053 5.163694 1.689493 10 1 0 -0.139458 4.825144 2.236222 11 1 0 1.622111 4.993838 2.314197 12 1 0 0.646316 6.238660 1.520335 13 1 0 1.747945 4.782602 -0.196433 14 1 0 -0.003419 4.600474 -0.271551 15 1 0 1.731090 0.678547 0.883068 16 1 0 1.756012 0.366224 -2.118202 17 6 0 3.021916 -0.855986 -0.900605 18 6 0 3.116858 -1.919140 -0.001143 19 6 0 4.341115 -2.530775 0.243302 20 6 0 5.489671 -2.086779 -0.405472 21 6 0 5.403579 -1.030206 -1.305627 22 6 0 4.176704 -0.423676 -1.553948 23 1 0 4.113264 0.395414 -2.262098 24 1 0 6.290497 -0.681823 -1.821861 25 1 0 6.443084 -2.565005 -0.214744 26 1 0 4.398378 -3.358168 0.941089 27 1 0 2.227911 -2.278507 0.502481 28 6 0 -1.599537 0.913404 -0.806250 29 6 0 -1.679707 1.042180 -2.194550 30 6 0 -2.470056 2.032555 -2.763798 31 6 0 -3.194838 2.901054 -1.954781 32 6 0 -3.120984 2.775360 -0.572048 33 6 0 -2.323763 1.789908 0.002775 34 1 0 -2.283685 1.705089 1.080616 35 1 0 -3.687818 3.443201 0.066201 36 1 0 -3.813578 3.671333 -2.399415 37 1 0 -2.517233 2.125331 -3.842107 38 1 0 -1.125221 0.366498 -2.834588 39 6 0 -1.709120 -1.854389 -0.541644 40 6 0 -1.313995 -3.045090 -1.159853 41 6 0 -2.228789 -4.070348 -1.393583 42 6 0 -3.557332 -3.927099 -1.014499 43 6 0 -3.966822 -2.748211 -0.398450 44 6 0 -3.051788 -1.728696 -0.167386 45 1 0 -3.398995 -0.820298 0.310283 46 1 0 -5.001028 -2.620269 -0.100306 47 1 0 -4.269032 -4.723244 -1.199349 48 1 0 -1.896721 -4.981765 -1.877572 49 1 0 -0.286472 -3.172987 -1.467572 50 6 0 -0.574169 -0.592462 1.692586 51 6 0 -0.775090 -1.842691 2.283950 52 6 0 -0.766832 -1.982235 3.668985 53 6 0 -0.591282 -0.870620 4.482674 54 6 0 -0.394523 0.380103 3.903627 55 6 0 -0.360693 0.514974 2.521836 56 1 0 -0.148286 1.485077 2.092986 57 1 0 -0.246902 1.252347 4.529427 58 1 0 -0.598405 -0.976856 5.561031 59 1 0 -0.908220 -2.962843 4.107669 60 1 0 -0.942583 -2.715202 1.668005 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1327195 0.1221645 0.0963621 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1127 symmetry adapted cartesian basis functions of A symmetry. There are 1061 symmetry adapted basis functions of A symmetry. 1061 basis functions, 1616 primitive gaussians, 1127 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3622.6273562411 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 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= 1061 RedAO= T EigKep= 1.03D-06 NBF= 1061 NBsUse= 1052 1.00D-06 EigRej= 9.28D-07 NBFU= 1052 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93727/Gau-102735.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000260 -0.000166 -0.000347 Ang= -0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1688.76607510 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0037 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 15 0.000074507 -0.000024654 0.000131301 2 8 0.000123915 0.000003547 -0.000109635 3 6 -0.000173279 -0.000022380 -0.000066641 4 6 -0.000006515 0.000047986 0.000044586 5 6 0.000043975 -0.000105878 0.000012807 6 8 -0.000014127 0.000070400 -0.000030353 7 8 -0.000032546 0.000020969 0.000016217 8 6 0.000019640 -0.000017570 -0.000020870 9 6 -0.000016988 0.000009561 0.000012983 10 1 0.000003501 -0.000002700 -0.000002526 11 1 0.000005076 -0.000002450 -0.000001371 12 1 0.000005264 -0.000006305 -0.000000615 13 1 0.000002227 0.000001984 0.000004631 14 1 -0.000003083 0.000002029 0.000001439 15 1 0.000007000 -0.000008362 0.000000048 16 1 0.000004524 -0.000000548 0.000021542 17 6 0.000019253 0.000033851 0.000008450 18 6 -0.000002306 -0.000022790 -0.000000287 19 6 -0.000000652 0.000012070 0.000002134 20 6 -0.000001321 0.000009695 0.000004341 21 6 0.000006119 -0.000006340 0.000002024 22 6 0.000002636 -0.000004177 -0.000009914 23 1 0.000002334 -0.000003167 0.000004779 24 1 0.000001605 -0.000000678 0.000002416 25 1 0.000001034 0.000002710 0.000001524 26 1 -0.000001834 0.000002366 -0.000000461 27 1 -0.000006087 0.000005474 -0.000002544 28 6 -0.000024472 0.000031855 -0.000024342 29 6 -0.000002218 0.000006907 -0.000008582 30 6 -0.000000699 -0.000011130 0.000011795 31 6 0.000006442 -0.000007044 -0.000005560 32 6 0.000002502 -0.000005166 -0.000011436 33 6 0.000002993 0.000017693 0.000011717 34 1 -0.000000181 -0.000005680 -0.000004605 35 1 0.000001774 -0.000000409 -0.000002073 36 1 -0.000002439 -0.000003451 -0.000001551 37 1 -0.000000750 -0.000002198 0.000002129 38 1 -0.000001570 -0.000003151 0.000006124 39 6 -0.000019183 -0.000014683 0.000002281 40 6 0.000012300 0.000003828 -0.000014827 41 6 0.000002336 0.000003975 0.000011618 42 6 -0.000015828 -0.000001507 -0.000009656 43 6 -0.000017745 -0.000001021 -0.000008534 44 6 0.000020665 0.000005785 0.000021912 45 1 -0.000001478 -0.000006797 -0.000009849 46 1 0.000002430 -0.000001897 -0.000004606 47 1 -0.000002221 0.000001136 0.000000260 48 1 0.000000757 0.000001676 0.000004879 49 1 -0.000009199 -0.000001547 0.000013276 50 6 -0.000027120 -0.000014883 0.000019097 51 6 0.000011095 -0.000015248 -0.000003426 52 6 -0.000003149 0.000010880 -0.000004605 53 6 -0.000004969 0.000010899 -0.000006642 54 6 0.000013484 -0.000004217 -0.000007249 55 6 -0.000008174 0.000000774 0.000006305 56 1 0.000006743 -0.000001306 -0.000007737 57 1 0.000002848 -0.000001462 -0.000000691 58 1 0.000001823 0.000003095 -0.000000932 59 1 -0.000004055 0.000000079 0.000000426 60 1 -0.000006613 0.000009574 -0.000000919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173279 RMS 0.000026441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109778 RMS 0.000012264 Search for a local minimum. Step number 11 out of a maximum of 359 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -1.22D-07 DEPred=-2.31D-07 R= 5.26D-01 Trust test= 5.26D-01 RLast= 6.36D-03 DXMaxT set to 3.46D-01 ITU= 0 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00205 0.00310 0.00495 0.00530 0.00584 Eigenvalues --- 0.00809 0.00891 0.01050 0.01125 0.01250 Eigenvalues --- 0.01395 0.01445 0.01494 0.02046 0.02067 Eigenvalues --- 0.02072 0.02082 0.02091 0.02095 0.02098 Eigenvalues --- 0.02103 0.02114 0.02114 0.02120 0.02122 Eigenvalues --- 0.02124 0.02135 0.02137 0.02138 0.02139 Eigenvalues --- 0.02140 0.02143 0.02144 0.02147 0.02148 Eigenvalues --- 0.02148 0.02149 0.02149 0.02150 0.02152 Eigenvalues --- 0.02155 0.02156 0.02157 0.02163 0.02166 Eigenvalues --- 0.02272 0.02674 0.03539 0.03983 0.04532 Eigenvalues --- 0.05121 0.05205 0.05431 0.05616 0.05663 Eigenvalues --- 0.05781 0.06273 0.06793 0.07410 0.08610 Eigenvalues --- 0.09092 0.11279 0.12201 0.12502 0.13631 Eigenvalues --- 0.14745 0.15503 0.15994 0.15996 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16012 0.16015 0.16047 0.16065 0.16122 Eigenvalues --- 0.18660 0.19866 0.21913 0.21947 0.21995 Eigenvalues --- 0.21998 0.22000 0.22000 0.22004 0.22008 Eigenvalues --- 0.22033 0.22062 0.22979 0.23467 0.23481 Eigenvalues --- 0.23653 0.23968 0.24859 0.24961 0.25026 Eigenvalues --- 0.25166 0.25721 0.26117 0.26825 0.30359 Eigenvalues --- 0.30608 0.31169 0.31871 0.34040 0.34180 Eigenvalues --- 0.34187 0.34227 0.34250 0.34280 0.34422 Eigenvalues --- 0.34840 0.34974 0.35089 0.35131 0.35145 Eigenvalues --- 0.35153 0.35159 0.35164 0.35174 0.35184 Eigenvalues --- 0.35187 0.35194 0.35202 0.35220 0.35234 Eigenvalues --- 0.35244 0.35293 0.35435 0.35524 0.35656 Eigenvalues --- 0.35919 0.37709 0.39150 0.41591 0.41641 Eigenvalues --- 0.41728 0.41778 0.41837 0.41858 0.41882 Eigenvalues --- 0.42171 0.45140 0.45200 0.45535 0.45655 Eigenvalues --- 0.45740 0.45812 0.45908 0.46157 0.46227 Eigenvalues --- 0.46257 0.46305 0.46369 0.46464 0.46500 Eigenvalues --- 0.46532 0.51566 0.52066 0.95351 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-3.12580570D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.04184 -0.90828 -0.28092 0.02983 0.22243 RFO-DIIS coefs: -0.09919 -0.00571 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00161586 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.11634 -0.00011 0.00054 -0.00061 -0.00008 3.11627 R2 4.07662 -0.00002 0.00061 -0.00030 0.00031 4.07693 R3 3.46987 -0.00001 -0.00005 0.00003 -0.00003 3.46984 R4 3.58854 0.00003 -0.00007 0.00014 0.00007 3.58861 R5 3.50957 0.00000 -0.00023 0.00014 -0.00010 3.50948 R6 2.77286 -0.00011 -0.00040 -0.00008 -0.00048 2.77238 R7 2.84810 -0.00002 -0.00019 0.00010 -0.00009 2.84802 R8 2.05966 0.00001 0.00003 0.00001 0.00004 2.05969 R9 2.84888 0.00003 0.00010 0.00004 0.00014 2.84903 R10 2.78111 0.00003 -0.00012 0.00015 0.00002 2.78114 R11 2.05116 -0.00001 -0.00006 0.00002 -0.00004 2.05112 R12 2.29393 -0.00008 -0.00006 -0.00002 -0.00008 2.29384 R13 2.57744 -0.00001 0.00006 -0.00004 0.00002 2.57745 R14 2.72900 0.00002 -0.00010 0.00011 0.00001 2.72901 R15 2.86118 -0.00001 0.00001 -0.00003 -0.00002 2.86116 R16 2.06231 0.00000 0.00001 -0.00000 0.00001 2.06232 R17 2.06262 -0.00000 -0.00000 0.00000 -0.00000 2.06262 R18 2.06349 -0.00000 -0.00001 0.00001 -0.00001 2.06348 R19 2.06305 0.00000 -0.00001 0.00001 -0.00000 2.06304 R20 2.06450 0.00001 -0.00001 0.00002 0.00001 2.06451 R21 2.63774 -0.00000 -0.00005 0.00001 -0.00004 2.63770 R22 2.63702 0.00001 0.00000 0.00001 0.00001 2.63703 R23 2.62710 0.00002 0.00002 0.00002 0.00004 2.62713 R24 2.04668 0.00001 -0.00001 0.00002 0.00001 2.04668 R25 2.63020 0.00001 -0.00004 0.00003 -0.00001 2.63019 R26 2.04821 0.00000 -0.00001 0.00001 0.00000 2.04821 R27 2.62804 0.00001 0.00001 0.00002 0.00003 2.62807 R28 2.04761 0.00000 -0.00001 0.00001 0.00000 2.04761 R29 2.62853 0.00001 -0.00004 0.00003 -0.00001 2.62852 R30 2.04797 0.00000 -0.00001 0.00001 0.00000 2.04797 R31 2.04964 0.00000 -0.00000 0.00001 0.00001 2.04965 R32 2.63912 0.00001 -0.00004 0.00004 -0.00000 2.63912 R33 2.63702 0.00000 -0.00002 0.00002 0.00000 2.63703 R34 2.62498 0.00001 -0.00001 0.00002 0.00001 2.62499 R35 2.04724 0.00001 -0.00001 0.00002 0.00001 2.04725 R36 2.62809 0.00001 -0.00001 0.00002 0.00001 2.62810 R37 2.04718 0.00000 -0.00001 0.00001 0.00000 2.04718 R38 2.62747 0.00001 -0.00000 0.00002 0.00001 2.62748 R39 2.04743 0.00000 -0.00001 0.00001 0.00000 2.04743 R40 2.63011 0.00002 -0.00001 0.00003 0.00002 2.63014 R41 2.04813 0.00000 -0.00001 0.00001 0.00000 2.04813 R42 2.04453 -0.00000 -0.00002 0.00000 -0.00002 2.04451 R43 2.64297 0.00001 0.00001 -0.00001 0.00000 2.64297 R44 2.64469 -0.00000 0.00000 -0.00001 -0.00001 2.64468 R45 2.63387 0.00001 -0.00002 0.00002 0.00000 2.63387 R46 2.04130 0.00001 -0.00004 0.00004 0.00001 2.04130 R47 2.62478 0.00002 -0.00001 0.00003 0.00002 2.62481 R48 2.04858 0.00000 -0.00001 0.00001 0.00000 2.04859 R49 2.63003 0.00001 -0.00002 0.00003 0.00000 2.63003 R50 2.04801 0.00000 -0.00001 0.00001 -0.00000 2.04801 R51 2.62535 0.00002 -0.00000 0.00004 0.00003 2.62539 R52 2.04827 0.00000 -0.00001 0.00001 0.00000 2.04827 R53 2.04746 0.00001 -0.00001 0.00002 0.00001 2.04747 R54 2.64099 0.00001 -0.00001 0.00001 0.00001 2.64100 R55 2.64537 0.00001 -0.00002 0.00003 0.00002 2.64539 R56 2.63063 0.00002 -0.00002 0.00004 0.00002 2.63065 R57 2.04293 0.00000 -0.00000 0.00001 0.00000 2.04293 R58 2.62434 0.00001 -0.00001 0.00001 0.00000 2.62434 R59 2.04756 0.00000 -0.00001 0.00001 0.00000 2.04757 R60 2.63094 0.00001 -0.00001 0.00002 0.00001 2.63096 R61 2.04771 0.00000 -0.00001 0.00001 0.00000 2.04771 R62 2.62439 0.00001 -0.00002 0.00002 0.00001 2.62440 R63 2.04774 0.00000 -0.00001 0.00001 -0.00000 2.04774 R64 2.04416 0.00001 0.00001 0.00000 0.00001 2.04417 A1 1.25916 -0.00001 -0.00027 0.00014 -0.00013 1.25903 A2 2.05317 0.00002 0.00068 -0.00010 0.00058 2.05375 A3 1.57099 -0.00000 -0.00006 -0.00005 -0.00010 1.57089 A4 2.21722 -0.00000 -0.00055 0.00018 -0.00037 2.21685 A5 1.64769 0.00002 0.00006 0.00003 0.00009 1.64778 A6 2.82680 -0.00002 -0.00028 0.00009 -0.00019 2.82660 A7 1.61021 0.00001 0.00010 0.00007 0.00017 1.61038 A8 1.68073 -0.00000 -0.00001 -0.00006 -0.00007 1.68066 A9 1.98462 -0.00002 -0.00016 -0.00002 -0.00018 1.98444 A10 1.68690 -0.00000 0.00020 -0.00012 0.00008 1.68698 A11 1.82873 0.00004 0.00012 0.00005 0.00017 1.82890 A12 1.74511 -0.00000 0.00020 -0.00006 0.00014 1.74525 A13 1.87448 -0.00000 0.00011 -0.00000 0.00010 1.87458 A14 1.93907 0.00002 0.00013 0.00005 0.00018 1.93925 A15 1.93157 0.00001 0.00001 0.00005 0.00005 1.93163 A16 2.04317 -0.00002 -0.00027 -0.00001 -0.00028 2.04289 A17 1.91799 -0.00000 -0.00011 -0.00003 -0.00014 1.91785 A18 1.44464 -0.00003 -0.00002 -0.00011 -0.00013 1.44451 A19 2.09295 0.00000 -0.00051 0.00017 -0.00034 2.09261 A20 1.90533 0.00001 0.00000 0.00006 0.00007 1.90540 A21 2.02676 0.00002 0.00018 -0.00003 0.00015 2.02692 A22 1.99536 0.00000 0.00021 -0.00008 0.00013 1.99549 A23 1.94941 -0.00001 0.00009 -0.00002 0.00006 1.94947 A24 2.20295 -0.00000 0.00007 -0.00003 0.00003 2.20298 A25 1.94993 -0.00001 -0.00006 -0.00000 -0.00007 1.94986 A26 2.12990 0.00001 -0.00001 0.00004 0.00003 2.12993 A27 2.02230 -0.00001 -0.00001 -0.00002 -0.00002 2.02228 A28 1.88079 0.00001 0.00006 -0.00000 0.00005 1.88085 A29 1.89792 -0.00000 0.00005 -0.00005 0.00000 1.89792 A30 1.89870 -0.00001 0.00003 -0.00006 -0.00003 1.89867 A31 1.95163 -0.00000 -0.00006 0.00003 -0.00003 1.95161 A32 1.95419 0.00000 -0.00005 0.00004 -0.00000 1.95418 A33 1.87947 0.00000 -0.00003 0.00004 0.00001 1.87947 A34 1.94045 0.00001 0.00001 0.00004 0.00005 1.94049 A35 1.93850 0.00000 -0.00001 0.00004 0.00003 1.93852 A36 1.91485 -0.00001 -0.00001 -0.00004 -0.00005 1.91480 A37 1.89233 -0.00000 0.00001 0.00001 0.00003 1.89236 A38 1.88707 -0.00000 0.00001 -0.00003 -0.00002 1.88706 A39 1.88914 -0.00000 -0.00000 -0.00003 -0.00003 1.88910 A40 2.12947 0.00001 0.00005 0.00001 0.00005 2.12952 A41 2.08013 -0.00001 -0.00004 -0.00002 -0.00006 2.08007 A42 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-0.00001 -3.13797 D150 -0.00049 -0.00000 -0.00001 -0.00002 -0.00003 -0.00051 D151 3.10069 0.00000 0.00005 0.00001 0.00006 3.10075 D152 -0.04443 0.00000 0.00008 -0.00000 0.00008 -0.04434 D153 0.00323 -0.00000 -0.00018 0.00013 -0.00005 0.00318 D154 3.14129 -0.00000 -0.00014 0.00012 -0.00003 3.14126 D155 -3.13578 -0.00000 -0.00000 -0.00002 -0.00002 -3.13580 D156 -0.01447 0.00000 0.00010 -0.00006 0.00004 -0.01443 D157 -0.03852 0.00000 0.00022 -0.00013 0.00009 -0.03843 D158 3.08280 0.00000 0.00032 -0.00017 0.00015 3.08295 D159 0.02813 -0.00000 0.00003 -0.00004 -0.00002 0.02812 D160 -3.12405 -0.00000 0.00000 -0.00002 -0.00002 -3.12406 D161 -3.10997 -0.00000 -0.00001 -0.00003 -0.00004 -3.11001 D162 0.02104 -0.00000 -0.00003 -0.00001 -0.00004 0.02100 D163 -0.02426 0.00000 0.00009 -0.00004 0.00005 -0.02421 D164 3.12690 0.00000 0.00004 0.00003 0.00007 3.12696 D165 3.12799 0.00000 0.00011 -0.00006 0.00005 3.12804 D166 -0.00403 0.00000 0.00006 0.00001 0.00006 -0.00396 D167 -0.01094 -0.00000 -0.00005 0.00004 -0.00001 -0.01095 D168 -3.13118 -0.00000 -0.00009 0.00006 -0.00003 -3.13121 D169 3.12109 -0.00000 0.00001 -0.00003 -0.00003 3.12106 D170 0.00085 -0.00000 -0.00003 -0.00001 -0.00004 0.00081 D171 0.04274 -0.00000 -0.00011 0.00005 -0.00006 0.04268 D172 -3.07882 -0.00000 -0.00021 0.00009 -0.00012 -3.07894 D173 -3.12009 -0.00000 -0.00007 0.00003 -0.00004 -3.12013 D174 0.04155 -0.00000 -0.00017 0.00007 -0.00010 0.04144 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.006672 0.001800 NO RMS Displacement 0.001616 0.001200 NO Predicted change in Energy=-1.545100D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 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 15 0 -0.520703 -0.424243 -0.156420 2 8 0 0.596379 -1.071078 -1.182638 3 6 0 1.722143 -0.130856 -1.151571 4 6 0 1.244201 0.814148 -0.079235 5 6 0 1.161018 2.234204 -0.456679 6 8 0 1.191914 2.679336 -1.585544 7 8 0 1.001572 3.037791 0.633794 8 6 0 0.862098 4.449130 0.361441 9 6 0 0.731420 5.165103 1.689105 10 1 0 -0.150130 4.824383 2.236029 11 1 0 1.611038 4.997512 2.313627 12 1 0 0.631952 6.239825 1.519925 13 1 0 1.736869 4.786622 -0.197025 14 1 0 -0.014047 4.600014 -0.271772 15 1 0 1.730376 0.682311 0.882203 16 1 0 1.755371 0.370058 -2.119019 17 6 0 3.023440 -0.849920 -0.901472 18 6 0 3.120007 -1.914265 -0.003623 19 6 0 4.345466 -2.523462 0.240999 20 6 0 5.493584 -2.075814 -0.406025 21 6 0 5.405857 -1.018040 -1.304635 22 6 0 4.177817 -0.413955 -1.553124 23 1 0 4.113150 0.406075 -2.260080 24 1 0 6.292433 -0.666821 -1.819536 25 1 0 6.447930 -2.552127 -0.215169 26 1 0 4.403991 -3.351818 0.937540 27 1 0 2.231434 -2.276489 0.498619 28 6 0 -1.601814 0.910894 -0.804563 29 6 0 -1.683526 1.040608 -2.192685 30 6 0 -2.476322 2.029887 -2.760453 31 6 0 -3.202064 2.896338 -1.950089 32 6 0 -3.126682 2.769708 -0.567518 33 6 0 -2.326976 1.785382 0.005810 34 1 0 -2.285772 1.699836 1.083541 35 1 0 -3.694234 3.435941 0.071773 36 1 0 -3.822770 3.665710 -2.393554 37 1 0 -2.524677 2.123396 -3.838646 38 1 0 -1.128298 0.366538 -2.833787 39 6 0 -1.705419 -1.857300 -0.542480 40 6 0 -1.308142 -3.047009 -1.161226 41 6 0 -2.220992 -4.073965 -1.395107 42 6 0 -3.549729 -3.933490 -1.015622 43 6 0 -3.961366 -2.755611 -0.399072 44 6 0 -3.048245 -1.734384 -0.167887 45 1 0 -3.397171 -0.826833 0.310151 46 1 0 -4.995740 -2.629754 -0.100625 47 1 0 -4.259900 -4.730974 -1.200575 48 1 0 -1.887230 -4.984539 -1.879524 49 1 0 -0.280478 -3.172849 -1.469328 50 6 0 -0.571741 -0.594770 1.692165 51 6 0 -0.770259 -1.845761 2.282737 52 6 0 -0.760988 -1.986338 3.667671 53 6 0 -0.586796 -0.875059 4.482111 54 6 0 -0.392469 0.376429 3.903877 55 6 0 -0.359692 0.512388 2.522164 56 1 0 -0.149265 1.483220 2.093971 57 1 0 -0.245944 1.248460 4.530231 58 1 0 -0.593073 -0.982126 5.560393 59 1 0 -0.900524 -2.967515 4.105676 60 1 0 -0.936642 -2.718134 1.666292 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1327309 0.1221875 0.0963537 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1127 symmetry adapted cartesian basis functions of A symmetry. There are 1061 symmetry adapted basis functions of A symmetry. 1061 basis functions, 1616 primitive gaussians, 1127 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3622.6887366116 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 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= 1061 RedAO= T EigKep= 1.03D-06 NBF= 1061 NBsUse= 1052 1.00D-06 EigRej= 9.28D-07 NBFU= 1052 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93727/Gau-102735.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000244 -0.000167 -0.001017 Ang= -0.12 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) = -1688.76607509 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0037 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 15 0.000050308 -0.000002879 0.000123058 2 8 0.000047910 -0.000004624 -0.000087142 3 6 -0.000069993 -0.000011852 -0.000002491 4 6 -0.000016085 0.000023120 -0.000015092 5 6 0.000016826 -0.000042485 -0.000019461 6 8 -0.000003316 0.000018575 0.000003976 7 8 -0.000022678 0.000022826 0.000016221 8 6 0.000017269 -0.000016933 -0.000012397 9 6 -0.000009398 0.000004085 0.000009055 10 1 0.000000660 -0.000000692 -0.000000968 11 1 0.000002919 -0.000000046 -0.000000260 12 1 0.000003088 -0.000003678 -0.000000766 13 1 -0.000000377 0.000002359 0.000002603 14 1 -0.000002088 0.000001023 0.000000696 15 1 0.000010618 -0.000000101 0.000002488 16 1 -0.000001488 -0.000001692 0.000010076 17 6 0.000003404 0.000019894 -0.000001347 18 6 -0.000006069 -0.000012481 -0.000001992 19 6 0.000002164 0.000006729 0.000005019 20 6 -0.000002746 0.000006787 0.000000591 21 6 0.000002530 -0.000004408 -0.000000274 22 6 0.000006875 -0.000003611 -0.000004898 23 1 0.000001006 -0.000002248 0.000002507 24 1 0.000000950 -0.000000713 0.000001829 25 1 0.000000495 0.000002088 0.000001128 26 1 -0.000001576 0.000001978 -0.000000696 27 1 -0.000001863 0.000001970 -0.000000399 28 6 -0.000004619 0.000018166 -0.000019020 29 6 -0.000000890 -0.000000865 -0.000000334 30 6 -0.000002117 -0.000004217 0.000007394 31 6 0.000001941 -0.000003653 -0.000004226 32 6 0.000002936 -0.000002696 -0.000003101 33 6 -0.000000212 0.000000966 0.000004886 34 1 0.000000641 0.000000291 -0.000002973 35 1 0.000000951 0.000000507 -0.000002040 36 1 -0.000000116 -0.000002469 -0.000000698 37 1 -0.000000066 -0.000001300 0.000002106 38 1 -0.000001793 -0.000001203 0.000003810 39 6 -0.000015709 -0.000014267 -0.000013862 40 6 0.000007942 0.000000846 -0.000006181 41 6 -0.000000675 0.000004632 0.000007287 42 6 -0.000005777 -0.000002540 -0.000005723 43 6 -0.000009275 0.000000930 -0.000001456 44 6 0.000006853 0.000003611 0.000007531 45 1 -0.000000896 -0.000002459 -0.000003501 46 1 0.000000800 -0.000001292 -0.000003218 47 1 -0.000002247 0.000000917 -0.000000121 48 1 -0.000000534 0.000000557 0.000002290 49 1 -0.000002112 -0.000000241 0.000007709 50 6 -0.000019108 -0.000002407 0.000005296 51 6 0.000005220 -0.000004157 -0.000002329 52 6 -0.000000693 0.000004213 -0.000002624 53 6 -0.000001157 0.000004685 -0.000002804 54 6 0.000006329 -0.000001559 -0.000004522 55 6 0.000001521 -0.000000119 0.000003196 56 1 0.000005099 -0.000003033 -0.000001338 57 1 0.000002480 -0.000000988 -0.000000994 58 1 0.000000882 0.000001536 -0.000001661 59 1 -0.000002815 0.000000143 0.000000633 60 1 -0.000002127 0.000004472 -0.000000475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123058 RMS 0.000015398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077567 RMS 0.000006831 Search for a local minimum. Step number 12 out of a maximum of 359 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= 1.14D-08 DEPred=-1.55D-07 R=-7.35D-02 Trust test=-7.35D-02 RLast= 6.50D-03 DXMaxT set to 1.73D-01 ITU= -1 0 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00196 0.00253 0.00504 0.00530 0.00580 Eigenvalues --- 0.00797 0.00854 0.01047 0.01124 0.01268 Eigenvalues --- 0.01391 0.01446 0.01493 0.02033 0.02058 Eigenvalues --- 0.02072 0.02082 0.02090 0.02091 0.02096 Eigenvalues --- 0.02104 0.02114 0.02115 0.02120 0.02122 Eigenvalues --- 0.02124 0.02135 0.02137 0.02138 0.02139 Eigenvalues --- 0.02142 0.02143 0.02144 0.02147 0.02148 Eigenvalues --- 0.02148 0.02148 0.02149 0.02150 0.02152 Eigenvalues --- 0.02155 0.02156 0.02156 0.02163 0.02167 Eigenvalues --- 0.02296 0.02736 0.03531 0.04077 0.04426 Eigenvalues --- 0.05117 0.05251 0.05491 0.05606 0.05677 Eigenvalues --- 0.05783 0.06260 0.06891 0.07534 0.08582 Eigenvalues --- 0.08978 0.11276 0.12194 0.12995 0.13629 Eigenvalues --- 0.14468 0.15524 0.15868 0.15995 0.15996 Eigenvalues --- 0.15998 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 0.16001 0.16003 Eigenvalues --- 0.16009 0.16013 0.16027 0.16054 0.16079 Eigenvalues --- 0.18829 0.19770 0.21889 0.21912 0.21990 Eigenvalues --- 0.21997 0.22000 0.22000 0.22004 0.22008 Eigenvalues --- 0.22031 0.22063 0.22920 0.23293 0.23475 Eigenvalues --- 0.23642 0.23985 0.24778 0.24963 0.25045 Eigenvalues --- 0.25166 0.25722 0.26095 0.27158 0.29351 Eigenvalues --- 0.30521 0.30644 0.31510 0.33713 0.34166 Eigenvalues --- 0.34212 0.34246 0.34257 0.34292 0.34438 Eigenvalues --- 0.34459 0.35020 0.35084 0.35130 0.35145 Eigenvalues --- 0.35153 0.35159 0.35164 0.35172 0.35184 Eigenvalues --- 0.35187 0.35193 0.35202 0.35218 0.35234 Eigenvalues --- 0.35250 0.35302 0.35388 0.35483 0.35566 Eigenvalues --- 0.35735 0.37916 0.39102 0.41591 0.41650 Eigenvalues --- 0.41735 0.41790 0.41851 0.41868 0.41891 Eigenvalues --- 0.42230 0.45149 0.45197 0.45536 0.45649 Eigenvalues --- 0.45740 0.45817 0.45912 0.46158 0.46231 Eigenvalues --- 0.46272 0.46305 0.46374 0.46465 0.46486 Eigenvalues --- 0.46549 0.50062 0.51607 0.95644 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.65727578D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.82779 -0.56211 -0.33211 0.06643 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00131187 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.11627 -0.00008 -0.00012 -0.00011 -0.00023 3.11604 R2 4.07693 -0.00002 0.00034 -0.00035 -0.00002 4.07691 R3 3.46984 0.00000 -0.00003 0.00004 0.00001 3.46985 R4 3.58861 0.00002 0.00010 0.00004 0.00014 3.58876 R5 3.50948 0.00001 -0.00011 0.00009 -0.00002 3.50945 R6 2.77238 -0.00004 -0.00043 0.00005 -0.00038 2.77201 R7 2.84802 0.00001 -0.00009 0.00010 0.00001 2.84803 R8 2.05969 0.00001 0.00003 0.00000 0.00003 2.05973 R9 2.84903 0.00001 0.00013 -0.00003 0.00011 2.84913 R10 2.78114 0.00001 0.00003 0.00001 0.00004 2.78117 R11 2.05112 0.00000 -0.00004 0.00002 -0.00001 2.05111 R12 2.29384 -0.00001 -0.00007 0.00002 -0.00005 2.29380 R13 2.57745 -0.00001 0.00002 -0.00003 -0.00002 2.57744 R14 2.72901 0.00002 0.00002 0.00003 0.00005 2.72906 R15 2.86116 -0.00001 -0.00001 -0.00002 -0.00003 2.86114 R16 2.06232 0.00000 0.00001 -0.00001 0.00000 2.06232 R17 2.06262 0.00000 0.00000 -0.00000 -0.00000 2.06262 R18 2.06348 0.00000 -0.00000 0.00000 -0.00000 2.06348 R19 2.06304 0.00000 -0.00000 0.00000 0.00000 2.06305 R20 2.06451 0.00000 0.00002 0.00000 0.00002 2.06453 R21 2.63770 -0.00000 -0.00004 0.00001 -0.00003 2.63767 R22 2.63703 0.00001 0.00001 0.00001 0.00002 2.63705 R23 2.62713 0.00001 0.00004 0.00001 0.00004 2.62718 R24 2.04668 0.00000 0.00001 -0.00000 0.00000 2.04668 R25 2.63019 0.00000 -0.00001 0.00000 -0.00001 2.63018 R26 2.04821 0.00000 0.00000 0.00000 0.00000 2.04822 R27 2.62807 0.00001 0.00003 0.00001 0.00003 2.62810 R28 2.04761 0.00000 0.00000 0.00000 0.00000 2.04761 R29 2.62852 0.00000 -0.00001 0.00000 -0.00001 2.62851 R30 2.04797 0.00000 0.00000 0.00000 0.00001 2.04798 R31 2.04965 0.00000 0.00001 0.00000 0.00001 2.04966 R32 2.63912 0.00001 -0.00000 0.00002 0.00002 2.63914 R33 2.63703 0.00000 0.00000 -0.00000 0.00000 2.63703 R34 2.62499 0.00000 0.00001 -0.00000 0.00001 2.62500 R35 2.04725 0.00000 0.00001 0.00000 0.00001 2.04726 R36 2.62810 0.00001 0.00001 0.00001 0.00002 2.62811 R37 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 R38 2.62748 0.00001 0.00001 0.00000 0.00001 2.62749 R39 2.04743 0.00000 0.00000 0.00000 0.00001 2.04744 R40 2.63014 0.00001 0.00002 0.00000 0.00002 2.63016 R41 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R42 2.04451 0.00000 -0.00002 0.00001 -0.00000 2.04450 R43 2.64297 0.00000 0.00001 0.00000 0.00001 2.64298 R44 2.64468 0.00000 -0.00001 -0.00000 -0.00001 2.64467 R45 2.63387 0.00001 0.00000 0.00000 0.00001 2.63388 R46 2.04130 0.00001 0.00000 0.00001 0.00001 2.04132 R47 2.62481 0.00001 0.00002 0.00001 0.00002 2.62483 R48 2.04859 0.00000 0.00000 0.00000 0.00001 2.04860 R49 2.63003 0.00000 -0.00000 0.00001 0.00000 2.63004 R50 2.04801 0.00000 -0.00000 0.00000 0.00000 2.04801 R51 2.62539 0.00001 0.00003 0.00000 0.00003 2.62542 R52 2.04827 0.00000 0.00000 0.00000 0.00000 2.04828 R53 2.04747 0.00000 0.00001 0.00000 0.00001 2.04748 R54 2.64100 0.00000 -0.00000 0.00000 0.00000 2.64100 R55 2.64539 0.00001 0.00001 0.00002 0.00003 2.64542 R56 2.63065 0.00001 0.00002 0.00000 0.00002 2.63067 R57 2.04293 0.00000 0.00001 -0.00000 0.00001 2.04294 R58 2.62434 0.00001 0.00000 0.00001 0.00001 2.62434 R59 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R60 2.63096 0.00001 0.00001 0.00000 0.00002 2.63097 R61 2.04771 0.00000 0.00000 0.00000 0.00000 2.04772 R62 2.62440 0.00001 0.00000 0.00000 0.00001 2.62441 R63 2.04774 0.00000 -0.00000 0.00000 0.00000 2.04774 R64 2.04417 0.00001 0.00001 0.00000 0.00002 2.04419 A1 1.25903 0.00000 -0.00013 0.00010 -0.00003 1.25899 A2 2.05375 0.00001 0.00053 -0.00015 0.00038 2.05413 A3 1.57089 -0.00000 -0.00003 -0.00002 -0.00005 1.57084 A4 2.21685 0.00000 -0.00035 0.00018 -0.00017 2.21668 A5 1.64778 0.00000 0.00004 0.00003 0.00007 1.64785 A6 2.82660 0.00000 -0.00013 0.00007 -0.00006 2.82654 A7 1.61038 -0.00000 0.00014 -0.00005 0.00010 1.61048 A8 1.68066 -0.00000 -0.00004 -0.00004 -0.00009 1.68057 A9 1.98444 -0.00001 -0.00017 -0.00002 -0.00018 1.98426 A10 1.68698 0.00000 0.00004 -0.00000 0.00004 1.68702 A11 1.82890 0.00002 0.00019 -0.00006 0.00013 1.82903 A12 1.74525 -0.00001 0.00011 -0.00008 0.00004 1.74529 A13 1.87458 -0.00000 0.00010 -0.00001 0.00009 1.87467 A14 1.93925 0.00001 0.00016 0.00000 0.00017 1.93942 A15 1.93163 0.00001 0.00005 0.00002 0.00007 1.93169 A16 2.04289 -0.00001 -0.00025 0.00002 -0.00023 2.04266 A17 1.91785 -0.00000 -0.00012 0.00003 -0.00009 1.91776 A18 1.44451 -0.00002 -0.00013 0.00003 -0.00009 1.44441 A19 2.09261 0.00000 -0.00030 0.00009 -0.00022 2.09239 A20 1.90540 0.00001 0.00004 0.00011 0.00016 1.90556 A21 2.02692 0.00001 0.00016 -0.00009 0.00008 2.02699 A22 1.99549 0.00000 0.00011 -0.00004 0.00006 1.99556 A23 1.94947 -0.00001 0.00007 -0.00007 -0.00000 1.94947 A24 2.20298 -0.00000 0.00005 -0.00004 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3.10075 0.00000 0.00008 0.00000 0.00008 3.10084 D152 -0.04434 0.00000 0.00010 0.00000 0.00010 -0.04424 D153 0.00318 0.00000 -0.00008 0.00007 -0.00001 0.00316 D154 3.14126 0.00000 -0.00007 0.00007 0.00000 3.14127 D155 -3.13580 -0.00000 -0.00005 -0.00002 -0.00007 -3.13587 D156 -0.01443 -0.00000 0.00001 -0.00000 0.00000 -0.01442 D157 -0.03843 -0.00000 0.00012 -0.00009 0.00003 -0.03839 D158 3.08295 0.00000 0.00017 -0.00007 0.00011 3.08305 D159 0.02812 -0.00000 -0.00000 -0.00002 -0.00002 0.02810 D160 -3.12406 -0.00000 -0.00000 -0.00002 -0.00002 -3.12409 D161 -3.11001 -0.00000 -0.00002 -0.00002 -0.00003 -3.11005 D162 0.02100 -0.00000 -0.00002 -0.00002 -0.00004 0.02096 D163 -0.02421 0.00000 0.00005 -0.00003 0.00003 -0.02419 D164 3.12696 0.00000 0.00006 -0.00003 0.00003 3.12699 D165 3.12804 0.00000 0.00006 -0.00002 0.00003 3.12808 D166 -0.00396 0.00000 0.00006 -0.00003 0.00003 -0.00393 D167 -0.01095 0.00000 -0.00002 0.00001 -0.00001 -0.01096 D168 -3.13121 0.00000 -0.00004 0.00002 -0.00002 -3.13122 D169 3.12106 0.00000 -0.00002 0.00001 -0.00000 3.12106 D170 0.00081 -0.00000 -0.00005 0.00003 -0.00002 0.00079 D171 0.04268 0.00000 -0.00007 0.00005 -0.00002 0.04265 D172 -3.07894 -0.00000 -0.00012 0.00003 -0.00010 -3.07903 D173 -3.12013 0.00000 -0.00004 0.00003 -0.00001 -3.12014 D174 0.04144 -0.00000 -0.00010 0.00001 -0.00008 0.04136 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.006135 0.001800 NO RMS Displacement 0.001312 0.001200 NO Predicted change in Energy=-8.244129D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 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 15 0 -0.520059 -0.424671 -0.156635 2 8 0 0.597310 -1.069921 -1.183344 3 6 0 1.722101 -0.128845 -1.152299 4 6 0 1.243479 0.815674 -0.079830 5 6 0 1.158318 2.235632 -0.457278 6 8 0 1.188515 2.680796 -1.586121 7 8 0 0.997887 3.038898 0.633275 8 6 0 0.856334 4.450075 0.361014 9 6 0 0.724926 5.165812 1.688716 10 1 0 -0.156004 4.823832 2.235852 11 1 0 1.604940 4.999534 2.313035 12 1 0 0.623855 6.240396 1.519551 13 1 0 1.730510 4.788825 -0.197624 14 1 0 -0.020169 4.599702 -0.272002 15 1 0 1.730121 0.684493 0.881454 16 1 0 1.754950 0.372160 -2.119733 17 6 0 3.024193 -0.846573 -0.902164 18 6 0 3.121458 -1.912271 -0.006020 19 6 0 4.347603 -2.520062 0.238787 20 6 0 5.495681 -2.069636 -0.406370 21 6 0 5.407239 -1.010500 -1.303329 22 6 0 4.178548 -0.407826 -1.552005 23 1 0 4.113361 0.413261 -2.257693 24 1 0 6.293784 -0.657122 -1.816811 25 1 0 6.450554 -2.544840 -0.215374 26 1 0 4.406673 -3.349496 0.934000 27 1 0 2.232940 -2.276668 0.494747 28 6 0 -1.603176 0.909519 -0.803399 29 6 0 -1.686096 1.039716 -2.191413 30 6 0 -2.480333 2.028408 -2.758202 31 6 0 -3.206351 2.893796 -1.946937 32 6 0 -3.129786 2.766680 -0.564469 33 6 0 -2.328633 1.782938 0.007866 34 1 0 -2.286553 1.697026 1.085532 35 1 0 -3.697539 3.432066 0.075529 36 1 0 -3.828207 3.662695 -2.389622 37 1 0 -2.529589 2.122290 -3.836324 38 1 0 -1.130660 0.366488 -2.833232 39 6 0 -1.703383 -1.858910 -0.542951 40 6 0 -1.304909 -3.048088 -1.161962 41 6 0 -2.216643 -4.076048 -1.395809 42 6 0 -3.545474 -3.937150 -1.016025 43 6 0 -3.958307 -2.759813 -0.399237 44 6 0 -3.046273 -1.737583 -0.168090 45 1 0 -3.396172 -0.830493 0.310128 46 1 0 -4.992759 -2.635128 -0.100560 47 1 0 -4.254769 -4.735427 -1.200932 48 1 0 -1.881927 -4.986161 -1.880441 49 1 0 -0.277185 -3.172777 -1.470356 50 6 0 -0.570120 -0.596116 1.691879 51 6 0 -0.767422 -1.847474 2.282083 52 6 0 -0.757491 -1.988567 3.666971 53 6 0 -0.583824 -0.877471 4.481779 54 6 0 -0.390717 0.374392 3.903931 55 6 0 -0.358624 0.510889 2.522250 56 1 0 -0.149220 1.482090 2.094372 57 1 0 -0.244623 1.246316 4.530538 58 1 0 -0.589563 -0.984957 5.560024 59 1 0 -0.896110 -2.970030 4.104632 60 1 0 -0.933358 -2.719787 1.665428 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1327400 0.1222057 0.0963480 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1127 symmetry adapted cartesian basis functions of A symmetry. There are 1061 symmetry adapted basis functions of A symmetry. 1061 basis functions, 1616 primitive gaussians, 1127 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3622.7425282870 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 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= 1061 RedAO= T EigKep= 1.03D-06 NBF= 1061 NBsUse= 1052 1.00D-06 EigRej= 9.27D-07 NBFU= 1052 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93727/Gau-102735.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000145 -0.000127 -0.000573 Ang= -0.07 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) = -1688.76607506 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0037 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 15 0.000024170 0.000012310 0.000052910 2 8 -0.000017876 -0.000009109 -0.000026711 3 6 0.000013149 -0.000000481 0.000031717 4 6 -0.000022241 0.000001998 -0.000036092 5 6 0.000001487 0.000012303 -0.000018039 6 8 0.000005135 -0.000013950 0.000009393 7 8 -0.000007335 0.000002862 0.000010789 8 6 0.000008818 -0.000008078 -0.000002264 9 6 0.000000794 -0.000001494 0.000001351 10 1 -0.000000738 0.000000382 0.000000570 11 1 0.000000194 0.000000499 0.000000658 12 1 0.000000286 -0.000000013 -0.000000380 13 1 -0.000001566 0.000001017 0.000000813 14 1 -0.000000623 0.000000509 0.000000331 15 1 0.000007711 0.000002032 0.000004239 16 1 -0.000005994 -0.000000487 -0.000000693 17 6 -0.000009692 0.000008748 -0.000009580 18 6 -0.000006523 -0.000004486 -0.000000611 19 6 0.000005826 0.000001239 0.000006912 20 6 -0.000004563 0.000004667 -0.000002961 21 6 -0.000000727 -0.000004237 -0.000002952 22 6 0.000009412 -0.000000315 0.000001090 23 1 -0.000000580 -0.000000359 0.000000277 24 1 -0.000000231 0.000000135 0.000000509 25 1 -0.000000274 0.000000543 0.000000241 26 1 -0.000000736 0.000000579 -0.000000627 27 1 0.000001630 -0.000001758 0.000001185 28 6 0.000003925 0.000000478 -0.000008327 29 6 0.000000930 -0.000003299 0.000003692 30 6 -0.000000376 0.000001451 0.000001754 31 6 -0.000000662 0.000000288 -0.000001618 32 6 -0.000000584 -0.000001466 0.000002026 33 6 0.000002127 -0.000006295 0.000001812 34 1 0.000000318 0.000001961 -0.000000017 35 1 -0.000000038 0.000000250 -0.000000558 36 1 0.000001073 -0.000000448 0.000000338 37 1 -0.000000247 -0.000000270 0.000000651 38 1 -0.000000651 0.000000500 0.000000404 39 6 -0.000005351 -0.000005260 -0.000015115 40 6 0.000001667 0.000000058 0.000000252 41 6 -0.000000654 0.000001838 0.000001727 42 6 0.000001948 -0.000000858 -0.000001565 43 6 -0.000000278 0.000002006 0.000002758 44 6 -0.000002277 0.000000091 -0.000002339 45 1 -0.000000304 0.000000901 0.000001616 46 1 -0.000000232 -0.000000288 -0.000000741 47 1 -0.000000649 -0.000000069 -0.000000457 48 1 -0.000000936 -0.000000105 -0.000000596 49 1 0.000002307 -0.000000302 0.000001404 50 6 -0.000007864 0.000005836 -0.000005585 51 6 0.000001183 0.000001648 -0.000001755 52 6 0.000001219 -0.000000639 -0.000001437 53 6 0.000000203 -0.000000821 0.000000382 54 6 -0.000000896 -0.000000048 -0.000000130 55 6 0.000004370 -0.000001651 -0.000000666 56 1 -0.000000097 -0.000000094 0.000001629 57 1 0.000000812 -0.000000075 -0.000000440 58 1 0.000000127 -0.000000047 -0.000000844 59 1 -0.000000119 0.000000266 -0.000000107 60 1 0.000001094 -0.000000594 -0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052910 RMS 0.000007509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017628 RMS 0.000003245 Search for a local minimum. Step number 13 out of a maximum of 359 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= 2.73D-08 DEPred=-8.24D-08 R=-3.31D-01 Trust test=-3.31D-01 RLast= 6.00D-03 DXMaxT set to 8.64D-02 ITU= -1 -1 0 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00162 0.00255 0.00513 0.00529 0.00572 Eigenvalues --- 0.00783 0.00828 0.01050 0.01124 0.01262 Eigenvalues --- 0.01389 0.01459 0.01493 0.02021 0.02056 Eigenvalues --- 0.02072 0.02084 0.02089 0.02091 0.02097 Eigenvalues --- 0.02104 0.02114 0.02115 0.02120 0.02122 Eigenvalues --- 0.02124 0.02135 0.02137 0.02138 0.02139 Eigenvalues --- 0.02142 0.02143 0.02144 0.02146 0.02148 Eigenvalues --- 0.02148 0.02148 0.02149 0.02150 0.02152 Eigenvalues --- 0.02155 0.02156 0.02157 0.02164 0.02170 Eigenvalues --- 0.02293 0.02731 0.03534 0.04148 0.04370 Eigenvalues --- 0.05112 0.05230 0.05470 0.05614 0.05663 Eigenvalues --- 0.05783 0.06263 0.06992 0.07467 0.08604 Eigenvalues --- 0.09035 0.11268 0.12312 0.12914 0.13633 Eigenvalues --- 0.14387 0.15648 0.15971 0.15996 0.15996 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16004 Eigenvalues --- 0.16014 0.16030 0.16044 0.16082 0.16130 Eigenvalues --- 0.18945 0.19674 0.21892 0.21962 0.21988 Eigenvalues --- 0.21997 0.22000 0.22000 0.22006 0.22011 Eigenvalues --- 0.22039 0.22144 0.22840 0.23157 0.23482 Eigenvalues --- 0.23656 0.24050 0.24291 0.24841 0.25042 Eigenvalues --- 0.25190 0.25330 0.26279 0.27204 0.29799 Eigenvalues --- 0.30489 0.30691 0.31512 0.33716 0.34176 Eigenvalues --- 0.34205 0.34243 0.34250 0.34296 0.34457 Eigenvalues --- 0.34589 0.35021 0.35082 0.35130 0.35145 Eigenvalues --- 0.35152 0.35159 0.35163 0.35171 0.35184 Eigenvalues --- 0.35187 0.35193 0.35201 0.35215 0.35233 Eigenvalues --- 0.35258 0.35278 0.35445 0.35556 0.35590 Eigenvalues --- 0.35723 0.37198 0.39083 0.41585 0.41645 Eigenvalues --- 0.41738 0.41796 0.41853 0.41874 0.41879 Eigenvalues --- 0.42098 0.45149 0.45195 0.45529 0.45655 Eigenvalues --- 0.45733 0.45817 0.45901 0.46156 0.46231 Eigenvalues --- 0.46278 0.46307 0.46375 0.46473 0.46481 Eigenvalues --- 0.46552 0.50567 0.51684 0.96946 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-4.80594010D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.51966 -0.51966 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00069149 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.11604 -0.00002 -0.00012 -0.00003 -0.00015 3.11589 R2 4.07691 -0.00002 -0.00001 -0.00014 -0.00015 4.07676 R3 3.46985 0.00001 0.00001 0.00002 0.00003 3.46988 R4 3.58876 0.00000 0.00008 0.00000 0.00008 3.58883 R5 3.50945 0.00001 -0.00001 0.00004 0.00003 3.50948 R6 2.77201 0.00001 -0.00020 0.00010 -0.00010 2.77191 R7 2.84803 0.00002 0.00001 0.00005 0.00005 2.84808 R8 2.05973 -0.00000 0.00002 -0.00001 0.00001 2.05973 R9 2.84913 -0.00000 0.00006 -0.00003 0.00002 2.84916 R10 2.78117 0.00001 0.00002 0.00002 0.00004 2.78122 R11 2.05111 0.00000 -0.00001 0.00001 0.00000 2.05112 R12 2.29380 0.00002 -0.00003 0.00002 -0.00001 2.29379 R13 2.57744 -0.00001 -0.00001 -0.00002 -0.00003 2.57741 R14 2.72906 0.00001 0.00003 0.00002 0.00004 2.72910 R15 2.86114 -0.00000 -0.00001 0.00000 -0.00001 2.86113 R16 2.06232 -0.00000 0.00000 -0.00000 -0.00000 2.06232 R17 2.06262 -0.00000 -0.00000 -0.00000 -0.00000 2.06262 R18 2.06348 0.00000 -0.00000 0.00000 0.00000 2.06348 R19 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R20 2.06453 0.00000 0.00001 -0.00000 0.00001 2.06454 R21 2.63767 -0.00000 -0.00002 -0.00000 -0.00002 2.63765 R22 2.63705 0.00000 0.00001 0.00001 0.00002 2.63707 R23 2.62718 0.00001 0.00002 0.00000 0.00002 2.62720 R24 2.04668 -0.00000 0.00000 -0.00001 -0.00001 2.04668 R25 2.63018 -0.00000 -0.00000 -0.00001 -0.00001 2.63017 R26 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R27 2.62810 0.00000 0.00002 0.00000 0.00002 2.62812 R28 2.04761 0.00000 0.00000 -0.00000 0.00000 2.04761 R29 2.62851 -0.00000 -0.00000 -0.00001 -0.00001 2.62850 R30 2.04798 0.00000 0.00000 -0.00000 0.00000 2.04798 R31 2.04966 0.00000 0.00001 -0.00000 0.00000 2.04966 R32 2.63914 0.00000 0.00001 0.00000 0.00001 2.63915 R33 2.63703 -0.00000 0.00000 -0.00001 -0.00000 2.63703 R34 2.62500 -0.00000 0.00001 -0.00000 0.00000 2.62500 R35 2.04726 0.00000 0.00001 -0.00000 0.00001 2.04726 R36 2.62811 0.00000 0.00001 -0.00000 0.00001 2.62812 R37 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 R38 2.62749 -0.00000 0.00001 -0.00000 0.00000 2.62749 R39 2.04744 0.00000 0.00000 -0.00000 0.00000 2.04744 R40 2.63016 0.00000 0.00001 -0.00000 0.00001 2.63017 R41 2.04813 0.00000 0.00000 0.00000 0.00000 2.04814 R42 2.04450 0.00000 -0.00000 0.00000 0.00000 2.04451 R43 2.64298 0.00000 0.00001 0.00000 0.00001 2.64299 R44 2.64467 -0.00000 -0.00001 -0.00000 -0.00001 2.64466 R45 2.63388 -0.00000 0.00000 0.00000 0.00000 2.63388 R46 2.04132 0.00000 0.00001 -0.00000 0.00001 2.04132 R47 2.62483 -0.00000 0.00001 -0.00000 0.00001 2.62484 R48 2.04860 0.00000 0.00000 -0.00000 0.00000 2.04860 R49 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63004 R50 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R51 2.62542 0.00000 0.00002 -0.00001 0.00001 2.62543 R52 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R53 2.04748 -0.00000 0.00001 -0.00000 0.00000 2.04749 R54 2.64100 -0.00000 0.00000 -0.00000 -0.00000 2.64100 R55 2.64542 0.00000 0.00001 -0.00000 0.00001 2.64543 R56 2.63067 0.00000 0.00001 -0.00000 0.00001 2.63068 R57 2.04294 -0.00000 0.00000 -0.00000 0.00000 2.04294 R58 2.62434 -0.00000 0.00000 -0.00000 0.00000 2.62434 R59 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R60 2.63097 -0.00000 0.00001 -0.00000 0.00001 2.63098 R61 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 R62 2.62441 0.00000 0.00000 -0.00000 0.00000 2.62441 R63 2.04774 0.00000 0.00000 0.00000 0.00000 2.04775 R64 2.04419 -0.00000 0.00001 -0.00001 0.00000 2.04419 A1 1.25899 0.00001 -0.00002 0.00006 0.00004 1.25903 A2 2.05413 -0.00001 0.00020 -0.00013 0.00007 2.05420 A3 1.57084 -0.00000 -0.00003 0.00002 -0.00001 1.57083 A4 2.21668 0.00001 -0.00009 0.00010 0.00001 2.21669 A5 1.64785 -0.00001 0.00004 -0.00004 -0.00000 1.64785 A6 2.82654 0.00001 -0.00003 0.00007 0.00004 2.82658 A7 1.61048 -0.00000 0.00005 -0.00000 0.00005 1.61053 A8 1.68057 0.00000 -0.00004 0.00001 -0.00004 1.68053 A9 1.98426 0.00000 -0.00010 0.00004 -0.00006 1.98420 A10 1.68702 -0.00000 0.00002 -0.00005 -0.00003 1.68699 A11 1.82903 -0.00000 0.00007 -0.00005 0.00002 1.82906 A12 1.74529 -0.00001 0.00002 -0.00004 -0.00002 1.74527 A13 1.87467 -0.00000 0.00005 -0.00003 0.00002 1.87468 A14 1.93942 0.00000 0.00009 -0.00001 0.00008 1.93950 A15 1.93169 -0.00000 0.00003 -0.00001 0.00002 1.93171 A16 2.04266 0.00000 -0.00012 0.00004 -0.00008 2.04258 A17 1.91776 0.00000 -0.00005 0.00004 -0.00000 1.91775 A18 1.44441 -0.00000 -0.00005 0.00003 -0.00002 1.44439 A19 2.09239 0.00000 -0.00011 0.00009 -0.00002 2.09237 A20 1.90556 0.00000 0.00008 0.00003 0.00011 1.90567 A21 2.02699 -0.00000 0.00004 -0.00005 -0.00001 2.02698 A22 1.99556 0.00000 0.00003 -0.00005 -0.00002 1.99554 A23 1.94947 -0.00000 -0.00000 -0.00003 -0.00003 1.94944 A24 2.20299 0.00000 0.00000 0.00000 0.00000 2.20299 A25 1.94977 0.00000 -0.00005 0.00004 -0.00001 1.94976 A26 2.13002 -0.00000 0.00005 -0.00004 0.00000 2.13002 A27 2.02226 0.00000 -0.00001 0.00001 -0.00001 2.02225 A28 1.88086 -0.00000 0.00001 -0.00001 -0.00000 1.88086 A29 1.89790 -0.00000 -0.00001 -0.00001 -0.00002 1.89788 A30 1.89864 0.00000 -0.00002 -0.00000 -0.00002 1.89862 A31 1.95160 0.00000 -0.00000 0.00001 0.00001 1.95162 A32 1.95420 0.00000 0.00001 0.00000 0.00001 1.95420 A33 1.87950 -0.00000 0.00001 0.00000 0.00002 1.87951 A34 1.94052 -0.00000 0.00002 -0.00001 0.00000 1.94053 A35 1.93855 -0.00000 0.00001 -0.00001 0.00001 1.93856 A36 1.91476 0.00000 -0.00002 0.00002 0.00000 1.91476 A37 1.89238 0.00000 0.00001 -0.00001 0.00000 1.89238 A38 1.88704 -0.00000 -0.00001 0.00000 -0.00001 1.88703 A39 1.88908 -0.00000 -0.00001 0.00001 -0.00001 1.88907 A40 2.12958 0.00001 0.00003 0.00002 0.00005 2.12964 A41 2.08000 -0.00001 -0.00004 -0.00002 -0.00006 2.07994 A42 2.07304 0.00000 0.00001 0.00000 0.00001 2.07304 A43 2.10401 -0.00000 -0.00000 -0.00000 -0.00001 2.10401 A44 2.09044 -0.00000 0.00001 -0.00001 -0.00000 2.09043 A45 2.08867 0.00000 -0.00001 0.00001 0.00001 2.08868 A46 2.09948 0.00000 0.00000 0.00000 0.00001 2.09949 A47 2.08929 -0.00000 -0.00000 -0.00000 -0.00001 2.08928 A48 2.09441 -0.00000 0.00000 -0.00000 0.00000 2.09441 A49 2.08629 -0.00000 -0.00001 0.00000 -0.00001 2.08628 A50 2.09818 0.00000 0.00000 0.00000 0.00000 2.09819 A51 2.09870 -0.00000 0.00000 -0.00000 0.00000 2.09870 A52 2.09608 0.00000 0.00000 0.00000 0.00000 2.09608 A53 2.09657 -0.00000 -0.00000 -0.00000 -0.00000 2.09657 A54 2.09050 -0.00000 -0.00000 -0.00000 -0.00000 2.09050 A55 2.10742 -0.00000 -0.00000 -0.00000 -0.00001 2.10742 A56 2.08435 0.00000 0.00001 -0.00000 0.00001 2.08436 A57 2.09141 0.00000 -0.00001 0.00001 -0.00000 2.09141 A58 2.04075 -0.00001 -0.00000 -0.00003 -0.00003 2.04072 A59 2.16117 0.00001 0.00001 0.00003 0.00004 2.16122 A60 2.08126 -0.00000 -0.00001 0.00000 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-0.01096 D168 -3.13122 0.00000 -0.00001 0.00001 -0.00000 -3.13123 D169 3.12106 0.00000 -0.00000 0.00000 0.00000 3.12106 D170 0.00079 0.00000 -0.00001 0.00001 -0.00000 0.00079 D171 0.04265 0.00000 -0.00001 0.00001 -0.00001 0.04265 D172 -3.07903 0.00000 -0.00005 0.00002 -0.00003 -3.07906 D173 -3.12014 0.00000 -0.00001 0.00000 -0.00000 -3.12014 D174 0.04136 0.00000 -0.00004 0.00002 -0.00002 0.04133 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.004040 0.001800 NO RMS Displacement 0.000691 0.001200 YES Predicted change in Energy=-2.402979D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 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 15 0 -0.520044 -0.424572 -0.156714 2 8 0 0.597027 -1.069826 -1.183622 3 6 0 1.721991 -0.129036 -1.152548 4 6 0 1.243574 0.815521 -0.079982 5 6 0 1.158518 2.235516 -0.457404 6 8 0 1.188722 2.680705 -1.586234 7 8 0 0.998265 3.038765 0.633171 8 6 0 0.856848 4.449986 0.360945 9 6 0 0.725706 5.165718 1.688670 10 1 0 -0.155169 4.823807 2.235938 11 1 0 1.605803 4.999371 2.312853 12 1 0 0.624694 6.240314 1.519530 13 1 0 1.730997 4.788618 -0.197807 14 1 0 -0.019724 4.599708 -0.271950 15 1 0 1.730376 0.684299 0.881218 16 1 0 1.754950 0.372020 -2.119956 17 6 0 3.023986 -0.846965 -0.902405 18 6 0 3.120825 -1.913678 -0.007437 19 6 0 4.346917 -2.521569 0.237461 20 6 0 5.495338 -2.070238 -0.406437 21 6 0 5.407310 -1.010080 -1.302244 22 6 0 4.178695 -0.407301 -1.551014 23 1 0 4.113841 0.414580 -2.255812 24 1 0 6.294129 -0.655988 -1.814761 25 1 0 6.450161 -2.545520 -0.215378 26 1 0 4.405658 -3.351799 0.931754 27 1 0 2.232039 -2.278781 0.492331 28 6 0 -1.603135 0.909864 -0.803050 29 6 0 -1.686341 1.040225 -2.191039 30 6 0 -2.480528 2.029112 -2.757561 31 6 0 -3.206227 2.894543 -1.946047 32 6 0 -3.129377 2.767269 -0.563609 33 6 0 -2.328249 1.783342 0.008455 34 1 0 -2.285950 1.697323 1.086105 35 1 0 -3.696881 3.432680 0.076587 36 1 0 -3.828052 3.663592 -2.388517 37 1 0 -2.530003 2.123105 -3.835664 38 1 0 -1.131170 0.366963 -2.833055 39 6 0 -1.703675 -1.858591 -0.543106 40 6 0 -1.305430 -3.047705 -1.162396 41 6 0 -2.217292 -4.075559 -1.396230 42 6 0 -3.546036 -3.936622 -1.016140 43 6 0 -3.958641 -2.759352 -0.399071 44 6 0 -3.046476 -1.737225 -0.167947 45 1 0 -3.396212 -0.830190 0.310494 46 1 0 -4.993021 -2.634625 -0.100156 47 1 0 -4.255431 -4.734816 -1.201025 48 1 0 -1.882746 -4.985613 -1.881092 49 1 0 -0.277786 -3.172436 -1.471052 50 6 0 -0.569936 -0.596327 1.691790 51 6 0 -0.767495 -1.847702 2.281865 52 6 0 -0.757501 -1.988966 3.666739 53 6 0 -0.583507 -0.878016 4.481675 54 6 0 -0.390142 0.373874 3.903961 55 6 0 -0.358120 0.510527 2.522292 56 1 0 -0.148538 1.481741 2.094526 57 1 0 -0.243793 1.245691 4.530659 58 1 0 -0.589193 -0.985633 5.559909 59 1 0 -0.896327 -2.970455 4.104281 60 1 0 -0.933683 -2.719911 1.665129 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1327420 0.1222124 0.0963453 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1127 symmetry adapted cartesian basis functions of A symmetry. There are 1061 symmetry adapted basis functions of A symmetry. 1061 basis functions, 1616 primitive gaussians, 1127 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3622.7559912599 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 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= 1061 RedAO= T EigKep= 1.03D-06 NBF= 1061 NBsUse= 1052 1.00D-06 EigRej= 9.27D-07 NBFU= 1052 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93727/Gau-102735.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000058 -0.000032 0.000063 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) = -1688.76607512 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0037 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 15 0.000012133 0.000013038 0.000000357 2 8 -0.000029274 -0.000007518 0.000011068 3 6 0.000032253 0.000001498 0.000029767 4 6 -0.000019374 -0.000004852 -0.000029407 5 6 0.000002996 0.000021520 -0.000011874 6 8 0.000001440 -0.000017060 0.000010685 7 8 -0.000001577 -0.000001355 0.000003659 8 6 0.000001633 -0.000001809 0.000002407 9 6 0.000003185 -0.000001737 -0.000001283 10 1 -0.000000653 0.000000463 0.000001063 11 1 -0.000000663 0.000000424 0.000000691 12 1 -0.000001062 0.000000961 0.000000765 13 1 -0.000001664 0.000000251 -0.000000101 14 1 0.000000359 0.000000073 0.000000344 15 1 0.000004828 0.000001758 0.000002396 16 1 -0.000005975 -0.000000375 -0.000002597 17 6 -0.000011572 0.000005527 -0.000011197 18 6 -0.000004876 -0.000001957 0.000000309 19 6 0.000006063 -0.000000698 0.000006788 20 6 -0.000004897 0.000004005 -0.000004142 21 6 -0.000001636 -0.000004869 -0.000003758 22 6 0.000008934 0.000001538 0.000003442 23 1 -0.000001063 0.000000392 -0.000000314 24 1 -0.000000831 0.000000548 -0.000000131 25 1 -0.000000580 -0.000000228 -0.000000279 26 1 -0.000000331 -0.000000161 -0.000000581 27 1 0.000002132 -0.000002726 0.000001530 28 6 0.000005007 -0.000006812 -0.000000046 29 6 -0.000000398 -0.000002684 0.000002963 30 6 -0.000000223 0.000002807 -0.000000894 31 6 -0.000001186 0.000001640 0.000000358 32 6 0.000000385 -0.000000373 0.000003187 33 6 -0.000001683 -0.000005352 -0.000000958 34 1 0.000000424 0.000001190 0.000000894 35 1 -0.000000100 -0.000000044 0.000000487 36 1 0.000000714 0.000000398 0.000000704 37 1 0.000000251 0.000000275 0.000000034 38 1 0.000000071 0.000000742 -0.000001030 39 6 -0.000000113 0.000001650 -0.000007318 40 6 -0.000001858 -0.000001916 0.000002294 41 6 -0.000000315 0.000000445 -0.000001507 42 6 0.000003380 0.000000227 0.000000777 43 6 0.000003608 0.000000603 0.000002233 44 6 -0.000004264 -0.000002163 -0.000003871 45 1 0.000000549 0.000001221 0.000002050 46 1 -0.000000325 0.000000237 0.000000292 47 1 0.000000316 -0.000000300 -0.000000651 48 1 -0.000000612 -0.000000108 -0.000001545 49 1 0.000002369 0.000000111 -0.000001817 50 6 -0.000000724 0.000004934 -0.000008718 51 6 -0.000000369 0.000004034 -0.000000554 52 6 0.000000987 -0.000002523 0.000000212 53 6 0.000001241 -0.000002756 0.000001037 54 6 -0.000002420 0.000000618 0.000000965 55 6 0.000003061 -0.000000702 0.000000103 56 1 -0.000000859 0.000000240 0.000002095 57 1 -0.000000089 0.000000129 -0.000000118 58 1 0.000000038 -0.000000867 -0.000000336 59 1 0.000000972 -0.000000035 -0.000000557 60 1 0.000002232 -0.000001516 -0.000000371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032253 RMS 0.000006136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020417 RMS 0.000002925 Search for a local minimum. Step number 14 out of a maximum of 359 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -5.46D-08 DEPred=-2.40D-08 R= 2.27D+00 Trust test= 2.27D+00 RLast= 3.40D-03 DXMaxT set to 8.64D-02 ITU= 0 -1 -1 0 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00108 0.00252 0.00489 0.00531 0.00577 Eigenvalues --- 0.00758 0.00818 0.01052 0.01123 0.01267 Eigenvalues --- 0.01383 0.01483 0.01499 0.01940 0.02051 Eigenvalues --- 0.02071 0.02085 0.02088 0.02091 0.02097 Eigenvalues --- 0.02103 0.02114 0.02114 0.02120 0.02122 Eigenvalues --- 0.02124 0.02135 0.02137 0.02138 0.02139 Eigenvalues --- 0.02142 0.02143 0.02144 0.02144 0.02148 Eigenvalues --- 0.02148 0.02148 0.02149 0.02150 0.02152 Eigenvalues --- 0.02156 0.02156 0.02156 0.02161 0.02177 Eigenvalues --- 0.02197 0.02599 0.03498 0.03868 0.04305 Eigenvalues --- 0.05132 0.05209 0.05436 0.05620 0.05662 Eigenvalues --- 0.05781 0.06285 0.06956 0.07344 0.08607 Eigenvalues --- 0.09113 0.11275 0.12237 0.12647 0.13633 Eigenvalues --- 0.14573 0.15739 0.15986 0.15995 0.15997 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16009 Eigenvalues --- 0.16015 0.16038 0.16062 0.16105 0.16174 Eigenvalues --- 0.18937 0.19965 0.21911 0.21983 0.21986 Eigenvalues --- 0.21997 0.22000 0.22000 0.22006 0.22013 Eigenvalues --- 0.22039 0.22114 0.22992 0.23436 0.23517 Eigenvalues --- 0.23710 0.24089 0.24306 0.24934 0.25042 Eigenvalues --- 0.25331 0.25617 0.26380 0.27455 0.30319 Eigenvalues --- 0.30571 0.31239 0.31966 0.34083 0.34192 Eigenvalues --- 0.34228 0.34248 0.34272 0.34342 0.34457 Eigenvalues --- 0.34917 0.35080 0.35117 0.35139 0.35146 Eigenvalues --- 0.35154 0.35159 0.35164 0.35173 0.35185 Eigenvalues --- 0.35187 0.35193 0.35201 0.35214 0.35230 Eigenvalues --- 0.35248 0.35327 0.35439 0.35550 0.35714 Eigenvalues --- 0.36320 0.38723 0.39251 0.41592 0.41655 Eigenvalues --- 0.41732 0.41797 0.41856 0.41867 0.41893 Eigenvalues --- 0.42148 0.45146 0.45202 0.45510 0.45627 Eigenvalues --- 0.45761 0.45812 0.45903 0.46151 0.46223 Eigenvalues --- 0.46242 0.46311 0.46370 0.46465 0.46516 Eigenvalues --- 0.46577 0.51417 0.53551 0.96677 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-5.13306112D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.48307 -1.48307 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00103412 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.11589 0.00002 -0.00022 0.00011 -0.00010 3.11579 R2 4.07676 -0.00001 -0.00023 -0.00006 -0.00028 4.07648 R3 3.46988 0.00000 0.00004 0.00000 0.00004 3.46992 R4 3.58883 -0.00000 0.00011 -0.00004 0.00007 3.58891 R5 3.50948 0.00001 0.00004 -0.00000 0.00004 3.50952 R6 2.77191 0.00002 -0.00014 0.00008 -0.00006 2.77185 R7 2.84808 0.00001 0.00008 0.00000 0.00008 2.84817 R8 2.05973 -0.00000 0.00001 -0.00000 0.00001 2.05974 R9 2.84916 -0.00001 0.00004 -0.00003 0.00001 2.84916 R10 2.78122 -0.00000 0.00006 -0.00002 0.00005 2.78126 R11 2.05112 0.00000 0.00000 0.00000 0.00001 2.05112 R12 2.29379 0.00002 -0.00001 0.00002 0.00001 2.29380 R13 2.57741 -0.00000 -0.00004 0.00000 -0.00003 2.57738 R14 2.72910 -0.00000 0.00006 -0.00002 0.00004 2.72914 R15 2.86113 0.00000 -0.00002 0.00001 -0.00001 2.86112 R16 2.06232 -0.00000 -0.00000 -0.00000 -0.00000 2.06232 R17 2.06262 -0.00000 -0.00000 0.00000 -0.00000 2.06262 R18 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R19 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R20 2.06454 -0.00000 0.00001 -0.00001 0.00000 2.06454 R21 2.63765 -0.00000 -0.00003 -0.00000 -0.00003 2.63762 R22 2.63707 0.00000 0.00002 0.00000 0.00003 2.63709 R23 2.62720 0.00000 0.00004 -0.00000 0.00003 2.62724 R24 2.04668 -0.00000 -0.00001 -0.00000 -0.00001 2.04666 R25 2.63017 -0.00001 -0.00002 -0.00001 -0.00003 2.63014 R26 2.04822 -0.00000 0.00000 -0.00000 0.00000 2.04822 R27 2.62812 0.00000 0.00003 -0.00000 0.00003 2.62814 R28 2.04761 -0.00000 0.00000 -0.00000 0.00000 2.04762 R29 2.62850 -0.00001 -0.00001 -0.00001 -0.00002 2.62848 R30 2.04798 -0.00000 0.00000 -0.00000 0.00000 2.04798 R31 2.04966 -0.00000 0.00001 -0.00000 0.00000 2.04967 R32 2.63915 0.00000 0.00002 -0.00001 0.00001 2.63916 R33 2.63703 -0.00000 -0.00000 -0.00000 -0.00001 2.63702 R34 2.62500 -0.00000 0.00000 -0.00000 -0.00000 2.62500 R35 2.04726 -0.00000 0.00001 -0.00000 0.00000 2.04727 R36 2.62812 -0.00000 0.00001 -0.00001 0.00001 2.62813 R37 2.04718 -0.00000 0.00000 -0.00000 0.00000 2.04719 R38 2.62749 -0.00000 0.00000 -0.00000 -0.00000 2.62749 R39 2.04744 -0.00000 0.00000 -0.00000 0.00000 2.04744 R40 2.63017 -0.00000 0.00001 -0.00001 0.00001 2.63017 R41 2.04814 -0.00000 0.00000 -0.00000 0.00000 2.04814 R42 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R43 2.64299 -0.00000 0.00001 -0.00000 0.00001 2.64300 R44 2.64466 -0.00000 -0.00001 0.00000 -0.00001 2.64466 R45 2.63388 -0.00000 0.00001 -0.00000 0.00000 2.63389 R46 2.04132 -0.00000 0.00001 -0.00001 0.00000 2.04133 R47 2.62484 -0.00000 0.00001 -0.00001 0.00000 2.62484 R48 2.04860 -0.00000 0.00000 -0.00000 0.00000 2.04860 R49 2.63004 -0.00000 -0.00000 -0.00000 -0.00000 2.63003 R50 2.04801 -0.00000 0.00000 -0.00000 0.00000 2.04801 R51 2.62543 -0.00000 0.00002 -0.00001 0.00001 2.62544 R52 2.04828 -0.00000 0.00000 -0.00000 0.00000 2.04828 R53 2.04749 -0.00000 0.00000 -0.00000 0.00000 2.04749 R54 2.64100 -0.00000 -0.00001 -0.00000 -0.00001 2.64099 R55 2.64543 -0.00000 0.00002 -0.00001 0.00001 2.64544 R56 2.63068 -0.00000 0.00001 -0.00001 0.00000 2.63068 R57 2.04294 -0.00000 0.00000 -0.00000 0.00000 2.04294 R58 2.62434 -0.00000 0.00000 -0.00000 -0.00000 2.62434 R59 2.04757 -0.00000 0.00000 -0.00000 0.00000 2.04758 R60 2.63098 -0.00000 0.00001 -0.00001 0.00000 2.63098 R61 2.04772 -0.00000 0.00000 -0.00000 0.00000 2.04772 R62 2.62441 -0.00000 0.00001 -0.00000 0.00000 2.62442 R63 2.04775 -0.00000 0.00000 -0.00000 0.00000 2.04775 R64 2.04419 -0.00000 0.00000 -0.00000 0.00000 2.04420 A1 1.25903 0.00001 0.00006 0.00001 0.00007 1.25910 A2 2.05420 -0.00001 0.00010 -0.00009 0.00001 2.05420 A3 1.57083 -0.00000 -0.00001 0.00002 0.00000 1.57083 A4 2.21669 0.00000 0.00002 0.00004 0.00006 2.21675 A5 1.64785 -0.00000 -0.00000 0.00001 0.00001 1.64786 A6 2.82658 0.00001 0.00005 0.00002 0.00007 2.82665 A7 1.61053 -0.00000 0.00007 -0.00005 0.00002 1.61054 A8 1.68053 -0.00000 -0.00006 -0.00001 -0.00006 1.68046 A9 1.98420 0.00000 -0.00009 0.00005 -0.00004 1.98416 A10 1.68699 0.00000 -0.00004 0.00002 -0.00003 1.68697 A11 1.82906 -0.00001 0.00003 -0.00005 -0.00002 1.82904 A12 1.74527 -0.00000 -0.00003 -0.00001 -0.00005 1.74522 A13 1.87468 -0.00000 0.00002 -0.00001 0.00001 1.87469 A14 1.93950 0.00000 0.00012 -0.00002 0.00009 1.93959 A15 1.93171 -0.00000 0.00003 -0.00001 0.00002 1.93173 A16 2.04258 0.00000 -0.00012 0.00003 -0.00009 2.04249 A17 1.91775 0.00000 -0.00001 0.00003 0.00002 1.91777 A18 1.44439 0.00001 -0.00003 0.00004 0.00001 1.44440 A19 2.09237 0.00000 -0.00004 0.00004 0.00000 2.09237 A20 1.90567 0.00000 0.00017 -0.00002 0.00015 1.90582 A21 2.02698 -0.00000 -0.00002 -0.00001 -0.00003 2.02695 A22 1.99554 0.00000 -0.00003 -0.00001 -0.00005 1.99549 A23 1.94944 -0.00000 -0.00004 -0.00002 -0.00006 1.94938 A24 2.20299 -0.00000 0.00001 -0.00001 -0.00001 2.20298 A25 1.94976 0.00000 -0.00001 -0.00001 -0.00002 1.94974 A26 2.13002 0.00000 0.00001 0.00002 0.00003 2.13005 A27 2.02225 0.00000 -0.00001 0.00002 0.00001 2.02226 A28 1.88086 -0.00000 -0.00000 -0.00002 -0.00002 1.88084 A29 1.89788 0.00000 -0.00002 0.00001 -0.00001 1.89787 A30 1.89862 0.00000 -0.00003 0.00001 -0.00002 1.89860 A31 1.95162 0.00000 0.00002 0.00000 0.00002 1.95164 A32 1.95420 0.00000 0.00001 -0.00000 0.00001 1.95421 A33 1.87951 -0.00000 0.00002 -0.00001 0.00002 1.87953 A34 1.94053 -0.00000 0.00000 -0.00001 -0.00000 1.94052 A35 1.93856 -0.00000 0.00001 -0.00001 0.00000 1.93856 A36 1.91476 0.00000 0.00000 0.00000 0.00000 1.91476 A37 1.89238 0.00000 0.00000 -0.00001 -0.00000 1.89238 A38 1.88703 0.00000 -0.00001 0.00001 -0.00000 1.88703 A39 1.88907 0.00000 -0.00001 0.00001 -0.00000 1.88907 A40 2.12964 0.00001 0.00007 0.00001 0.00008 2.12972 A41 2.07994 -0.00001 -0.00009 -0.00001 -0.00010 2.07984 A42 2.07304 0.00000 0.00001 0.00000 0.00001 2.07306 A43 2.10401 -0.00000 -0.00001 -0.00000 -0.00001 2.10399 A44 2.09043 -0.00000 -0.00000 -0.00001 -0.00001 2.09042 A45 2.08868 0.00000 0.00001 0.00001 0.00003 2.08871 A46 2.09949 0.00000 0.00001 0.00000 0.00001 2.09950 A47 2.08928 -0.00000 -0.00001 -0.00000 -0.00001 2.08927 A48 2.09441 -0.00000 0.00000 0.00000 0.00000 2.09442 A49 2.08628 0.00000 -0.00001 0.00000 -0.00001 2.08627 A50 2.09819 0.00000 0.00001 0.00000 0.00001 2.09820 A51 2.09870 -0.00000 0.00000 -0.00000 -0.00000 2.09870 A52 2.09608 0.00000 0.00001 -0.00000 0.00001 2.09609 A53 2.09657 -0.00000 -0.00000 -0.00000 -0.00000 2.09657 A54 2.09050 -0.00000 -0.00001 0.00000 -0.00000 2.09049 A55 2.10742 -0.00000 -0.00001 -0.00000 -0.00001 2.10741 A56 2.08436 -0.00000 0.00001 -0.00001 0.00001 2.08437 A57 2.09141 0.00000 -0.00001 0.00001 0.00000 2.09141 A58 2.04072 -0.00001 -0.00004 0.00000 -0.00004 2.04068 A59 2.16122 0.00000 0.00006 -0.00001 0.00005 2.16126 A60 2.08125 0.00000 -0.00002 0.00001 -0.00001 2.08124 A61 2.10115 -0.00000 0.00002 -0.00001 0.00001 2.10116 A62 2.09489 -0.00000 0.00000 -0.00000 -0.00000 2.09489 A63 2.08714 0.00000 -0.00002 0.00001 -0.00001 2.08713 A64 2.09827 0.00000 -0.00001 0.00000 -0.00000 2.09827 A65 2.08719 -0.00000 0.00000 0.00000 0.00000 2.08719 A66 2.09772 -0.00000 0.00001 -0.00000 0.00000 2.09772 A67 2.08790 0.00000 -0.00001 0.00000 -0.00000 2.08790 A68 2.09773 -0.00000 0.00000 -0.00000 0.00000 2.09773 A69 2.09756 -0.00000 0.00000 -0.00000 0.00000 2.09756 A70 2.10039 0.00000 0.00001 -0.00000 0.00000 2.10040 A71 2.09689 0.00000 0.00000 -0.00000 0.00000 2.09689 A72 2.08590 -0.00000 -0.00001 0.00000 -0.00001 2.08589 A73 2.09737 -0.00000 0.00001 -0.00000 0.00000 2.09737 A74 2.10501 -0.00000 0.00000 -0.00001 -0.00000 2.10501 A75 2.08072 0.00000 -0.00001 0.00001 -0.00000 2.08072 A76 2.15869 -0.00001 -0.00006 0.00002 -0.00004 2.15866 A77 2.06915 0.00000 0.00007 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0.00004 0.00000 0.00004 1.02423 D77 3.13318 -0.00000 0.00005 -0.00002 0.00003 3.13321 D78 -1.06226 -0.00000 0.00004 -0.00001 0.00004 -1.06223 D79 -3.09940 0.00000 0.00009 -0.00001 0.00008 -3.09931 D80 0.05436 0.00000 0.00009 -0.00000 0.00008 0.05444 D81 0.00565 -0.00000 0.00003 -0.00001 0.00002 0.00567 D82 -3.12378 0.00000 0.00002 0.00000 0.00003 -3.12375 D83 3.09491 0.00000 -0.00008 0.00001 -0.00007 3.09485 D84 -0.04573 -0.00000 -0.00009 0.00001 -0.00008 -0.04581 D85 -0.01119 0.00000 -0.00002 0.00001 -0.00002 -0.01120 D86 3.13135 -0.00000 -0.00004 0.00000 -0.00003 3.13132 D87 0.00253 -0.00000 -0.00002 0.00000 -0.00002 0.00252 D88 -3.13680 0.00000 -0.00000 0.00000 0.00000 -3.13680 D89 3.13198 -0.00000 -0.00001 -0.00001 -0.00002 3.13196 D90 -0.00736 -0.00000 0.00000 -0.00001 -0.00000 -0.00737 D91 -0.00528 0.00000 -0.00000 -0.00000 -0.00000 -0.00529 D92 -3.14058 0.00000 0.00001 0.00001 0.00001 -3.14057 D93 3.13405 -0.00000 -0.00002 -0.00000 -0.00002 3.13403 D94 -0.00125 0.00000 -0.00001 0.00000 -0.00001 -0.00125 D95 -0.00022 0.00000 0.00001 0.00000 0.00001 -0.00020 D96 -3.13324 0.00000 0.00002 0.00000 0.00002 -3.13322 D97 3.13508 -0.00000 0.00000 -0.00000 -0.00000 3.13508 D98 0.00205 -0.00000 0.00001 -0.00001 0.00001 0.00206 D99 0.00855 -0.00000 0.00000 -0.00000 -0.00000 0.00855 D100 -3.13399 0.00000 0.00002 -0.00000 0.00001 -3.13398 D101 -3.14157 -0.00000 -0.00001 -0.00000 -0.00001 -3.14158 D102 -0.00093 0.00000 0.00001 0.00000 0.00001 -0.00093 D103 -3.13711 -0.00000 0.00005 -0.00004 0.00001 -3.13710 D104 0.00643 -0.00000 0.00006 -0.00004 0.00002 0.00645 D105 0.00137 0.00000 -0.00003 0.00002 -0.00000 0.00137 D106 -3.13828 0.00000 -0.00001 0.00002 0.00001 -3.13827 D107 -3.13916 0.00000 -0.00002 0.00002 -0.00000 -3.13917 D108 -0.01160 0.00000 -0.00007 0.00006 -0.00001 -0.01161 D109 0.00577 -0.00000 0.00006 -0.00004 0.00001 0.00578 D110 3.13333 0.00000 0.00001 -0.00001 0.00000 3.13333 D111 -0.00599 0.00000 -0.00001 0.00000 -0.00001 -0.00599 D112 3.13397 -0.00000 0.00001 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-0.00003 0.00000 -0.00003 3.13440 D131 -3.12064 -0.00000 0.00012 -0.00008 0.00003 -3.12060 D132 0.02517 -0.00000 0.00011 -0.00008 0.00003 0.02520 D133 0.00050 0.00000 0.00000 0.00001 0.00001 0.00052 D134 -3.13687 -0.00000 -0.00000 0.00001 0.00001 -3.13686 D135 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 D136 3.13803 0.00000 -0.00002 0.00002 -0.00000 3.13803 D137 -3.13487 0.00000 0.00002 -0.00000 0.00002 -3.13485 D138 0.00315 -0.00000 0.00002 -0.00001 0.00001 0.00317 D139 0.00033 -0.00000 0.00001 -0.00001 0.00000 0.00033 D140 3.13815 -0.00000 0.00002 -0.00001 0.00000 3.13815 D141 -3.13767 -0.00000 0.00002 -0.00001 0.00001 -3.13766 D142 0.00015 -0.00000 0.00002 -0.00001 0.00001 0.00016 D143 -0.00024 0.00000 -0.00000 -0.00000 -0.00001 -0.00025 D144 3.13753 0.00000 -0.00001 0.00000 -0.00001 3.13752 D145 -3.13806 0.00000 -0.00001 0.00000 -0.00001 -3.13807 D146 -0.00030 0.00000 -0.00001 0.00001 -0.00001 -0.00030 D147 -0.00018 -0.00000 -0.00000 0.00000 -0.00000 -0.00019 D148 3.13726 0.00000 0.00000 -0.00000 -0.00000 3.13726 D149 -3.13797 -0.00000 0.00000 -0.00001 -0.00000 -3.13797 D150 -0.00053 0.00000 0.00001 -0.00001 0.00000 -0.00053 D151 3.10090 -0.00000 0.00009 -0.00005 0.00004 3.10094 D152 -0.04418 -0.00000 0.00009 -0.00005 0.00004 -0.04414 D153 0.00316 0.00000 -0.00000 0.00003 0.00002 0.00318 D154 3.14127 0.00000 -0.00000 0.00003 0.00003 3.14130 D155 -3.13593 -0.00000 -0.00008 0.00004 -0.00004 -3.13597 D156 -0.01446 -0.00000 -0.00005 0.00003 -0.00002 -0.01448 D157 -0.03838 -0.00000 0.00001 -0.00004 -0.00002 -0.03841 D158 3.08308 -0.00000 0.00004 -0.00004 -0.00000 3.08308 D159 0.02809 -0.00000 -0.00000 -0.00000 -0.00001 0.02808 D160 -3.12409 -0.00000 -0.00000 -0.00000 -0.00000 -3.12409 D161 -3.11005 -0.00000 -0.00001 -0.00000 -0.00001 -3.11006 D162 0.02095 -0.00000 -0.00001 0.00000 -0.00001 0.02095 D163 -0.02418 -0.00000 0.00001 -0.00001 -0.00001 -0.02419 D164 3.12700 -0.00000 0.00001 -0.00001 -0.00000 3.12699 D165 3.12808 -0.00000 0.00000 -0.00002 -0.00001 3.12806 D166 -0.00393 -0.00000 0.00000 -0.00001 -0.00001 -0.00394 D167 -0.01096 0.00000 0.00000 0.00001 0.00001 -0.01095 D168 -3.13123 0.00000 -0.00000 0.00001 0.00001 -3.13122 D169 3.12106 0.00000 0.00000 0.00000 0.00000 3.12106 D170 0.00079 0.00000 -0.00000 0.00001 0.00000 0.00079 D171 0.04265 0.00000 -0.00001 0.00002 0.00001 0.04265 D172 -3.07906 0.00000 -0.00004 0.00003 -0.00001 -3.07908 D173 -3.12014 0.00000 -0.00001 0.00001 0.00001 -3.12014 D174 0.04133 0.00000 -0.00004 0.00002 -0.00001 0.04132 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.006326 0.001800 NO RMS Displacement 0.001034 0.001200 YES Predicted change in Energy=-2.566541D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 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 15 0 -0.520203 -0.424317 -0.156748 2 8 0 0.596270 -1.070091 -1.183892 3 6 0 1.721764 -0.129985 -1.152879 4 6 0 1.243926 0.814799 -0.080192 5 6 0 1.159548 2.234865 -0.457593 6 8 0 1.189895 2.680050 -1.586425 7 8 0 0.999877 3.038155 0.633015 8 6 0 0.859187 4.449484 0.360857 9 6 0 0.728735 5.165225 1.688641 10 1 0 -0.152176 4.823730 2.236112 11 1 0 1.608903 4.998414 2.312602 12 1 0 0.628216 6.239881 1.519573 13 1 0 1.733403 4.787628 -0.198080 14 1 0 -0.017447 4.599694 -0.271835 15 1 0 1.730915 0.683369 0.880890 16 1 0 1.754943 0.371096 -2.120269 17 6 0 3.023413 -0.848558 -0.902761 18 6 0 3.119350 -1.916850 -0.009608 19 6 0 4.345206 -2.525225 0.235374 20 6 0 5.494245 -2.072816 -0.406633 21 6 0 5.407099 -1.011068 -1.300662 22 6 0 4.178758 -0.407796 -1.549522 23 1 0 4.114603 0.415321 -2.252945 24 1 0 6.294414 -0.656121 -1.811731 25 1 0 6.448868 -2.548478 -0.215520 26 1 0 4.403247 -3.356690 0.928249 27 1 0 2.230069 -2.282789 0.488649 28 6 0 -1.602755 0.910730 -0.802792 29 6 0 -1.686205 1.041124 -2.190771 30 6 0 -2.479976 2.030434 -2.757132 31 6 0 -3.205029 2.896269 -1.945465 32 6 0 -3.127936 2.768969 -0.563044 33 6 0 -2.327208 1.784618 0.008857 34 1 0 -2.284713 1.698592 1.086502 35 1 0 -3.694940 3.434688 0.077276 36 1 0 -3.826534 3.665652 -2.387804 37 1 0 -2.529639 2.124438 -3.835227 38 1 0 -1.131552 0.367546 -2.832906 39 6 0 -1.704751 -1.857655 -0.543045 40 6 0 -1.307267 -3.046901 -1.162581 41 6 0 -2.219705 -4.074268 -1.396316 42 6 0 -3.548287 -3.934697 -1.015885 43 6 0 -3.960139 -2.757287 -0.398582 44 6 0 -3.047397 -1.735649 -0.167557 45 1 0 -3.396556 -0.828490 0.311072 46 1 0 -4.994384 -2.632063 -0.099405 47 1 0 -4.258135 -4.732510 -1.200687 48 1 0 -1.885743 -4.984435 -1.881373 49 1 0 -0.279767 -3.172119 -1.471523 50 6 0 -0.569947 -0.596178 1.691771 51 6 0 -0.768192 -1.847439 2.281851 52 6 0 -0.758132 -1.988732 3.666722 53 6 0 -0.583371 -0.877904 4.481661 54 6 0 -0.389298 0.373877 3.903946 55 6 0 -0.357346 0.510529 2.522274 56 1 0 -0.147226 1.481625 2.094502 57 1 0 -0.242340 1.245595 4.530640 58 1 0 -0.589005 -0.985536 5.559894 59 1 0 -0.897502 -2.970148 4.104257 60 1 0 -0.934968 -2.719542 1.665122 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1327473 0.1222170 0.0963431 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1127 symmetry adapted cartesian basis functions of A symmetry. There are 1061 symmetry adapted basis functions of A symmetry. 1061 basis functions, 1616 primitive gaussians, 1127 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3622.7734582606 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 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= 1061 RedAO= T EigKep= 1.03D-06 NBF= 1061 NBsUse= 1052 1.00D-06 EigRej= 9.27D-07 NBFU= 1052 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93727/Gau-102735.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000037 -0.000045 0.000255 Ang= -0.03 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) = -1688.76607523 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0037 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 15 0.000003752 0.000012261 -0.000049417 2 8 -0.000030583 -0.000005844 0.000042649 3 6 0.000035816 0.000003278 0.000015897 4 6 -0.000013764 -0.000010617 -0.000011225 5 6 0.000003719 0.000020720 0.000001799 6 8 -0.000000374 -0.000010056 0.000002471 7 8 0.000004935 -0.000009187 -0.000001797 8 6 -0.000005382 0.000004971 0.000005551 9 6 0.000004786 -0.000002043 -0.000003288 10 1 0.000000000 0.000000019 0.000001522 11 1 -0.000001355 -0.000000304 0.000000732 12 1 -0.000001595 0.000001547 0.000001351 13 1 -0.000000975 -0.000000496 -0.000000671 14 1 0.000001271 -0.000000499 0.000000226 15 1 -0.000001193 0.000001106 0.000000478 16 1 -0.000004607 -0.000000068 -0.000003177 17 6 -0.000009727 0.000002196 -0.000009007 18 6 -0.000002448 0.000000048 0.000000873 19 6 0.000004787 -0.000001532 0.000005025 20 6 -0.000004285 0.000003048 -0.000003753 21 6 -0.000001608 -0.000004559 -0.000003479 22 6 0.000006498 0.000002780 0.000004606 23 1 -0.000001276 0.000001016 -0.000000582 24 1 -0.000001261 0.000000942 -0.000000562 25 1 -0.000000726 -0.000000753 -0.000000675 26 1 0.000000075 -0.000000705 -0.000000471 27 1 0.000001958 -0.000002841 0.000001437 28 6 0.000003548 -0.000011958 0.000009200 29 6 -0.000000636 -0.000000543 0.000001040 30 6 0.000000346 0.000002650 -0.000002676 31 6 -0.000000960 0.000001822 0.000001917 32 6 0.000000200 0.000000720 0.000002492 33 6 -0.000002614 -0.000002297 -0.000002158 34 1 0.000000406 0.000000117 0.000001407 35 1 -0.000000047 -0.000000475 0.000001354 36 1 0.000000275 0.000000951 0.000000937 37 1 0.000000382 0.000000639 -0.000000525 38 1 0.000000708 0.000000878 -0.000001774 39 6 0.000004775 0.000007806 0.000004357 40 6 -0.000003713 -0.000002053 0.000001693 41 6 0.000000002 -0.000000980 -0.000003471 42 6 0.000003102 0.000001107 0.000002550 43 6 0.000005664 -0.000000580 0.000000463 44 6 -0.000004003 -0.000002392 -0.000004885 45 1 0.000000490 0.000001374 0.000001737 46 1 -0.000000195 0.000000522 0.000001056 47 1 0.000001103 -0.000000421 -0.000000689 48 1 -0.000000080 -0.000000129 -0.000001990 49 1 0.000001768 0.000000378 -0.000003413 50 6 0.000005122 0.000002964 -0.000008548 51 6 -0.000001719 0.000003262 0.000000090 52 6 0.000000281 -0.000002852 0.000001395 53 6 0.000001616 -0.000002912 0.000001175 54 6 -0.000002889 0.000000731 0.000001585 55 6 0.000000233 -0.000000943 -0.000000739 56 1 -0.000002301 0.000001681 0.000001018 57 1 -0.000000762 0.000000222 0.000000266 58 1 -0.000000070 -0.000001281 0.000000142 59 1 0.000001758 -0.000000235 -0.000000979 60 1 0.000001771 -0.000002199 -0.000000543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049417 RMS 0.000007209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041369 RMS 0.000003416 Search for a local minimum. Step number 15 out of a maximum of 359 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -1.07D-07 DEPred=-2.57D-08 R= 4.18D+00 Trust test= 4.18D+00 RLast= 5.13D-03 DXMaxT set to 8.64D-02 ITU= 0 0 -1 -1 0 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00081 0.00255 0.00453 0.00531 0.00582 Eigenvalues --- 0.00754 0.00815 0.01051 0.01123 0.01270 Eigenvalues --- 0.01380 0.01485 0.01502 0.01860 0.02046 Eigenvalues --- 0.02071 0.02083 0.02087 0.02090 0.02097 Eigenvalues --- 0.02102 0.02112 0.02114 0.02120 0.02122 Eigenvalues --- 0.02124 0.02127 0.02135 0.02138 0.02138 Eigenvalues --- 0.02139 0.02143 0.02144 0.02144 0.02148 Eigenvalues --- 0.02148 0.02148 0.02149 0.02150 0.02151 Eigenvalues --- 0.02152 0.02156 0.02156 0.02157 0.02172 Eigenvalues --- 0.02184 0.02549 0.03459 0.03765 0.04308 Eigenvalues --- 0.05150 0.05226 0.05462 0.05616 0.05682 Eigenvalues --- 0.05781 0.06291 0.06793 0.07326 0.08587 Eigenvalues --- 0.09087 0.11283 0.12053 0.12924 0.13633 Eigenvalues --- 0.14663 0.15842 0.15974 0.15985 0.15996 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 0.16001 0.16002 0.16006 Eigenvalues --- 0.16013 0.16031 0.16046 0.16064 0.16221 Eigenvalues --- 0.18914 0.20046 0.21919 0.21968 0.21987 Eigenvalues --- 0.21994 0.21999 0.22000 0.22004 0.22011 Eigenvalues --- 0.22040 0.22093 0.22974 0.23442 0.23457 Eigenvalues --- 0.23677 0.24124 0.24447 0.24997 0.25038 Eigenvalues --- 0.25366 0.26154 0.26529 0.27677 0.30169 Eigenvalues --- 0.30578 0.31141 0.31853 0.34128 0.34183 Eigenvalues --- 0.34229 0.34249 0.34275 0.34451 0.34548 Eigenvalues --- 0.34911 0.35057 0.35088 0.35131 0.35145 Eigenvalues --- 0.35153 0.35159 0.35164 0.35174 0.35184 Eigenvalues --- 0.35187 0.35194 0.35202 0.35218 0.35227 Eigenvalues --- 0.35242 0.35361 0.35414 0.35532 0.35717 Eigenvalues --- 0.35952 0.38999 0.40611 0.41612 0.41686 Eigenvalues --- 0.41783 0.41797 0.41850 0.41871 0.41905 Eigenvalues --- 0.42709 0.45148 0.45219 0.45470 0.45629 Eigenvalues --- 0.45789 0.45826 0.45944 0.46156 0.46194 Eigenvalues --- 0.46233 0.46311 0.46370 0.46463 0.46537 Eigenvalues --- 0.46658 0.51368 0.52198 0.95079 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-3.36133776D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.81048 -0.81048 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00087121 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.11579 0.00004 -0.00008 0.00012 0.00004 3.11583 R2 4.07648 -0.00001 -0.00023 -0.00003 -0.00026 4.07622 R3 3.46992 0.00000 0.00003 -0.00000 0.00003 3.46995 R4 3.58891 -0.00001 0.00006 -0.00005 0.00001 3.58892 R5 3.50952 0.00000 0.00003 0.00000 0.00003 3.50955 R6 2.77185 0.00002 -0.00005 0.00007 0.00002 2.77186 R7 2.84817 0.00000 0.00007 -0.00001 0.00006 2.84823 R8 2.05974 -0.00000 0.00000 -0.00001 -0.00000 2.05974 R9 2.84916 -0.00001 0.00001 -0.00002 -0.00001 2.84915 R10 2.78126 -0.00000 0.00004 -0.00001 0.00003 2.78129 R11 2.05112 0.00000 0.00001 0.00000 0.00001 2.05113 R12 2.29380 0.00001 0.00001 0.00001 0.00001 2.29381 R13 2.57738 -0.00000 -0.00003 0.00000 -0.00002 2.57735 R14 2.72914 -0.00001 0.00003 -0.00002 0.00001 2.72915 R15 2.86112 0.00000 -0.00001 0.00001 0.00000 2.86112 R16 2.06232 -0.00000 -0.00000 -0.00000 -0.00000 2.06231 R17 2.06262 -0.00000 -0.00000 0.00000 -0.00000 2.06262 R18 2.06348 -0.00000 0.00000 -0.00000 0.00000 2.06348 R19 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R20 2.06454 -0.00000 0.00000 -0.00001 -0.00000 2.06454 R21 2.63762 -0.00000 -0.00003 -0.00000 -0.00003 2.63759 R22 2.63709 0.00000 0.00002 0.00000 0.00003 2.63712 R23 2.62724 -0.00000 0.00003 -0.00000 0.00002 2.62726 R24 2.04666 -0.00000 -0.00001 -0.00001 -0.00002 2.04665 R25 2.63014 -0.00001 -0.00002 -0.00001 -0.00003 2.63011 R26 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R27 2.62814 0.00000 0.00002 -0.00000 0.00002 2.62816 R28 2.04762 -0.00000 0.00000 -0.00000 -0.00000 2.04761 R29 2.62848 -0.00001 -0.00002 -0.00001 -0.00003 2.62845 R30 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R31 2.04967 -0.00000 0.00000 -0.00000 0.00000 2.04967 R32 2.63916 -0.00000 0.00001 -0.00001 0.00000 2.63917 R33 2.63702 -0.00000 -0.00000 -0.00000 -0.00001 2.63702 R34 2.62500 -0.00000 -0.00000 -0.00000 -0.00001 2.62500 R35 2.04727 -0.00000 0.00000 -0.00000 -0.00000 2.04727 R36 2.62813 -0.00000 0.00001 -0.00001 -0.00000 2.62813 R37 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 R38 2.62749 -0.00000 -0.00000 -0.00000 -0.00001 2.62749 R39 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R40 2.63017 -0.00000 0.00000 -0.00001 -0.00000 2.63017 R41 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R42 2.04451 -0.00000 0.00000 -0.00000 0.00000 2.04451 R43 2.64300 -0.00000 0.00001 -0.00001 0.00000 2.64300 R44 2.64466 -0.00000 -0.00001 0.00000 -0.00000 2.64465 R45 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63388 R46 2.04133 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R47 2.62484 -0.00000 0.00000 -0.00001 -0.00000 2.62484 R48 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R49 2.63003 -0.00000 -0.00000 -0.00000 -0.00000 2.63003 R50 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R51 2.62544 -0.00001 0.00000 -0.00001 -0.00001 2.62543 R52 2.04828 -0.00000 0.00000 -0.00000 -0.00000 2.04828 R53 2.04749 -0.00000 0.00000 -0.00000 -0.00000 2.04748 R54 2.64099 -0.00000 -0.00001 -0.00000 -0.00001 2.64098 R55 2.64544 -0.00000 0.00001 -0.00001 -0.00000 2.64544 R56 2.63068 -0.00000 0.00000 -0.00001 -0.00001 2.63068 R57 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R58 2.62434 -0.00000 -0.00000 -0.00000 -0.00000 2.62434 R59 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R60 2.63098 -0.00000 0.00000 -0.00001 -0.00000 2.63097 R61 2.04772 -0.00000 0.00000 -0.00000 -0.00000 2.04772 R62 2.62442 -0.00000 0.00000 -0.00000 -0.00000 2.62441 R63 2.04775 -0.00000 0.00000 -0.00000 -0.00000 2.04775 R64 2.04420 -0.00000 0.00000 -0.00001 -0.00001 2.04419 A1 1.25910 0.00000 0.00005 0.00001 0.00006 1.25916 A2 2.05420 -0.00001 0.00000 -0.00008 -0.00008 2.05413 A3 1.57083 -0.00000 0.00000 -0.00001 -0.00001 1.57083 A4 2.21675 0.00000 0.00005 0.00003 0.00007 2.21682 A5 1.64786 -0.00000 0.00001 -0.00001 -0.00000 1.64786 A6 2.82665 0.00000 0.00006 -0.00001 0.00005 2.82670 A7 1.61054 0.00000 0.00001 -0.00000 0.00001 1.61055 A8 1.68046 0.00000 -0.00005 0.00001 -0.00004 1.68043 A9 1.98416 0.00000 -0.00003 0.00005 0.00002 1.98418 A10 1.68697 -0.00000 -0.00002 -0.00001 -0.00003 1.68694 A11 1.82904 -0.00001 -0.00001 -0.00005 -0.00006 1.82898 A12 1.74522 0.00000 -0.00004 0.00000 -0.00004 1.74519 A13 1.87469 -0.00000 0.00001 -0.00002 -0.00001 1.87468 A14 1.93959 -0.00000 0.00007 -0.00002 0.00006 1.93964 A15 1.93173 -0.00000 0.00002 -0.00002 -0.00000 1.93173 A16 2.04249 0.00000 -0.00007 0.00003 -0.00004 2.04245 A17 1.91777 0.00000 0.00002 0.00002 0.00004 1.91781 A18 1.44440 0.00001 0.00001 0.00003 0.00004 1.44444 A19 2.09237 0.00000 0.00000 0.00005 0.00005 2.09242 A20 1.90582 -0.00000 0.00012 -0.00005 0.00007 1.90589 A21 2.02695 -0.00001 -0.00002 -0.00002 -0.00004 2.02691 A22 1.99549 -0.00000 -0.00004 -0.00001 -0.00005 1.99544 A23 1.94938 0.00000 -0.00005 0.00000 -0.00004 1.94934 A24 2.20298 -0.00000 -0.00000 -0.00000 -0.00001 2.20298 A25 1.94974 0.00001 -0.00001 0.00003 0.00001 1.94976 A26 2.13005 -0.00000 0.00002 -0.00003 -0.00000 2.13005 A27 2.02226 0.00000 0.00001 0.00000 0.00001 2.02227 A28 1.88084 -0.00000 -0.00001 0.00000 -0.00001 1.88083 A29 1.89787 0.00000 -0.00001 0.00001 -0.00001 1.89786 A30 1.89860 0.00000 -0.00002 0.00001 -0.00000 1.89860 A31 1.95164 0.00000 0.00002 -0.00000 0.00001 1.95165 A32 1.95421 -0.00000 0.00001 -0.00001 0.00000 1.95422 A33 1.87953 -0.00000 0.00001 -0.00001 0.00000 1.87953 A34 1.94052 -0.00000 -0.00000 -0.00001 -0.00001 1.94051 A35 1.93856 -0.00000 0.00000 -0.00001 -0.00001 1.93856 A36 1.91476 0.00000 0.00000 0.00001 0.00001 1.91478 A37 1.89238 0.00000 -0.00000 -0.00000 -0.00001 1.89237 A38 1.88703 0.00000 -0.00000 0.00001 0.00000 1.88704 A39 1.88907 0.00000 -0.00000 0.00001 0.00001 1.88908 A40 2.12972 0.00000 0.00007 0.00000 0.00007 2.12979 A41 2.07984 -0.00000 -0.00008 -0.00000 -0.00008 2.07976 A42 2.07306 0.00000 0.00001 -0.00000 0.00001 2.07307 A43 2.10399 -0.00000 -0.00001 -0.00000 -0.00001 2.10398 A44 2.09042 -0.00000 -0.00001 -0.00001 -0.00002 2.09040 A45 2.08871 0.00000 0.00002 0.00001 0.00003 2.08874 A46 2.09950 0.00000 0.00001 0.00000 0.00001 2.09951 A47 2.08927 -0.00000 -0.00001 -0.00000 -0.00001 2.08925 A48 2.09442 -0.00000 0.00000 -0.00000 0.00000 2.09442 A49 2.08627 0.00000 -0.00001 0.00000 -0.00001 2.08627 A50 2.09820 0.00000 0.00001 0.00000 0.00001 2.09820 A51 2.09870 -0.00000 -0.00000 -0.00000 -0.00000 2.09870 A52 2.09609 0.00000 0.00001 -0.00000 0.00000 2.09609 A53 2.09657 -0.00000 -0.00000 -0.00000 -0.00000 2.09657 A54 2.09049 0.00000 -0.00000 0.00000 -0.00000 2.09049 A55 2.10741 -0.00000 -0.00001 0.00000 -0.00001 2.10740 A56 2.08437 -0.00000 0.00001 -0.00001 0.00000 2.08437 A57 2.09141 0.00000 0.00000 0.00001 0.00001 2.09141 A58 2.04068 0.00000 -0.00003 0.00001 -0.00002 2.04066 A59 2.16126 -0.00000 0.00004 -0.00002 0.00002 2.16128 A60 2.08124 0.00000 -0.00001 0.00001 0.00000 2.08124 A61 2.10116 -0.00000 0.00001 -0.00001 -0.00000 2.10116 A62 2.09489 -0.00000 -0.00000 -0.00000 -0.00000 2.09489 A63 2.08713 0.00000 -0.00001 0.00001 0.00001 2.08714 A64 2.09827 0.00000 -0.00000 0.00000 0.00000 2.09827 A65 2.08719 0.00000 0.00000 0.00000 0.00000 2.08719 A66 2.09772 -0.00000 0.00000 -0.00000 -0.00000 2.09772 A67 2.08790 0.00000 -0.00000 0.00000 0.00000 2.08790 A68 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A69 2.09756 -0.00000 0.00000 -0.00000 -0.00000 2.09756 A70 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A71 2.09689 -0.00000 0.00000 -0.00000 0.00000 2.09689 A72 2.08589 0.00000 -0.00001 0.00000 -0.00000 2.08589 A73 2.09737 -0.00000 0.00000 -0.00000 -0.00000 2.09737 A74 2.10501 -0.00000 -0.00000 -0.00000 -0.00001 2.10500 A75 2.08072 0.00000 -0.00000 0.00001 0.00001 2.08073 A76 2.15866 0.00000 -0.00003 0.00002 -0.00001 2.15864 A77 2.06919 -0.00000 0.00003 -0.00002 0.00001 2.06920 A78 2.05514 0.00000 -0.00000 0.00001 0.00000 2.05515 A79 2.11180 -0.00000 0.00001 -0.00001 0.00000 2.11180 A80 2.08930 -0.00000 0.00000 -0.00002 -0.00001 2.08929 A81 2.08207 0.00000 -0.00001 0.00002 0.00001 2.08208 A82 2.10153 -0.00000 -0.00001 -0.00000 -0.00001 2.10153 A83 2.08543 0.00000 0.00001 0.00000 0.00001 2.08544 A84 2.09621 -0.00000 0.00000 -0.00000 -0.00000 2.09621 A85 2.08236 0.00000 -0.00000 0.00001 0.00000 2.08236 A86 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A87 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A88 2.09606 -0.00000 0.00000 -0.00000 0.00000 2.09606 A89 2.09732 -0.00000 0.00000 -0.00001 -0.00001 2.09731 A90 2.08980 0.00000 -0.00000 0.00001 0.00000 2.08980 A91 2.11948 -0.00000 -0.00000 -0.00001 -0.00001 2.11947 A92 2.09518 -0.00000 -0.00000 -0.00000 -0.00001 2.09518 A93 2.06852 0.00000 0.00000 0.00001 0.00001 2.06853 A94 2.10240 -0.00001 0.00005 -0.00004 0.00001 2.10240 A95 2.10979 0.00001 -0.00004 0.00003 -0.00001 2.10978 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1.02423 0.00000 0.00003 -0.00000 0.00003 1.02425 D77 3.13321 -0.00000 0.00003 -0.00002 0.00001 3.13322 D78 -1.06223 0.00000 0.00003 -0.00001 0.00002 -1.06220 D79 -3.09931 -0.00000 0.00007 -0.00001 0.00005 -3.09926 D80 0.05444 0.00000 0.00007 -0.00000 0.00006 0.05451 D81 0.00567 -0.00000 0.00002 -0.00001 0.00001 0.00569 D82 -3.12375 0.00000 0.00002 0.00000 0.00002 -3.12373 D83 3.09485 0.00000 -0.00005 0.00001 -0.00004 3.09481 D84 -0.04581 0.00000 -0.00007 0.00001 -0.00006 -0.04587 D85 -0.01120 0.00000 -0.00001 0.00001 -0.00001 -0.01121 D86 3.13132 -0.00000 -0.00003 0.00000 -0.00002 3.13130 D87 0.00252 0.00000 -0.00001 0.00000 -0.00001 0.00251 D88 -3.13680 0.00000 0.00000 0.00000 0.00000 -3.13680 D89 3.13196 -0.00000 -0.00002 -0.00001 -0.00002 3.13193 D90 -0.00737 -0.00000 -0.00000 -0.00001 -0.00001 -0.00737 D91 -0.00529 0.00000 -0.00000 0.00000 0.00000 -0.00528 D92 -3.14057 0.00000 0.00001 0.00000 0.00001 -3.14055 D93 3.13403 -0.00000 -0.00002 0.00000 -0.00001 3.13402 D94 -0.00125 0.00000 -0.00000 0.00000 -0.00000 -0.00125 D95 -0.00020 -0.00000 0.00001 -0.00000 0.00001 -0.00020 D96 -3.13322 0.00000 0.00002 -0.00000 0.00001 -3.13321 D97 3.13508 -0.00000 -0.00000 -0.00000 -0.00001 3.13507 D98 0.00206 -0.00000 0.00001 -0.00000 0.00000 0.00206 D99 0.00855 -0.00000 -0.00000 -0.00000 -0.00000 0.00855 D100 -3.13398 0.00000 0.00001 -0.00000 0.00001 -3.13397 D101 -3.14158 -0.00000 -0.00001 -0.00000 -0.00001 3.14159 D102 -0.00093 0.00000 0.00000 -0.00000 0.00000 -0.00092 D103 -3.13710 -0.00000 0.00001 -0.00003 -0.00002 -3.13712 D104 0.00645 -0.00000 0.00002 -0.00003 -0.00002 0.00643 D105 0.00137 0.00000 -0.00000 0.00000 -0.00000 0.00137 D106 -3.13827 0.00000 0.00000 -0.00000 0.00000 -3.13827 D107 -3.13917 0.00000 -0.00000 0.00003 0.00003 -3.13914 D108 -0.01161 0.00000 -0.00001 0.00004 0.00003 -0.01158 D109 0.00578 -0.00000 0.00001 -0.00001 0.00000 0.00578 D110 3.13333 0.00000 0.00000 0.00000 0.00001 3.13334 D111 -0.00599 0.00000 -0.00001 0.00000 -0.00000 -0.00600 D112 3.13397 -0.00000 -0.00000 -0.00000 -0.00000 3.13397 D113 3.13365 0.00000 -0.00001 0.00000 -0.00001 3.13365 D114 -0.00957 -0.00000 -0.00001 0.00000 -0.00001 -0.00957 D115 0.00344 -0.00000 0.00001 -0.00000 0.00000 0.00344 D116 -3.13809 -0.00000 0.00000 -0.00001 -0.00001 -3.13809 D117 -3.13652 0.00000 0.00000 0.00000 0.00000 -3.13651 D118 0.00514 -0.00000 -0.00000 -0.00000 -0.00001 0.00514 D119 0.00373 -0.00000 0.00000 -0.00000 -0.00000 0.00373 D120 -3.13399 -0.00000 0.00001 -0.00000 0.00000 -3.13399 D121 -3.13793 0.00000 0.00001 0.00000 0.00001 -3.13792 D122 0.00753 0.00000 0.00001 0.00000 0.00001 0.00754 D123 -0.00837 0.00000 -0.00001 0.00001 -0.00000 -0.00837 D124 -3.13612 0.00000 -0.00000 -0.00000 -0.00001 -3.13612 D125 3.12938 0.00000 -0.00001 0.00001 -0.00000 3.12937 D126 0.00163 -0.00000 -0.00001 -0.00000 -0.00001 0.00162 D127 3.11955 0.00000 -0.00003 0.00006 0.00004 3.11959 D128 -0.02880 0.00000 -0.00004 0.00007 0.00003 -0.02877 D129 -0.00043 0.00000 -0.00001 0.00001 -0.00001 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-0.00000 -0.00019 D148 3.13726 0.00000 -0.00000 0.00001 0.00001 3.13726 D149 -3.13797 -0.00000 -0.00000 -0.00000 -0.00000 -3.13797 D150 -0.00053 0.00000 0.00000 0.00000 0.00001 -0.00052 D151 3.10094 -0.00000 0.00003 -0.00004 -0.00000 3.10094 D152 -0.04414 -0.00000 0.00004 -0.00004 -0.00000 -0.04414 D153 0.00318 -0.00000 0.00002 -0.00001 0.00001 0.00320 D154 3.14130 -0.00000 0.00002 -0.00001 0.00002 3.14131 D155 -3.13597 0.00000 -0.00003 0.00003 -0.00000 -3.13597 D156 -0.01448 0.00000 -0.00002 0.00001 -0.00000 -0.01449 D157 -0.03841 -0.00000 -0.00002 0.00000 -0.00002 -0.03843 D158 3.08308 -0.00000 -0.00000 -0.00002 -0.00002 3.08306 D159 0.02808 0.00000 -0.00001 0.00001 -0.00000 0.02808 D160 -3.12409 0.00000 -0.00000 0.00001 0.00001 -3.12408 D161 -3.11006 0.00000 -0.00001 0.00001 -0.00000 -3.11007 D162 0.02095 0.00000 -0.00000 0.00001 0.00000 0.02095 D163 -0.02419 -0.00000 -0.00001 -0.00000 -0.00001 -0.02420 D164 3.12699 -0.00000 -0.00000 -0.00001 -0.00001 3.12699 D165 3.12806 -0.00000 -0.00001 -0.00000 -0.00002 3.12805 D166 -0.00394 -0.00000 -0.00001 -0.00001 -0.00001 -0.00395 D167 -0.01095 -0.00000 0.00001 -0.00000 0.00001 -0.01095 D168 -3.13122 0.00000 0.00001 0.00000 0.00001 -3.13121 D169 3.12106 0.00000 0.00000 0.00000 0.00000 3.12106 D170 0.00079 0.00000 0.00000 0.00001 0.00001 0.00080 D171 0.04265 0.00000 0.00001 0.00000 0.00001 0.04266 D172 -3.07908 0.00000 -0.00001 0.00002 0.00001 -3.07906 D173 -3.12014 -0.00000 0.00001 -0.00000 0.00000 -3.12013 D174 0.04132 0.00000 -0.00001 0.00002 0.00001 0.04133 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.005314 0.001800 NO RMS Displacement 0.000871 0.001200 YES Predicted change in Energy=-1.680675D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 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 15 0 -0.520523 -0.423956 -0.156715 2 8 0 0.595332 -1.070614 -1.184005 3 6 0 1.721548 -0.131359 -1.153032 4 6 0 1.244439 0.813743 -0.080255 5 6 0 1.161182 2.233900 -0.457618 6 8 0 1.191822 2.679086 -1.586450 7 8 0 1.002271 3.037300 0.633004 8 6 0 0.862754 4.448761 0.360892 9 6 0 0.733103 5.164572 1.688717 10 1 0 -0.148006 4.823780 2.236308 11 1 0 1.613225 4.996998 2.312538 12 1 0 0.633449 6.239315 1.519709 13 1 0 1.737181 4.786157 -0.198162 14 1 0 -0.013842 4.599733 -0.271670 15 1 0 1.731473 0.681935 0.880757 16 1 0 1.755023 0.369737 -2.120404 17 6 0 3.022693 -0.850844 -0.902960 18 6 0 3.117584 -1.920477 -0.011325 19 6 0 4.343065 -2.529623 0.233691 20 6 0 5.492733 -2.076663 -0.406767 21 6 0 5.406619 -1.013563 -1.299305 22 6 0 4.178685 -0.409511 -1.548203 23 1 0 4.115333 0.414655 -2.250470 24 1 0 6.294440 -0.658172 -1.809184 25 1 0 6.447051 -2.552930 -0.215641 26 1 0 4.400293 -3.362134 0.925376 27 1 0 2.227788 -2.286841 0.485683 28 6 0 -1.602085 0.911905 -0.802779 29 6 0 -1.685482 1.042273 -2.190765 30 6 0 -2.478529 2.032140 -2.757160 31 6 0 -3.202910 2.898565 -1.945524 32 6 0 -3.125866 2.771297 -0.563100 33 6 0 -2.325855 1.786384 0.008836 34 1 0 -2.283380 1.700394 1.086486 35 1 0 -3.692353 3.437477 0.077197 36 1 0 -3.823848 3.668390 -2.387891 37 1 0 -2.528157 2.126117 -3.835259 38 1 0 -1.131357 0.368235 -2.832872 39 6 0 -1.706248 -1.856357 -0.542906 40 6 0 -1.309809 -3.045791 -1.162749 41 6 0 -2.223071 -4.072435 -1.396437 42 6 0 -3.551450 -3.931930 -1.015652 43 6 0 -3.962268 -2.754321 -0.398043 44 6 0 -3.048709 -1.733406 -0.167066 45 1 0 -3.397060 -0.826070 0.311814 46 1 0 -4.996345 -2.628380 -0.098588 47 1 0 -4.261945 -4.729175 -1.200418 48 1 0 -1.889919 -4.982769 -1.881737 49 1 0 -0.282479 -3.171709 -1.471971 50 6 0 -0.570336 -0.595765 1.691824 51 6 0 -0.769475 -1.846869 2.281927 52 6 0 -0.759472 -1.988147 3.666798 53 6 0 -0.583871 -0.877433 4.481709 54 6 0 -0.388891 0.374193 3.903970 55 6 0 -0.356881 0.510799 2.522296 56 1 0 -0.146047 1.481725 2.094495 57 1 0 -0.241267 1.245810 4.530648 58 1 0 -0.589554 -0.985042 5.559944 59 1 0 -0.899538 -2.969452 4.104357 60 1 0 -0.936906 -2.718851 1.665208 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1327511 0.1222171 0.0963421 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1127 symmetry adapted cartesian basis functions of A symmetry. There are 1061 symmetry adapted basis functions of A symmetry. 1061 basis functions, 1616 primitive gaussians, 1127 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3622.7780182683 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 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= 1061 RedAO= T EigKep= 1.03D-06 NBF= 1061 NBsUse= 1052 1.00D-06 EigRej= 9.26D-07 NBFU= 1052 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93727/Gau-102735.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000017 -0.000015 0.000376 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) = -1688.76607534 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0037 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 15 0.000002971 0.000007521 -0.000056658 2 8 -0.000011640 -0.000003347 0.000042000 3 6 0.000017228 0.000001931 -0.000000404 4 6 -0.000008646 -0.000009534 0.000004999 5 6 0.000006331 0.000006703 0.000007479 6 8 -0.000002821 0.000000810 -0.000002345 7 8 0.000005238 -0.000007969 -0.000004046 8 6 -0.000006668 0.000006547 0.000004713 9 6 0.000002880 -0.000000725 -0.000002444 10 1 0.000000574 -0.000000377 0.000000940 11 1 -0.000000830 -0.000000579 0.000000505 12 1 -0.000001030 0.000000789 0.000001496 13 1 0.000000006 -0.000000875 -0.000000301 14 1 0.000001141 -0.000000560 0.000000370 15 1 -0.000004849 0.000000856 -0.000001214 16 1 -0.000001696 0.000000087 -0.000001299 17 6 -0.000004410 0.000001126 -0.000004065 18 6 -0.000000368 0.000000060 0.000000779 19 6 0.000002206 -0.000000605 0.000002392 20 6 -0.000002557 0.000002218 -0.000002030 21 6 -0.000000817 -0.000003173 -0.000001864 22 6 0.000003021 0.000002256 0.000003291 23 1 -0.000000857 0.000000820 -0.000000264 24 1 -0.000001007 0.000000912 -0.000000348 25 1 -0.000000574 -0.000000427 -0.000000515 26 1 0.000000029 -0.000000428 -0.000000364 27 1 0.000000601 -0.000001574 0.000000517 28 6 -0.000000505 -0.000009403 0.000012051 29 6 -0.000000726 0.000001368 -0.000000482 30 6 0.000000577 0.000000795 -0.000002274 31 6 -0.000000210 0.000000677 0.000002069 32 6 0.000000404 0.000001052 0.000000431 33 6 -0.000002591 0.000001190 -0.000001983 34 1 0.000000437 -0.000000728 0.000000759 35 1 0.000000227 -0.000000703 0.000001214 36 1 -0.000000163 0.000000589 0.000000726 37 1 0.000000224 0.000000415 -0.000000361 38 1 0.000000632 0.000000487 -0.000001190 39 6 0.000004692 0.000010332 0.000010307 40 6 -0.000003088 -0.000001711 0.000000494 41 6 -0.000000762 -0.000001699 -0.000003513 42 6 0.000000774 0.000001427 0.000002838 43 6 0.000004659 -0.000001778 -0.000001974 44 6 -0.000002098 -0.000002099 -0.000002507 45 1 0.000000844 0.000000502 -0.000000182 46 1 -0.000000062 0.000000326 0.000000667 47 1 0.000000897 -0.000000212 -0.000000710 48 1 0.000000173 0.000000168 -0.000001319 49 1 -0.000000320 0.000000735 -0.000003332 50 6 0.000006224 -0.000000920 -0.000005713 51 6 -0.000001509 0.000001537 0.000001128 52 6 -0.000000684 -0.000001728 0.000001597 53 6 0.000001494 -0.000001597 0.000000086 54 6 -0.000001033 0.000000740 0.000000724 55 6 -0.000002116 -0.000000746 0.000000295 56 1 -0.000001200 0.000001047 -0.000000072 57 1 -0.000000578 -0.000000030 0.000000198 58 1 0.000000121 -0.000000933 0.000000131 59 1 0.000001348 -0.000000223 -0.000000942 60 1 0.000000466 -0.000001340 -0.000000480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056658 RMS 0.000006201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038099 RMS 0.000002893 Search for a local minimum. Step number 16 out of a maximum of 359 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.17D-07 DEPred=-1.68D-08 R= 6.96D+00 Trust test= 6.96D+00 RLast= 4.27D-03 DXMaxT set to 8.64D-02 ITU= 0 0 0 -1 -1 0 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00072 0.00254 0.00428 0.00531 0.00582 Eigenvalues --- 0.00752 0.00815 0.01053 0.01123 0.01277 Eigenvalues --- 0.01378 0.01485 0.01501 0.01812 0.02043 Eigenvalues --- 0.02070 0.02078 0.02087 0.02089 0.02097 Eigenvalues --- 0.02101 0.02107 0.02114 0.02118 0.02120 Eigenvalues --- 0.02123 0.02125 0.02135 0.02138 0.02138 Eigenvalues --- 0.02139 0.02143 0.02144 0.02144 0.02147 Eigenvalues --- 0.02148 0.02148 0.02149 0.02150 0.02150 Eigenvalues --- 0.02152 0.02156 0.02156 0.02158 0.02172 Eigenvalues --- 0.02186 0.02522 0.03388 0.03749 0.04313 Eigenvalues --- 0.05160 0.05235 0.05486 0.05605 0.05685 Eigenvalues --- 0.05782 0.06292 0.06795 0.07283 0.08576 Eigenvalues --- 0.09009 0.11280 0.11893 0.13075 0.13630 Eigenvalues --- 0.14570 0.15773 0.15883 0.15984 0.15994 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 0.16001 0.16006 Eigenvalues --- 0.16016 0.16024 0.16045 0.16072 0.16227 Eigenvalues --- 0.18927 0.19909 0.21903 0.21940 0.21987 Eigenvalues --- 0.21992 0.21999 0.22000 0.22003 0.22012 Eigenvalues --- 0.22041 0.22085 0.22885 0.23268 0.23460 Eigenvalues --- 0.23660 0.24158 0.24478 0.25019 0.25049 Eigenvalues --- 0.25400 0.25665 0.26533 0.28311 0.29042 Eigenvalues --- 0.30555 0.30686 0.31564 0.33997 0.34173 Eigenvalues --- 0.34220 0.34249 0.34266 0.34334 0.34462 Eigenvalues --- 0.34728 0.35080 0.35090 0.35130 0.35145 Eigenvalues --- 0.35153 0.35159 0.35164 0.35172 0.35184 Eigenvalues --- 0.35187 0.35193 0.35202 0.35218 0.35230 Eigenvalues --- 0.35242 0.35326 0.35445 0.35509 0.35606 Eigenvalues --- 0.35761 0.38866 0.39678 0.41604 0.41676 Eigenvalues --- 0.41764 0.41800 0.41848 0.41883 0.41916 Eigenvalues --- 0.42557 0.45145 0.45227 0.45360 0.45579 Eigenvalues --- 0.45751 0.45828 0.45925 0.46105 0.46180 Eigenvalues --- 0.46234 0.46311 0.46374 0.46461 0.46534 Eigenvalues --- 0.46572 0.49961 0.51496 0.96315 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.09201132D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.66194 -0.66194 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00060937 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.11583 0.00004 0.00002 0.00011 0.00013 3.11596 R2 4.07622 -0.00000 -0.00017 -0.00005 -0.00022 4.07600 R3 3.46995 -0.00000 0.00002 -0.00000 0.00002 3.46997 R4 3.58892 -0.00001 0.00001 -0.00002 -0.00001 3.58891 R5 3.50955 -0.00000 0.00002 -0.00000 0.00002 3.50957 R6 2.77186 0.00001 0.00001 0.00002 0.00003 2.77189 R7 2.84823 -0.00000 0.00004 -0.00001 0.00003 2.84825 R8 2.05974 -0.00000 -0.00000 -0.00000 -0.00000 2.05974 R9 2.84915 -0.00000 -0.00001 -0.00001 -0.00002 2.84913 R10 2.78129 -0.00000 0.00002 -0.00000 0.00002 2.78131 R11 2.05113 -0.00000 0.00001 0.00000 0.00001 2.05114 R12 2.29381 -0.00000 0.00001 -0.00000 0.00001 2.29382 R13 2.57735 0.00000 -0.00002 0.00000 -0.00001 2.57734 R14 2.72915 -0.00001 0.00001 -0.00002 -0.00001 2.72914 R15 2.86112 0.00000 0.00000 0.00001 0.00001 2.86112 R16 2.06231 -0.00000 -0.00000 0.00000 -0.00000 2.06231 R17 2.06262 -0.00000 -0.00000 0.00000 0.00000 2.06262 R18 2.06348 -0.00000 0.00000 -0.00000 -0.00000 2.06348 R19 2.06305 -0.00000 -0.00000 -0.00000 -0.00000 2.06305 R20 2.06454 -0.00000 -0.00000 -0.00000 -0.00001 2.06453 R21 2.63759 -0.00000 -0.00002 -0.00000 -0.00002 2.63757 R22 2.63712 0.00000 0.00002 0.00000 0.00002 2.63714 R23 2.62726 -0.00000 0.00002 -0.00000 0.00001 2.62727 R24 2.04665 -0.00000 -0.00001 -0.00000 -0.00001 2.04664 R25 2.63011 -0.00000 -0.00002 -0.00000 -0.00002 2.63009 R26 2.04822 -0.00000 -0.00000 -0.00000 -0.00000 2.04822 R27 2.62816 0.00000 0.00001 -0.00000 0.00001 2.62817 R28 2.04761 -0.00000 -0.00000 -0.00000 -0.00000 2.04761 R29 2.62845 -0.00000 -0.00002 -0.00000 -0.00002 2.62843 R30 2.04798 -0.00000 -0.00000 -0.00000 -0.00000 2.04798 R31 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R32 2.63917 -0.00000 0.00000 -0.00001 -0.00001 2.63916 R33 2.63702 -0.00000 -0.00000 0.00000 -0.00000 2.63701 R34 2.62500 -0.00000 -0.00000 -0.00000 -0.00000 2.62499 R35 2.04727 -0.00000 -0.00000 -0.00000 -0.00000 2.04726 R36 2.62813 -0.00000 -0.00000 -0.00000 -0.00000 2.62812 R37 2.04719 -0.00000 -0.00000 -0.00000 -0.00000 2.04718 R38 2.62749 -0.00000 -0.00000 -0.00000 -0.00000 2.62748 R39 2.04744 -0.00000 -0.00000 -0.00000 -0.00000 2.04744 R40 2.63017 -0.00000 -0.00000 -0.00000 -0.00000 2.63017 R41 2.04814 -0.00000 -0.00000 -0.00000 -0.00000 2.04814 R42 2.04451 -0.00000 0.00000 -0.00000 0.00000 2.04451 R43 2.64300 -0.00000 0.00000 -0.00000 -0.00000 2.64300 R44 2.64465 0.00000 -0.00000 0.00000 0.00000 2.64466 R45 2.63388 -0.00000 -0.00000 -0.00000 -0.00000 2.63388 R46 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R47 2.62484 -0.00000 -0.00000 -0.00001 -0.00001 2.62483 R48 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R49 2.63003 0.00000 -0.00000 0.00000 -0.00000 2.63003 R50 2.04801 -0.00000 -0.00000 -0.00000 -0.00000 2.04801 R51 2.62543 -0.00000 -0.00000 -0.00001 -0.00001 2.62542 R52 2.04828 -0.00000 -0.00000 -0.00000 -0.00000 2.04828 R53 2.04748 0.00000 -0.00000 -0.00000 -0.00000 2.04748 R54 2.64098 -0.00000 -0.00000 0.00000 -0.00000 2.64098 R55 2.64544 -0.00000 -0.00000 -0.00001 -0.00001 2.64543 R56 2.63068 -0.00000 -0.00000 -0.00000 -0.00001 2.63067 R57 2.04294 -0.00000 -0.00000 -0.00000 -0.00000 2.04294 R58 2.62434 -0.00000 -0.00000 0.00000 -0.00000 2.62434 R59 2.04757 -0.00000 -0.00000 -0.00000 -0.00000 2.04757 R60 2.63097 -0.00000 -0.00000 -0.00000 -0.00001 2.63097 R61 2.04772 -0.00000 -0.00000 -0.00000 -0.00000 2.04772 R62 2.62441 -0.00000 -0.00000 -0.00000 -0.00000 2.62441 R63 2.04775 -0.00000 -0.00000 -0.00000 -0.00000 2.04775 R64 2.04419 -0.00000 -0.00000 -0.00000 -0.00000 2.04419 A1 1.25916 -0.00000 0.00004 -0.00001 0.00003 1.25919 A2 2.05413 -0.00000 -0.00005 -0.00006 -0.00011 2.05402 A3 1.57083 0.00000 -0.00001 -0.00001 -0.00001 1.57081 A4 2.21682 0.00000 0.00005 0.00003 0.00008 2.21690 A5 1.64786 0.00000 -0.00000 0.00002 0.00002 1.64788 A6 2.82670 -0.00000 0.00003 -0.00002 0.00001 2.82672 A7 1.61055 0.00000 0.00001 -0.00001 0.00000 1.61056 A8 1.68043 -0.00000 -0.00003 0.00000 -0.00002 1.68040 A9 1.98418 0.00000 0.00001 0.00003 0.00004 1.98422 A10 1.68694 -0.00000 -0.00002 -0.00001 -0.00002 1.68691 A11 1.82898 -0.00001 -0.00004 -0.00003 -0.00008 1.82890 A12 1.74519 0.00000 -0.00002 -0.00000 -0.00003 1.74516 A13 1.87468 0.00000 -0.00001 0.00000 -0.00000 1.87468 A14 1.93964 -0.00000 0.00004 -0.00001 0.00003 1.93967 A15 1.93173 -0.00000 -0.00000 -0.00001 -0.00001 1.93172 A16 2.04245 0.00000 -0.00003 0.00001 -0.00002 2.04243 A17 1.91781 0.00000 0.00002 0.00000 0.00003 1.91784 A18 1.44444 0.00001 0.00003 0.00004 0.00006 1.44451 A19 2.09242 -0.00000 0.00003 0.00002 0.00005 2.09247 A20 1.90589 -0.00000 0.00005 -0.00005 -0.00001 1.90588 A21 2.02691 -0.00001 -0.00003 0.00000 -0.00003 2.02689 A22 1.99544 -0.00000 -0.00003 -0.00000 -0.00003 1.99541 A23 1.94934 0.00000 -0.00003 -0.00000 -0.00003 1.94931 A24 2.20298 -0.00000 -0.00000 -0.00001 -0.00001 2.20297 A25 1.94976 0.00000 0.00001 0.00001 0.00001 1.94977 A26 2.13005 -0.00000 -0.00000 -0.00000 -0.00000 2.13004 A27 2.02227 0.00000 0.00001 0.00001 0.00001 2.02228 A28 1.88083 -0.00000 -0.00001 0.00000 -0.00001 1.88082 A29 1.89786 0.00000 -0.00000 0.00001 0.00000 1.89787 A30 1.89860 0.00000 -0.00000 0.00001 0.00001 1.89860 A31 1.95165 -0.00000 0.00001 -0.00000 0.00000 1.95165 A32 1.95422 -0.00000 0.00000 -0.00000 -0.00000 1.95421 A33 1.87953 -0.00000 0.00000 -0.00001 -0.00000 1.87953 A34 1.94051 -0.00000 -0.00001 -0.00000 -0.00001 1.94050 A35 1.93856 -0.00000 -0.00000 -0.00000 -0.00001 1.93855 A36 1.91478 -0.00000 0.00001 -0.00000 0.00001 1.91478 A37 1.89237 0.00000 -0.00000 -0.00000 -0.00000 1.89237 A38 1.88704 0.00000 0.00000 0.00000 0.00001 1.88704 A39 1.88908 0.00000 0.00000 0.00000 0.00001 1.88908 A40 2.12979 0.00000 0.00005 -0.00000 0.00005 2.12984 A41 2.07976 -0.00000 -0.00005 0.00000 -0.00005 2.07971 A42 2.07307 -0.00000 0.00001 -0.00000 0.00001 2.07307 A43 2.10398 -0.00000 -0.00001 0.00000 -0.00001 2.10397 A44 2.09040 -0.00000 -0.00001 -0.00001 -0.00002 2.09038 A45 2.08874 0.00000 0.00002 0.00001 0.00003 2.08877 A46 2.09951 0.00000 0.00001 0.00000 0.00001 2.09952 A47 2.08925 -0.00000 -0.00001 -0.00000 -0.00001 2.08925 A48 2.09442 -0.00000 0.00000 0.00000 0.00000 2.09442 A49 2.08627 0.00000 -0.00000 0.00000 -0.00000 2.08626 A50 2.09820 0.00000 0.00000 0.00000 0.00001 2.09821 A51 2.09870 -0.00000 -0.00000 -0.00000 -0.00000 2.09869 A52 2.09609 -0.00000 0.00000 -0.00000 0.00000 2.09610 A53 2.09657 -0.00000 -0.00000 -0.00000 -0.00000 2.09656 A54 2.09049 0.00000 -0.00000 0.00000 0.00000 2.09050 A55 2.10740 -0.00000 -0.00000 0.00000 -0.00000 2.10740 A56 2.08437 -0.00000 0.00000 -0.00000 -0.00000 2.08437 A57 2.09141 0.00000 0.00000 0.00000 0.00001 2.09142 A58 2.04066 0.00000 -0.00001 0.00002 0.00000 2.04066 A59 2.16128 -0.00001 0.00001 -0.00002 -0.00001 2.16128 A60 2.08124 0.00000 0.00000 0.00001 0.00001 2.08125 A61 2.10116 -0.00000 -0.00000 -0.00001 -0.00001 2.10115 A62 2.09489 0.00000 -0.00000 -0.00000 -0.00000 2.09488 A63 2.08714 0.00000 0.00000 0.00001 0.00001 2.08715 A64 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A65 2.08719 0.00000 0.00000 0.00000 0.00000 2.08719 A66 2.09772 -0.00000 -0.00000 -0.00000 -0.00000 2.09772 A67 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A68 2.09773 -0.00000 -0.00000 -0.00000 -0.00000 2.09773 A69 2.09756 -0.00000 -0.00000 -0.00000 -0.00000 2.09756 A70 2.10040 -0.00000 -0.00000 -0.00000 -0.00000 2.10039 A71 2.09689 -0.00000 0.00000 -0.00000 -0.00000 2.09689 A72 2.08589 0.00000 -0.00000 0.00000 0.00000 2.08590 A73 2.09737 -0.00000 -0.00000 -0.00000 -0.00000 2.09737 A74 2.10500 0.00000 -0.00000 -0.00000 -0.00001 2.10499 A75 2.08073 0.00000 0.00000 0.00000 0.00001 2.08074 A76 2.15864 0.00001 -0.00001 0.00003 0.00003 2.15867 A77 2.06920 -0.00001 0.00001 -0.00003 -0.00003 2.06917 A78 2.05515 0.00000 0.00000 0.00000 0.00000 2.05515 A79 2.11180 -0.00000 0.00000 -0.00000 -0.00000 2.11180 A80 2.08929 -0.00000 -0.00001 -0.00001 -0.00001 2.08927 A81 2.08208 0.00000 0.00001 0.00001 0.00002 2.08210 A82 2.10153 0.00000 -0.00000 0.00000 -0.00000 2.10153 A83 2.08544 -0.00000 0.00001 -0.00000 0.00001 2.08545 A84 2.09621 -0.00000 -0.00000 -0.00000 -0.00000 2.09620 A85 2.08236 0.00000 0.00000 0.00000 0.00000 2.08237 A86 2.10113 0.00000 -0.00000 0.00000 0.00000 2.10113 A87 2.09969 -0.00000 -0.00000 -0.00000 -0.00000 2.09969 A88 2.09606 -0.00000 0.00000 -0.00000 -0.00000 2.09606 A89 2.09731 -0.00000 -0.00000 -0.00000 -0.00001 2.09731 A90 2.08980 0.00000 0.00000 0.00001 0.00001 2.08981 A91 2.11947 0.00000 -0.00000 0.00000 -0.00000 2.11947 A92 2.09518 -0.00000 -0.00000 -0.00000 -0.00001 2.09517 A93 2.06853 0.00000 0.00001 0.00000 0.00001 2.06854 A94 2.10240 -0.00001 0.00000 -0.00002 -0.00002 2.10238 A95 2.10978 0.00001 -0.00001 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3.12698 D165 3.12805 0.00000 -0.00001 -0.00000 -0.00001 3.12804 D166 -0.00395 -0.00000 -0.00001 -0.00000 -0.00001 -0.00396 D167 -0.01095 -0.00000 0.00000 0.00000 0.00000 -0.01094 D168 -3.13121 -0.00000 0.00001 -0.00000 0.00001 -3.13120 D169 3.12106 -0.00000 0.00000 0.00000 0.00000 3.12106 D170 0.00080 0.00000 0.00000 -0.00000 0.00000 0.00080 D171 0.04266 -0.00000 0.00001 0.00000 0.00001 0.04267 D172 -3.07906 0.00000 0.00001 0.00001 0.00002 -3.07905 D173 -3.12013 -0.00000 0.00000 0.00000 0.00001 -3.12013 D174 0.04133 0.00000 0.00001 0.00001 0.00001 0.04134 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003596 0.001800 NO RMS Displacement 0.000609 0.001200 YES Predicted change in Energy=-1.046012D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 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 15 0 -0.520797 -0.423668 -0.156654 2 8 0 0.594632 -1.071131 -1.184014 3 6 0 1.721405 -0.132520 -1.153090 4 6 0 1.244857 0.812840 -0.080272 5 6 0 1.162558 2.233074 -0.457594 6 8 0 1.193481 2.678261 -1.586422 7 8 0 1.004216 3.036562 0.633038 8 6 0 0.865683 4.448122 0.360972 9 6 0 0.736593 5.163980 1.688830 10 1 0 -0.144733 4.823782 2.236442 11 1 0 1.616621 4.995748 2.312607 12 1 0 0.637693 6.238798 1.519872 13 1 0 1.740319 4.784921 -0.198113 14 1 0 -0.010834 4.599737 -0.271546 15 1 0 1.731856 0.680701 0.880717 16 1 0 1.755107 0.368576 -2.120453 17 6 0 3.022156 -0.852714 -0.903054 18 6 0 3.116274 -1.923229 -0.012415 19 6 0 4.341455 -2.532991 0.232610 20 6 0 5.491568 -2.079781 -0.406848 21 6 0 5.406218 -1.015791 -1.298408 22 6 0 4.178606 -0.411116 -1.547318 23 1 0 4.115846 0.413741 -2.248826 24 1 0 6.294398 -0.660196 -1.807519 25 1 0 6.445643 -2.556533 -0.215725 26 1 0 4.398082 -3.366189 0.923515 27 1 0 2.226110 -2.289784 0.483778 28 6 0 -1.601508 0.912790 -0.802935 29 6 0 -1.684736 1.043059 -2.190937 30 6 0 -2.477174 2.033328 -2.757479 31 6 0 -3.201104 2.900253 -1.945978 32 6 0 -3.124224 2.773083 -0.563538 33 6 0 -2.324825 1.787764 0.008548 34 1 0 -2.282461 1.701853 1.086209 35 1 0 -3.690367 3.439658 0.076653 36 1 0 -3.821564 3.670394 -2.388462 37 1 0 -2.526681 2.127229 -3.835589 38 1 0 -1.130961 0.368632 -2.832933 39 6 0 -1.707436 -1.855347 -0.542695 40 6 0 -1.311836 -3.045021 -1.162610 41 6 0 -2.225796 -4.071052 -1.396252 42 6 0 -3.554047 -3.929675 -1.015355 43 6 0 -3.964035 -2.751815 -0.397675 44 6 0 -3.049787 -1.731517 -0.166741 45 1 0 -3.397487 -0.823965 0.312199 46 1 0 -4.998005 -2.625208 -0.098133 47 1 0 -4.265087 -4.726439 -1.200090 48 1 0 -1.893294 -4.981594 -1.881603 49 1 0 -0.284614 -3.171594 -1.471914 50 6 0 -0.570761 -0.595282 1.691908 51 6 0 -0.770590 -1.846235 2.282093 52 6 0 -0.760664 -1.987421 3.666969 53 6 0 -0.584452 -0.876744 4.481798 54 6 0 -0.388773 0.374729 3.903975 55 6 0 -0.356683 0.511222 2.522292 56 1 0 -0.145292 1.481991 2.094418 57 1 0 -0.240664 1.246303 4.530597 58 1 0 -0.590201 -0.984273 5.560040 59 1 0 -0.901266 -2.968615 4.104606 60 1 0 -0.938498 -2.718158 1.665421 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1327548 0.1222139 0.0963422 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1127 symmetry adapted cartesian basis functions of A symmetry. There are 1061 symmetry adapted basis functions of A symmetry. 1061 basis functions, 1616 primitive gaussians, 1127 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3622.7772619597 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 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= 1061 RedAO= T EigKep= 1.03D-06 NBF= 1061 NBsUse= 1052 1.00D-06 EigRej= 9.26D-07 NBFU= 1052 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93727/Gau-102735.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000011 0.000001 0.000306 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) = -1688.76607543 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0037 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 15 0.000005604 0.000003322 -0.000032193 2 8 0.000005196 -0.000001527 0.000019533 3 6 -0.000004799 0.000000372 -0.000011263 4 6 -0.000002872 -0.000006460 0.000012239 5 6 0.000006169 -0.000006725 0.000008100 6 8 -0.000002776 0.000009262 -0.000005438 7 8 0.000002981 -0.000003980 -0.000002387 8 6 -0.000004180 0.000004024 0.000001703 9 6 0.000000194 0.000000491 -0.000000291 10 1 0.000000937 -0.000000719 0.000000392 11 1 -0.000000024 -0.000000732 0.000000275 12 1 -0.000000016 -0.000000236 0.000001093 13 1 0.000000608 -0.000000554 0.000000384 14 1 0.000000631 -0.000000433 0.000000501 15 1 -0.000006104 0.000000887 -0.000001675 16 1 0.000000409 0.000000002 0.000000866 17 6 0.000000784 0.000000864 0.000000843 18 6 0.000000605 -0.000000455 0.000000157 19 6 -0.000000374 0.000000772 -0.000000107 20 6 -0.000000696 0.000001369 0.000000023 21 6 0.000000206 -0.000001112 -0.000000034 22 6 -0.000000057 0.000000798 0.000000951 23 1 -0.000000290 0.000000344 0.000000264 24 1 -0.000000534 0.000000641 0.000000079 25 1 -0.000000358 0.000000172 -0.000000189 26 1 -0.000000156 0.000000100 -0.000000288 27 1 -0.000000632 -0.000000059 -0.000000309 28 6 -0.000002607 -0.000003540 0.000009788 29 6 -0.000000224 0.000002416 -0.000001167 30 6 0.000000400 -0.000001152 -0.000000727 31 6 0.000000472 -0.000000782 0.000001209 32 6 0.000000551 0.000000830 -0.000001350 33 6 -0.000001347 0.000002918 -0.000000694 34 1 0.000000501 -0.000000960 -0.000000077 35 1 0.000000470 -0.000000681 0.000000640 36 1 -0.000000308 -0.000000056 0.000000395 37 1 0.000000006 0.000000007 0.000000121 38 1 0.000000233 0.000000027 -0.000000058 39 6 0.000001815 0.000007183 0.000010398 40 6 -0.000000404 -0.000000810 -0.000001897 41 6 -0.000001075 -0.000000996 -0.000001639 42 6 -0.000001479 0.000000940 0.000001678 43 6 0.000001862 -0.000001648 -0.000003186 44 6 0.000000567 -0.000000465 -0.000000412 45 1 0.000000285 -0.000000207 -0.000001385 46 1 0.000000124 -0.000000030 -0.000000125 47 1 0.000000295 -0.000000001 -0.000000576 48 1 0.000000223 0.000000352 -0.000000361 49 1 -0.000001346 0.000000690 -0.000001032 50 6 0.000003496 -0.000003112 -0.000001773 51 6 -0.000000619 -0.000000795 0.000001192 52 6 -0.000001136 0.000000123 0.000000802 53 6 0.000000807 0.000000284 -0.000000900 54 6 0.000000938 0.000000197 -0.000000403 55 6 -0.000002910 -0.000000904 0.000000562 56 1 -0.000000079 0.000000550 -0.000000890 57 1 -0.000000005 -0.000000296 -0.000000001 58 1 0.000000305 -0.000000298 -0.000000124 59 1 0.000000508 -0.000000082 -0.000000706 60 1 -0.000000776 -0.000000125 -0.000000531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032193 RMS 0.000003819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015749 RMS 0.000001780 Search for a local minimum. Step number 17 out of a maximum of 359 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -9.00D-08 DEPred=-1.05D-08 R= 8.60D+00 Trust test= 8.60D+00 RLast= 2.89D-03 DXMaxT set to 8.64D-02 ITU= 0 0 0 0 -1 -1 0 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00072 0.00247 0.00403 0.00529 0.00576 Eigenvalues --- 0.00759 0.00818 0.01056 0.01123 0.01282 Eigenvalues --- 0.01373 0.01482 0.01496 0.01816 0.02041 Eigenvalues --- 0.02064 0.02077 0.02087 0.02089 0.02098 Eigenvalues --- 0.02102 0.02106 0.02114 0.02118 0.02120 Eigenvalues --- 0.02122 0.02125 0.02135 0.02138 0.02138 Eigenvalues --- 0.02139 0.02143 0.02144 0.02144 0.02147 Eigenvalues --- 0.02148 0.02148 0.02149 0.02150 0.02150 Eigenvalues --- 0.02152 0.02156 0.02156 0.02159 0.02171 Eigenvalues --- 0.02190 0.02510 0.03280 0.03768 0.04325 Eigenvalues --- 0.05129 0.05219 0.05470 0.05614 0.05663 Eigenvalues --- 0.05783 0.06295 0.06895 0.07296 0.08601 Eigenvalues --- 0.08942 0.11257 0.11728 0.12768 0.13631 Eigenvalues --- 0.14349 0.15879 0.15908 0.15985 0.15994 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 0.16001 0.16007 Eigenvalues --- 0.16018 0.16033 0.16055 0.16110 0.16301 Eigenvalues --- 0.18997 0.19729 0.21870 0.21950 0.21988 Eigenvalues --- 0.21990 0.22000 0.22001 0.22002 0.22015 Eigenvalues --- 0.22042 0.22113 0.22538 0.23100 0.23464 Eigenvalues --- 0.23646 0.24142 0.24235 0.24524 0.25064 Eigenvalues --- 0.25088 0.25441 0.26492 0.28142 0.29136 Eigenvalues --- 0.30496 0.30602 0.31520 0.33657 0.34177 Eigenvalues --- 0.34207 0.34243 0.34250 0.34293 0.34467 Eigenvalues --- 0.34805 0.35082 0.35122 0.35140 0.35146 Eigenvalues --- 0.35153 0.35159 0.35164 0.35171 0.35184 Eigenvalues --- 0.35187 0.35193 0.35201 0.35215 0.35231 Eigenvalues --- 0.35255 0.35279 0.35457 0.35586 0.35633 Eigenvalues --- 0.35758 0.38069 0.39127 0.41597 0.41652 Eigenvalues --- 0.41745 0.41803 0.41849 0.41892 0.41921 Eigenvalues --- 0.42189 0.45128 0.45194 0.45363 0.45540 Eigenvalues --- 0.45730 0.45817 0.45902 0.46105 0.46190 Eigenvalues --- 0.46235 0.46310 0.46373 0.46457 0.46480 Eigenvalues --- 0.46546 0.51205 0.51656 0.97965 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-3.74436196D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.26302 -0.26302 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00018929 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 3.11596 0.00002 0.00004 0.00006 0.00010 3.11606 R2 4.07600 -0.00000 -0.00006 -0.00005 -0.00011 4.07589 R3 3.46997 -0.00000 0.00000 -0.00001 -0.00000 3.46997 R4 3.58891 -0.00000 -0.00000 -0.00000 -0.00001 3.58890 R5 3.50957 -0.00000 0.00000 -0.00000 0.00000 3.50957 R6 2.77189 -0.00001 0.00001 -0.00001 -0.00000 2.77189 R7 2.84825 -0.00001 0.00001 -0.00002 -0.00001 2.84824 R8 2.05974 0.00000 -0.00000 0.00000 0.00000 2.05974 R9 2.84913 0.00000 -0.00000 0.00000 -0.00000 2.84913 R10 2.78131 0.00000 0.00000 0.00001 0.00001 2.78132 R11 2.05114 -0.00000 0.00000 -0.00000 0.00000 2.05114 R12 2.29382 -0.00001 0.00000 -0.00001 -0.00001 2.29381 R13 2.57734 0.00000 -0.00000 0.00000 -0.00000 2.57734 R14 2.72914 -0.00000 -0.00000 -0.00001 -0.00001 2.72913 R15 2.86112 0.00000 0.00000 0.00000 0.00000 2.86113 R16 2.06231 0.00000 -0.00000 0.00000 0.00000 2.06231 R17 2.06262 -0.00000 0.00000 0.00000 0.00000 2.06262 R18 2.06348 -0.00000 -0.00000 -0.00000 -0.00000 2.06348 R19 2.06305 -0.00000 -0.00000 -0.00000 -0.00000 2.06305 R20 2.06453 -0.00000 -0.00000 -0.00000 -0.00000 2.06453 R21 2.63757 -0.00000 -0.00001 -0.00000 -0.00001 2.63757 R22 2.63714 0.00000 0.00000 0.00000 0.00001 2.63715 R23 2.62727 0.00000 0.00000 -0.00000 0.00000 2.62728 R24 2.04664 0.00000 -0.00000 0.00000 -0.00000 2.04663 R25 2.63009 0.00000 -0.00001 0.00000 -0.00001 2.63009 R26 2.04822 -0.00000 -0.00000 -0.00000 -0.00000 2.04822 R27 2.62817 0.00000 0.00000 0.00000 0.00000 2.62818 R28 2.04761 -0.00000 -0.00000 -0.00000 -0.00000 2.04761 R29 2.62843 -0.00000 -0.00001 -0.00000 -0.00001 2.62842 R30 2.04798 -0.00000 -0.00000 -0.00000 -0.00000 2.04798 R31 2.04967 -0.00000 -0.00000 -0.00000 -0.00000 2.04967 R32 2.63916 -0.00000 -0.00000 -0.00001 -0.00001 2.63916 R33 2.63701 0.00000 -0.00000 0.00000 0.00000 2.63701 R34 2.62499 0.00000 -0.00000 0.00000 0.00000 2.62499 R35 2.04726 -0.00000 -0.00000 -0.00000 -0.00000 2.04726 R36 2.62812 -0.00000 -0.00000 -0.00000 -0.00000 2.62812 R37 2.04718 -0.00000 -0.00000 -0.00000 -0.00000 2.04718 R38 2.62748 0.00000 -0.00000 0.00000 -0.00000 2.62748 R39 2.04744 -0.00000 -0.00000 -0.00000 -0.00000 2.04744 R40 2.63017 0.00000 -0.00000 -0.00000 -0.00000 2.63016 R41 2.04814 -0.00000 -0.00000 -0.00000 -0.00000 2.04814 R42 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R43 2.64300 -0.00000 -0.00000 -0.00000 -0.00000 2.64299 R44 2.64466 0.00000 0.00000 0.00000 0.00001 2.64466 R45 2.63388 0.00000 -0.00000 0.00000 0.00000 2.63388 R46 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R47 2.62483 -0.00000 -0.00000 -0.00000 -0.00000 2.62482 R48 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R49 2.63003 0.00000 -0.00000 0.00000 0.00000 2.63003 R50 2.04801 -0.00000 -0.00000 -0.00000 -0.00000 2.04801 R51 2.62542 -0.00000 -0.00000 -0.00000 -0.00001 2.62541 R52 2.04828 -0.00000 -0.00000 -0.00000 -0.00000 2.04828 R53 2.04748 0.00000 -0.00000 0.00000 0.00000 2.04748 R54 2.64098 0.00000 -0.00000 0.00000 0.00000 2.64098 R55 2.64543 -0.00000 -0.00000 -0.00000 -0.00001 2.64542 R56 2.63067 -0.00000 -0.00000 -0.00000 -0.00000 2.63066 R57 2.04294 0.00000 -0.00000 0.00000 -0.00000 2.04294 R58 2.62434 0.00000 -0.00000 0.00000 0.00000 2.62434 R59 2.04757 -0.00000 -0.00000 -0.00000 -0.00000 2.04757 R60 2.63097 0.00000 -0.00000 -0.00000 -0.00000 2.63097 R61 2.04772 -0.00000 -0.00000 -0.00000 -0.00000 2.04772 R62 2.62441 0.00000 -0.00000 0.00000 0.00000 2.62441 R63 2.04775 -0.00000 -0.00000 -0.00000 -0.00000 2.04775 R64 2.04419 -0.00000 -0.00000 -0.00000 -0.00000 2.04418 A1 1.25919 -0.00000 0.00001 -0.00000 0.00000 1.25919 A2 2.05402 -0.00000 -0.00003 -0.00004 -0.00006 2.05396 A3 1.57081 0.00000 -0.00000 -0.00002 -0.00002 1.57079 A4 2.21690 0.00000 0.00002 0.00003 0.00005 2.21695 A5 1.64788 0.00000 0.00001 0.00002 0.00002 1.64790 A6 2.82672 -0.00000 0.00000 -0.00003 -0.00002 2.82669 A7 1.61056 0.00000 0.00000 0.00001 0.00001 1.61057 A8 1.68040 -0.00000 -0.00001 0.00001 0.00000 1.68041 A9 1.98422 0.00000 0.00001 0.00001 0.00003 1.98425 A10 1.68691 -0.00000 -0.00001 -0.00001 -0.00002 1.68689 A11 1.82890 -0.00000 -0.00002 -0.00002 -0.00004 1.82886 A12 1.74516 0.00000 -0.00001 -0.00000 -0.00001 1.74515 A13 1.87468 0.00000 -0.00000 0.00001 0.00001 1.87468 A14 1.93967 -0.00000 0.00001 0.00000 0.00001 1.93968 A15 1.93172 -0.00000 -0.00000 -0.00000 -0.00001 1.93172 A16 2.04243 -0.00000 -0.00000 0.00000 -0.00000 2.04243 A17 1.91784 -0.00000 0.00001 -0.00001 -0.00000 1.91783 A18 1.44451 0.00000 0.00002 0.00002 0.00004 1.44455 A19 2.09247 0.00000 0.00001 0.00003 0.00004 2.09251 A20 1.90588 -0.00000 -0.00000 -0.00006 -0.00006 1.90582 A21 2.02689 -0.00000 -0.00001 0.00000 -0.00000 2.02688 A22 1.99541 -0.00000 -0.00001 0.00000 -0.00001 1.99540 A23 1.94931 0.00000 -0.00001 0.00001 -0.00000 1.94931 A24 2.20297 -0.00000 -0.00000 -0.00001 -0.00001 2.20296 A25 1.94977 0.00000 0.00000 0.00001 0.00001 1.94978 A26 2.13004 -0.00000 -0.00000 -0.00000 -0.00000 2.13004 A27 2.02228 -0.00000 0.00000 -0.00000 0.00000 2.02228 A28 1.88082 0.00000 -0.00000 0.00001 0.00000 1.88083 A29 1.89787 -0.00000 0.00000 0.00000 0.00000 1.89787 A30 1.89860 -0.00000 0.00000 0.00001 0.00001 1.89861 A31 1.95165 -0.00000 0.00000 -0.00001 -0.00000 1.95165 A32 1.95421 -0.00000 -0.00000 -0.00000 -0.00000 1.95421 A33 1.87953 0.00000 -0.00000 -0.00000 -0.00001 1.87952 A34 1.94050 0.00000 -0.00000 0.00000 0.00000 1.94050 A35 1.93855 0.00000 -0.00000 -0.00000 -0.00000 1.93855 A36 1.91478 -0.00000 0.00000 -0.00000 -0.00000 1.91478 A37 1.89237 -0.00000 -0.00000 0.00000 0.00000 1.89237 A38 1.88704 -0.00000 0.00000 -0.00000 0.00000 1.88704 A39 1.88908 0.00000 0.00000 0.00000 0.00000 1.88909 A40 2.12984 -0.00000 0.00001 -0.00000 0.00001 2.12985 A41 2.07971 0.00000 -0.00001 0.00000 -0.00001 2.07970 A42 2.07307 -0.00000 0.00000 -0.00000 0.00000 2.07307 A43 2.10397 0.00000 -0.00000 0.00000 -0.00000 2.10397 A44 2.09038 -0.00000 -0.00001 -0.00000 -0.00001 2.09037 A45 2.08877 0.00000 0.00001 0.00000 0.00001 2.08878 A46 2.09952 -0.00000 0.00000 -0.00000 0.00000 2.09952 A47 2.08925 0.00000 -0.00000 0.00000 -0.00000 2.08924 A48 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 A49 2.08626 -0.00000 -0.00000 0.00000 -0.00000 2.08626 A50 2.09821 0.00000 0.00000 0.00000 0.00000 2.09821 A51 2.09869 -0.00000 -0.00000 -0.00000 -0.00000 2.09869 A52 2.09610 -0.00000 0.00000 -0.00000 0.00000 2.09610 A53 2.09656 -0.00000 -0.00000 -0.00000 -0.00000 2.09656 A54 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A55 2.10740 0.00000 -0.00000 0.00000 -0.00000 2.10740 A56 2.08437 -0.00000 -0.00000 -0.00000 -0.00000 2.08437 A57 2.09142 -0.00000 0.00000 0.00000 0.00000 2.09142 A58 2.04066 0.00000 0.00000 0.00002 0.00002 2.04067 A59 2.16128 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-0.00003 2.06914 A78 2.05515 -0.00000 0.00000 -0.00000 -0.00000 2.05515 A79 2.11180 -0.00000 -0.00000 -0.00000 -0.00000 2.11180 A80 2.08927 0.00000 -0.00000 0.00000 -0.00000 2.08927 A81 2.08210 -0.00000 0.00000 -0.00000 0.00000 2.08210 A82 2.10153 0.00000 -0.00000 0.00000 0.00000 2.10153 A83 2.08545 -0.00000 0.00000 -0.00000 -0.00000 2.08545 A84 2.09620 -0.00000 -0.00000 0.00000 -0.00000 2.09620 A85 2.08237 -0.00000 0.00000 -0.00000 -0.00000 2.08237 A86 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A87 2.09969 0.00000 -0.00000 0.00000 -0.00000 2.09969 A88 2.09606 -0.00000 -0.00000 -0.00000 -0.00000 2.09606 A89 2.09731 0.00000 -0.00000 -0.00000 -0.00000 2.09730 A90 2.08981 0.00000 0.00000 0.00000 0.00000 2.08981 A91 2.11947 0.00000 -0.00000 0.00000 0.00000 2.11947 A92 2.09517 -0.00000 -0.00000 0.00000 -0.00000 2.09517 A93 2.06854 -0.00000 0.00000 -0.00000 -0.00000 2.06854 A94 2.10238 -0.00001 -0.00001 -0.00002 -0.00002 2.10236 A95 2.10978 0.00001 0.00000 0.00002 0.00002 2.10980 A96 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0.00000 0.00000 -0.00019 D148 3.13727 -0.00000 0.00000 0.00000 0.00000 3.13727 D149 -3.13798 0.00000 -0.00000 0.00000 0.00000 -3.13797 D150 -0.00052 -0.00000 0.00000 0.00000 0.00000 -0.00052 D151 3.10090 -0.00000 -0.00001 -0.00003 -0.00004 3.10086 D152 -0.04417 -0.00000 -0.00001 -0.00003 -0.00004 -0.04421 D153 0.00321 -0.00000 0.00000 -0.00001 -0.00000 0.00321 D154 3.14132 -0.00000 0.00000 -0.00001 -0.00001 3.14132 D155 -3.13593 0.00000 0.00001 0.00003 0.00004 -3.13590 D156 -0.01446 0.00000 0.00001 0.00002 0.00003 -0.01443 D157 -0.03844 0.00000 -0.00000 0.00001 0.00000 -0.03844 D158 3.08303 0.00000 -0.00001 -0.00000 -0.00001 3.08303 D159 0.02808 0.00000 -0.00000 0.00000 0.00000 0.02809 D160 -3.12408 0.00000 0.00000 0.00000 0.00000 -3.12408 D161 -3.11007 0.00000 -0.00000 0.00000 0.00000 -3.11006 D162 0.02096 0.00000 0.00000 0.00000 0.00000 0.02096 D163 -0.02420 0.00000 -0.00000 0.00000 0.00000 -0.02420 D164 3.12698 0.00000 -0.00000 0.00000 -0.00000 3.12698 D165 3.12804 0.00000 -0.00000 0.00000 -0.00000 3.12803 D166 -0.00396 0.00000 -0.00000 0.00000 -0.00000 -0.00397 D167 -0.01094 -0.00000 0.00000 -0.00000 -0.00000 -0.01094 D168 -3.13120 -0.00000 0.00000 -0.00000 -0.00000 -3.13120 D169 3.12106 -0.00000 0.00000 -0.00000 -0.00000 3.12106 D170 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00080 D171 0.04267 -0.00000 0.00000 -0.00000 0.00000 0.04267 D172 -3.07905 0.00000 0.00000 0.00001 0.00001 -3.07904 D173 -3.12013 -0.00000 0.00000 -0.00000 -0.00000 -3.12013 D174 0.04134 0.00000 0.00000 0.00001 0.00001 0.04135 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000962 0.001800 YES RMS Displacement 0.000189 0.001200 YES Predicted change in Energy=-3.324447D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6489 -DE/DX = 0.0 ! ! R2 R(1,4) 2.1569 -DE/DX = 0.0 ! ! R3 R(1,28) 1.8362 -DE/DX = 0.0 ! ! R4 R(1,39) 1.8992 -DE/DX = 0.0 ! ! R5 R(1,50) 1.8572 -DE/DX = 0.0 ! ! R6 R(2,3) 1.4668 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5072 -DE/DX = 0.0 ! ! R8 R(3,16) 1.09 -DE/DX = 0.0 ! ! R9 R(3,17) 1.5077 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4718 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0854 -DE/DX = 0.0 ! ! R12 R(5,6) 1.2138 -DE/DX = 0.0 ! ! R13 R(5,7) 1.3639 -DE/DX = 0.0 ! ! R14 R(7,8) 1.4442 -DE/DX = 0.0 ! ! R15 R(8,9) 1.514 -DE/DX = 0.0 ! ! R16 R(8,13) 1.0913 -DE/DX = 0.0 ! ! R17 R(8,14) 1.0915 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0919 -DE/DX = 0.0 ! ! R19 R(9,11) 1.0917 -DE/DX = 0.0 ! ! R20 R(9,12) 1.0925 -DE/DX = 0.0 ! ! R21 R(17,18) 1.3957 -DE/DX = 0.0 ! ! R22 R(17,22) 1.3955 -DE/DX = 0.0 ! ! R23 R(18,19) 1.3903 -DE/DX = 0.0 ! ! R24 R(18,27) 1.083 -DE/DX = 0.0 ! ! R25 R(19,20) 1.3918 -DE/DX = 0.0 ! ! R26 R(19,26) 1.0839 -DE/DX = 0.0 ! ! R27 R(20,21) 1.3908 -DE/DX = 0.0 ! ! R28 R(20,25) 1.0835 -DE/DX = 0.0 ! ! R29 R(21,22) 1.3909 -DE/DX = 0.0 ! ! R30 R(21,24) 1.0837 -DE/DX = 0.0 ! ! R31 R(22,23) 1.0846 -DE/DX = 0.0 ! ! R32 R(28,29) 1.3966 -DE/DX = 0.0 ! ! R33 R(28,33) 1.3954 -DE/DX = 0.0 ! ! R34 R(29,30) 1.3891 -DE/DX = 0.0 ! ! R35 R(29,38) 1.0834 -DE/DX = 0.0 ! ! R36 R(30,31) 1.3907 -DE/DX = 0.0 ! ! R37 R(30,37) 1.0833 -DE/DX = 0.0 ! ! R38 R(31,32) 1.3904 -DE/DX = 0.0 ! ! R39 R(31,36) 1.0835 -DE/DX = 0.0 ! ! R40 R(32,33) 1.3918 -DE/DX = 0.0 ! ! R41 R(32,35) 1.0838 -DE/DX = 0.0 ! ! R42 R(33,34) 1.0819 -DE/DX = 0.0 ! ! R43 R(39,40) 1.3986 -DE/DX = 0.0 ! ! R44 R(39,44) 1.3995 -DE/DX = 0.0 ! ! R45 R(40,41) 1.3938 -DE/DX = 0.0 ! ! R46 R(40,49) 1.0802 -DE/DX = 0.0 ! ! R47 R(41,42) 1.389 -DE/DX = 0.0 ! ! R48 R(41,48) 1.0841 -DE/DX = 0.0 ! ! R49 R(42,43) 1.3918 -DE/DX = 0.0 ! ! R50 R(42,47) 1.0838 -DE/DX = 0.0 ! ! R51 R(43,44) 1.3893 -DE/DX = 0.0 ! ! R52 R(43,46) 1.0839 -DE/DX = 0.0 ! ! R53 R(44,45) 1.0835 -DE/DX = 0.0 ! ! R54 R(50,51) 1.3975 -DE/DX = 0.0 ! ! R55 R(50,55) 1.3999 -DE/DX = 0.0 ! ! R56 R(51,52) 1.3921 -DE/DX = 0.0 ! ! R57 R(51,60) 1.0811 -DE/DX = 0.0 ! ! R58 R(52,53) 1.3887 -DE/DX = 0.0 ! ! R59 R(52,59) 1.0835 -DE/DX = 0.0 ! ! R60 R(53,54) 1.3922 -DE/DX = 0.0 ! ! R61 R(53,58) 1.0836 -DE/DX = 0.0 ! ! R62 R(54,55) 1.3888 -DE/DX = 0.0 ! ! R63 R(54,57) 1.0836 -DE/DX = 0.0 ! ! R64 R(55,56) 1.0817 -DE/DX = 0.0 ! ! A1 A(2,1,4) 72.1462 -DE/DX = 0.0 ! ! A2 A(2,1,28) 117.6866 -DE/DX = 0.0 ! ! A3 A(2,1,39) 90.0009 -DE/DX = 0.0 ! ! A4 A(2,1,50) 127.0191 -DE/DX = 0.0 ! ! A5 A(4,1,28) 94.4164 -DE/DX = 0.0 ! ! A6 A(4,1,39) 161.9588 -DE/DX = 0.0 ! ! A7 A(4,1,50) 92.278 -DE/DX = 0.0 ! ! A8 A(28,1,39) 96.2801 -DE/DX = 0.0 ! ! A9 A(28,1,50) 113.6875 -DE/DX = 0.0 ! ! A10 A(39,1,50) 96.653 -DE/DX = 0.0 ! ! A11 A(1,2,3) 104.7882 -DE/DX = 0.0 ! ! A12 A(2,3,4) 99.9903 -DE/DX = 0.0 ! ! A13 A(2,3,16) 107.411 -DE/DX = 0.0 ! ! A14 A(2,3,17) 111.135 -DE/DX = 0.0 ! ! A15 A(4,3,16) 110.6795 -DE/DX = 0.0 ! ! A16 A(4,3,17) 117.0227 -DE/DX = 0.0 ! ! A17 A(16,3,17) 109.8839 -DE/DX = 0.0 ! ! A18 A(1,4,3) 82.7642 -DE/DX = 0.0 ! ! A19 A(1,4,5) 119.8899 -DE/DX = 0.0 ! ! A20 A(1,4,15) 109.1988 -DE/DX = 0.0 ! ! A21 A(3,4,5) 116.1321 -DE/DX = 0.0 ! ! A22 A(3,4,15) 114.3285 -DE/DX = 0.0 ! ! A23 A(5,4,15) 111.6873 -DE/DX = 0.0 ! ! A24 A(4,5,6) 126.2207 -DE/DX = 0.0 ! ! A25 A(4,5,7) 111.7136 -DE/DX = 0.0 ! ! A26 A(6,5,7) 122.0424 -DE/DX = 0.0 ! ! A27 A(5,7,8) 115.8681 -DE/DX = 0.0 ! ! A28 A(7,8,9) 107.7633 -DE/DX = 0.0 ! ! A29 A(7,8,13) 108.7398 -DE/DX = 0.0 ! ! A30 A(7,8,14) 108.782 -DE/DX = 0.0 ! ! A31 A(9,8,13) 111.8215 -DE/DX = 0.0 ! ! A32 A(9,8,14) 111.9682 -DE/DX = 0.0 ! ! A33 A(13,8,14) 107.689 -DE/DX = 0.0 ! ! A34 A(8,9,10) 111.1825 -DE/DX = 0.0 ! ! A35 A(8,9,11) 111.0708 -DE/DX = 0.0 ! ! A36 A(8,9,12) 109.709 -DE/DX = 0.0 ! ! A37 A(10,9,11) 108.4247 -DE/DX = 0.0 ! ! A38 A(10,9,12) 108.1196 -DE/DX = 0.0 ! ! A39 A(11,9,12) 108.2365 -DE/DX = 0.0 ! ! A40 A(3,17,18) 122.0306 -DE/DX = 0.0 ! ! A41 A(3,17,22) 119.1584 -DE/DX = 0.0 ! ! A42 A(18,17,22) 118.7782 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.5488 -DE/DX = 0.0 ! ! A44 A(17,18,27) 119.7698 -DE/DX = 0.0 ! ! A45 A(19,18,27) 119.6777 -DE/DX = 0.0 ! ! A46 A(18,19,20) 120.2934 -DE/DX = 0.0 ! ! A47 A(18,19,26) 119.705 -DE/DX = 0.0 ! ! A48 A(20,19,26) 120.0015 -DE/DX = 0.0 ! ! A49 A(19,20,21) 119.5341 -DE/DX = 0.0 ! ! A50 A(19,20,25) 120.2186 -DE/DX = 0.0 ! ! A51 A(21,20,25) 120.2463 -DE/DX = 0.0 ! ! A52 A(20,21,22) 120.0974 -DE/DX = 0.0 ! ! A53 A(20,21,24) 120.1241 -DE/DX = 0.0 ! ! A54 A(22,21,24) 119.7766 -DE/DX = 0.0 ! ! A55 A(17,22,21) 120.7449 -DE/DX = 0.0 ! ! A56 A(17,22,23) 119.4255 -DE/DX = 0.0 ! ! A57 A(21,22,23) 119.8296 -DE/DX = 0.0 ! ! A58 A(1,28,29) 116.9211 -DE/DX = 0.0 ! ! A59 A(1,28,33) 123.832 -DE/DX = 0.0 ! ! A60 A(29,28,33) 119.2467 -DE/DX = 0.0 ! ! A61 A(28,29,30) 120.3871 -DE/DX = 0.0 ! ! A62 A(28,29,38) 120.028 -DE/DX = 0.0 ! ! A63 A(30,29,38) 119.5849 -DE/DX = 0.0 ! ! A64 A(29,30,31) 120.2221 -DE/DX = 0.0 ! ! A65 A(29,30,37) 119.5875 -DE/DX = 0.0 ! ! A66 A(31,30,37) 120.1904 -DE/DX = 0.0 ! ! A67 A(30,31,32) 119.6278 -DE/DX = 0.0 ! ! A68 A(30,31,36) 120.1908 -DE/DX = 0.0 ! ! A69 A(32,31,36) 120.1814 -DE/DX = 0.0 ! ! A70 A(31,32,33) 120.3437 -DE/DX = 0.0 ! ! A71 A(31,32,35) 120.1429 -DE/DX = 0.0 ! ! A72 A(33,32,35) 119.513 -DE/DX = 0.0 ! ! A73 A(28,33,32) 120.1705 -DE/DX = 0.0 ! ! A74 A(28,33,34) 120.6073 -DE/DX = 0.0 ! ! A75 A(32,33,34) 119.2174 -DE/DX = 0.0 ! ! A76 A(1,39,40) 123.6826 -DE/DX = 0.0 ! ! A77 A(1,39,44) 118.5549 -DE/DX = 0.0 ! ! A78 A(40,39,44) 117.7514 -DE/DX = 0.0 ! ! A79 A(39,40,41) 120.9971 -DE/DX = 0.0 ! ! A80 A(39,40,49) 119.7065 -DE/DX = 0.0 ! ! A81 A(41,40,49) 119.2953 -DE/DX = 0.0 ! ! A82 A(40,41,42) 120.4085 -DE/DX = 0.0 ! ! A83 A(40,41,48) 119.4875 -DE/DX = 0.0 ! ! A84 A(42,41,48) 120.1037 -DE/DX = 0.0 ! ! A85 A(41,42,43) 119.3107 -DE/DX = 0.0 ! ! A86 A(41,42,47) 120.3857 -DE/DX = 0.0 ! ! A87 A(43,42,47) 120.3032 -DE/DX = 0.0 ! ! A88 A(42,43,44) 120.0956 -DE/DX = 0.0 ! ! A89 A(42,43,46) 120.1668 -DE/DX = 0.0 ! ! A90 A(44,43,46) 119.7373 -DE/DX = 0.0 ! ! A91 A(39,44,43) 121.4367 -DE/DX = 0.0 ! ! A92 A(39,44,45) 120.0443 -DE/DX = 0.0 ! ! A93 A(43,44,45) 118.5186 -DE/DX = 0.0 ! ! A94 A(1,50,51) 120.4575 -DE/DX = 0.0 ! ! A95 A(1,50,55) 120.8817 -DE/DX = 0.0 ! ! A96 A(51,50,55) 118.612 -DE/DX = 0.0 ! ! A97 A(50,51,52) 120.6555 -DE/DX = 0.0 ! ! A98 A(50,51,60) 120.2152 -DE/DX = 0.0 ! ! A99 A(52,51,60) 119.129 -DE/DX = 0.0 ! ! A100 A(51,52,53) 120.2312 -DE/DX = 0.0 ! ! A101 A(51,52,59) 119.5197 -DE/DX = 0.0 ! ! A102 A(53,52,59) 120.2463 -DE/DX = 0.0 ! ! A103 A(52,53,54) 119.5527 -DE/DX = 0.0 ! ! A104 A(52,53,58) 120.2516 -DE/DX = 0.0 ! ! A105 A(54,53,58) 120.1933 -DE/DX = 0.0 ! ! A106 A(53,54,55) 120.2983 -DE/DX = 0.0 ! ! A107 A(53,54,57) 120.1458 -DE/DX = 0.0 ! ! A108 A(55,54,57) 119.5448 -DE/DX = 0.0 ! ! A109 A(50,55,54) 120.5922 -DE/DX = 0.0 ! ! A110 A(50,55,56) 120.3042 -DE/DX = 0.0 ! ! A111 A(54,55,56) 119.0937 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -3.9283 -DE/DX = 0.0 ! ! D2 D(28,1,2,3) 81.6182 -DE/DX = 0.0 ! ! D3 D(39,1,2,3) 178.7148 -DE/DX = 0.0 ! ! D4 D(50,1,2,3) -82.9412 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 3.7257 -DE/DX = 0.0 ! ! D6 D(2,1,4,5) 119.7732 -DE/DX = 0.0 ! ! D7 D(2,1,4,15) -109.5728 -DE/DX = 0.0 ! ! D8 D(28,1,4,3) -113.9664 -DE/DX = 0.0 ! ! D9 D(28,1,4,5) 2.0811 -DE/DX = 0.0 ! ! D10 D(28,1,4,15) 132.7351 -DE/DX = 0.0 ! ! D11 D(39,1,4,3) 12.2887 -DE/DX = 0.0 ! ! D12 D(39,1,4,5) 128.3362 -DE/DX = 0.0 ! ! D13 D(39,1,4,15) -101.0098 -DE/DX = 0.0 ! ! D14 D(50,1,4,3) 132.0587 -DE/DX = 0.0 ! ! D15 D(50,1,4,5) -111.8938 -DE/DX = 0.0 ! ! D16 D(50,1,4,15) 18.7602 -DE/DX = 0.0 ! ! D17 D(2,1,28,29) 17.5818 -DE/DX = 0.0 ! ! D18 D(2,1,28,33) -162.2336 -DE/DX = 0.0 ! ! D19 D(4,1,28,29) 89.7191 -DE/DX = 0.0 ! ! D20 D(4,1,28,33) -90.0963 -DE/DX = 0.0 ! ! D21 D(39,1,28,29) -75.7296 -DE/DX = 0.0 ! ! D22 D(39,1,28,33) 104.455 -DE/DX = 0.0 ! ! D23 D(50,1,28,29) -175.8408 -DE/DX = 0.0 ! ! D24 D(50,1,28,33) 4.3438 -DE/DX = 0.0 ! ! D25 D(2,1,39,40) 15.5881 -DE/DX = 0.0 ! ! D26 D(2,1,39,44) -165.652 -DE/DX = 0.0 ! ! D27 D(4,1,39,40) 7.4403 -DE/DX = 0.0 ! ! D28 D(4,1,39,44) -173.7998 -DE/DX = 0.0 ! ! D29 D(28,1,39,40) 133.4565 -DE/DX = 0.0 ! ! D30 D(28,1,39,44) -47.7836 -DE/DX = 0.0 ! ! D31 D(50,1,39,40) -111.7247 -DE/DX = 0.0 ! ! D32 D(50,1,39,44) 67.0352 -DE/DX = 0.0 ! ! D33 D(2,1,50,51) -64.4514 -DE/DX = 0.0 ! ! D34 D(2,1,50,55) 112.9754 -DE/DX = 0.0 ! ! D35 D(4,1,50,51) -133.7012 -DE/DX = 0.0 ! ! D36 D(4,1,50,55) 43.7256 -DE/DX = 0.0 ! ! D37 D(28,1,50,51) 130.4671 -DE/DX = 0.0 ! ! D38 D(28,1,50,55) -52.1061 -DE/DX = 0.0 ! ! D39 D(39,1,50,51) 30.5959 -DE/DX = 0.0 ! ! D40 D(39,1,50,55) -151.9774 -DE/DX = 0.0 ! ! D41 D(1,2,3,4) 5.4371 -DE/DX = 0.0 ! ! D42 D(1,2,3,16) -110.0962 -DE/DX = 0.0 ! ! D43 D(1,2,3,17) 129.6801 -DE/DX = 0.0 ! ! D44 D(2,3,4,1) -4.0483 -DE/DX = 0.0 ! ! D45 D(2,3,4,5) -123.8661 -DE/DX = 0.0 ! ! D46 D(2,3,4,15) 103.7934 -DE/DX = 0.0 ! ! D47 D(16,3,4,1) 108.9836 -DE/DX = 0.0 ! ! D48 D(16,3,4,5) -10.8341 -DE/DX = 0.0 ! ! D49 D(16,3,4,15) -143.1746 -DE/DX = 0.0 ! ! D50 D(17,3,4,1) -124.1032 -DE/DX = 0.0 ! ! D51 D(17,3,4,5) 116.0791 -DE/DX = 0.0 ! ! D52 D(17,3,4,15) -16.2614 -DE/DX = 0.0 ! ! D53 D(2,3,17,18) -38.7398 -DE/DX = 0.0 ! ! D54 D(2,3,17,22) 143.3687 -DE/DX = 0.0 ! ! D55 D(4,3,17,18) 75.2106 -DE/DX = 0.0 ! ! D56 D(4,3,17,22) -102.6809 -DE/DX = 0.0 ! ! D57 D(16,3,17,18) -157.4876 -DE/DX = 0.0 ! ! D58 D(16,3,17,22) 24.621 -DE/DX = 0.0 ! ! D59 D(1,4,5,6) -82.0871 -DE/DX = 0.0 ! ! D60 D(1,4,5,7) 96.1751 -DE/DX = 0.0 ! ! D61 D(3,4,5,6) 14.8147 -DE/DX = 0.0 ! ! D62 D(3,4,5,7) -166.923 -DE/DX = 0.0 ! ! D63 D(15,4,5,6) 148.3604 -DE/DX = 0.0 ! ! D64 D(15,4,5,7) -33.3773 -DE/DX = 0.0 ! ! D65 D(4,5,7,8) -177.9015 -DE/DX = 0.0 ! ! D66 D(6,5,7,8) 0.4447 -DE/DX = 0.0 ! ! D67 D(5,7,8,9) -178.6315 -DE/DX = 0.0 ! ! D68 D(5,7,8,13) -57.2417 -DE/DX = 0.0 ! ! D69 D(5,7,8,14) 59.7769 -DE/DX = 0.0 ! ! D70 D(7,8,9,10) -60.9039 -DE/DX = 0.0 ! ! D71 D(7,8,9,11) 59.9302 -DE/DX = 0.0 ! ! D72 D(7,8,9,12) 179.5506 -DE/DX = 0.0 ! ! D73 D(13,8,9,10) 179.646 -DE/DX = 0.0 ! ! D74 D(13,8,9,11) -59.5199 -DE/DX = 0.0 ! ! D75 D(13,8,9,12) 60.1005 -DE/DX = 0.0 ! ! D76 D(14,8,9,10) 58.6856 -DE/DX = 0.0 ! ! D77 D(14,8,9,11) 179.5197 -DE/DX = 0.0 ! ! D78 D(14,8,9,12) -60.8599 -DE/DX = 0.0 ! ! D79 D(3,17,18,19) -177.573 -DE/DX = 0.0 ! ! D80 D(3,17,18,27) 3.1254 -DE/DX = 0.0 ! ! D81 D(22,17,18,19) 0.3262 -DE/DX = 0.0 ! ! D82 D(22,17,18,27) -178.9754 -DE/DX = 0.0 ! ! D83 D(3,17,22,21) 177.3183 -DE/DX = 0.0 ! ! D84 D(3,17,22,23) -2.6298 -DE/DX = 0.0 ! ! D85 D(18,17,22,21) -0.6423 -DE/DX = 0.0 ! ! D86 D(18,17,22,23) 179.4096 -DE/DX = 0.0 ! ! D87 D(17,18,19,20) 0.1431 -DE/DX = 0.0 ! ! D88 D(17,18,19,26) -179.7253 -DE/DX = 0.0 ! ! D89 D(27,18,19,20) 179.4453 -DE/DX = 0.0 ! ! D90 D(27,18,19,26) -0.423 -DE/DX = 0.0 ! ! D91 D(18,19,20,21) -0.3026 -DE/DX = 0.0 ! ! D92 D(18,19,20,25) -179.9398 -DE/DX = 0.0 ! ! D93 D(26,19,20,21) 179.5653 -DE/DX = 0.0 ! ! D94 D(26,19,20,25) -0.0718 -DE/DX = 0.0 ! ! D95 D(19,20,21,22) -0.0111 -DE/DX = 0.0 ! ! D96 D(19,20,21,24) -179.5192 -DE/DX = 0.0 ! ! D97 D(25,20,21,22) 179.626 -DE/DX = 0.0 ! ! D98 D(25,20,21,24) 0.1179 -DE/DX = 0.0 ! ! D99 D(20,21,22,17) 0.4894 -DE/DX = 0.0 ! ! D100 D(20,21,22,23) -179.5626 -DE/DX = 0.0 ! ! D101 D(24,21,22,17) 179.9993 -DE/DX = 0.0 ! ! D102 D(24,21,22,23) -0.0528 -DE/DX = 0.0 ! ! D103 D(1,28,29,30) -179.7457 -DE/DX = 0.0 ! ! D104 D(1,28,29,38) 0.3666 -DE/DX = 0.0 ! ! D105 D(33,28,29,30) 0.0786 -DE/DX = 0.0 ! ! D106 D(33,28,29,38) -179.8092 -DE/DX = 0.0 ! ! D107 D(1,28,33,32) -179.8577 -DE/DX = 0.0 ! ! D108 D(1,28,33,34) -0.6613 -DE/DX = 0.0 ! ! D109 D(29,28,33,32) 0.331 -DE/DX = 0.0 ! ! D110 D(29,28,33,34) 179.5274 -DE/DX = 0.0 ! ! D111 D(28,29,30,31) -0.3437 -DE/DX = 0.0 ! ! D112 D(28,29,30,37) 179.563 -DE/DX = 0.0 ! ! D113 D(38,29,30,31) 179.5445 -DE/DX = 0.0 ! ! D114 D(38,29,30,37) -0.5488 -DE/DX = 0.0 ! ! D115 D(29,30,31,32) 0.1971 -DE/DX = 0.0 ! ! D116 D(29,30,31,36) -179.7999 -DE/DX = 0.0 ! ! D117 D(37,30,31,32) -179.709 -DE/DX = 0.0 ! ! D118 D(37,30,31,36) 0.294 -DE/DX = 0.0 ! ! D119 D(30,31,32,33) 0.2135 -DE/DX = 0.0 ! ! D120 D(30,31,32,35) -179.5645 -DE/DX = 0.0 ! ! D121 D(36,31,32,33) -179.7895 -DE/DX = 0.0 ! ! D122 D(36,31,32,35) 0.4326 -DE/DX = 0.0 ! ! D123 D(31,32,33,28) -0.4793 -DE/DX = 0.0 ! ! D124 D(31,32,33,34) -179.6868 -DE/DX = 0.0 ! ! D125 D(35,32,33,28) 179.3001 -DE/DX = 0.0 ! ! D126 D(35,32,33,34) 0.0925 -DE/DX = 0.0 ! ! D127 D(1,39,40,41) 178.7439 -DE/DX = 0.0 ! ! D128 D(1,39,40,49) -1.6435 -DE/DX = 0.0 ! ! D129 D(44,39,40,41) -0.0253 -DE/DX = 0.0 ! ! D130 D(44,39,40,49) 179.5873 -DE/DX = 0.0 ! ! D131 D(1,39,44,43) -178.8039 -DE/DX = 0.0 ! ! D132 D(1,39,44,45) 1.4365 -DE/DX = 0.0 ! ! D133 D(40,39,44,43) 0.0301 -DE/DX = 0.0 ! ! D134 D(40,39,44,45) -179.7295 -DE/DX = 0.0 ! ! D135 D(39,40,41,42) 0.0014 -DE/DX = 0.0 ! ! D136 D(39,40,41,48) 179.796 -DE/DX = 0.0 ! ! D137 D(49,40,41,42) -179.6127 -DE/DX = 0.0 ! ! D138 D(49,40,41,48) 0.1819 -DE/DX = 0.0 ! ! D139 D(40,41,42,43) 0.0185 -DE/DX = 0.0 ! ! D140 D(40,41,42,47) 179.8021 -DE/DX = 0.0 ! ! D141 D(48,41,42,43) -179.7749 -DE/DX = 0.0 ! ! D142 D(48,41,42,47) 0.0088 -DE/DX = 0.0 ! ! D143 D(41,42,43,44) -0.0138 -DE/DX = 0.0 ! ! D144 D(41,42,43,46) 179.7671 -DE/DX = 0.0 ! ! D145 D(47,42,43,44) -179.7976 -DE/DX = 0.0 ! ! D146 D(47,42,43,46) -0.0167 -DE/DX = 0.0 ! ! D147 D(42,43,44,39) -0.0109 -DE/DX = 0.0 ! ! D148 D(42,43,44,45) 179.7522 -DE/DX = 0.0 ! ! D149 D(46,43,44,39) -179.7927 -DE/DX = 0.0 ! ! D150 D(46,43,44,45) -0.0296 -DE/DX = 0.0 ! ! D151 D(1,50,51,52) 177.6684 -DE/DX = 0.0 ! ! D152 D(1,50,51,60) -2.531 -DE/DX = 0.0 ! ! D153 D(55,50,51,52) 0.184 -DE/DX = 0.0 ! ! D154 D(55,50,51,60) 179.9846 -DE/DX = 0.0 ! ! D155 D(1,50,55,54) -179.6758 -DE/DX = 0.0 ! ! D156 D(1,50,55,56) -0.8284 -DE/DX = 0.0 ! ! D157 D(51,50,55,54) -2.2025 -DE/DX = 0.0 ! ! D158 D(51,50,55,56) 176.6449 -DE/DX = 0.0 ! ! D159 D(50,51,52,53) 1.6091 -DE/DX = 0.0 ! ! D160 D(50,51,52,59) -178.9966 -DE/DX = 0.0 ! ! D161 D(60,51,52,53) -178.1937 -DE/DX = 0.0 ! ! D162 D(60,51,52,59) 1.2007 -DE/DX = 0.0 ! ! D163 D(51,52,53,54) -1.3868 -DE/DX = 0.0 ! ! D164 D(51,52,53,58) 179.1628 -DE/DX = 0.0 ! ! D165 D(59,52,53,54) 179.2232 -DE/DX = 0.0 ! ! D166 D(59,52,53,58) -0.2271 -DE/DX = 0.0 ! ! D167 D(52,53,54,55) -0.6269 -DE/DX = 0.0 ! ! D168 D(52,53,54,57) -179.4047 -DE/DX = 0.0 ! ! D169 D(58,53,54,55) 178.8238 -DE/DX = 0.0 ! ! D170 D(58,53,54,57) 0.046 -DE/DX = 0.0 ! ! D171 D(53,54,55,50) 2.4448 -DE/DX = 0.0 ! ! D172 D(53,54,55,56) -176.4164 -DE/DX = 0.0 ! ! D173 D(57,54,55,50) -178.77 -DE/DX = 0.0 ! ! D174 D(57,54,55,56) 2.3688 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 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 15 0 -0.520797 -0.423668 -0.156654 2 8 0 0.594632 -1.071131 -1.184014 3 6 0 1.721405 -0.132520 -1.153090 4 6 0 1.244857 0.812840 -0.080272 5 6 0 1.162558 2.233074 -0.457594 6 8 0 1.193481 2.678261 -1.586422 7 8 0 1.004216 3.036562 0.633038 8 6 0 0.865683 4.448122 0.360972 9 6 0 0.736593 5.163980 1.688830 10 1 0 -0.144733 4.823782 2.236442 11 1 0 1.616621 4.995748 2.312607 12 1 0 0.637693 6.238798 1.519872 13 1 0 1.740319 4.784921 -0.198113 14 1 0 -0.010834 4.599737 -0.271546 15 1 0 1.731856 0.680701 0.880717 16 1 0 1.755107 0.368576 -2.120453 17 6 0 3.022156 -0.852714 -0.903054 18 6 0 3.116274 -1.923229 -0.012415 19 6 0 4.341455 -2.532991 0.232610 20 6 0 5.491568 -2.079781 -0.406848 21 6 0 5.406218 -1.015791 -1.298408 22 6 0 4.178606 -0.411116 -1.547318 23 1 0 4.115846 0.413741 -2.248826 24 1 0 6.294398 -0.660196 -1.807519 25 1 0 6.445643 -2.556533 -0.215725 26 1 0 4.398082 -3.366189 0.923515 27 1 0 2.226110 -2.289784 0.483778 28 6 0 -1.601508 0.912790 -0.802935 29 6 0 -1.684736 1.043059 -2.190937 30 6 0 -2.477174 2.033328 -2.757479 31 6 0 -3.201104 2.900253 -1.945978 32 6 0 -3.124224 2.773083 -0.563538 33 6 0 -2.324825 1.787764 0.008548 34 1 0 -2.282461 1.701853 1.086209 35 1 0 -3.690367 3.439658 0.076653 36 1 0 -3.821564 3.670394 -2.388462 37 1 0 -2.526681 2.127229 -3.835589 38 1 0 -1.130961 0.368632 -2.832933 39 6 0 -1.707436 -1.855347 -0.542695 40 6 0 -1.311836 -3.045021 -1.162610 41 6 0 -2.225796 -4.071052 -1.396252 42 6 0 -3.554047 -3.929675 -1.015355 43 6 0 -3.964035 -2.751815 -0.397675 44 6 0 -3.049787 -1.731517 -0.166741 45 1 0 -3.397487 -0.823965 0.312199 46 1 0 -4.998005 -2.625208 -0.098133 47 1 0 -4.265087 -4.726439 -1.200090 48 1 0 -1.893294 -4.981594 -1.881603 49 1 0 -0.284614 -3.171594 -1.471914 50 6 0 -0.570761 -0.595282 1.691908 51 6 0 -0.770590 -1.846235 2.282093 52 6 0 -0.760664 -1.987421 3.666969 53 6 0 -0.584452 -0.876744 4.481798 54 6 0 -0.388773 0.374729 3.903975 55 6 0 -0.356683 0.511222 2.522292 56 1 0 -0.145292 1.481991 2.094418 57 1 0 -0.240664 1.246303 4.530597 58 1 0 -0.590201 -0.984273 5.560040 59 1 0 -0.901266 -2.968615 4.104606 60 1 0 -0.938498 -2.718158 1.665421 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1327548 0.1222139 0.0963422 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -77.14469 -19.15399 -19.14141 -19.09297 -10.28289 Alpha occ. eigenvalues -- -10.22759 -10.22025 -10.19744 -10.19283 -10.18904 Alpha occ. eigenvalues -- -10.18895 -10.18777 -10.18655 -10.18620 -10.18540 Alpha occ. eigenvalues -- -10.18283 -10.18249 -10.18108 -10.18070 -10.18009 Alpha occ. eigenvalues -- -10.17530 -10.17447 -10.17399 -10.17355 -10.17311 Alpha occ. eigenvalues -- -10.17307 -10.17278 -10.17149 -10.17137 -10.17122 Alpha occ. eigenvalues -- -10.17113 -10.16690 -10.15816 -6.62636 -4.78899 Alpha occ. eigenvalues -- -4.78796 -4.78647 -1.09044 -1.04683 -1.00353 Alpha occ. eigenvalues -- -0.87603 -0.86888 -0.86123 -0.85754 -0.79005 Alpha occ. eigenvalues -- -0.78728 -0.77107 -0.76387 -0.76092 -0.75735 Alpha occ. eigenvalues -- -0.74830 -0.74790 -0.74697 -0.73222 -0.68313 Alpha occ. eigenvalues -- -0.65564 -0.62468 -0.62182 -0.61776 -0.61258 Alpha occ. eigenvalues -- -0.60982 -0.60608 -0.60166 -0.58476 -0.57438 Alpha occ. eigenvalues -- -0.55091 -0.53687 -0.52990 -0.52169 -0.51592 Alpha occ. eigenvalues -- -0.50390 -0.48959 -0.48277 -0.47305 -0.47177 Alpha occ. eigenvalues -- -0.46880 -0.46365 -0.46233 -0.45787 -0.45129 Alpha occ. eigenvalues -- -0.44939 -0.44474 -0.44129 -0.43734 -0.43297 Alpha occ. eigenvalues -- -0.42815 -0.42337 -0.42285 -0.41802 -0.41356 Alpha occ. eigenvalues -- -0.40129 -0.39770 -0.39298 -0.38793 -0.37986 Alpha occ. eigenvalues -- -0.37703 -0.37064 -0.36917 -0.36562 -0.36147 Alpha occ. eigenvalues -- -0.35924 -0.35695 -0.35065 -0.34846 -0.34654 Alpha occ. eigenvalues -- -0.34273 -0.33303 -0.32660 -0.30664 -0.29674 Alpha occ. eigenvalues -- -0.27943 -0.27465 -0.27186 -0.26843 -0.26386 Alpha occ. eigenvalues -- -0.25780 -0.25604 -0.25280 -0.24744 -0.22380 Alpha virt. eigenvalues -- -0.04985 -0.03442 -0.02871 -0.02448 -0.01958 Alpha virt. eigenvalues -- -0.01584 -0.01513 -0.00853 -0.00748 0.00230 Alpha virt. eigenvalues -- 0.00423 0.00568 0.00895 0.01524 0.02109 Alpha virt. eigenvalues -- 0.02199 0.02439 0.03038 0.03082 0.03395 Alpha virt. eigenvalues -- 0.03752 0.04183 0.04400 0.04623 0.04998 Alpha virt. eigenvalues -- 0.05195 0.05232 0.05713 0.06263 0.06390 Alpha virt. eigenvalues -- 0.06473 0.06928 0.07017 0.07433 0.07605 Alpha virt. eigenvalues -- 0.08034 0.08139 0.08642 0.08878 0.08960 Alpha virt. eigenvalues -- 0.09152 0.09385 0.09484 0.09887 0.09919 Alpha virt. eigenvalues -- 0.10255 0.10278 0.10792 0.11021 0.11309 Alpha virt. eigenvalues -- 0.11435 0.11781 0.12119 0.12307 0.12444 Alpha virt. eigenvalues -- 0.12817 0.12894 0.13348 0.13424 0.13495 Alpha virt. eigenvalues -- 0.13667 0.13910 0.14087 0.14316 0.14768 Alpha virt. eigenvalues -- 0.14865 0.15002 0.15157 0.15598 0.15750 Alpha virt. eigenvalues -- 0.15935 0.16169 0.16478 0.16653 0.16891 Alpha virt. eigenvalues -- 0.16924 0.17257 0.17297 0.17488 0.17664 Alpha virt. eigenvalues -- 0.17852 0.18185 0.18357 0.18541 0.18731 Alpha virt. eigenvalues -- 0.18843 0.18920 0.19241 0.19407 0.19492 Alpha virt. eigenvalues -- 0.19832 0.20067 0.20111 0.20280 0.20320 Alpha virt. eigenvalues -- 0.20546 0.20796 0.20917 0.21030 0.21216 Alpha virt. eigenvalues -- 0.21381 0.21664 0.21724 0.21885 0.22205 Alpha virt. eigenvalues -- 0.22436 0.22536 0.22755 0.22803 0.22953 Alpha virt. eigenvalues -- 0.23214 0.23394 0.23590 0.23679 0.23934 Alpha virt. eigenvalues -- 0.24140 0.24379 0.24648 0.24760 0.25063 Alpha virt. eigenvalues -- 0.25461 0.25500 0.25859 0.25878 0.26077 Alpha virt. eigenvalues -- 0.26383 0.26750 0.26814 0.27063 0.27443 Alpha virt. eigenvalues -- 0.27513 0.27702 0.28117 0.28298 0.28382 Alpha virt. eigenvalues -- 0.28445 0.28710 0.29013 0.29367 0.29589 Alpha virt. eigenvalues -- 0.29825 0.29890 0.30160 0.30493 0.30637 Alpha virt. eigenvalues -- 0.30807 0.31076 0.31141 0.31324 0.31393 Alpha virt. eigenvalues -- 0.31926 0.32124 0.32354 0.32408 0.32880 Alpha virt. eigenvalues -- 0.33123 0.33483 0.33678 0.33888 0.34043 Alpha virt. eigenvalues -- 0.34388 0.34787 0.35294 0.35718 0.35725 Alpha virt. eigenvalues -- 0.35998 0.36268 0.36934 0.37298 0.37641 Alpha virt. eigenvalues -- 0.38105 0.38434 0.39051 0.39110 0.39625 Alpha virt. eigenvalues -- 0.39913 0.40318 0.40663 0.41051 0.41463 Alpha virt. eigenvalues -- 0.41606 0.42000 0.42410 0.43355 0.44031 Alpha virt. eigenvalues -- 0.44662 0.44851 0.45486 0.45576 0.46328 Alpha virt. eigenvalues -- 0.46632 0.47026 0.47437 0.48072 0.48408 Alpha virt. eigenvalues -- 0.48754 0.49257 0.49948 0.50305 0.50599 Alpha virt. eigenvalues -- 0.50821 0.51038 0.51327 0.51688 0.51984 Alpha virt. eigenvalues -- 0.52050 0.52254 0.52509 0.52785 0.52935 Alpha virt. eigenvalues -- 0.53081 0.53286 0.53496 0.53785 0.53900 Alpha virt. eigenvalues -- 0.54733 0.55187 0.55246 0.55901 0.56142 Alpha virt. eigenvalues -- 0.56512 0.56802 0.57088 0.57111 0.57342 Alpha virt. eigenvalues -- 0.57481 0.58160 0.58565 0.59075 0.59316 Alpha virt. eigenvalues -- 0.59475 0.60006 0.60375 0.60548 0.60889 Alpha virt. eigenvalues -- 0.61375 0.61763 0.62090 0.62373 0.62708 Alpha virt. eigenvalues -- 0.63072 0.63288 0.63575 0.63678 0.63843 Alpha virt. eigenvalues -- 0.64078 0.64196 0.64666 0.64718 0.65153 Alpha virt. eigenvalues -- 0.65319 0.65565 0.65709 0.65999 0.66322 Alpha virt. eigenvalues -- 0.66457 0.66629 0.66831 0.67380 0.67482 Alpha virt. eigenvalues -- 0.67816 0.67943 0.68288 0.68486 0.68701 Alpha virt. eigenvalues -- 0.69092 0.69350 0.69786 0.70055 0.70384 Alpha virt. eigenvalues -- 0.70629 0.70985 0.71203 0.71453 0.71846 Alpha virt. eigenvalues -- 0.72114 0.72390 0.72797 0.73041 0.73160 Alpha virt. eigenvalues -- 0.73367 0.73675 0.74065 0.74204 0.74757 Alpha virt. eigenvalues -- 0.75105 0.75182 0.75566 0.75778 0.76284 Alpha virt. eigenvalues -- 0.76675 0.76873 0.77156 0.77617 0.77748 Alpha virt. eigenvalues -- 0.78159 0.78245 0.78817 0.79149 0.79353 Alpha virt. eigenvalues -- 0.79408 0.79713 0.79911 0.80083 0.80187 Alpha virt. eigenvalues -- 0.80603 0.80965 0.81069 0.81591 0.81683 Alpha virt. eigenvalues -- 0.81835 0.81932 0.82453 0.82609 0.82813 Alpha virt. eigenvalues -- 0.83049 0.83307 0.83487 0.83888 0.84019 Alpha virt. eigenvalues -- 0.84598 0.84878 0.84981 0.85411 0.85702 Alpha virt. eigenvalues -- 0.85741 0.86356 0.86556 0.86770 0.87163 Alpha virt. eigenvalues -- 0.87752 0.88056 0.88360 0.89019 0.89221 Alpha virt. eigenvalues -- 0.89612 0.90085 0.90635 0.91325 0.91726 Alpha virt. eigenvalues -- 0.91843 0.92428 0.92726 0.93067 0.93547 Alpha virt. eigenvalues -- 0.93899 0.94951 0.95286 0.95393 0.95980 Alpha virt. eigenvalues -- 0.96723 0.97045 0.97944 0.98701 0.98930 Alpha virt. eigenvalues -- 0.99837 1.00625 1.00865 1.01759 1.02474 Alpha virt. eigenvalues -- 1.02799 1.03170 1.03454 1.03808 1.04428 Alpha virt. eigenvalues -- 1.04956 1.05599 1.05698 1.06346 1.07348 Alpha virt. eigenvalues -- 1.07538 1.07841 1.08846 1.09601 1.11641 Alpha virt. eigenvalues -- 1.12000 1.13113 1.13201 1.14147 1.14690 Alpha virt. eigenvalues -- 1.15175 1.15409 1.16038 1.16639 1.16722 Alpha virt. eigenvalues -- 1.17136 1.18247 1.18703 1.19530 1.19997 Alpha virt. eigenvalues -- 1.20201 1.20455 1.20945 1.21108 1.21960 Alpha virt. eigenvalues -- 1.22308 1.22493 1.23454 1.23642 1.24254 Alpha virt. eigenvalues -- 1.24765 1.25239 1.25505 1.25758 1.25872 Alpha virt. eigenvalues -- 1.26533 1.26901 1.27456 1.27885 1.28617 Alpha virt. eigenvalues -- 1.28765 1.29078 1.29922 1.30504 1.30739 Alpha virt. eigenvalues -- 1.31217 1.31498 1.32146 1.32795 1.33151 Alpha virt. eigenvalues -- 1.33271 1.33551 1.34012 1.34274 1.34603 Alpha virt. eigenvalues -- 1.35062 1.35660 1.36029 1.36265 1.36404 Alpha virt. eigenvalues -- 1.36601 1.36716 1.37310 1.37634 1.37760 Alpha virt. eigenvalues -- 1.38002 1.38859 1.39039 1.39827 1.40003 Alpha virt. eigenvalues -- 1.40339 1.40438 1.41274 1.41827 1.42237 Alpha virt. eigenvalues -- 1.42703 1.43508 1.43764 1.44519 1.45327 Alpha virt. eigenvalues -- 1.45590 1.46808 1.47056 1.47615 1.48029 Alpha virt. eigenvalues -- 1.49141 1.49833 1.50315 1.50548 1.51157 Alpha virt. eigenvalues -- 1.52225 1.52627 1.53481 1.53866 1.54812 Alpha virt. eigenvalues -- 1.55158 1.55862 1.56218 1.56356 1.56432 Alpha virt. eigenvalues -- 1.57179 1.57469 1.57909 1.58160 1.58482 Alpha virt. eigenvalues -- 1.58902 1.59164 1.59871 1.60228 1.60534 Alpha virt. eigenvalues -- 1.60960 1.62139 1.62195 1.63217 1.63554 Alpha virt. eigenvalues -- 1.64230 1.64709 1.65046 1.66952 1.67463 Alpha virt. eigenvalues -- 1.68557 1.68582 1.68953 1.69525 1.69976 Alpha virt. eigenvalues -- 1.70631 1.71159 1.72108 1.72893 1.73420 Alpha virt. eigenvalues -- 1.74222 1.75441 1.75618 1.77166 1.78294 Alpha virt. eigenvalues -- 1.79410 1.79677 1.79804 1.80773 1.80879 Alpha virt. eigenvalues -- 1.81846 1.82964 1.83281 1.83569 1.84861 Alpha virt. eigenvalues -- 1.87013 1.87151 1.87800 1.88833 1.90814 Alpha virt. eigenvalues -- 1.91161 1.91827 1.93143 1.94232 1.94428 Alpha virt. eigenvalues -- 1.95743 1.96977 1.97680 1.99321 1.99984 Alpha virt. eigenvalues -- 2.00893 2.02147 2.03105 2.03275 2.03915 Alpha virt. eigenvalues -- 2.04890 2.07280 2.07462 2.09449 2.11370 Alpha virt. eigenvalues -- 2.12181 2.12687 2.13758 2.15171 2.16933 Alpha virt. eigenvalues -- 2.17532 2.17627 2.18405 2.19322 2.20462 Alpha virt. eigenvalues -- 2.23403 2.23974 2.24374 2.25495 2.25746 Alpha virt. eigenvalues -- 2.27209 2.27544 2.27976 2.29642 2.31652 Alpha virt. eigenvalues -- 2.32449 2.32974 2.33640 2.34107 2.35286 Alpha virt. eigenvalues -- 2.35363 2.36812 2.37688 2.37878 2.39051 Alpha virt. eigenvalues -- 2.39172 2.39631 2.41143 2.41652 2.42903 Alpha virt. eigenvalues -- 2.45322 2.46939 2.47668 2.48864 2.50951 Alpha virt. eigenvalues -- 2.51537 2.51996 2.52736 2.53979 2.55626 Alpha virt. eigenvalues -- 2.57158 2.58636 2.59428 2.61591 2.62189 Alpha virt. eigenvalues -- 2.62804 2.64291 2.66051 2.66456 2.66799 Alpha virt. eigenvalues -- 2.67047 2.67405 2.67578 2.68286 2.69053 Alpha virt. eigenvalues -- 2.69221 2.69980 2.71001 2.72199 2.72719 Alpha virt. eigenvalues -- 2.73298 2.73642 2.74300 2.74487 2.75230 Alpha virt. eigenvalues -- 2.75755 2.75979 2.76306 2.76759 2.77032 Alpha virt. eigenvalues -- 2.77649 2.77950 2.78451 2.78724 2.79220 Alpha virt. eigenvalues -- 2.80372 2.82215 2.83224 2.83806 2.84835 Alpha virt. eigenvalues -- 2.84967 2.85061 2.85556 2.85761 2.86029 Alpha virt. eigenvalues -- 2.86459 2.86533 2.86902 2.88363 2.89571 Alpha virt. eigenvalues -- 2.90714 2.91059 2.91680 2.92052 2.92851 Alpha virt. eigenvalues -- 2.93353 2.93975 2.94914 2.95267 2.95806 Alpha virt. eigenvalues -- 2.96245 2.97254 2.98159 2.98203 2.99068 Alpha virt. eigenvalues -- 2.99724 2.99893 3.01370 3.01918 3.03462 Alpha virt. eigenvalues -- 3.05177 3.06120 3.08171 3.08690 3.09160 Alpha virt. eigenvalues -- 3.10925 3.12271 3.12937 3.13321 3.13565 Alpha virt. eigenvalues -- 3.13811 3.14202 3.14922 3.15755 3.16694 Alpha virt. eigenvalues -- 3.17532 3.18365 3.18786 3.19743 3.20549 Alpha virt. eigenvalues -- 3.21317 3.21945 3.22508 3.22720 3.23585 Alpha virt. eigenvalues -- 3.23819 3.24107 3.24555 3.25284 3.26408 Alpha virt. eigenvalues -- 3.26854 3.27242 3.27968 3.28822 3.29196 Alpha virt. eigenvalues -- 3.29862 3.30390 3.30826 3.31177 3.31896 Alpha virt. eigenvalues -- 3.32195 3.32558 3.32888 3.33526 3.33743 Alpha virt. eigenvalues -- 3.34403 3.34732 3.35024 3.35399 3.36088 Alpha virt. eigenvalues -- 3.36339 3.36638 3.36994 3.37802 3.38621 Alpha virt. eigenvalues -- 3.38931 3.39329 3.39616 3.40031 3.40812 Alpha virt. eigenvalues -- 3.41201 3.41611 3.42401 3.43079 3.43300 Alpha virt. eigenvalues -- 3.43662 3.43950 3.44866 3.44929 3.46001 Alpha virt. eigenvalues -- 3.47257 3.47332 3.47856 3.48489 3.48943 Alpha virt. eigenvalues -- 3.50033 3.50392 3.51114 3.51319 3.52030 Alpha virt. eigenvalues -- 3.52993 3.53565 3.54042 3.54843 3.55438 Alpha virt. eigenvalues -- 3.56010 3.56699 3.57485 3.57914 3.58288 Alpha virt. eigenvalues -- 3.58526 3.58871 3.59315 3.59557 3.59776 Alpha virt. eigenvalues -- 3.60464 3.60680 3.60810 3.61331 3.61540 Alpha virt. eigenvalues -- 3.62097 3.62751 3.63466 3.63738 3.64202 Alpha virt. eigenvalues -- 3.64456 3.64963 3.65411 3.65838 3.66916 Alpha virt. eigenvalues -- 3.67439 3.67492 3.68536 3.69235 3.70163 Alpha virt. eigenvalues -- 3.70330 3.71115 3.71294 3.72006 3.72492 Alpha virt. eigenvalues -- 3.73343 3.74207 3.75394 3.75785 3.75842 Alpha virt. eigenvalues -- 3.76702 3.76911 3.77291 3.77401 3.78207 Alpha virt. eigenvalues -- 3.78324 3.78820 3.79384 3.79930 3.80246 Alpha virt. eigenvalues -- 3.80899 3.81421 3.82713 3.83551 3.84750 Alpha virt. eigenvalues -- 3.85368 3.86444 3.87312 3.87821 3.88038 Alpha virt. eigenvalues -- 3.88595 3.89080 3.89778 3.90425 3.90948 Alpha virt. eigenvalues -- 3.91753 3.92301 3.93218 3.93626 3.94136 Alpha virt. eigenvalues -- 3.94862 3.95262 3.95339 3.96148 3.96429 Alpha virt. eigenvalues -- 3.96692 3.96857 3.97907 3.97969 3.98673 Alpha virt. eigenvalues -- 3.98782 3.99065 4.00343 4.01069 4.02327 Alpha virt. eigenvalues -- 4.03409 4.03487 4.04599 4.05787 4.08488 Alpha virt. eigenvalues -- 4.08903 4.09661 4.11008 4.14315 4.14742 Alpha virt. eigenvalues -- 4.18327 4.19478 4.20976 4.22034 4.23394 Alpha virt. eigenvalues -- 4.24019 4.24301 4.25360 4.31647 4.44504 Alpha virt. eigenvalues -- 4.47181 4.48191 4.50676 4.51091 4.53815 Alpha virt. eigenvalues -- 4.54373 4.54503 4.55032 4.60390 4.62891 Alpha virt. eigenvalues -- 4.64319 4.65528 4.66964 4.71753 4.81878 Alpha virt. eigenvalues -- 4.84126 4.84321 4.85166 4.85657 4.85949 Alpha virt. eigenvalues -- 4.86013 4.91955 5.15882 5.22810 5.26679 Alpha virt. eigenvalues -- 5.27710 5.28846 5.29213 5.31310 5.38915 Alpha virt. eigenvalues -- 5.45484 5.49744 5.68194 5.82782 6.15458 Alpha virt. eigenvalues -- 6.83249 6.93819 6.98729 7.02198 7.04862 Alpha virt. eigenvalues -- 7.07803 7.09594 7.15860 7.18620 7.20344 Alpha virt. eigenvalues -- 7.27366 7.32990 7.46071 7.50181 7.55193 Alpha virt. eigenvalues -- 7.83740 14.45536 14.56893 14.58655 23.70044 Alpha virt. eigenvalues -- 23.71114 23.73648 23.78068 23.93356 23.94586 Alpha virt. eigenvalues -- 24.00148 24.00689 24.01003 24.01158 24.01927 Alpha virt. eigenvalues -- 24.02169 24.03370 24.03766 24.06586 24.07420 Alpha virt. eigenvalues -- 24.09629 24.10388 24.11214 24.11671 24.12240 Alpha virt. eigenvalues -- 24.12590 24.13302 24.13392 24.14004 24.14854 Alpha virt. eigenvalues -- 24.15416 24.20288 24.20525 50.06629 50.09305 Alpha virt. eigenvalues -- 50.13707 164.02292 Condensed to atoms (all electrons): Mulliken charges: 1 1 P 1.053270 2 O -0.157852 3 C 0.212035 4 C 0.041231 5 C -0.273818 6 O -0.387496 7 O -0.290225 8 C 0.148193 9 C -0.507677 10 H 0.119496 11 H 0.129239 12 H 0.126881 13 H 0.131638 14 H 0.137376 15 H 0.136750 16 H 0.135157 17 C 0.612185 18 C -0.351482 19 C -0.318489 20 C -0.087313 21 C -0.175086 22 C -0.401041 23 H 0.093986 24 H 0.083180 25 H 0.081998 26 H 0.081462 27 H 0.123604 28 C 1.195264 29 C -0.458498 30 C -0.453638 31 C -0.100652 32 C -0.435123 33 C -0.428886 34 H 0.145893 35 H 0.087809 36 H 0.086361 37 H 0.087079 38 H 0.131576 39 C 0.963451 40 C -0.186920 41 C -0.752365 42 C -0.079619 43 C -0.208053 44 C -0.461522 45 H 0.114859 46 H 0.081884 47 H 0.083132 48 H 0.083860 49 H 0.134960 50 C 0.361477 51 C -0.256000 52 C -0.095788 53 C 0.008873 54 C -0.300315 55 C -0.442516 56 H 0.189108 57 H 0.089917 58 H 0.088411 59 H 0.089610 60 H 0.139167 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.053270 2 O -0.157852 3 C 0.347192 4 C 0.177982 5 C -0.273818 6 O -0.387496 7 O -0.290225 8 C 0.417207 9 C -0.132061 17 C 0.612185 18 C -0.227878 19 C -0.237027 20 C -0.005316 21 C -0.091906 22 C -0.307055 28 C 1.195264 29 C -0.326922 30 C -0.366559 31 C -0.014291 32 C -0.347314 33 C -0.282993 39 C 0.963451 40 C -0.051960 41 C -0.668506 42 C 0.003513 43 C -0.126169 44 C -0.346663 50 C 0.361477 51 C -0.116833 52 C -0.006178 53 C 0.097285 54 C -0.210397 55 C -0.253407 Electronic spatial extent (au): = 13353.3704 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6222 Y= 0.2599 Z= 2.7490 Tot= 3.2025 Quadrupole moment (field-independent basis, Debye-Ang): XX= -193.9752 YY= -187.9252 ZZ= -194.0746 XY= -4.5967 XZ= 0.6627 YZ= 1.3816 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9835 YY= 4.0664 ZZ= -2.0829 XY= -4.5967 XZ= 0.6627 YZ= 1.3816 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 37.0676 YYY= 48.4660 ZZZ= 34.3707 XYY= -25.7519 XXY= 5.3380 XXZ= -20.1280 XZZ= -9.5231 YZZ= 7.9407 YYZ= 23.4744 XYZ= 2.0049 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7416.4464 YYYY= -6476.7458 ZZZZ= -3598.3192 XXXY= -49.8625 XXXZ= -102.4752 YYYX= 58.5249 YYYZ= 91.1833 ZZZX= 7.0983 ZZZY= -80.8445 XXYY= -2294.8736 XXZZ= -2020.1414 YYZZ= -1790.3877 XXYZ= -55.3854 YYXZ= 119.0490 ZZXY= -19.4914 N-N= 3.622777261960D+03 E-N=-1.119289401279D+04 KE= 1.682532023283D+03 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C29H27O3P1\BESSELMAN\27 -Jan-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C29H27 O3P Wittig lab trans-oxaphosphetane B3LYP/6-311+G(2d,p)\\0,1\P,-0.0214 402568,-0.0081276679,-0.0077127932\O,-0.0055148328,0.0124436964,1.6409 784649\C,1.4161314107,-0.0028434014,2.0018856378\C,2.0348420472,0.1119 228143,0.6322982417\C,2.9826626818,-0.9500631903,0.2580926983\O,3.1225 310979,-2.0171120967,0.8195600908\O,3.6975648783,-0.6190271328,-0.8552 233621\C,4.623614782,-1.6202956191,-1.3302048172\C,5.336045841,-1.0537 052791,-2.5400562502\H,4.6304259722,-0.8203535569,-3.3400537734\H,5.88 08092741,-0.1429480383,-2.283926901\H,6.0526027048,-1.784833865,-2.921 5779188\H,5.3202797078,-1.8631563872,-0.5260441231\H,4.066850769,-2.52 74550454,-1.5719154336\H,2.4243735521,1.097753995,0.3987819088\H,1.630 7404618,-0.977182061,2.4407834599\C,1.7373436929,1.0876582514,2.992228 2694\C,1.1587565057,2.3552360514,2.911091531\C,1.5148724327,3.35347758 03,3.8108762399\C,2.4570219759,3.100402598,4.803534884\C,3.0360162787, 1.8391004245,4.8936574638\C,2.6737944212,0.8396404255,3.9967215484\H,3 .1228282103,-0.1445438561,4.0754070402\H,3.764904674,1.6292680948,5.66 77354723\H,2.732951266,3.8789994367,5.5047698801\H,1.0536708626,4.3316 26327,3.7381166924\H,0.4178884546,2.5603488695,2.148199868\C,0.1848578 248,-1.6304397029,-0.8427458806\C,-0.0340139848,-2.7722637434,-0.06893 66427\C,0.1073464006,-4.036655255,-0.6265121189\C,0.4616581443,-4.1762 623286,-1.9640993686\C,0.6778200796,-3.0427951927,-2.7398246361\C,0.54 56237167,-1.7740420143,-2.1830814972\H,0.7130736185,-0.9044976452,-2.8 046782739\H,0.947370047,-3.1418186683,-3.7849181427\H,0.5686156186,-5. 1626837251,-2.399315456\H,-0.0586466347,-4.9136144273,-0.0125265037\H, -0.3176001617,-2.6754571073,0.9721613287\C,-1.920452756,-0.0239978764, 0.0107983838\C,-2.6878904743,0.2962111457,1.1353537183\C,-4.0805349981 ,0.2914282516,1.0790485427\C,-4.7353034862,-0.0334359073,-0.1020784109 \C,-3.9862410627,-0.3549174685,-1.2301426048\C,-2.5982577924,-0.349034 6057,-1.1696724678\H,-2.0404938727,-0.6073140477,-2.0619281048\H,-4.48 28749084,-0.6142276132,-2.1580229856\H,-5.8182106125,-0.0401489496,-0. 144577038\H,-4.65132233,0.5403431973,1.9664342149\H,-2.1973317452,0.54 54682959,2.0649224559\C,0.1704899095,1.4466971812,-1.1460346697\C,-0.7 861646798,2.465381196,-1.1611991331\C,-0.622159054,3.5810209442,-1.977 5099439\C,0.4819665669,3.6790516636,-2.8141087123\C,1.4387658486,2.667 6803858,-2.8097512294\C,1.2982149727,1.5738514695,-1.9656602605\H,2.08 17168891,0.8286191413,-1.9355219113\H,2.3089316907,2.7389900082,-3.451 5928136\H,0.6030034121,4.5409736992,-3.459585726\H,-1.3672084405,4.367 6049496,-1.9626322811\H,-1.66712766,2.3937195567,-0.5387082054\\Versio n=ES64L-G16RevC.01\State=1-A\HF=-1688.7660754\RMSD=4.286e-09\RMSF=3.81 9e-06\Dipole=-0.1172316,0.4989856,-1.1509735\Quadrupole=-1.7415926,0.6 63408,1.0781847,-0.9589581,-2.9000503,2.861153\PG=C01 [X(C29H27O3P1)]\ \@ The archive entry for this job was punched. THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 2 days 10 hours 48 minutes 43.2 seconds. Elapsed time: 2 days 10 hours 58 minutes 49.5 seconds. File lengths (MBytes): RWF= 663 Int= 0 D2E= 0 Chk= 94 Scr= 1 Normal termination of Gaussian 16 at Sat Jan 27 00:23:54 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/93727/Gau-102735.chk" ------------------------------------------------------------- C29H27O3P Wittig lab trans-oxaphosphetane B3LYP/6-311+G(2d,p) ------------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). P,0,-0.0214402568,-0.0081276679,-0.0077127932 O,0,-0.0055148328,0.0124436964,1.6409784649 C,0,1.4161314107,-0.0028434014,2.0018856378 C,0,2.0348420472,0.1119228143,0.6322982417 C,0,2.9826626818,-0.9500631903,0.2580926983 O,0,3.1225310979,-2.0171120967,0.8195600908 O,0,3.6975648783,-0.6190271328,-0.8552233621 C,0,4.623614782,-1.6202956191,-1.3302048172 C,0,5.336045841,-1.0537052791,-2.5400562502 H,0,4.6304259722,-0.8203535569,-3.3400537734 H,0,5.8808092741,-0.1429480383,-2.283926901 H,0,6.0526027048,-1.784833865,-2.9215779188 H,0,5.3202797078,-1.8631563872,-0.5260441231 H,0,4.066850769,-2.5274550454,-1.5719154336 H,0,2.4243735521,1.097753995,0.3987819088 H,0,1.6307404618,-0.977182061,2.4407834599 C,0,1.7373436929,1.0876582514,2.9922282694 C,0,1.1587565057,2.3552360514,2.911091531 C,0,1.5148724327,3.3534775803,3.8108762399 C,0,2.4570219759,3.100402598,4.803534884 C,0,3.0360162787,1.8391004245,4.8936574638 C,0,2.6737944212,0.8396404255,3.9967215484 H,0,3.1228282103,-0.1445438561,4.0754070402 H,0,3.764904674,1.6292680948,5.6677354723 H,0,2.732951266,3.8789994367,5.5047698801 H,0,1.0536708626,4.331626327,3.7381166924 H,0,0.4178884546,2.5603488695,2.148199868 C,0,0.1848578248,-1.6304397029,-0.8427458806 C,0,-0.0340139848,-2.7722637434,-0.0689366427 C,0,0.1073464006,-4.036655255,-0.6265121189 C,0,0.4616581443,-4.1762623286,-1.9640993686 C,0,0.6778200796,-3.0427951927,-2.7398246361 C,0,0.5456237167,-1.7740420143,-2.1830814972 H,0,0.7130736185,-0.9044976452,-2.8046782739 H,0,0.947370047,-3.1418186683,-3.7849181427 H,0,0.5686156186,-5.1626837251,-2.399315456 H,0,-0.0586466347,-4.9136144273,-0.0125265037 H,0,-0.3176001617,-2.6754571073,0.9721613287 C,0,-1.920452756,-0.0239978764,0.0107983838 C,0,-2.6878904743,0.2962111457,1.1353537183 C,0,-4.0805349981,0.2914282516,1.0790485427 C,0,-4.7353034862,-0.0334359073,-0.1020784109 C,0,-3.9862410627,-0.3549174685,-1.2301426048 C,0,-2.5982577924,-0.3490346057,-1.1696724678 H,0,-2.0404938727,-0.6073140477,-2.0619281048 H,0,-4.4828749084,-0.6142276132,-2.1580229856 H,0,-5.8182106125,-0.0401489496,-0.144577038 H,0,-4.65132233,0.5403431973,1.9664342149 H,0,-2.1973317452,0.5454682959,2.0649224559 C,0,0.1704899095,1.4466971812,-1.1460346697 C,0,-0.7861646798,2.465381196,-1.1611991331 C,0,-0.622159054,3.5810209442,-1.9775099439 C,0,0.4819665669,3.6790516636,-2.8141087123 C,0,1.4387658486,2.6676803858,-2.8097512294 C,0,1.2982149727,1.5738514695,-1.9656602605 H,0,2.0817168891,0.8286191413,-1.9355219113 H,0,2.3089316907,2.7389900082,-3.4515928136 H,0,0.6030034121,4.5409736992,-3.459585726 H,0,-1.3672084405,4.3676049496,-1.9626322811 H,0,-1.66712766,2.3937195567,-0.5387082054 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6489 calculate D2E/DX2 analytically ! ! R2 R(1,4) 2.1569 calculate D2E/DX2 analytically ! ! R3 R(1,28) 1.8362 calculate D2E/DX2 analytically ! ! R4 R(1,39) 1.8992 calculate D2E/DX2 analytically ! ! R5 R(1,50) 1.8572 calculate D2E/DX2 analytically ! ! R6 R(2,3) 1.4668 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5072 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.09 calculate D2E/DX2 analytically ! ! R9 R(3,17) 1.5077 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.4718 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0854 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.2138 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.3639 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.4442 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.514 calculate D2E/DX2 analytically ! ! R16 R(8,13) 1.0913 calculate D2E/DX2 analytically ! ! R17 R(8,14) 1.0915 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0919 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.0917 calculate D2E/DX2 analytically ! ! R20 R(9,12) 1.0925 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.3957 calculate D2E/DX2 analytically ! ! R22 R(17,22) 1.3955 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.3903 calculate D2E/DX2 analytically ! ! R24 R(18,27) 1.083 calculate D2E/DX2 analytically ! ! R25 R(19,20) 1.3918 calculate D2E/DX2 analytically ! ! R26 R(19,26) 1.0839 calculate D2E/DX2 analytically ! ! R27 R(20,21) 1.3908 calculate D2E/DX2 analytically ! ! R28 R(20,25) 1.0835 calculate D2E/DX2 analytically ! ! R29 R(21,22) 1.3909 calculate D2E/DX2 analytically ! ! R30 R(21,24) 1.0837 calculate D2E/DX2 analytically ! ! R31 R(22,23) 1.0846 calculate D2E/DX2 analytically ! ! R32 R(28,29) 1.3966 calculate D2E/DX2 analytically ! ! R33 R(28,33) 1.3954 calculate D2E/DX2 analytically ! ! R34 R(29,30) 1.3891 calculate D2E/DX2 analytically ! ! R35 R(29,38) 1.0834 calculate D2E/DX2 analytically ! ! R36 R(30,31) 1.3907 calculate D2E/DX2 analytically ! ! R37 R(30,37) 1.0833 calculate D2E/DX2 analytically ! ! R38 R(31,32) 1.3904 calculate D2E/DX2 analytically ! ! R39 R(31,36) 1.0835 calculate D2E/DX2 analytically ! ! R40 R(32,33) 1.3918 calculate D2E/DX2 analytically ! ! R41 R(32,35) 1.0838 calculate D2E/DX2 analytically ! ! R42 R(33,34) 1.0819 calculate D2E/DX2 analytically ! ! R43 R(39,40) 1.3986 calculate D2E/DX2 analytically ! ! R44 R(39,44) 1.3995 calculate D2E/DX2 analytically ! ! R45 R(40,41) 1.3938 calculate D2E/DX2 analytically ! ! R46 R(40,49) 1.0802 calculate D2E/DX2 analytically ! ! R47 R(41,42) 1.389 calculate D2E/DX2 analytically ! ! R48 R(41,48) 1.0841 calculate D2E/DX2 analytically ! ! R49 R(42,43) 1.3918 calculate D2E/DX2 analytically ! ! R50 R(42,47) 1.0838 calculate D2E/DX2 analytically ! ! R51 R(43,44) 1.3893 calculate D2E/DX2 analytically ! ! R52 R(43,46) 1.0839 calculate D2E/DX2 analytically ! ! R53 R(44,45) 1.0835 calculate D2E/DX2 analytically ! ! R54 R(50,51) 1.3975 calculate D2E/DX2 analytically ! ! R55 R(50,55) 1.3999 calculate D2E/DX2 analytically ! ! R56 R(51,52) 1.3921 calculate D2E/DX2 analytically ! ! R57 R(51,60) 1.0811 calculate D2E/DX2 analytically ! ! R58 R(52,53) 1.3887 calculate D2E/DX2 analytically ! ! R59 R(52,59) 1.0835 calculate D2E/DX2 analytically ! ! R60 R(53,54) 1.3922 calculate D2E/DX2 analytically ! ! R61 R(53,58) 1.0836 calculate D2E/DX2 analytically ! ! R62 R(54,55) 1.3888 calculate D2E/DX2 analytically ! ! R63 R(54,57) 1.0836 calculate D2E/DX2 analytically ! ! R64 R(55,56) 1.0817 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 72.1462 calculate D2E/DX2 analytically ! ! A2 A(2,1,28) 117.6866 calculate D2E/DX2 analytically ! ! A3 A(2,1,39) 90.0009 calculate D2E/DX2 analytically ! ! A4 A(2,1,50) 127.0191 calculate D2E/DX2 analytically ! ! A5 A(4,1,28) 94.4164 calculate D2E/DX2 analytically ! ! A6 A(4,1,39) 161.9588 calculate D2E/DX2 analytically ! ! A7 A(4,1,50) 92.278 calculate D2E/DX2 analytically ! ! A8 A(28,1,39) 96.2801 calculate D2E/DX2 analytically ! ! A9 A(28,1,50) 113.6875 calculate D2E/DX2 analytically ! ! A10 A(39,1,50) 96.653 calculate D2E/DX2 analytically ! ! A11 A(1,2,3) 104.7882 calculate D2E/DX2 analytically ! ! A12 A(2,3,4) 99.9903 calculate D2E/DX2 analytically ! ! A13 A(2,3,16) 107.411 calculate D2E/DX2 analytically ! ! A14 A(2,3,17) 111.135 calculate D2E/DX2 analytically ! ! A15 A(4,3,16) 110.6795 calculate D2E/DX2 analytically ! ! A16 A(4,3,17) 117.0227 calculate D2E/DX2 analytically ! ! A17 A(16,3,17) 109.8839 calculate D2E/DX2 analytically ! ! A18 A(1,4,3) 82.7642 calculate D2E/DX2 analytically ! ! A19 A(1,4,5) 119.8899 calculate D2E/DX2 analytically ! ! A20 A(1,4,15) 109.1988 calculate D2E/DX2 analytically ! ! A21 A(3,4,5) 116.1321 calculate D2E/DX2 analytically ! ! A22 A(3,4,15) 114.3285 calculate D2E/DX2 analytically ! ! A23 A(5,4,15) 111.6873 calculate D2E/DX2 analytically ! ! A24 A(4,5,6) 126.2207 calculate D2E/DX2 analytically ! ! A25 A(4,5,7) 111.7136 calculate D2E/DX2 analytically ! ! A26 A(6,5,7) 122.0424 calculate D2E/DX2 analytically ! ! A27 A(5,7,8) 115.8681 calculate D2E/DX2 analytically ! ! A28 A(7,8,9) 107.7633 calculate D2E/DX2 analytically ! ! A29 A(7,8,13) 108.7398 calculate D2E/DX2 analytically ! ! A30 A(7,8,14) 108.782 calculate D2E/DX2 analytically ! ! A31 A(9,8,13) 111.8215 calculate D2E/DX2 analytically ! ! A32 A(9,8,14) 111.9682 calculate D2E/DX2 analytically ! ! A33 A(13,8,14) 107.689 calculate D2E/DX2 analytically ! ! A34 A(8,9,10) 111.1825 calculate D2E/DX2 analytically ! ! A35 A(8,9,11) 111.0708 calculate D2E/DX2 analytically ! ! A36 A(8,9,12) 109.709 calculate D2E/DX2 analytically ! ! A37 A(10,9,11) 108.4247 calculate D2E/DX2 analytically ! ! A38 A(10,9,12) 108.1196 calculate D2E/DX2 analytically ! ! A39 A(11,9,12) 108.2365 calculate D2E/DX2 analytically ! ! A40 A(3,17,18) 122.0306 calculate D2E/DX2 analytically ! ! A41 A(3,17,22) 119.1584 calculate D2E/DX2 analytically ! ! A42 A(18,17,22) 118.7782 calculate D2E/DX2 analytically ! ! A43 A(17,18,19) 120.5488 calculate D2E/DX2 analytically ! ! A44 A(17,18,27) 119.7698 calculate D2E/DX2 analytically ! ! A45 A(19,18,27) 119.6777 calculate D2E/DX2 analytically ! ! A46 A(18,19,20) 120.2934 calculate D2E/DX2 analytically ! ! A47 A(18,19,26) 119.705 calculate D2E/DX2 analytically ! ! A48 A(20,19,26) 120.0015 calculate D2E/DX2 analytically ! ! A49 A(19,20,21) 119.5341 calculate D2E/DX2 analytically ! ! A50 A(19,20,25) 120.2186 calculate D2E/DX2 analytically ! ! A51 A(21,20,25) 120.2463 calculate D2E/DX2 analytically ! ! A52 A(20,21,22) 120.0974 calculate D2E/DX2 analytically ! ! A53 A(20,21,24) 120.1241 calculate D2E/DX2 analytically ! ! A54 A(22,21,24) 119.7766 calculate D2E/DX2 analytically ! ! A55 A(17,22,21) 120.7449 calculate D2E/DX2 analytically ! ! A56 A(17,22,23) 119.4255 calculate D2E/DX2 analytically ! ! A57 A(21,22,23) 119.8296 calculate D2E/DX2 analytically ! ! A58 A(1,28,29) 116.9211 calculate D2E/DX2 analytically ! ! A59 A(1,28,33) 123.832 calculate D2E/DX2 analytically ! ! A60 A(29,28,33) 119.2467 calculate D2E/DX2 analytically ! ! A61 A(28,29,30) 120.3871 calculate D2E/DX2 analytically ! ! A62 A(28,29,38) 120.028 calculate D2E/DX2 analytically ! ! A63 A(30,29,38) 119.5849 calculate D2E/DX2 analytically ! ! A64 A(29,30,31) 120.2221 calculate D2E/DX2 analytically ! ! A65 A(29,30,37) 119.5875 calculate D2E/DX2 analytically ! ! A66 A(31,30,37) 120.1904 calculate D2E/DX2 analytically ! ! A67 A(30,31,32) 119.6278 calculate D2E/DX2 analytically ! ! A68 A(30,31,36) 120.1908 calculate D2E/DX2 analytically ! ! A69 A(32,31,36) 120.1814 calculate D2E/DX2 analytically ! ! A70 A(31,32,33) 120.3437 calculate D2E/DX2 analytically ! ! A71 A(31,32,35) 120.1429 calculate D2E/DX2 analytically ! ! A72 A(33,32,35) 119.513 calculate D2E/DX2 analytically ! ! A73 A(28,33,32) 120.1705 calculate D2E/DX2 analytically ! ! A74 A(28,33,34) 120.6073 calculate D2E/DX2 analytically ! ! A75 A(32,33,34) 119.2174 calculate D2E/DX2 analytically ! ! A76 A(1,39,40) 123.6826 calculate D2E/DX2 analytically ! ! A77 A(1,39,44) 118.5549 calculate D2E/DX2 analytically ! ! A78 A(40,39,44) 117.7514 calculate D2E/DX2 analytically ! ! A79 A(39,40,41) 120.9971 calculate D2E/DX2 analytically ! ! A80 A(39,40,49) 119.7065 calculate D2E/DX2 analytically ! ! A81 A(41,40,49) 119.2953 calculate D2E/DX2 analytically ! ! A82 A(40,41,42) 120.4085 calculate D2E/DX2 analytically ! ! A83 A(40,41,48) 119.4875 calculate D2E/DX2 analytically ! ! A84 A(42,41,48) 120.1037 calculate D2E/DX2 analytically ! ! A85 A(41,42,43) 119.3107 calculate D2E/DX2 analytically ! ! A86 A(41,42,47) 120.3857 calculate D2E/DX2 analytically ! ! A87 A(43,42,47) 120.3032 calculate D2E/DX2 analytically ! ! A88 A(42,43,44) 120.0956 calculate D2E/DX2 analytically ! ! A89 A(42,43,46) 120.1668 calculate D2E/DX2 analytically ! ! A90 A(44,43,46) 119.7373 calculate D2E/DX2 analytically ! ! A91 A(39,44,43) 121.4367 calculate D2E/DX2 analytically ! ! A92 A(39,44,45) 120.0443 calculate D2E/DX2 analytically ! ! A93 A(43,44,45) 118.5186 calculate D2E/DX2 analytically ! ! A94 A(1,50,51) 120.4575 calculate D2E/DX2 analytically ! ! A95 A(1,50,55) 120.8817 calculate D2E/DX2 analytically ! ! A96 A(51,50,55) 118.612 calculate D2E/DX2 analytically ! ! A97 A(50,51,52) 120.6555 calculate D2E/DX2 analytically ! ! A98 A(50,51,60) 120.2152 calculate D2E/DX2 analytically ! ! A99 A(52,51,60) 119.129 calculate D2E/DX2 analytically ! ! A100 A(51,52,53) 120.2312 calculate D2E/DX2 analytically ! ! A101 A(51,52,59) 119.5197 calculate D2E/DX2 analytically ! ! A102 A(53,52,59) 120.2463 calculate D2E/DX2 analytically ! ! A103 A(52,53,54) 119.5527 calculate D2E/DX2 analytically ! ! A104 A(52,53,58) 120.2516 calculate D2E/DX2 analytically ! ! A105 A(54,53,58) 120.1933 calculate D2E/DX2 analytically ! ! A106 A(53,54,55) 120.2983 calculate D2E/DX2 analytically ! ! A107 A(53,54,57) 120.1458 calculate D2E/DX2 analytically ! ! A108 A(55,54,57) 119.5448 calculate D2E/DX2 analytically ! ! A109 A(50,55,54) 120.5922 calculate D2E/DX2 analytically ! ! A110 A(50,55,56) 120.3042 calculate D2E/DX2 analytically ! ! A111 A(54,55,56) 119.0937 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -3.9283 calculate D2E/DX2 analytically ! ! D2 D(28,1,2,3) 81.6182 calculate D2E/DX2 analytically ! ! D3 D(39,1,2,3) 178.7148 calculate D2E/DX2 analytically ! ! D4 D(50,1,2,3) -82.9412 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 3.7257 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,5) 119.7732 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,15) -109.5728 calculate D2E/DX2 analytically ! ! D8 D(28,1,4,3) -113.9664 calculate D2E/DX2 analytically ! ! D9 D(28,1,4,5) 2.0811 calculate D2E/DX2 analytically ! ! D10 D(28,1,4,15) 132.7351 calculate D2E/DX2 analytically ! ! D11 D(39,1,4,3) 12.2887 calculate D2E/DX2 analytically ! ! D12 D(39,1,4,5) 128.3362 calculate D2E/DX2 analytically ! ! D13 D(39,1,4,15) -101.0098 calculate D2E/DX2 analytically ! ! D14 D(50,1,4,3) 132.0587 calculate D2E/DX2 analytically ! ! D15 D(50,1,4,5) -111.8938 calculate D2E/DX2 analytically ! ! D16 D(50,1,4,15) 18.7602 calculate D2E/DX2 analytically ! ! D17 D(2,1,28,29) 17.5818 calculate D2E/DX2 analytically ! ! D18 D(2,1,28,33) -162.2336 calculate D2E/DX2 analytically ! ! D19 D(4,1,28,29) 89.7191 calculate D2E/DX2 analytically ! ! D20 D(4,1,28,33) -90.0963 calculate D2E/DX2 analytically ! ! D21 D(39,1,28,29) -75.7296 calculate D2E/DX2 analytically ! ! D22 D(39,1,28,33) 104.455 calculate D2E/DX2 analytically ! ! D23 D(50,1,28,29) -175.8408 calculate D2E/DX2 analytically ! ! D24 D(50,1,28,33) 4.3438 calculate D2E/DX2 analytically ! ! D25 D(2,1,39,40) 15.5881 calculate D2E/DX2 analytically ! ! D26 D(2,1,39,44) -165.652 calculate D2E/DX2 analytically ! ! D27 D(4,1,39,40) 7.4403 calculate D2E/DX2 analytically ! ! D28 D(4,1,39,44) -173.7998 calculate D2E/DX2 analytically ! ! D29 D(28,1,39,40) 133.4565 calculate D2E/DX2 analytically ! ! D30 D(28,1,39,44) -47.7836 calculate D2E/DX2 analytically ! ! D31 D(50,1,39,40) -111.7247 calculate D2E/DX2 analytically ! ! D32 D(50,1,39,44) 67.0352 calculate D2E/DX2 analytically ! ! D33 D(2,1,50,51) -64.4514 calculate D2E/DX2 analytically ! ! D34 D(2,1,50,55) 112.9754 calculate D2E/DX2 analytically ! ! D35 D(4,1,50,51) -133.7012 calculate D2E/DX2 analytically ! ! D36 D(4,1,50,55) 43.7256 calculate D2E/DX2 analytically ! ! D37 D(28,1,50,51) 130.4671 calculate D2E/DX2 analytically ! ! D38 D(28,1,50,55) -52.1061 calculate D2E/DX2 analytically ! ! D39 D(39,1,50,51) 30.5959 calculate D2E/DX2 analytically ! ! D40 D(39,1,50,55) -151.9774 calculate D2E/DX2 analytically ! ! D41 D(1,2,3,4) 5.4371 calculate D2E/DX2 analytically ! ! D42 D(1,2,3,16) -110.0962 calculate D2E/DX2 analytically ! ! D43 D(1,2,3,17) 129.6801 calculate D2E/DX2 analytically ! ! D44 D(2,3,4,1) -4.0483 calculate D2E/DX2 analytically ! ! D45 D(2,3,4,5) -123.8661 calculate D2E/DX2 analytically ! ! D46 D(2,3,4,15) 103.7934 calculate D2E/DX2 analytically ! ! D47 D(16,3,4,1) 108.9836 calculate D2E/DX2 analytically ! ! D48 D(16,3,4,5) -10.8341 calculate D2E/DX2 analytically ! ! D49 D(16,3,4,15) -143.1746 calculate D2E/DX2 analytically ! ! D50 D(17,3,4,1) -124.1032 calculate D2E/DX2 analytically ! ! D51 D(17,3,4,5) 116.0791 calculate D2E/DX2 analytically ! ! D52 D(17,3,4,15) -16.2614 calculate D2E/DX2 analytically ! ! D53 D(2,3,17,18) -38.7398 calculate D2E/DX2 analytically ! ! D54 D(2,3,17,22) 143.3687 calculate D2E/DX2 analytically ! ! D55 D(4,3,17,18) 75.2106 calculate D2E/DX2 analytically ! ! D56 D(4,3,17,22) -102.6809 calculate D2E/DX2 analytically ! ! D57 D(16,3,17,18) -157.4876 calculate D2E/DX2 analytically ! ! D58 D(16,3,17,22) 24.621 calculate D2E/DX2 analytically ! ! D59 D(1,4,5,6) -82.0871 calculate D2E/DX2 analytically ! ! D60 D(1,4,5,7) 96.1751 calculate D2E/DX2 analytically ! ! D61 D(3,4,5,6) 14.8147 calculate D2E/DX2 analytically ! ! D62 D(3,4,5,7) -166.923 calculate D2E/DX2 analytically ! ! D63 D(15,4,5,6) 148.3604 calculate D2E/DX2 analytically ! ! D64 D(15,4,5,7) -33.3773 calculate D2E/DX2 analytically ! ! D65 D(4,5,7,8) -177.9015 calculate D2E/DX2 analytically ! ! D66 D(6,5,7,8) 0.4447 calculate D2E/DX2 analytically ! ! D67 D(5,7,8,9) -178.6315 calculate D2E/DX2 analytically ! ! D68 D(5,7,8,13) -57.2417 calculate D2E/DX2 analytically ! ! D69 D(5,7,8,14) 59.7769 calculate D2E/DX2 analytically ! ! D70 D(7,8,9,10) -60.9039 calculate D2E/DX2 analytically ! ! D71 D(7,8,9,11) 59.9302 calculate D2E/DX2 analytically ! ! D72 D(7,8,9,12) 179.5506 calculate D2E/DX2 analytically ! ! D73 D(13,8,9,10) 179.646 calculate D2E/DX2 analytically ! ! D74 D(13,8,9,11) -59.5199 calculate D2E/DX2 analytically ! ! D75 D(13,8,9,12) 60.1005 calculate D2E/DX2 analytically ! ! D76 D(14,8,9,10) 58.6856 calculate D2E/DX2 analytically ! ! D77 D(14,8,9,11) 179.5197 calculate D2E/DX2 analytically ! ! D78 D(14,8,9,12) -60.8599 calculate D2E/DX2 analytically ! ! D79 D(3,17,18,19) -177.573 calculate D2E/DX2 analytically ! ! D80 D(3,17,18,27) 3.1254 calculate D2E/DX2 analytically ! ! D81 D(22,17,18,19) 0.3262 calculate D2E/DX2 analytically ! ! D82 D(22,17,18,27) -178.9754 calculate D2E/DX2 analytically ! ! D83 D(3,17,22,21) 177.3183 calculate D2E/DX2 analytically ! ! D84 D(3,17,22,23) -2.6298 calculate D2E/DX2 analytically ! ! D85 D(18,17,22,21) -0.6423 calculate D2E/DX2 analytically ! ! D86 D(18,17,22,23) 179.4096 calculate D2E/DX2 analytically ! ! D87 D(17,18,19,20) 0.1431 calculate D2E/DX2 analytically ! ! D88 D(17,18,19,26) -179.7253 calculate D2E/DX2 analytically ! ! D89 D(27,18,19,20) 179.4453 calculate D2E/DX2 analytically ! ! D90 D(27,18,19,26) -0.423 calculate D2E/DX2 analytically ! ! D91 D(18,19,20,21) -0.3026 calculate D2E/DX2 analytically ! ! D92 D(18,19,20,25) -179.9398 calculate D2E/DX2 analytically ! ! D93 D(26,19,20,21) 179.5653 calculate D2E/DX2 analytically ! ! D94 D(26,19,20,25) -0.0718 calculate D2E/DX2 analytically ! ! D95 D(19,20,21,22) -0.0111 calculate D2E/DX2 analytically ! ! D96 D(19,20,21,24) -179.5192 calculate D2E/DX2 analytically ! ! D97 D(25,20,21,22) 179.626 calculate D2E/DX2 analytically ! ! D98 D(25,20,21,24) 0.1179 calculate D2E/DX2 analytically ! ! D99 D(20,21,22,17) 0.4894 calculate D2E/DX2 analytically ! ! D100 D(20,21,22,23) -179.5626 calculate D2E/DX2 analytically ! ! D101 D(24,21,22,17) 179.9993 calculate D2E/DX2 analytically ! ! D102 D(24,21,22,23) -0.0528 calculate D2E/DX2 analytically ! ! D103 D(1,28,29,30) -179.7457 calculate D2E/DX2 analytically ! ! D104 D(1,28,29,38) 0.3666 calculate D2E/DX2 analytically ! ! D105 D(33,28,29,30) 0.0786 calculate D2E/DX2 analytically ! ! D106 D(33,28,29,38) -179.8092 calculate D2E/DX2 analytically ! ! D107 D(1,28,33,32) -179.8577 calculate D2E/DX2 analytically ! ! D108 D(1,28,33,34) -0.6613 calculate D2E/DX2 analytically ! ! D109 D(29,28,33,32) 0.331 calculate D2E/DX2 analytically ! ! D110 D(29,28,33,34) 179.5274 calculate D2E/DX2 analytically ! ! D111 D(28,29,30,31) -0.3437 calculate D2E/DX2 analytically ! ! D112 D(28,29,30,37) 179.563 calculate D2E/DX2 analytically ! ! D113 D(38,29,30,31) 179.5445 calculate D2E/DX2 analytically ! ! D114 D(38,29,30,37) -0.5488 calculate D2E/DX2 analytically ! ! D115 D(29,30,31,32) 0.1971 calculate D2E/DX2 analytically ! ! D116 D(29,30,31,36) -179.7999 calculate D2E/DX2 analytically ! ! D117 D(37,30,31,32) -179.709 calculate D2E/DX2 analytically ! ! D118 D(37,30,31,36) 0.294 calculate D2E/DX2 analytically ! ! D119 D(30,31,32,33) 0.2135 calculate D2E/DX2 analytically ! ! D120 D(30,31,32,35) -179.5645 calculate D2E/DX2 analytically ! ! D121 D(36,31,32,33) -179.7895 calculate D2E/DX2 analytically ! ! D122 D(36,31,32,35) 0.4326 calculate D2E/DX2 analytically ! ! D123 D(31,32,33,28) -0.4793 calculate D2E/DX2 analytically ! ! D124 D(31,32,33,34) -179.6868 calculate D2E/DX2 analytically ! ! D125 D(35,32,33,28) 179.3001 calculate D2E/DX2 analytically ! ! D126 D(35,32,33,34) 0.0925 calculate D2E/DX2 analytically ! ! D127 D(1,39,40,41) 178.7439 calculate D2E/DX2 analytically ! ! D128 D(1,39,40,49) -1.6435 calculate D2E/DX2 analytically ! ! D129 D(44,39,40,41) -0.0253 calculate D2E/DX2 analytically ! ! D130 D(44,39,40,49) 179.5873 calculate D2E/DX2 analytically ! ! D131 D(1,39,44,43) -178.8039 calculate D2E/DX2 analytically ! ! D132 D(1,39,44,45) 1.4365 calculate D2E/DX2 analytically ! ! D133 D(40,39,44,43) 0.0301 calculate D2E/DX2 analytically ! ! D134 D(40,39,44,45) -179.7295 calculate D2E/DX2 analytically ! ! D135 D(39,40,41,42) 0.0014 calculate D2E/DX2 analytically ! ! D136 D(39,40,41,48) 179.796 calculate D2E/DX2 analytically ! ! D137 D(49,40,41,42) -179.6127 calculate D2E/DX2 analytically ! ! D138 D(49,40,41,48) 0.1819 calculate D2E/DX2 analytically ! ! D139 D(40,41,42,43) 0.0185 calculate D2E/DX2 analytically ! ! D140 D(40,41,42,47) 179.8021 calculate D2E/DX2 analytically ! ! D141 D(48,41,42,43) -179.7749 calculate D2E/DX2 analytically ! ! D142 D(48,41,42,47) 0.0088 calculate D2E/DX2 analytically ! ! D143 D(41,42,43,44) -0.0138 calculate D2E/DX2 analytically ! ! D144 D(41,42,43,46) 179.7671 calculate D2E/DX2 analytically ! ! D145 D(47,42,43,44) -179.7976 calculate D2E/DX2 analytically ! ! D146 D(47,42,43,46) -0.0167 calculate D2E/DX2 analytically ! ! D147 D(42,43,44,39) -0.0109 calculate D2E/DX2 analytically ! ! D148 D(42,43,44,45) 179.7522 calculate D2E/DX2 analytically ! ! D149 D(46,43,44,39) -179.7927 calculate D2E/DX2 analytically ! ! D150 D(46,43,44,45) -0.0296 calculate D2E/DX2 analytically ! ! D151 D(1,50,51,52) 177.6684 calculate D2E/DX2 analytically ! ! D152 D(1,50,51,60) -2.531 calculate D2E/DX2 analytically ! ! D153 D(55,50,51,52) 0.184 calculate D2E/DX2 analytically ! ! D154 D(55,50,51,60) 179.9846 calculate D2E/DX2 analytically ! ! D155 D(1,50,55,54) -179.6758 calculate D2E/DX2 analytically ! ! D156 D(1,50,55,56) -0.8284 calculate D2E/DX2 analytically ! ! D157 D(51,50,55,54) -2.2025 calculate D2E/DX2 analytically ! ! D158 D(51,50,55,56) 176.6449 calculate D2E/DX2 analytically ! ! D159 D(50,51,52,53) 1.6091 calculate D2E/DX2 analytically ! ! D160 D(50,51,52,59) -178.9966 calculate D2E/DX2 analytically ! ! D161 D(60,51,52,53) -178.1937 calculate D2E/DX2 analytically ! ! D162 D(60,51,52,59) 1.2007 calculate D2E/DX2 analytically ! ! D163 D(51,52,53,54) -1.3868 calculate D2E/DX2 analytically ! ! D164 D(51,52,53,58) 179.1628 calculate D2E/DX2 analytically ! ! D165 D(59,52,53,54) 179.2232 calculate D2E/DX2 analytically ! ! D166 D(59,52,53,58) -0.2271 calculate D2E/DX2 analytically ! ! D167 D(52,53,54,55) -0.6269 calculate D2E/DX2 analytically ! ! D168 D(52,53,54,57) -179.4047 calculate D2E/DX2 analytically ! ! D169 D(58,53,54,55) 178.8238 calculate D2E/DX2 analytically ! ! D170 D(58,53,54,57) 0.046 calculate D2E/DX2 analytically ! ! D171 D(53,54,55,50) 2.4448 calculate D2E/DX2 analytically ! ! D172 D(53,54,55,56) -176.4164 calculate D2E/DX2 analytically ! ! D173 D(57,54,55,50) -178.77 calculate D2E/DX2 analytically ! ! D174 D(57,54,55,56) 2.3688 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 C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 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 15 0 -0.520797 -0.423668 -0.156654 2 8 0 0.594632 -1.071131 -1.184014 3 6 0 1.721405 -0.132520 -1.153090 4 6 0 1.244857 0.812840 -0.080272 5 6 0 1.162558 2.233074 -0.457594 6 8 0 1.193481 2.678261 -1.586422 7 8 0 1.004216 3.036562 0.633038 8 6 0 0.865683 4.448122 0.360972 9 6 0 0.736593 5.163980 1.688830 10 1 0 -0.144733 4.823782 2.236442 11 1 0 1.616621 4.995748 2.312607 12 1 0 0.637693 6.238798 1.519872 13 1 0 1.740319 4.784921 -0.198113 14 1 0 -0.010834 4.599737 -0.271546 15 1 0 1.731856 0.680701 0.880717 16 1 0 1.755107 0.368576 -2.120453 17 6 0 3.022156 -0.852714 -0.903054 18 6 0 3.116274 -1.923229 -0.012415 19 6 0 4.341455 -2.532991 0.232610 20 6 0 5.491568 -2.079781 -0.406848 21 6 0 5.406218 -1.015791 -1.298408 22 6 0 4.178606 -0.411116 -1.547318 23 1 0 4.115846 0.413741 -2.248826 24 1 0 6.294398 -0.660196 -1.807519 25 1 0 6.445643 -2.556533 -0.215725 26 1 0 4.398082 -3.366189 0.923515 27 1 0 2.226110 -2.289784 0.483778 28 6 0 -1.601508 0.912790 -0.802935 29 6 0 -1.684736 1.043059 -2.190937 30 6 0 -2.477174 2.033328 -2.757479 31 6 0 -3.201104 2.900253 -1.945978 32 6 0 -3.124224 2.773083 -0.563538 33 6 0 -2.324825 1.787764 0.008548 34 1 0 -2.282461 1.701853 1.086209 35 1 0 -3.690367 3.439658 0.076653 36 1 0 -3.821564 3.670394 -2.388462 37 1 0 -2.526681 2.127229 -3.835589 38 1 0 -1.130961 0.368632 -2.832933 39 6 0 -1.707436 -1.855347 -0.542695 40 6 0 -1.311836 -3.045021 -1.162610 41 6 0 -2.225796 -4.071052 -1.396252 42 6 0 -3.554047 -3.929675 -1.015355 43 6 0 -3.964035 -2.751815 -0.397675 44 6 0 -3.049787 -1.731517 -0.166741 45 1 0 -3.397487 -0.823965 0.312199 46 1 0 -4.998005 -2.625208 -0.098133 47 1 0 -4.265087 -4.726439 -1.200090 48 1 0 -1.893294 -4.981594 -1.881603 49 1 0 -0.284614 -3.171594 -1.471914 50 6 0 -0.570761 -0.595282 1.691908 51 6 0 -0.770590 -1.846235 2.282093 52 6 0 -0.760664 -1.987421 3.666969 53 6 0 -0.584452 -0.876744 4.481798 54 6 0 -0.388773 0.374729 3.903975 55 6 0 -0.356683 0.511222 2.522292 56 1 0 -0.145292 1.481991 2.094418 57 1 0 -0.240664 1.246303 4.530597 58 1 0 -0.590201 -0.984273 5.560040 59 1 0 -0.901266 -2.968615 4.104606 60 1 0 -0.938498 -2.718158 1.665421 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1327548 0.1222139 0.0963422 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1127 symmetry adapted cartesian basis functions of A symmetry. There are 1061 symmetry adapted basis functions of A symmetry. 1061 basis functions, 1616 primitive gaussians, 1127 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3622.7772619597 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 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= 1061 RedAO= T EigKep= 1.03D-06 NBF= 1061 NBsUse= 1052 1.00D-06 EigRej= 9.26D-07 NBFU= 1052 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93727/Gau-102735.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) = -1688.76607543 A.U. after 2 cycles NFock= 2 Conv=0.25D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 1052 NBasis= 1061 NAE= 120 NBE= 120 NFC= 0 NFV= 0 NROrb= 1052 NOA= 120 NOB= 120 NVA= 932 NVB= 932 **** Warning!!: The largest alpha MO coefficient is 0.14865416D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 3 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. 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=1111111111 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 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 182 vectors produced by pass 0 Test12= 1.12D-13 1.00D-09 XBig12= 4.46D+02 5.40D+00. AX will form 72 AO Fock derivatives at one time. 180 vectors produced by pass 1 Test12= 1.12D-13 1.00D-09 XBig12= 1.22D+02 1.79D+00. 180 vectors produced by pass 2 Test12= 1.12D-13 1.00D-09 XBig12= 1.02D+00 9.54D-02. 180 vectors produced by pass 3 Test12= 1.12D-13 1.00D-09 XBig12= 5.63D-03 6.07D-03. 180 vectors produced by pass 4 Test12= 1.12D-13 1.00D-09 XBig12= 1.79D-05 2.46D-04. 174 vectors produced by pass 5 Test12= 1.12D-13 1.00D-09 XBig12= 2.92D-08 8.60D-06. 60 vectors produced by pass 6 Test12= 1.12D-13 1.00D-09 XBig12= 4.13D-11 3.65D-07. 3 vectors produced by pass 7 Test12= 1.12D-13 1.00D-09 XBig12= 5.53D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 1139 with 183 vectors. Isotropic polarizability for W= 0.000000 375.33 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -77.14469 -19.15399 -19.14141 -19.09297 -10.28289 Alpha occ. eigenvalues -- -10.22759 -10.22025 -10.19744 -10.19283 -10.18904 Alpha occ. eigenvalues -- -10.18895 -10.18777 -10.18655 -10.18620 -10.18540 Alpha occ. eigenvalues -- -10.18283 -10.18249 -10.18108 -10.18070 -10.18009 Alpha occ. eigenvalues -- -10.17530 -10.17447 -10.17399 -10.17355 -10.17311 Alpha occ. eigenvalues -- -10.17307 -10.17278 -10.17149 -10.17137 -10.17122 Alpha occ. eigenvalues -- -10.17113 -10.16690 -10.15816 -6.62636 -4.78899 Alpha occ. eigenvalues -- -4.78796 -4.78647 -1.09044 -1.04683 -1.00353 Alpha occ. eigenvalues -- -0.87603 -0.86888 -0.86123 -0.85754 -0.79005 Alpha occ. eigenvalues -- -0.78728 -0.77107 -0.76387 -0.76092 -0.75735 Alpha occ. eigenvalues -- -0.74830 -0.74790 -0.74697 -0.73222 -0.68313 Alpha occ. eigenvalues -- -0.65564 -0.62468 -0.62182 -0.61776 -0.61258 Alpha occ. eigenvalues -- -0.60982 -0.60608 -0.60166 -0.58476 -0.57438 Alpha occ. eigenvalues -- -0.55091 -0.53687 -0.52990 -0.52169 -0.51592 Alpha occ. eigenvalues -- -0.50390 -0.48959 -0.48277 -0.47305 -0.47177 Alpha occ. eigenvalues -- -0.46880 -0.46365 -0.46233 -0.45787 -0.45129 Alpha occ. eigenvalues -- -0.44939 -0.44474 -0.44129 -0.43734 -0.43297 Alpha occ. eigenvalues -- -0.42815 -0.42337 -0.42285 -0.41802 -0.41356 Alpha occ. eigenvalues -- -0.40129 -0.39770 -0.39298 -0.38793 -0.37986 Alpha occ. eigenvalues -- -0.37703 -0.37064 -0.36917 -0.36562 -0.36147 Alpha occ. eigenvalues -- -0.35924 -0.35695 -0.35065 -0.34846 -0.34654 Alpha occ. eigenvalues -- -0.34273 -0.33303 -0.32660 -0.30664 -0.29674 Alpha occ. eigenvalues -- -0.27943 -0.27465 -0.27186 -0.26843 -0.26386 Alpha occ. eigenvalues -- -0.25780 -0.25604 -0.25280 -0.24744 -0.22380 Alpha virt. eigenvalues -- -0.04985 -0.03442 -0.02871 -0.02448 -0.01958 Alpha virt. eigenvalues -- -0.01584 -0.01513 -0.00853 -0.00748 0.00230 Alpha virt. eigenvalues -- 0.00423 0.00568 0.00895 0.01524 0.02109 Alpha virt. eigenvalues -- 0.02199 0.02439 0.03038 0.03082 0.03395 Alpha virt. eigenvalues -- 0.03752 0.04183 0.04400 0.04623 0.04998 Alpha virt. eigenvalues -- 0.05195 0.05232 0.05713 0.06263 0.06390 Alpha virt. eigenvalues -- 0.06473 0.06928 0.07017 0.07433 0.07605 Alpha virt. eigenvalues -- 0.08034 0.08139 0.08642 0.08878 0.08960 Alpha virt. eigenvalues -- 0.09152 0.09385 0.09484 0.09887 0.09919 Alpha virt. eigenvalues -- 0.10255 0.10278 0.10792 0.11021 0.11309 Alpha virt. eigenvalues -- 0.11435 0.11781 0.12119 0.12307 0.12444 Alpha virt. eigenvalues -- 0.12817 0.12894 0.13348 0.13424 0.13495 Alpha virt. eigenvalues -- 0.13667 0.13910 0.14087 0.14316 0.14768 Alpha virt. eigenvalues -- 0.14865 0.15002 0.15157 0.15598 0.15750 Alpha virt. eigenvalues -- 0.15935 0.16169 0.16478 0.16653 0.16891 Alpha virt. eigenvalues -- 0.16924 0.17257 0.17297 0.17488 0.17664 Alpha virt. eigenvalues -- 0.17852 0.18185 0.18357 0.18541 0.18731 Alpha virt. eigenvalues -- 0.18843 0.18920 0.19241 0.19407 0.19492 Alpha virt. eigenvalues -- 0.19832 0.20067 0.20111 0.20280 0.20320 Alpha virt. eigenvalues -- 0.20546 0.20796 0.20917 0.21030 0.21216 Alpha virt. eigenvalues -- 0.21381 0.21664 0.21724 0.21885 0.22205 Alpha virt. eigenvalues -- 0.22436 0.22536 0.22755 0.22803 0.22953 Alpha virt. eigenvalues -- 0.23214 0.23394 0.23590 0.23679 0.23934 Alpha virt. eigenvalues -- 0.24140 0.24379 0.24648 0.24760 0.25063 Alpha virt. eigenvalues -- 0.25461 0.25500 0.25859 0.25878 0.26077 Alpha virt. eigenvalues -- 0.26383 0.26750 0.26814 0.27063 0.27443 Alpha virt. eigenvalues -- 0.27513 0.27702 0.28117 0.28298 0.28382 Alpha virt. eigenvalues -- 0.28445 0.28710 0.29013 0.29367 0.29589 Alpha virt. eigenvalues -- 0.29825 0.29890 0.30160 0.30493 0.30637 Alpha virt. eigenvalues -- 0.30807 0.31076 0.31141 0.31324 0.31393 Alpha virt. eigenvalues -- 0.31926 0.32124 0.32354 0.32408 0.32880 Alpha virt. eigenvalues -- 0.33123 0.33483 0.33678 0.33888 0.34043 Alpha virt. eigenvalues -- 0.34388 0.34787 0.35294 0.35718 0.35725 Alpha virt. eigenvalues -- 0.35998 0.36268 0.36934 0.37298 0.37641 Alpha virt. eigenvalues -- 0.38105 0.38434 0.39051 0.39110 0.39625 Alpha virt. eigenvalues -- 0.39913 0.40318 0.40663 0.41051 0.41463 Alpha virt. eigenvalues -- 0.41606 0.42000 0.42410 0.43355 0.44031 Alpha virt. eigenvalues -- 0.44662 0.44851 0.45486 0.45576 0.46328 Alpha virt. eigenvalues -- 0.46632 0.47026 0.47437 0.48072 0.48408 Alpha virt. eigenvalues -- 0.48754 0.49257 0.49948 0.50305 0.50599 Alpha virt. eigenvalues -- 0.50821 0.51038 0.51327 0.51688 0.51984 Alpha virt. eigenvalues -- 0.52050 0.52254 0.52509 0.52785 0.52935 Alpha virt. eigenvalues -- 0.53081 0.53286 0.53496 0.53785 0.53900 Alpha virt. eigenvalues -- 0.54733 0.55187 0.55246 0.55901 0.56142 Alpha virt. eigenvalues -- 0.56512 0.56802 0.57088 0.57111 0.57342 Alpha virt. eigenvalues -- 0.57481 0.58160 0.58565 0.59075 0.59316 Alpha virt. eigenvalues -- 0.59475 0.60006 0.60375 0.60548 0.60889 Alpha virt. eigenvalues -- 0.61375 0.61763 0.62090 0.62373 0.62708 Alpha virt. eigenvalues -- 0.63072 0.63288 0.63575 0.63678 0.63843 Alpha virt. eigenvalues -- 0.64078 0.64196 0.64666 0.64718 0.65153 Alpha virt. eigenvalues -- 0.65319 0.65565 0.65709 0.65999 0.66322 Alpha virt. eigenvalues -- 0.66457 0.66629 0.66831 0.67380 0.67482 Alpha virt. eigenvalues -- 0.67816 0.67943 0.68288 0.68486 0.68701 Alpha virt. eigenvalues -- 0.69092 0.69350 0.69786 0.70055 0.70384 Alpha virt. eigenvalues -- 0.70629 0.70985 0.71203 0.71453 0.71846 Alpha virt. eigenvalues -- 0.72114 0.72390 0.72797 0.73041 0.73160 Alpha virt. eigenvalues -- 0.73367 0.73675 0.74065 0.74204 0.74757 Alpha virt. eigenvalues -- 0.75105 0.75182 0.75566 0.75778 0.76284 Alpha virt. eigenvalues -- 0.76675 0.76873 0.77156 0.77617 0.77748 Alpha virt. eigenvalues -- 0.78159 0.78245 0.78817 0.79149 0.79353 Alpha virt. eigenvalues -- 0.79408 0.79713 0.79911 0.80083 0.80187 Alpha virt. eigenvalues -- 0.80603 0.80965 0.81069 0.81591 0.81683 Alpha virt. eigenvalues -- 0.81835 0.81932 0.82453 0.82609 0.82813 Alpha virt. eigenvalues -- 0.83049 0.83307 0.83487 0.83888 0.84019 Alpha virt. eigenvalues -- 0.84598 0.84878 0.84981 0.85411 0.85702 Alpha virt. eigenvalues -- 0.85741 0.86356 0.86556 0.86770 0.87163 Alpha virt. eigenvalues -- 0.87752 0.88056 0.88360 0.89019 0.89221 Alpha virt. eigenvalues -- 0.89612 0.90085 0.90635 0.91325 0.91726 Alpha virt. eigenvalues -- 0.91843 0.92428 0.92726 0.93067 0.93547 Alpha virt. eigenvalues -- 0.93899 0.94951 0.95286 0.95393 0.95980 Alpha virt. eigenvalues -- 0.96723 0.97045 0.97944 0.98701 0.98930 Alpha virt. eigenvalues -- 0.99837 1.00625 1.00865 1.01759 1.02474 Alpha virt. eigenvalues -- 1.02799 1.03170 1.03454 1.03808 1.04428 Alpha virt. eigenvalues -- 1.04956 1.05599 1.05698 1.06346 1.07348 Alpha virt. eigenvalues -- 1.07538 1.07841 1.08846 1.09601 1.11641 Alpha virt. eigenvalues -- 1.12000 1.13113 1.13201 1.14147 1.14690 Alpha virt. eigenvalues -- 1.15175 1.15409 1.16038 1.16639 1.16722 Alpha virt. eigenvalues -- 1.17136 1.18247 1.18703 1.19530 1.19997 Alpha virt. eigenvalues -- 1.20201 1.20455 1.20945 1.21108 1.21960 Alpha virt. eigenvalues -- 1.22308 1.22493 1.23454 1.23642 1.24254 Alpha virt. eigenvalues -- 1.24765 1.25239 1.25505 1.25758 1.25872 Alpha virt. eigenvalues -- 1.26533 1.26901 1.27456 1.27885 1.28617 Alpha virt. eigenvalues -- 1.28765 1.29078 1.29922 1.30504 1.30739 Alpha virt. eigenvalues -- 1.31217 1.31498 1.32146 1.32795 1.33151 Alpha virt. eigenvalues -- 1.33271 1.33551 1.34012 1.34274 1.34603 Alpha virt. eigenvalues -- 1.35062 1.35660 1.36029 1.36265 1.36404 Alpha virt. eigenvalues -- 1.36601 1.36716 1.37310 1.37634 1.37760 Alpha virt. eigenvalues -- 1.38002 1.38859 1.39039 1.39827 1.40003 Alpha virt. eigenvalues -- 1.40339 1.40438 1.41274 1.41827 1.42237 Alpha virt. eigenvalues -- 1.42703 1.43508 1.43764 1.44519 1.45327 Alpha virt. eigenvalues -- 1.45590 1.46808 1.47056 1.47615 1.48029 Alpha virt. eigenvalues -- 1.49141 1.49833 1.50315 1.50548 1.51157 Alpha virt. eigenvalues -- 1.52225 1.52627 1.53481 1.53866 1.54812 Alpha virt. eigenvalues -- 1.55158 1.55862 1.56218 1.56356 1.56432 Alpha virt. eigenvalues -- 1.57179 1.57469 1.57909 1.58160 1.58482 Alpha virt. eigenvalues -- 1.58902 1.59164 1.59871 1.60228 1.60534 Alpha virt. eigenvalues -- 1.60960 1.62139 1.62195 1.63217 1.63554 Alpha virt. eigenvalues -- 1.64230 1.64709 1.65046 1.66952 1.67463 Alpha virt. eigenvalues -- 1.68557 1.68582 1.68953 1.69525 1.69976 Alpha virt. eigenvalues -- 1.70631 1.71159 1.72108 1.72893 1.73420 Alpha virt. eigenvalues -- 1.74222 1.75441 1.75618 1.77166 1.78294 Alpha virt. eigenvalues -- 1.79410 1.79677 1.79804 1.80773 1.80879 Alpha virt. eigenvalues -- 1.81846 1.82964 1.83281 1.83569 1.84861 Alpha virt. eigenvalues -- 1.87013 1.87151 1.87800 1.88833 1.90814 Alpha virt. eigenvalues -- 1.91161 1.91827 1.93143 1.94232 1.94428 Alpha virt. eigenvalues -- 1.95743 1.96977 1.97680 1.99321 1.99984 Alpha virt. eigenvalues -- 2.00893 2.02147 2.03105 2.03275 2.03915 Alpha virt. eigenvalues -- 2.04890 2.07280 2.07462 2.09449 2.11370 Alpha virt. eigenvalues -- 2.12181 2.12687 2.13758 2.15171 2.16933 Alpha virt. eigenvalues -- 2.17532 2.17627 2.18405 2.19322 2.20462 Alpha virt. eigenvalues -- 2.23403 2.23974 2.24374 2.25495 2.25746 Alpha virt. eigenvalues -- 2.27209 2.27544 2.27976 2.29642 2.31652 Alpha virt. eigenvalues -- 2.32449 2.32974 2.33640 2.34107 2.35286 Alpha virt. eigenvalues -- 2.35363 2.36812 2.37688 2.37878 2.39051 Alpha virt. eigenvalues -- 2.39172 2.39631 2.41143 2.41652 2.42903 Alpha virt. eigenvalues -- 2.45322 2.46939 2.47668 2.48864 2.50951 Alpha virt. eigenvalues -- 2.51537 2.51996 2.52736 2.53979 2.55626 Alpha virt. eigenvalues -- 2.57158 2.58636 2.59428 2.61591 2.62189 Alpha virt. eigenvalues -- 2.62804 2.64291 2.66051 2.66456 2.66799 Alpha virt. eigenvalues -- 2.67047 2.67405 2.67578 2.68286 2.69053 Alpha virt. eigenvalues -- 2.69221 2.69980 2.71001 2.72199 2.72719 Alpha virt. eigenvalues -- 2.73298 2.73642 2.74300 2.74487 2.75230 Alpha virt. eigenvalues -- 2.75755 2.75979 2.76306 2.76759 2.77032 Alpha virt. eigenvalues -- 2.77649 2.77950 2.78451 2.78724 2.79220 Alpha virt. eigenvalues -- 2.80372 2.82215 2.83224 2.83806 2.84835 Alpha virt. eigenvalues -- 2.84967 2.85061 2.85556 2.85761 2.86029 Alpha virt. eigenvalues -- 2.86459 2.86533 2.86902 2.88363 2.89571 Alpha virt. eigenvalues -- 2.90714 2.91059 2.91680 2.92052 2.92851 Alpha virt. eigenvalues -- 2.93353 2.93975 2.94914 2.95267 2.95806 Alpha virt. eigenvalues -- 2.96245 2.97254 2.98159 2.98203 2.99068 Alpha virt. eigenvalues -- 2.99724 2.99893 3.01370 3.01918 3.03462 Alpha virt. eigenvalues -- 3.05177 3.06120 3.08171 3.08690 3.09160 Alpha virt. eigenvalues -- 3.10925 3.12271 3.12937 3.13321 3.13565 Alpha virt. eigenvalues -- 3.13811 3.14202 3.14922 3.15755 3.16694 Alpha virt. eigenvalues -- 3.17532 3.18365 3.18786 3.19743 3.20549 Alpha virt. eigenvalues -- 3.21317 3.21945 3.22508 3.22720 3.23585 Alpha virt. eigenvalues -- 3.23819 3.24107 3.24555 3.25284 3.26408 Alpha virt. eigenvalues -- 3.26854 3.27242 3.27968 3.28822 3.29196 Alpha virt. eigenvalues -- 3.29862 3.30390 3.30826 3.31177 3.31896 Alpha virt. eigenvalues -- 3.32195 3.32558 3.32888 3.33526 3.33743 Alpha virt. eigenvalues -- 3.34403 3.34732 3.35024 3.35399 3.36088 Alpha virt. eigenvalues -- 3.36339 3.36638 3.36994 3.37802 3.38621 Alpha virt. eigenvalues -- 3.38931 3.39329 3.39616 3.40031 3.40812 Alpha virt. eigenvalues -- 3.41201 3.41611 3.42401 3.43079 3.43300 Alpha virt. eigenvalues -- 3.43662 3.43950 3.44866 3.44929 3.46001 Alpha virt. eigenvalues -- 3.47257 3.47332 3.47856 3.48489 3.48943 Alpha virt. eigenvalues -- 3.50033 3.50392 3.51114 3.51319 3.52030 Alpha virt. eigenvalues -- 3.52993 3.53565 3.54042 3.54843 3.55438 Alpha virt. eigenvalues -- 3.56010 3.56699 3.57485 3.57914 3.58288 Alpha virt. eigenvalues -- 3.58526 3.58871 3.59315 3.59557 3.59776 Alpha virt. eigenvalues -- 3.60464 3.60680 3.60810 3.61331 3.61540 Alpha virt. eigenvalues -- 3.62097 3.62751 3.63466 3.63738 3.64202 Alpha virt. eigenvalues -- 3.64456 3.64963 3.65411 3.65838 3.66916 Alpha virt. eigenvalues -- 3.67439 3.67492 3.68536 3.69235 3.70163 Alpha virt. eigenvalues -- 3.70330 3.71115 3.71294 3.72006 3.72492 Alpha virt. eigenvalues -- 3.73343 3.74207 3.75394 3.75785 3.75842 Alpha virt. eigenvalues -- 3.76702 3.76911 3.77291 3.77401 3.78207 Alpha virt. eigenvalues -- 3.78324 3.78820 3.79384 3.79930 3.80246 Alpha virt. eigenvalues -- 3.80899 3.81421 3.82713 3.83551 3.84750 Alpha virt. eigenvalues -- 3.85368 3.86444 3.87312 3.87821 3.88038 Alpha virt. eigenvalues -- 3.88595 3.89080 3.89778 3.90425 3.90948 Alpha virt. eigenvalues -- 3.91753 3.92301 3.93218 3.93626 3.94136 Alpha virt. eigenvalues -- 3.94862 3.95262 3.95339 3.96148 3.96429 Alpha virt. eigenvalues -- 3.96692 3.96857 3.97907 3.97969 3.98673 Alpha virt. eigenvalues -- 3.98782 3.99065 4.00343 4.01069 4.02327 Alpha virt. eigenvalues -- 4.03409 4.03487 4.04599 4.05787 4.08488 Alpha virt. eigenvalues -- 4.08903 4.09661 4.11008 4.14315 4.14742 Alpha virt. eigenvalues -- 4.18327 4.19478 4.20976 4.22034 4.23394 Alpha virt. eigenvalues -- 4.24019 4.24301 4.25360 4.31647 4.44504 Alpha virt. eigenvalues -- 4.47181 4.48191 4.50676 4.51091 4.53815 Alpha virt. eigenvalues -- 4.54373 4.54503 4.55032 4.60390 4.62891 Alpha virt. eigenvalues -- 4.64319 4.65528 4.66964 4.71753 4.81878 Alpha virt. eigenvalues -- 4.84126 4.84321 4.85166 4.85657 4.85949 Alpha virt. eigenvalues -- 4.86013 4.91955 5.15882 5.22810 5.26679 Alpha virt. eigenvalues -- 5.27710 5.28846 5.29213 5.31310 5.38915 Alpha virt. eigenvalues -- 5.45484 5.49744 5.68194 5.82782 6.15458 Alpha virt. eigenvalues -- 6.83249 6.93819 6.98729 7.02198 7.04862 Alpha virt. eigenvalues -- 7.07803 7.09594 7.15860 7.18620 7.20344 Alpha virt. eigenvalues -- 7.27366 7.32990 7.46071 7.50181 7.55193 Alpha virt. eigenvalues -- 7.83740 14.45536 14.56893 14.58655 23.70044 Alpha virt. eigenvalues -- 23.71114 23.73648 23.78068 23.93356 23.94586 Alpha virt. eigenvalues -- 24.00148 24.00689 24.01003 24.01158 24.01927 Alpha virt. eigenvalues -- 24.02169 24.03370 24.03766 24.06586 24.07420 Alpha virt. eigenvalues -- 24.09629 24.10388 24.11214 24.11671 24.12240 Alpha virt. eigenvalues -- 24.12590 24.13302 24.13392 24.14004 24.14854 Alpha virt. eigenvalues -- 24.15416 24.20288 24.20525 50.06629 50.09305 Alpha virt. eigenvalues -- 50.13707 164.02292 Condensed to atoms (all electrons): Mulliken charges: 1 1 P 1.053270 2 O -0.157852 3 C 0.212035 4 C 0.041232 5 C -0.273818 6 O -0.387496 7 O -0.290225 8 C 0.148193 9 C -0.507677 10 H 0.119496 11 H 0.129239 12 H 0.126881 13 H 0.131638 14 H 0.137376 15 H 0.136750 16 H 0.135157 17 C 0.612185 18 C -0.351482 19 C -0.318489 20 C -0.087313 21 C -0.175086 22 C -0.401041 23 H 0.093986 24 H 0.083180 25 H 0.081998 26 H 0.081462 27 H 0.123604 28 C 1.195264 29 C -0.458498 30 C -0.453638 31 C -0.100652 32 C -0.435123 33 C -0.428886 34 H 0.145893 35 H 0.087809 36 H 0.086361 37 H 0.087079 38 H 0.131576 39 C 0.963451 40 C -0.186920 41 C -0.752365 42 C -0.079619 43 C -0.208053 44 C -0.461522 45 H 0.114859 46 H 0.081884 47 H 0.083132 48 H 0.083860 49 H 0.134960 50 C 0.361478 51 C -0.256000 52 C -0.095788 53 C 0.008873 54 C -0.300315 55 C -0.442516 56 H 0.189108 57 H 0.089917 58 H 0.088411 59 H 0.089610 60 H 0.139167 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.053270 2 O -0.157852 3 C 0.347192 4 C 0.177982 5 C -0.273818 6 O -0.387496 7 O -0.290225 8 C 0.417207 9 C -0.132061 17 C 0.612185 18 C -0.227878 19 C -0.237027 20 C -0.005316 21 C -0.091906 22 C -0.307055 28 C 1.195264 29 C -0.326922 30 C -0.366559 31 C -0.014291 32 C -0.347314 33 C -0.282993 39 C 0.963451 40 C -0.051960 41 C -0.668506 42 C 0.003513 43 C -0.126169 44 C -0.346663 50 C 0.361478 51 C -0.116833 52 C -0.006178 53 C 0.097285 54 C -0.210398 55 C -0.253407 APT charges: 1 1 P 2.195140 2 O -0.946583 3 C 0.460276 4 C -0.701207 5 C 1.181492 6 O -0.736013 7 O -0.904271 8 C 0.545144 9 C 0.040876 10 H -0.007283 11 H -0.002569 12 H -0.016380 13 H -0.043470 14 H -0.040533 15 H 0.027386 16 H -0.009424 17 C 0.046697 18 C -0.081159 19 C -0.003792 20 C -0.061309 21 C -0.001495 22 C -0.086855 23 H 0.045347 24 H 0.019642 25 H 0.023577 26 H 0.023208 27 H 0.041418 28 C -0.281948 29 C -0.075810 30 C 0.007482 31 C -0.032922 32 C -0.008312 33 C -0.077956 34 H 0.048914 35 H 0.023349 36 H 0.026614 37 H 0.024212 38 H 0.058236 39 C -0.317280 40 C -0.064128 41 C -0.024407 42 C -0.032074 43 C -0.023050 44 C -0.083490 45 H 0.046108 46 H 0.016553 47 H 0.021386 48 H 0.015164 49 H 0.067632 50 C -0.379513 51 C -0.048312 52 C -0.037386 53 C -0.013270 54 C -0.036491 55 C -0.052995 56 H 0.086297 57 H 0.026228 58 H 0.027106 59 H 0.024356 60 H 0.061849 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 2.195140 2 O -0.946583 3 C 0.450852 4 C -0.673820 5 C 1.181492 6 O -0.736013 7 O -0.904271 8 C 0.461140 9 C 0.014644 17 C 0.046697 18 C -0.039741 19 C 0.019416 20 C -0.037733 21 C 0.018147 22 C -0.041508 28 C -0.281948 29 C -0.017574 30 C 0.031694 31 C -0.006308 32 C 0.015037 33 C -0.029042 39 C -0.317280 40 C 0.003504 41 C -0.009244 42 C -0.010688 43 C -0.006497 44 C -0.037383 50 C -0.379513 51 C 0.013537 52 C -0.013030 53 C 0.013836 54 C -0.010263 55 C 0.033302 Electronic spatial extent (au): = 13353.3704 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6222 Y= 0.2599 Z= 2.7490 Tot= 3.2025 Quadrupole moment (field-independent basis, Debye-Ang): XX= -193.9752 YY= -187.9252 ZZ= -194.0746 XY= -4.5967 XZ= 0.6627 YZ= 1.3816 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9836 YY= 4.0664 ZZ= -2.0829 XY= -4.5967 XZ= 0.6627 YZ= 1.3816 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 37.0675 YYY= 48.4660 ZZZ= 34.3707 XYY= -25.7519 XXY= 5.3381 XXZ= -20.1280 XZZ= -9.5231 YZZ= 7.9407 YYZ= 23.4744 XYZ= 2.0049 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7416.4466 YYYY= -6476.7456 ZZZZ= -3598.3192 XXXY= -49.8626 XXXZ= -102.4752 YYYX= 58.5249 YYYZ= 91.1833 ZZZX= 7.0983 ZZZY= -80.8445 XXYY= -2294.8736 XXZZ= -2020.1414 YYZZ= -1790.3877 XXYZ= -55.3854 YYXZ= 119.0490 ZZXY= -19.4914 N-N= 3.622777261960D+03 E-N=-1.119289401326D+04 KE= 1.682532024036D+03 Exact polarizability: 380.136 -8.152 396.941 -1.596 -11.250 348.909 Approx polarizability: 561.227 -16.114 618.246 -23.528 -19.087 584.044 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 --- -3.6612 0.0008 0.0016 0.0019 1.0271 1.3808 Low frequencies --- 17.6483 18.5974 29.4677 Diagonal vibrational polarizability: 86.6538894 92.8371600 30.3235007 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 -- 17.6329 18.5792 29.4627 Red. masses -- 4.0488 4.6422 4.3388 Frc consts -- 0.0007 0.0009 0.0022 IR Inten -- 0.0874 0.0945 0.0877 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.01 0.01 -0.03 2 8 -0.00 -0.00 -0.01 0.01 0.02 -0.02 -0.01 0.05 -0.05 3 6 0.00 -0.02 -0.01 0.02 0.01 0.00 -0.00 0.03 -0.02 4 6 0.00 -0.00 -0.02 0.01 0.02 -0.02 -0.00 0.02 -0.02 5 6 -0.00 -0.01 -0.04 -0.01 0.01 -0.05 -0.01 0.02 -0.03 6 8 0.00 -0.02 -0.05 -0.01 -0.01 -0.05 -0.05 0.02 -0.03 7 8 -0.02 0.01 -0.06 -0.04 0.03 -0.06 0.05 0.03 -0.02 8 6 -0.03 0.00 -0.08 -0.08 0.02 -0.09 0.07 0.03 -0.03 9 6 -0.05 0.02 -0.09 -0.12 0.04 -0.11 0.23 0.05 -0.02 10 1 -0.05 0.02 -0.09 -0.12 0.03 -0.12 0.27 0.08 0.08 11 1 -0.05 0.04 -0.08 -0.13 0.08 -0.09 0.29 0.03 -0.11 12 1 -0.05 0.02 -0.10 -0.15 0.04 -0.13 0.24 0.05 -0.02 13 1 -0.03 0.00 -0.07 -0.08 0.04 -0.08 0.02 -0.00 -0.12 14 1 -0.03 -0.02 -0.09 -0.07 -0.02 -0.11 0.01 0.06 0.06 15 1 0.00 0.01 -0.02 0.00 0.05 -0.01 0.00 0.03 -0.03 16 1 0.02 -0.03 -0.01 0.06 -0.00 -0.00 0.03 0.03 -0.02 17 6 -0.00 -0.02 0.02 0.00 -0.01 0.05 -0.02 0.00 0.00 18 6 -0.05 -0.14 -0.12 -0.02 0.09 0.17 -0.07 -0.02 -0.02 19 6 -0.05 -0.13 -0.08 -0.04 0.06 0.21 -0.09 -0.04 0.01 20 6 -0.01 0.00 0.10 -0.04 -0.07 0.12 -0.06 -0.05 0.06 21 6 0.04 0.12 0.24 -0.02 -0.17 0.00 -0.01 -0.03 0.07 22 6 0.05 0.11 0.20 0.00 -0.14 -0.03 0.01 -0.01 0.05 23 1 0.09 0.21 0.30 0.02 -0.22 -0.13 0.04 0.01 0.06 24 1 0.08 0.23 0.37 -0.01 -0.26 -0.06 0.01 -0.04 0.11 25 1 -0.01 0.01 0.13 -0.05 -0.09 0.15 -0.07 -0.07 0.08 26 1 -0.09 -0.22 -0.19 -0.06 0.14 0.30 -0.12 -0.06 -0.00 27 1 -0.09 -0.24 -0.26 -0.02 0.18 0.24 -0.09 -0.01 -0.05 28 6 -0.00 0.00 0.01 -0.00 0.02 0.02 -0.03 0.01 0.02 29 6 -0.02 0.01 0.01 -0.02 0.05 0.03 -0.04 0.07 0.03 30 6 -0.03 0.01 0.02 -0.04 0.06 0.06 -0.07 0.07 0.07 31 6 -0.02 0.00 0.03 -0.03 0.03 0.09 -0.09 0.02 0.10 32 6 -0.00 0.00 0.03 -0.02 0.00 0.08 -0.08 -0.04 0.10 33 6 0.01 0.00 0.02 -0.00 -0.00 0.05 -0.05 -0.04 0.06 34 1 0.02 -0.00 0.02 0.01 -0.02 0.05 -0.05 -0.08 0.05 35 1 0.00 -0.00 0.04 -0.01 -0.01 0.10 -0.10 -0.08 0.13 36 1 -0.03 0.00 0.04 -0.05 0.04 0.11 -0.11 0.02 0.14 37 1 -0.04 0.01 0.02 -0.05 0.08 0.06 -0.07 0.11 0.07 38 1 -0.03 0.01 0.00 -0.02 0.07 0.01 -0.02 0.11 -0.00 39 6 -0.01 0.01 -0.00 0.01 0.02 -0.03 0.03 -0.01 -0.03 40 6 -0.04 0.03 -0.05 -0.00 0.04 -0.07 0.09 -0.05 0.07 41 6 -0.05 0.04 -0.05 -0.01 0.04 -0.08 0.14 -0.09 0.09 42 6 -0.04 0.04 0.00 -0.00 0.03 -0.05 0.11 -0.10 -0.00 43 6 -0.01 0.02 0.05 0.01 0.02 -0.01 0.04 -0.06 -0.11 44 6 0.00 0.01 0.05 0.01 0.01 0.00 -0.00 -0.02 -0.12 45 1 0.03 -0.01 0.09 0.02 -0.00 0.03 -0.05 0.00 -0.21 46 1 0.00 0.01 0.10 0.02 0.01 0.01 0.02 -0.07 -0.19 47 1 -0.05 0.04 0.00 -0.00 0.04 -0.06 0.14 -0.13 0.01 48 1 -0.07 0.05 -0.09 -0.02 0.06 -0.11 0.19 -0.11 0.17 49 1 -0.05 0.03 -0.09 -0.01 0.05 -0.09 0.12 -0.04 0.14 50 6 0.03 -0.01 -0.01 0.04 -0.02 -0.02 -0.00 0.01 -0.02 51 6 0.05 -0.01 -0.02 0.07 -0.03 -0.04 -0.04 0.02 -0.02 52 6 0.08 -0.03 -0.02 0.10 -0.06 -0.04 -0.06 0.02 -0.02 53 6 0.08 -0.03 -0.01 0.11 -0.08 -0.02 -0.03 0.02 -0.02 54 6 0.06 -0.02 -0.00 0.07 -0.06 -0.00 0.01 0.01 -0.03 55 6 0.03 -0.01 -0.00 0.04 -0.03 0.00 0.02 0.00 -0.03 56 1 0.01 -0.01 0.00 0.02 -0.02 0.02 0.05 -0.00 -0.03 57 1 0.06 -0.03 0.00 0.08 -0.08 0.01 0.03 0.01 -0.03 58 1 0.10 -0.04 -0.01 0.13 -0.10 -0.03 -0.04 0.03 -0.02 59 1 0.10 -0.03 -0.02 0.13 -0.08 -0.06 -0.09 0.03 -0.01 60 1 0.05 -0.01 -0.02 0.07 -0.02 -0.06 -0.07 0.02 -0.01 4 5 6 A A A Frequencies -- 30.3764 37.1476 44.1835 Red. masses -- 3.8806 4.4339 4.7220 Frc consts -- 0.0021 0.0036 0.0054 IR Inten -- 0.1487 0.0859 0.1167 Atom AN X Y Z X Y Z X Y Z 1 15 -0.02 -0.02 -0.00 -0.00 0.03 -0.02 -0.02 0.02 -0.03 2 8 -0.01 -0.02 0.02 -0.01 0.05 -0.04 -0.03 0.03 -0.05 3 6 -0.02 -0.01 0.01 0.01 0.04 -0.00 -0.03 0.03 -0.03 4 6 -0.03 -0.00 0.00 0.01 0.02 0.01 -0.03 0.01 -0.02 5 6 -0.02 -0.00 -0.00 0.01 0.03 0.04 -0.03 0.02 0.01 6 8 -0.05 -0.01 -0.01 0.03 0.06 0.05 -0.04 0.05 0.03 7 8 0.04 0.01 -0.00 0.01 0.01 0.05 -0.02 -0.01 0.04 8 6 0.10 0.01 0.00 0.02 0.02 0.09 -0.01 0.00 0.09 9 6 0.31 0.04 0.01 0.00 -0.02 0.11 0.00 -0.04 0.11 10 1 0.36 0.09 0.12 -0.01 -0.03 0.08 0.01 -0.06 0.11 11 1 0.38 -0.01 -0.10 -0.01 -0.04 0.12 0.01 -0.07 0.10 12 1 0.35 0.04 0.01 0.01 -0.01 0.13 0.01 -0.04 0.15 13 1 0.05 -0.05 -0.11 0.03 0.03 0.11 -0.02 0.02 0.09 14 1 0.03 0.06 0.11 0.03 0.04 0.08 -0.02 0.03 0.10 15 1 -0.03 0.00 0.00 -0.01 0.01 0.01 -0.03 -0.00 -0.02 16 1 -0.03 -0.02 0.00 0.03 0.05 0.01 -0.01 0.04 -0.02 17 6 -0.01 0.02 0.02 -0.02 -0.01 0.00 -0.04 0.02 -0.00 18 6 0.02 0.06 0.07 -0.06 -0.02 -0.01 -0.07 0.03 0.01 19 6 0.04 0.10 0.09 -0.09 -0.08 -0.02 -0.08 0.02 0.05 20 6 0.02 0.11 0.07 -0.07 -0.13 -0.01 -0.06 0.01 0.08 21 6 -0.00 0.07 0.03 -0.02 -0.11 0.00 -0.03 -0.00 0.06 22 6 -0.02 0.02 0.00 0.00 -0.05 0.01 -0.02 0.00 0.02 23 1 -0.04 -0.01 -0.03 0.04 -0.04 0.02 0.01 -0.00 0.01 24 1 -0.01 0.07 0.01 -0.01 -0.14 0.01 -0.01 -0.01 0.08 25 1 0.04 0.14 0.09 -0.09 -0.17 -0.02 -0.07 0.00 0.11 26 1 0.06 0.14 0.13 -0.13 -0.10 -0.03 -0.10 0.03 0.06 27 1 0.03 0.06 0.09 -0.08 0.01 -0.02 -0.08 0.04 -0.01 28 6 -0.02 -0.03 -0.02 -0.01 0.01 -0.03 -0.01 0.02 -0.05 29 6 -0.04 -0.06 -0.02 0.08 0.06 -0.04 -0.07 -0.07 -0.06 30 6 -0.05 -0.07 -0.03 0.06 0.03 -0.05 -0.04 -0.05 -0.09 31 6 -0.04 -0.06 -0.04 -0.06 -0.05 -0.07 0.05 0.04 -0.11 32 6 -0.03 -0.03 -0.04 -0.15 -0.10 -0.07 0.11 0.13 -0.10 33 6 -0.02 -0.01 -0.03 -0.13 -0.07 -0.05 0.08 0.12 -0.07 34 1 -0.01 0.01 -0.03 -0.20 -0.11 -0.05 0.12 0.18 -0.07 35 1 -0.02 -0.01 -0.05 -0.23 -0.16 -0.09 0.18 0.20 -0.12 36 1 -0.05 -0.07 -0.05 -0.07 -0.07 -0.09 0.08 0.05 -0.13 37 1 -0.06 -0.09 -0.03 0.13 0.07 -0.05 -0.08 -0.12 -0.09 38 1 -0.05 -0.07 -0.01 0.17 0.12 -0.02 -0.14 -0.14 -0.04 39 6 -0.03 -0.01 -0.00 0.02 0.01 0.01 -0.02 0.02 -0.01 40 6 -0.06 0.03 -0.09 0.01 0.04 -0.07 0.01 -0.04 0.10 41 6 -0.08 0.04 -0.11 0.02 0.03 -0.05 0.03 -0.07 0.18 42 6 -0.06 0.03 -0.04 0.04 -0.02 0.05 0.02 -0.05 0.13 43 6 -0.02 -0.01 0.05 0.05 -0.06 0.12 -0.01 0.01 0.01 44 6 -0.01 -0.03 0.07 0.04 -0.04 0.10 -0.03 0.04 -0.06 45 1 0.02 -0.05 0.14 0.05 -0.07 0.16 -0.05 0.08 -0.15 46 1 -0.01 -0.02 0.11 0.07 -0.10 0.20 -0.02 0.02 -0.03 47 1 -0.07 0.04 -0.05 0.05 -0.04 0.07 0.03 -0.07 0.19 48 1 -0.11 0.07 -0.18 0.01 0.05 -0.10 0.05 -0.11 0.27 49 1 -0.08 0.04 -0.15 -0.01 0.08 -0.14 0.02 -0.05 0.14 50 6 -0.01 -0.02 -0.00 0.01 0.04 -0.02 0.00 -0.01 -0.03 51 6 0.03 -0.03 -0.01 0.12 0.02 -0.01 0.06 -0.03 -0.06 52 6 0.05 -0.04 -0.01 0.15 0.03 -0.01 0.12 -0.08 -0.07 53 6 0.03 -0.04 -0.01 0.06 0.06 -0.02 0.13 -0.10 -0.04 54 6 -0.02 -0.03 0.00 -0.06 0.07 -0.03 0.07 -0.07 -0.01 55 6 -0.03 -0.02 0.00 -0.08 0.06 -0.03 0.01 -0.03 -0.01 56 1 -0.06 -0.01 0.01 -0.16 0.08 -0.04 -0.02 -0.02 0.01 57 1 -0.04 -0.03 0.01 -0.13 0.09 -0.03 0.08 -0.09 0.01 58 1 0.04 -0.05 -0.01 0.08 0.06 -0.02 0.19 -0.13 -0.04 59 1 0.09 -0.05 -0.02 0.24 0.02 -0.00 0.17 -0.09 -0.09 60 1 0.06 -0.03 -0.02 0.19 0.01 -0.01 0.05 -0.02 -0.08 7 8 9 A A A Frequencies -- 47.9708 57.2816 61.0779 Red. masses -- 4.4188 3.8287 4.5552 Frc consts -- 0.0060 0.0074 0.0100 IR Inten -- 0.0088 0.2879 0.1477 Atom AN X Y Z X Y Z X Y Z 1 15 -0.04 -0.03 -0.02 0.01 0.00 -0.04 0.02 -0.00 -0.05 2 8 -0.03 -0.04 0.00 -0.01 -0.03 -0.05 0.01 0.01 -0.08 3 6 -0.04 -0.03 -0.01 0.00 -0.04 -0.06 0.02 0.00 -0.06 4 6 -0.03 -0.03 -0.02 0.01 -0.04 -0.06 0.01 -0.01 -0.05 5 6 -0.00 -0.03 -0.02 0.06 -0.02 -0.02 0.01 -0.00 -0.03 6 8 0.03 -0.03 -0.02 0.10 0.01 -0.00 0.01 0.01 -0.02 7 8 -0.01 -0.02 -0.03 0.07 -0.06 0.01 0.02 -0.02 -0.02 8 6 0.02 -0.02 -0.04 0.14 -0.04 0.07 0.02 -0.01 0.01 9 6 0.02 -0.01 -0.04 -0.09 -0.13 0.10 -0.02 -0.05 0.02 10 1 0.01 0.01 -0.05 -0.21 -0.15 -0.09 -0.03 -0.06 -0.01 11 1 0.01 -0.03 -0.03 -0.22 -0.20 0.25 -0.04 -0.06 0.05 12 1 0.04 -0.01 -0.05 -0.04 -0.12 0.16 -0.01 -0.04 0.05 13 1 0.03 -0.04 -0.03 0.24 -0.02 0.25 0.04 0.00 0.04 14 1 0.03 -0.01 -0.05 0.25 0.01 -0.07 0.04 -0.00 -0.01 15 1 -0.04 -0.03 -0.02 0.02 -0.06 -0.06 0.01 -0.02 -0.05 16 1 -0.05 -0.04 -0.02 0.00 -0.04 -0.06 0.03 0.01 -0.05 17 6 -0.02 -0.00 -0.01 0.00 -0.02 -0.04 0.01 0.00 -0.03 18 6 0.02 0.02 0.01 0.01 0.01 0.01 -0.01 0.02 -0.01 19 6 0.04 0.08 0.03 0.02 0.07 0.08 -0.01 0.03 0.04 20 6 0.03 0.12 0.03 0.03 0.09 0.10 0.00 0.03 0.05 21 6 -0.01 0.09 0.01 0.02 0.04 0.05 0.02 0.00 0.02 22 6 -0.04 0.03 -0.02 0.01 -0.01 -0.02 0.02 -0.01 -0.02 23 1 -0.07 0.02 -0.03 0.01 -0.04 -0.05 0.03 -0.03 -0.04 24 1 -0.02 0.12 0.00 0.03 0.06 0.07 0.03 -0.01 0.04 25 1 0.05 0.16 0.05 0.04 0.13 0.16 0.00 0.04 0.09 26 1 0.08 0.10 0.05 0.03 0.10 0.12 -0.02 0.05 0.06 27 1 0.03 -0.00 0.02 0.01 0.01 -0.00 -0.02 0.03 -0.02 28 6 -0.01 -0.00 -0.01 -0.00 0.00 -0.02 0.00 0.01 -0.01 29 6 0.15 0.14 -0.00 -0.03 0.02 -0.01 -0.06 0.02 -0.01 30 6 0.21 0.20 0.01 -0.09 -0.02 0.01 -0.04 0.05 0.03 31 6 0.13 0.12 0.02 -0.13 -0.07 0.04 0.04 0.08 0.07 32 6 -0.03 -0.03 0.02 -0.10 -0.08 0.03 0.09 0.07 0.06 33 6 -0.10 -0.09 0.00 -0.03 -0.04 0.01 0.07 0.04 0.02 34 1 -0.22 -0.20 -0.00 -0.01 -0.06 0.01 0.12 0.03 0.02 35 1 -0.11 -0.09 0.02 -0.12 -0.12 0.05 0.15 0.10 0.09 36 1 0.18 0.17 0.03 -0.18 -0.10 0.06 0.05 0.11 0.10 37 1 0.34 0.32 0.02 -0.12 -0.01 0.02 -0.09 0.06 0.04 38 1 0.22 0.22 -0.01 -0.01 0.05 -0.03 -0.11 -0.00 -0.03 39 6 -0.05 -0.02 -0.00 -0.02 0.01 -0.02 0.02 -0.01 -0.03 40 6 -0.04 -0.05 0.06 -0.03 -0.01 0.02 -0.01 0.03 -0.11 41 6 -0.04 -0.06 0.10 -0.05 0.00 0.03 0.00 -0.01 -0.01 42 6 -0.04 -0.05 0.09 -0.05 0.04 0.01 0.05 -0.08 0.17 43 6 -0.05 -0.02 0.03 -0.04 0.06 -0.03 0.08 -0.10 0.24 44 6 -0.05 -0.00 -0.02 -0.02 0.05 -0.04 0.06 -0.06 0.13 45 1 -0.05 0.02 -0.06 -0.01 0.07 -0.07 0.09 -0.09 0.20 46 1 -0.05 -0.00 0.01 -0.04 0.09 -0.05 0.11 -0.15 0.38 47 1 -0.04 -0.06 0.13 -0.07 0.05 0.02 0.06 -0.11 0.27 48 1 -0.04 -0.09 0.15 -0.06 -0.02 0.06 -0.02 0.01 -0.07 49 1 -0.04 -0.07 0.07 -0.03 -0.04 0.04 -0.04 0.07 -0.24 50 6 -0.02 -0.03 -0.02 0.02 0.02 -0.03 0.01 -0.02 -0.05 51 6 0.04 -0.04 -0.02 -0.03 0.04 -0.01 -0.05 -0.01 -0.05 52 6 0.07 -0.04 -0.02 -0.02 0.06 -0.01 -0.14 0.00 -0.05 53 6 0.04 -0.04 -0.02 0.04 0.06 -0.03 -0.18 0.01 -0.05 54 6 -0.03 -0.03 -0.02 0.08 0.05 -0.05 -0.11 -0.01 -0.04 55 6 -0.06 -0.02 -0.02 0.07 0.02 -0.05 -0.01 -0.02 -0.04 56 1 -0.10 -0.01 -0.02 0.09 0.01 -0.07 0.04 -0.03 -0.04 57 1 -0.05 -0.02 -0.02 0.12 0.05 -0.06 -0.13 -0.00 -0.04 58 1 0.06 -0.04 -0.02 0.05 0.08 -0.02 -0.27 0.02 -0.05 59 1 0.11 -0.05 -0.02 -0.05 0.07 0.01 -0.19 0.01 -0.05 60 1 0.06 -0.04 -0.02 -0.07 0.03 0.01 -0.02 -0.01 -0.05 10 11 12 A A A Frequencies -- 66.3870 71.7508 85.2608 Red. masses -- 3.8510 3.1284 4.0587 Frc consts -- 0.0100 0.0095 0.0174 IR Inten -- 0.2487 0.1261 0.2309 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.03 0.00 -0.05 -0.02 0.02 -0.00 0.01 0.01 2 8 0.01 0.02 0.03 -0.04 -0.00 0.03 -0.01 0.03 -0.00 3 6 0.02 0.02 0.04 -0.05 0.00 0.01 -0.01 0.04 0.00 4 6 0.00 0.02 0.04 -0.04 0.01 0.01 -0.00 0.03 0.01 5 6 0.06 0.02 0.02 0.01 0.01 0.01 -0.00 0.03 0.01 6 8 0.14 0.00 0.01 0.01 0.00 0.01 -0.02 0.03 0.01 7 8 0.04 0.05 -0.01 0.07 0.03 0.01 0.01 0.04 0.01 8 6 0.17 0.06 -0.06 0.20 0.04 -0.01 0.02 0.04 -0.01 9 6 -0.04 0.10 -0.11 -0.07 0.03 -0.04 -0.01 0.06 -0.02 10 1 -0.17 0.18 -0.27 -0.24 0.10 -0.26 -0.03 0.06 -0.04 11 1 -0.17 0.06 0.07 -0.24 -0.04 0.19 -0.03 0.06 0.01 12 1 0.07 0.10 -0.16 0.05 0.04 -0.05 -0.00 0.05 -0.03 13 1 0.29 -0.01 0.09 0.36 -0.00 0.20 0.04 0.03 0.01 14 1 0.29 0.09 -0.23 0.36 0.10 -0.22 0.04 0.04 -0.03 15 1 -0.02 0.02 0.05 -0.04 -0.00 0.01 0.02 0.03 -0.00 16 1 0.02 0.03 0.05 -0.06 0.00 0.01 -0.01 0.04 0.00 17 6 0.02 0.02 0.03 -0.05 0.01 0.01 -0.01 0.03 0.00 18 6 0.03 -0.00 0.01 -0.04 0.01 0.00 -0.03 0.03 -0.00 19 6 0.03 -0.02 -0.04 -0.04 0.01 -0.00 -0.04 0.01 -0.00 20 6 0.02 -0.02 -0.06 -0.04 0.02 -0.01 -0.03 -0.01 -0.00 21 6 0.01 0.00 -0.03 -0.05 0.02 -0.00 -0.02 -0.00 -0.00 22 6 0.01 0.02 0.01 -0.05 0.01 0.00 -0.01 0.02 0.00 23 1 -0.00 0.03 0.03 -0.06 0.02 0.00 0.00 0.02 0.00 24 1 -0.00 0.00 -0.05 -0.05 0.02 -0.01 -0.01 -0.01 -0.00 25 1 0.02 -0.04 -0.10 -0.04 0.02 -0.01 -0.04 -0.02 -0.01 26 1 0.04 -0.03 -0.06 -0.03 0.01 -0.00 -0.05 0.01 -0.01 27 1 0.04 -0.00 0.02 -0.04 0.00 0.01 -0.03 0.03 -0.00 28 6 -0.00 0.03 0.00 -0.04 -0.02 0.01 0.01 0.00 -0.02 29 6 -0.02 0.00 0.00 -0.04 -0.03 0.01 0.09 0.02 -0.02 30 6 -0.07 -0.04 -0.01 0.01 0.01 0.01 0.09 -0.01 -0.05 31 6 -0.10 -0.06 -0.01 0.07 0.06 0.00 0.00 -0.05 -0.08 32 6 -0.07 -0.03 -0.01 0.07 0.07 0.00 -0.07 -0.06 -0.08 33 6 -0.02 0.02 -0.01 0.01 0.02 0.01 -0.06 -0.04 -0.04 34 1 -0.01 0.04 -0.00 0.01 0.03 0.01 -0.10 -0.05 -0.04 35 1 -0.09 -0.04 -0.02 0.11 0.11 -0.00 -0.13 -0.09 -0.10 36 1 -0.14 -0.09 -0.02 0.12 0.10 -0.00 -0.01 -0.07 -0.10 37 1 -0.09 -0.06 -0.01 0.01 0.00 0.01 0.15 0.01 -0.05 38 1 -0.01 0.01 0.01 -0.08 -0.07 0.02 0.15 0.05 0.00 39 6 -0.01 0.04 -0.01 -0.02 -0.05 0.01 -0.00 0.02 -0.00 40 6 -0.00 0.02 0.05 0.02 -0.01 -0.04 -0.01 0.03 -0.03 41 6 0.01 -0.00 0.09 0.05 -0.03 -0.10 -0.00 0.02 -0.01 42 6 0.00 0.01 0.09 0.04 -0.08 -0.09 0.01 -0.01 0.06 43 6 -0.00 0.04 0.03 0.01 -0.12 -0.03 0.02 -0.03 0.08 44 6 -0.01 0.05 -0.02 -0.02 -0.10 0.02 0.01 -0.01 0.05 45 1 -0.01 0.07 -0.06 -0.04 -0.13 0.06 0.01 -0.02 0.07 46 1 -0.01 0.05 0.02 0.01 -0.16 -0.03 0.03 -0.05 0.13 47 1 0.01 -0.01 0.13 0.06 -0.09 -0.13 0.02 -0.03 0.09 48 1 0.01 -0.02 0.14 0.07 0.01 -0.14 -0.00 0.03 -0.03 49 1 0.00 0.01 0.05 0.02 0.03 -0.05 -0.02 0.05 -0.07 50 6 -0.01 -0.02 -0.00 -0.03 0.00 0.02 -0.01 -0.01 0.02 51 6 0.04 -0.06 -0.06 -0.01 0.01 0.04 -0.20 0.00 -0.00 52 6 0.01 -0.11 -0.06 0.04 0.03 0.04 -0.19 -0.03 -0.01 53 6 -0.08 -0.13 -0.02 0.07 0.04 0.02 0.05 -0.08 0.02 54 6 -0.13 -0.10 0.04 0.04 0.03 0.00 0.23 -0.10 0.04 55 6 -0.09 -0.04 0.04 -0.01 0.01 -0.00 0.18 -0.07 0.04 56 1 -0.11 -0.02 0.08 -0.03 0.01 -0.02 0.28 -0.08 0.06 57 1 -0.19 -0.12 0.08 0.06 0.04 -0.01 0.40 -0.14 0.05 58 1 -0.11 -0.17 -0.02 0.12 0.05 0.03 0.08 -0.11 0.01 59 1 0.05 -0.14 -0.11 0.06 0.03 0.06 -0.34 -0.02 -0.03 60 1 0.10 -0.04 -0.10 -0.02 0.00 0.06 -0.35 0.04 -0.01 13 14 15 A A A Frequencies -- 93.2443 112.5987 132.3062 Red. masses -- 8.4551 5.3299 3.8422 Frc consts -- 0.0433 0.0398 0.0396 IR Inten -- 1.2539 1.1314 0.4812 Atom AN X Y Z X Y Z X Y Z 1 15 -0.04 0.01 -0.00 -0.06 0.02 -0.05 -0.02 0.05 0.04 2 8 -0.03 -0.02 0.02 0.04 -0.04 0.10 -0.07 0.02 -0.02 3 6 -0.03 -0.02 0.01 0.04 -0.05 0.13 -0.04 -0.05 -0.04 4 6 -0.04 -0.02 0.00 0.01 -0.03 0.09 0.04 -0.05 -0.00 5 6 0.09 -0.00 0.02 0.02 -0.04 0.07 0.10 -0.05 0.00 6 8 0.55 0.04 0.05 -0.09 -0.07 0.05 0.04 -0.06 -0.00 7 8 -0.31 -0.04 -0.02 0.11 -0.01 0.06 0.20 -0.04 0.01 8 6 -0.15 -0.02 -0.01 -0.04 -0.03 0.01 -0.07 -0.07 -0.03 9 6 0.12 0.01 -0.00 -0.03 0.02 -0.02 -0.03 -0.05 -0.04 10 1 0.16 0.12 0.13 0.05 -0.06 0.06 0.15 -0.25 0.12 11 1 0.19 -0.09 -0.13 0.04 0.16 -0.07 0.12 0.21 -0.18 12 1 0.23 0.02 -0.00 -0.17 -0.00 -0.07 -0.34 -0.08 -0.08 13 1 -0.18 -0.15 -0.13 -0.10 0.03 -0.06 -0.20 0.06 -0.16 14 1 -0.21 0.09 0.10 -0.09 -0.14 0.05 -0.18 -0.25 0.08 15 1 -0.09 -0.05 0.02 -0.06 -0.04 0.12 0.07 -0.09 -0.02 16 1 -0.02 -0.02 0.01 0.06 -0.06 0.12 -0.05 -0.02 -0.03 17 6 -0.02 -0.01 0.01 0.06 -0.04 0.12 -0.05 -0.07 -0.08 18 6 0.00 -0.01 0.01 0.13 -0.06 0.09 -0.04 -0.05 -0.06 19 6 0.01 0.01 -0.00 0.15 -0.06 -0.01 -0.01 0.03 0.02 20 6 0.00 0.02 -0.02 0.11 -0.04 -0.07 -0.01 0.09 0.07 21 6 -0.02 0.02 -0.02 0.05 -0.01 -0.03 -0.03 0.04 0.01 22 6 -0.03 -0.00 -0.01 0.03 -0.01 0.07 -0.06 -0.05 -0.07 23 1 -0.06 -0.00 -0.01 -0.02 0.01 0.10 -0.08 -0.07 -0.10 24 1 -0.03 0.03 -0.03 0.01 0.02 -0.07 -0.03 0.07 0.03 25 1 0.01 0.04 -0.02 0.12 -0.05 -0.16 0.02 0.17 0.15 26 1 0.03 0.01 0.00 0.19 -0.09 -0.05 0.01 0.06 0.05 27 1 0.01 -0.02 0.02 0.16 -0.08 0.13 -0.04 -0.08 -0.08 28 6 -0.04 0.01 -0.01 -0.03 0.05 -0.07 -0.01 0.07 0.03 29 6 -0.07 0.00 -0.01 -0.07 0.07 -0.06 0.01 0.03 0.03 30 6 -0.07 0.01 -0.00 -0.10 0.08 -0.02 -0.00 -0.00 -0.02 31 6 -0.03 0.04 0.01 -0.08 0.07 0.01 -0.04 -0.00 -0.05 32 6 -0.00 0.05 0.01 -0.03 0.05 0.01 -0.05 0.05 -0.05 33 6 -0.01 0.04 -0.00 -0.01 0.04 -0.04 -0.03 0.08 -0.01 34 1 0.01 0.05 -0.00 0.02 0.03 -0.04 -0.05 0.11 -0.00 35 1 0.02 0.06 0.01 -0.01 0.03 0.04 -0.07 0.05 -0.08 36 1 -0.03 0.04 0.01 -0.10 0.07 0.04 -0.06 -0.03 -0.08 37 1 -0.09 0.00 -0.00 -0.14 0.09 -0.02 0.01 -0.04 -0.02 38 1 -0.10 -0.02 -0.02 -0.09 0.09 -0.10 0.04 0.03 0.05 39 6 -0.02 -0.01 -0.01 -0.05 0.03 -0.09 -0.01 0.05 0.04 40 6 0.01 0.01 -0.04 -0.03 0.03 -0.08 0.04 0.08 0.02 41 6 0.04 -0.02 -0.04 0.01 -0.02 0.00 0.09 0.04 -0.02 42 6 0.04 -0.07 -0.01 0.02 -0.08 0.08 0.08 -0.02 -0.04 43 6 0.01 -0.09 0.01 -0.01 -0.07 0.04 0.03 -0.05 -0.01 44 6 -0.02 -0.06 0.01 -0.05 -0.01 -0.05 -0.02 -0.01 0.02 45 1 -0.05 -0.08 0.02 -0.06 -0.01 -0.07 -0.06 -0.04 0.04 46 1 0.01 -0.13 0.03 0.00 -0.10 0.09 0.02 -0.10 -0.02 47 1 0.07 -0.09 -0.01 0.05 -0.13 0.16 0.12 -0.04 -0.07 48 1 0.06 0.00 -0.06 0.03 -0.02 0.02 0.14 0.07 -0.04 49 1 0.01 0.05 -0.05 -0.04 0.06 -0.12 0.05 0.12 0.03 50 6 -0.06 0.02 0.01 -0.12 0.05 -0.05 -0.01 0.03 0.04 51 6 -0.07 0.03 0.01 -0.11 0.05 -0.05 0.01 0.01 0.01 52 6 -0.00 0.03 0.02 0.02 0.03 -0.05 0.01 -0.03 0.00 53 6 0.09 0.02 0.01 0.13 0.02 -0.05 -0.01 -0.05 0.04 54 6 0.09 0.01 0.00 0.08 0.03 -0.06 -0.03 -0.03 0.07 55 6 0.01 0.02 -0.00 -0.05 0.04 -0.06 -0.02 0.01 0.08 56 1 0.01 0.01 -0.01 -0.07 0.04 -0.06 -0.03 0.03 0.10 57 1 0.15 0.01 -0.01 0.16 0.02 -0.06 -0.05 -0.05 0.10 58 1 0.16 0.01 0.01 0.26 0.00 -0.05 -0.02 -0.08 0.03 59 1 -0.01 0.03 0.02 0.04 0.03 -0.04 0.03 -0.05 -0.03 60 1 -0.12 0.04 0.02 -0.16 0.05 -0.04 0.03 0.03 -0.02 16 17 18 A A A Frequencies -- 138.2999 153.9931 199.0666 Red. masses -- 4.0314 4.5860 4.5505 Frc consts -- 0.0454 0.0641 0.1062 IR Inten -- 13.8642 14.8128 5.7878 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 -0.06 -0.03 0.04 0.01 -0.02 -0.03 -0.01 0.02 2 8 -0.00 0.03 -0.05 -0.03 0.05 -0.15 -0.04 0.04 0.00 3 6 -0.00 0.06 -0.01 0.00 -0.00 -0.03 0.00 -0.00 0.04 4 6 0.05 0.02 0.04 -0.01 -0.12 0.08 0.06 0.03 0.02 5 6 0.10 0.04 0.11 -0.09 -0.11 0.15 0.00 0.01 -0.01 6 8 0.10 0.06 0.11 -0.09 -0.11 0.15 -0.03 0.01 -0.02 7 8 0.16 0.06 0.11 -0.15 -0.10 0.13 -0.06 0.02 -0.02 8 6 -0.07 0.02 0.01 0.05 -0.10 -0.02 -0.01 0.03 0.01 9 6 -0.04 0.17 -0.07 0.02 0.11 -0.13 0.01 -0.00 0.02 10 1 0.13 0.03 0.12 -0.14 0.41 -0.21 -0.06 0.09 -0.03 11 1 0.10 0.48 -0.17 -0.11 0.00 0.02 -0.05 -0.14 0.06 12 1 -0.33 0.12 -0.21 0.30 0.11 -0.32 0.15 0.02 0.06 13 1 -0.19 0.10 -0.13 0.14 -0.28 0.03 0.01 0.01 0.03 14 1 -0.17 -0.17 0.09 0.13 -0.05 -0.12 0.01 0.08 -0.00 15 1 0.04 -0.06 0.03 0.02 -0.17 0.06 0.08 0.06 0.02 16 1 -0.02 0.09 0.01 0.04 0.12 0.03 0.03 -0.01 0.03 17 6 -0.02 0.03 -0.03 -0.01 -0.04 -0.07 -0.02 -0.05 0.02 18 6 -0.05 0.04 -0.03 -0.02 -0.02 -0.05 0.02 -0.06 0.01 19 6 -0.06 0.03 0.00 -0.01 0.02 0.01 0.05 -0.02 0.01 20 6 -0.04 0.02 0.02 0.00 0.05 0.05 0.03 0.02 0.00 21 6 -0.02 0.01 0.01 0.00 0.01 0.00 -0.01 0.01 -0.00 22 6 -0.01 0.02 -0.02 -0.01 -0.03 -0.06 -0.03 -0.03 0.00 23 1 0.01 0.02 -0.02 -0.01 -0.05 -0.08 -0.07 -0.04 0.00 24 1 -0.00 -0.01 0.02 0.01 0.02 0.02 -0.03 0.04 -0.01 25 1 -0.05 0.01 0.05 0.01 0.10 0.12 0.05 0.06 0.01 26 1 -0.08 0.03 0.01 -0.01 0.05 0.04 0.08 -0.01 0.01 27 1 -0.06 0.05 -0.04 -0.03 -0.03 -0.07 0.04 -0.08 0.03 28 6 0.02 -0.05 -0.00 0.04 0.03 -0.01 0.04 0.08 0.15 29 6 0.01 -0.05 -0.00 0.03 0.03 -0.01 0.11 0.00 0.14 30 6 0.00 -0.04 0.02 -0.00 0.00 -0.00 0.07 -0.09 0.04 31 6 0.03 -0.04 0.03 -0.02 -0.01 0.00 -0.02 -0.09 -0.04 32 6 0.05 -0.04 0.03 0.00 -0.00 -0.00 -0.03 0.04 -0.03 33 6 0.04 -0.06 0.02 0.03 0.02 -0.00 0.01 0.13 0.08 34 1 0.05 -0.07 0.01 0.04 0.03 -0.00 -0.01 0.21 0.09 35 1 0.07 -0.04 0.04 -0.01 -0.01 0.00 -0.08 0.06 -0.10 36 1 0.03 -0.03 0.05 -0.05 -0.04 0.00 -0.07 -0.18 -0.12 37 1 -0.01 -0.04 0.02 -0.02 -0.00 -0.00 0.10 -0.18 0.03 38 1 -0.01 -0.06 -0.01 0.04 0.04 -0.01 0.16 -0.02 0.21 39 6 -0.02 -0.06 -0.03 0.04 0.03 -0.03 -0.10 0.07 -0.09 40 6 -0.05 -0.07 -0.01 0.03 0.03 -0.02 -0.06 0.09 -0.10 41 6 -0.09 -0.05 0.01 0.03 0.03 0.00 0.01 0.01 -0.01 42 6 -0.08 -0.02 0.01 0.03 0.04 0.02 0.02 -0.09 0.07 43 6 -0.05 0.00 -0.00 0.04 0.04 0.01 -0.05 -0.07 -0.02 44 6 -0.02 -0.02 -0.02 0.05 0.04 -0.01 -0.12 0.02 -0.11 45 1 0.01 -0.00 -0.03 0.06 0.05 -0.01 -0.17 0.03 -0.16 46 1 -0.04 0.04 0.00 0.05 0.05 0.02 -0.05 -0.12 0.00 47 1 -0.10 -0.00 0.03 0.03 0.03 0.04 0.08 -0.17 0.18 48 1 -0.11 -0.07 0.02 0.01 0.02 0.01 0.06 0.01 0.01 49 1 -0.06 -0.10 -0.02 0.03 0.02 -0.03 -0.07 0.14 -0.13 50 6 0.02 -0.06 -0.04 -0.03 -0.00 -0.00 0.10 -0.10 -0.03 51 6 0.01 -0.04 -0.00 -0.02 0.01 0.02 0.08 -0.08 0.01 52 6 0.01 0.02 0.01 0.01 0.02 0.02 0.01 0.02 0.02 53 6 -0.00 0.05 -0.04 0.04 0.03 0.01 -0.05 0.07 -0.04 54 6 0.00 0.03 -0.08 0.01 0.02 -0.01 0.01 0.04 -0.10 55 6 0.02 -0.03 -0.08 -0.02 0.01 -0.01 0.09 -0.06 -0.10 56 1 0.03 -0.04 -0.12 -0.04 0.01 -0.02 0.11 -0.09 -0.15 57 1 -0.00 0.06 -0.11 0.02 0.03 -0.03 -0.02 0.07 -0.14 58 1 -0.01 0.09 -0.03 0.08 0.03 0.01 -0.14 0.14 -0.03 59 1 0.01 0.04 0.05 0.03 0.03 0.03 -0.02 0.05 0.09 60 1 0.01 -0.06 0.03 -0.04 0.00 0.03 0.09 -0.11 0.04 19 20 21 A A A Frequencies -- 210.8332 211.3952 225.0146 Red. masses -- 5.1313 4.7493 4.8805 Frc consts -- 0.1344 0.1250 0.1456 IR Inten -- 2.3872 3.5926 1.3055 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.01 0.02 -0.02 0.01 0.01 0.00 0.01 -0.01 2 8 0.04 -0.06 0.13 -0.00 -0.03 0.08 -0.02 -0.05 0.05 3 6 -0.01 0.01 -0.02 0.03 -0.04 -0.03 -0.05 -0.03 0.05 4 6 0.05 0.03 -0.01 0.09 0.05 -0.05 -0.03 -0.02 0.02 5 6 0.01 0.02 -0.03 0.00 0.07 0.01 -0.01 -0.04 0.03 6 8 -0.02 0.02 -0.03 -0.06 0.15 0.04 -0.00 -0.04 0.03 7 8 -0.02 0.03 -0.03 -0.06 0.05 0.05 -0.01 -0.04 0.03 8 6 -0.01 0.03 -0.01 -0.02 0.06 0.06 -0.00 -0.05 0.00 9 6 0.00 -0.01 0.02 -0.01 0.14 0.02 0.00 -0.01 -0.02 10 1 -0.03 0.02 -0.01 -0.12 0.35 -0.03 -0.01 0.03 -0.02 11 1 -0.02 -0.10 0.03 -0.09 0.02 0.10 -0.01 -0.01 -0.01 12 1 0.08 0.00 0.07 0.21 0.15 -0.06 0.03 -0.01 -0.05 13 1 -0.00 0.04 0.00 -0.00 0.02 0.06 -0.00 -0.06 -0.01 14 1 -0.01 0.06 -0.00 -0.00 0.09 0.04 -0.00 -0.06 -0.00 15 1 0.08 0.04 -0.02 0.07 0.04 -0.04 -0.03 -0.04 0.02 16 1 -0.12 -0.03 -0.04 -0.02 -0.10 -0.06 -0.04 -0.05 0.03 17 6 -0.01 0.02 -0.08 0.03 -0.12 -0.10 -0.07 0.01 0.10 18 6 -0.07 0.02 -0.08 0.05 -0.14 -0.11 -0.05 0.02 0.11 19 6 -0.09 0.03 -0.01 0.08 -0.04 0.01 -0.03 0.01 0.01 20 6 -0.06 0.03 0.05 0.11 0.04 0.12 -0.08 0.01 -0.08 21 6 -0.01 -0.01 0.00 0.07 -0.05 0.01 -0.11 0.06 -0.02 22 6 0.00 -0.00 -0.07 0.04 -0.15 -0.10 -0.12 0.07 0.08 23 1 0.03 -0.01 -0.09 0.05 -0.19 -0.15 -0.18 0.09 0.11 24 1 0.01 -0.03 0.03 0.08 -0.01 0.04 -0.14 0.08 -0.05 25 1 -0.06 0.05 0.12 0.14 0.16 0.26 -0.08 -0.03 -0.18 26 1 -0.12 0.04 0.01 0.08 -0.01 0.04 0.02 -0.01 -0.02 27 1 -0.10 0.04 -0.13 0.05 -0.19 -0.15 -0.02 0.02 0.15 28 6 0.18 0.01 -0.04 -0.01 0.00 -0.05 0.12 0.02 -0.11 29 6 0.16 0.03 -0.03 -0.02 0.03 -0.05 0.09 0.08 -0.10 30 6 0.03 -0.04 0.03 -0.03 0.04 -0.02 -0.02 0.04 -0.03 31 6 -0.03 -0.14 0.08 -0.02 0.03 -0.00 -0.07 -0.06 0.04 32 6 0.10 -0.09 0.08 -0.00 0.01 -0.01 0.06 -0.05 0.03 33 6 0.22 -0.02 0.02 0.00 -0.01 -0.03 0.16 -0.01 -0.05 34 1 0.29 -0.03 0.01 0.02 -0.02 -0.03 0.24 -0.02 -0.05 35 1 0.09 -0.13 0.11 0.01 -0.00 0.02 0.06 -0.09 0.08 36 1 -0.17 -0.23 0.12 -0.02 0.04 0.02 -0.18 -0.12 0.09 37 1 -0.06 -0.03 0.03 -0.04 0.06 -0.02 -0.08 0.08 -0.02 38 1 0.18 0.08 -0.06 -0.03 0.04 -0.07 0.11 0.14 -0.15 39 6 -0.04 0.03 -0.06 -0.05 -0.03 0.08 -0.04 0.01 0.09 40 6 -0.03 0.04 -0.08 -0.04 -0.03 0.08 0.00 0.03 0.09 41 6 0.00 -0.00 -0.01 -0.02 -0.03 -0.00 0.04 0.02 0.00 42 6 0.02 -0.05 0.06 -0.04 -0.04 -0.07 0.02 -0.01 -0.07 43 6 -0.01 -0.03 -0.00 -0.06 -0.08 -0.01 -0.02 -0.05 -0.00 44 6 -0.04 0.02 -0.08 -0.07 -0.08 0.07 -0.05 -0.04 0.08 45 1 -0.06 0.03 -0.11 -0.10 -0.10 0.09 -0.09 -0.07 0.12 46 1 -0.01 -0.05 0.02 -0.07 -0.09 -0.04 -0.04 -0.09 -0.03 47 1 0.05 -0.10 0.15 -0.04 -0.03 -0.15 0.03 -0.00 -0.16 48 1 0.02 -0.00 0.00 0.01 -0.00 -0.02 0.08 0.05 -0.02 49 1 -0.04 0.06 -0.11 -0.03 -0.02 0.11 0.02 0.05 0.13 50 6 -0.15 0.08 0.02 0.05 0.06 -0.00 0.13 0.05 -0.04 51 6 -0.12 0.06 -0.00 0.05 0.04 -0.05 0.13 0.03 -0.09 52 6 0.03 -0.00 -0.01 -0.01 -0.00 -0.06 -0.00 0.01 -0.09 53 6 0.10 -0.04 0.02 -0.05 -0.03 -0.02 -0.11 0.01 -0.07 54 6 -0.05 0.00 0.05 0.01 -0.02 0.03 0.03 0.01 -0.03 55 6 -0.16 0.06 0.05 0.06 0.04 0.04 0.16 0.03 -0.02 56 1 -0.19 0.08 0.07 0.08 0.05 0.07 0.22 0.03 0.01 57 1 -0.03 -0.02 0.07 -0.00 -0.04 0.07 0.01 -0.01 0.01 58 1 0.25 -0.09 0.02 -0.12 -0.06 -0.02 -0.27 0.00 -0.07 59 1 0.10 -0.03 -0.04 -0.03 -0.02 -0.10 -0.05 0.01 -0.12 60 1 -0.14 0.08 -0.02 0.07 0.06 -0.08 0.18 0.05 -0.12 22 23 24 A A A Frequencies -- 239.7499 245.7409 252.4475 Red. masses -- 5.4328 5.9881 4.4751 Frc consts -- 0.1840 0.2131 0.1680 IR Inten -- 0.4380 1.3081 0.2607 Atom AN X Y Z X Y Z X Y Z 1 15 0.02 -0.01 -0.00 0.01 0.01 0.03 -0.00 -0.03 -0.02 2 8 0.07 -0.09 0.07 0.09 -0.22 0.26 0.00 -0.04 0.03 3 6 0.01 0.01 -0.06 -0.05 -0.07 -0.02 -0.03 -0.05 0.04 4 6 -0.02 -0.03 -0.03 -0.07 -0.03 -0.06 -0.04 0.02 -0.00 5 6 -0.01 -0.03 0.01 -0.02 -0.02 0.02 -0.02 0.04 -0.02 6 8 -0.01 -0.00 0.02 -0.01 0.05 0.05 0.00 0.05 -0.02 7 8 0.01 -0.06 0.03 -0.00 -0.07 0.07 -0.03 0.06 -0.02 8 6 0.01 -0.06 -0.01 0.01 -0.07 0.02 0.03 0.08 0.02 9 6 0.00 -0.01 -0.04 -0.00 0.05 -0.05 -0.01 0.05 0.04 10 1 0.01 0.00 -0.02 0.00 0.09 -0.00 0.10 -0.13 0.10 11 1 0.01 0.04 -0.04 0.00 0.15 -0.03 0.07 0.23 -0.02 12 1 -0.02 -0.02 -0.10 -0.03 0.02 -0.17 -0.24 0.03 0.05 13 1 0.01 -0.09 -0.01 0.01 -0.11 0.01 0.05 0.07 0.06 14 1 0.02 -0.08 -0.02 0.02 -0.10 0.00 0.05 0.12 0.00 15 1 -0.00 -0.06 -0.04 -0.09 -0.08 -0.05 -0.05 0.05 0.01 16 1 -0.10 -0.01 -0.07 -0.21 -0.18 -0.09 0.00 -0.07 0.02 17 6 0.08 0.12 -0.07 -0.00 0.03 -0.05 -0.08 -0.11 0.03 18 6 -0.00 0.14 -0.05 -0.05 0.04 -0.05 -0.03 -0.14 0.00 19 6 -0.07 0.04 -0.01 -0.08 0.02 -0.00 0.03 -0.03 0.00 20 6 -0.03 -0.07 0.00 -0.06 -0.00 0.02 -0.00 0.08 0.03 21 6 0.08 -0.04 0.02 -0.02 -0.01 0.00 -0.09 0.03 -0.02 22 6 0.14 0.07 -0.02 0.01 0.02 -0.04 -0.13 -0.08 -0.02 23 1 0.24 0.09 -0.01 0.04 0.01 -0.05 -0.21 -0.10 -0.04 24 1 0.13 -0.11 0.06 0.01 -0.04 0.03 -0.12 0.08 -0.04 25 1 -0.08 -0.17 0.00 -0.07 -0.01 0.05 0.04 0.18 0.06 26 1 -0.17 0.04 -0.00 -0.12 0.02 0.00 0.10 -0.03 0.00 27 1 -0.05 0.22 -0.08 -0.08 0.06 -0.09 -0.00 -0.20 -0.00 28 6 0.00 0.07 -0.06 -0.09 -0.07 0.05 0.01 -0.03 -0.12 29 6 -0.01 0.12 -0.07 -0.09 -0.12 0.06 -0.03 0.03 -0.12 30 6 -0.06 0.11 -0.05 0.03 -0.05 0.03 -0.05 0.07 -0.04 31 6 -0.11 0.06 -0.05 0.11 0.04 0.00 -0.03 0.04 0.01 32 6 -0.05 0.06 -0.05 -0.03 -0.02 0.01 0.02 -0.03 0.00 33 6 0.01 0.09 -0.07 -0.12 -0.08 0.04 0.04 -0.06 -0.08 34 1 0.03 0.11 -0.07 -0.18 -0.10 0.04 0.08 -0.10 -0.08 35 1 -0.05 0.04 -0.03 -0.04 -0.00 -0.02 0.04 -0.07 0.06 36 1 -0.17 0.02 -0.03 0.24 0.13 -0.02 -0.04 0.06 0.07 37 1 -0.07 0.11 -0.05 0.08 -0.04 0.02 -0.08 0.12 -0.04 38 1 -0.01 0.16 -0.10 -0.14 -0.18 0.08 -0.06 0.06 -0.18 39 6 -0.05 -0.01 -0.05 0.00 0.10 -0.04 0.06 0.04 -0.06 40 6 -0.06 -0.02 -0.07 0.03 0.12 -0.06 0.05 0.04 -0.07 41 6 -0.05 -0.05 -0.02 0.08 0.08 0.00 0.05 0.04 -0.00 42 6 -0.04 -0.09 0.03 0.10 0.03 0.07 0.07 0.06 0.07 43 6 -0.05 -0.07 -0.03 0.04 0.05 -0.00 0.07 0.09 0.01 44 6 -0.06 -0.03 -0.08 0.00 0.10 -0.07 0.07 0.09 -0.06 45 1 -0.09 -0.02 -0.11 -0.02 0.11 -0.11 0.10 0.11 -0.10 46 1 -0.05 -0.07 -0.02 0.04 0.02 0.01 0.07 0.10 0.02 47 1 -0.02 -0.12 0.09 0.13 -0.02 0.16 0.07 0.04 0.14 48 1 -0.03 -0.05 -0.01 0.10 0.08 0.02 0.02 0.02 0.01 49 1 -0.07 -0.01 -0.10 0.03 0.15 -0.07 0.04 0.05 -0.10 50 6 0.09 -0.07 0.08 0.05 0.04 -0.04 0.03 -0.12 0.04 51 6 0.10 -0.06 0.13 0.05 0.03 -0.09 0.03 -0.10 0.12 52 6 0.02 -0.00 0.15 -0.01 0.01 -0.10 0.02 -0.01 0.14 53 6 -0.06 0.03 0.14 -0.04 0.01 -0.09 -0.02 0.04 0.09 54 6 0.00 -0.01 0.09 0.02 0.02 -0.05 -0.01 -0.00 0.01 55 6 0.08 -0.06 0.08 0.06 0.04 -0.05 0.02 -0.10 -0.00 56 1 0.10 -0.07 0.07 0.07 0.04 -0.04 0.03 -0.12 -0.05 57 1 -0.03 0.02 0.06 0.02 -0.00 -0.03 -0.02 0.04 -0.05 58 1 -0.17 0.07 0.14 -0.09 -0.00 -0.09 -0.06 0.10 0.09 59 1 0.00 0.01 0.17 -0.03 0.01 -0.11 0.02 0.01 0.19 60 1 0.13 -0.09 0.17 0.07 0.05 -0.12 0.03 -0.14 0.17 25 26 27 A A A Frequencies -- 260.3448 265.1603 279.1268 Red. masses -- 1.4050 4.4695 4.7712 Frc consts -- 0.0561 0.1852 0.2190 IR Inten -- 6.7519 1.6537 1.6874 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 -0.01 0.00 -0.01 -0.04 0.02 -0.04 -0.01 -0.00 2 8 0.01 -0.00 0.03 0.05 -0.09 0.13 -0.02 0.06 -0.03 3 6 -0.00 0.00 0.01 -0.01 -0.02 0.01 0.02 0.06 0.01 4 6 0.03 0.01 0.02 0.00 0.01 -0.00 0.05 0.01 0.06 5 6 0.05 0.00 0.00 -0.01 0.00 -0.00 0.01 -0.02 0.02 6 8 0.01 -0.02 -0.01 -0.01 0.01 -0.00 0.00 -0.07 -0.01 7 8 0.09 0.01 -0.00 -0.05 0.00 -0.00 -0.03 0.02 -0.02 8 6 -0.09 -0.01 -0.01 0.03 0.01 0.01 0.02 0.02 -0.02 9 6 -0.00 -0.01 0.00 0.00 0.01 0.01 0.01 -0.04 0.01 10 1 -0.26 0.39 -0.15 0.10 -0.15 0.06 0.05 -0.14 0.01 11 1 -0.18 -0.49 0.13 0.07 0.18 -0.04 0.04 -0.01 -0.03 12 1 0.56 0.05 0.05 -0.22 -0.01 -0.00 -0.08 -0.04 0.07 13 1 -0.18 0.07 -0.10 0.08 -0.02 0.05 0.04 0.00 0.01 14 1 -0.17 -0.10 0.08 0.07 0.06 -0.03 0.03 0.05 -0.04 15 1 0.02 -0.00 0.02 0.01 0.00 -0.00 0.06 0.01 0.05 16 1 -0.02 0.00 0.01 -0.10 -0.06 -0.02 -0.00 0.11 0.04 17 6 -0.01 0.00 -0.00 0.01 0.02 -0.04 0.05 0.05 -0.05 18 6 -0.02 0.00 -0.00 -0.02 0.02 -0.05 0.03 0.05 -0.05 19 6 -0.02 0.01 -0.00 -0.04 0.01 -0.01 -0.00 0.01 -0.01 20 6 -0.02 0.01 0.00 -0.02 0.00 0.03 0.03 -0.03 0.02 21 6 -0.02 0.01 -0.00 0.01 -0.01 0.00 0.08 -0.03 0.01 22 6 -0.01 0.01 -0.01 0.02 0.00 -0.04 0.10 0.01 -0.03 23 1 -0.02 0.01 -0.00 0.05 -0.01 -0.05 0.16 0.01 -0.03 24 1 -0.01 0.01 -0.00 0.03 -0.03 0.02 0.10 -0.06 0.04 25 1 -0.02 0.01 0.00 -0.02 0.01 0.06 0.01 -0.06 0.05 26 1 -0.02 0.01 -0.00 -0.06 0.01 0.00 -0.06 0.02 0.00 27 1 -0.02 0.01 -0.01 -0.04 0.03 -0.07 0.01 0.09 -0.06 28 6 -0.01 -0.00 -0.01 0.02 0.08 0.05 0.00 -0.06 -0.08 29 6 -0.02 0.01 -0.02 0.06 0.11 0.05 -0.05 -0.06 -0.08 30 6 -0.01 0.02 -0.01 -0.01 0.03 0.01 -0.02 -0.00 -0.02 31 6 -0.01 0.02 -0.00 -0.11 -0.01 -0.04 0.06 0.02 0.04 32 6 -0.01 0.00 -0.01 -0.04 0.08 -0.03 0.04 -0.07 0.03 33 6 -0.01 -0.00 -0.01 0.03 0.15 0.01 0.01 -0.12 -0.03 34 1 -0.01 -0.01 -0.01 0.03 0.22 0.01 0.02 -0.18 -0.04 35 1 -0.00 0.00 0.00 -0.05 0.09 -0.05 0.06 -0.08 0.07 36 1 -0.00 0.02 0.00 -0.21 -0.11 -0.07 0.12 0.09 0.08 37 1 -0.02 0.02 -0.01 0.01 -0.02 0.00 -0.05 0.05 -0.01 38 1 -0.02 0.01 -0.02 0.11 0.14 0.06 -0.09 -0.07 -0.11 39 6 0.02 -0.00 0.00 0.06 -0.04 0.07 -0.14 0.13 0.10 40 6 0.02 -0.00 0.01 0.07 -0.06 0.12 -0.02 0.19 0.12 41 6 0.01 0.01 0.00 0.03 0.00 0.02 0.10 0.13 0.04 42 6 0.01 0.02 -0.00 0.01 0.08 -0.09 0.07 0.02 -0.04 43 6 0.02 0.02 0.01 0.05 0.03 0.04 -0.06 -0.04 0.01 44 6 0.02 0.01 0.01 0.08 -0.03 0.14 -0.17 0.04 0.09 45 1 0.03 0.01 0.02 0.13 -0.06 0.21 -0.26 -0.00 0.10 46 1 0.02 0.03 0.01 0.05 0.04 0.03 -0.09 -0.16 -0.04 47 1 0.00 0.03 -0.01 -0.04 0.16 -0.24 0.14 -0.03 -0.12 48 1 0.00 0.00 0.00 0.01 0.00 0.01 0.20 0.18 0.03 49 1 0.02 -0.01 0.01 0.08 -0.09 0.17 0.01 0.30 0.18 50 6 -0.01 -0.04 -0.00 -0.06 -0.12 -0.06 -0.02 -0.10 -0.01 51 6 -0.01 -0.03 0.02 -0.08 -0.10 -0.01 -0.04 -0.09 0.04 52 6 -0.00 -0.01 0.02 -0.02 -0.02 -0.01 0.00 -0.02 0.05 53 6 0.00 0.01 0.00 0.05 0.03 -0.08 0.02 0.02 -0.01 54 6 -0.00 -0.00 -0.02 -0.00 0.00 -0.15 -0.02 0.00 -0.07 55 6 -0.01 -0.03 -0.02 -0.07 -0.08 -0.14 -0.03 -0.07 -0.07 56 1 -0.01 -0.03 -0.04 -0.09 -0.11 -0.22 -0.03 -0.10 -0.12 57 1 0.00 0.01 -0.04 0.02 0.03 -0.20 -0.02 0.03 -0.11 58 1 0.01 0.02 0.00 0.13 0.08 -0.08 0.05 0.07 -0.00 59 1 0.00 0.00 0.04 -0.01 0.01 0.06 0.02 0.01 0.10 60 1 -0.01 -0.04 0.03 -0.11 -0.13 0.03 -0.06 -0.11 0.08 28 29 30 A A A Frequencies -- 288.7944 345.7993 380.5421 Red. masses -- 5.3400 5.9314 4.3088 Frc consts -- 0.2624 0.4179 0.3676 IR Inten -- 3.4599 90.9626 25.2240 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.01 -0.03 -0.08 -0.03 0.03 -0.05 -0.06 0.01 2 8 -0.05 -0.07 -0.12 -0.01 0.13 0.09 -0.05 0.00 0.00 3 6 -0.04 -0.09 -0.14 0.05 0.07 0.05 0.01 -0.05 -0.07 4 6 -0.09 -0.02 -0.22 0.32 0.13 0.02 0.27 0.00 -0.05 5 6 -0.03 0.05 -0.08 0.10 0.02 -0.00 0.10 -0.05 -0.07 6 8 -0.01 0.28 0.01 -0.07 0.22 0.06 -0.02 -0.15 -0.12 7 8 0.07 -0.10 0.06 -0.08 -0.12 0.04 -0.06 -0.05 -0.02 8 6 -0.02 -0.10 0.04 0.05 -0.19 -0.11 0.00 0.00 0.16 9 6 -0.01 0.08 -0.06 0.04 -0.20 -0.16 -0.02 0.19 0.10 10 1 -0.08 0.30 -0.04 0.08 -0.30 -0.15 -0.03 0.33 0.17 11 1 -0.06 0.09 0.02 0.06 -0.17 -0.18 -0.02 0.39 0.16 12 1 0.14 0.06 -0.26 -0.05 -0.20 -0.11 -0.05 0.15 -0.17 13 1 -0.06 -0.09 -0.02 0.11 -0.30 -0.08 0.04 -0.01 0.20 14 1 -0.04 -0.19 0.06 0.11 -0.15 -0.19 0.04 0.10 0.14 15 1 -0.07 -0.02 -0.23 0.32 0.16 0.01 0.33 -0.03 -0.08 16 1 0.05 -0.20 -0.20 0.04 0.02 0.03 -0.03 -0.11 -0.10 17 6 -0.00 -0.03 0.05 -0.02 -0.02 0.02 -0.01 -0.05 -0.05 18 6 0.06 0.02 0.11 -0.02 -0.00 0.03 -0.00 0.05 0.06 19 6 0.07 -0.01 0.02 -0.01 0.01 0.00 -0.01 0.03 0.03 20 6 0.04 -0.07 -0.08 -0.03 0.02 -0.02 -0.04 -0.05 -0.08 21 6 0.01 0.01 0.02 -0.04 0.03 -0.00 -0.01 0.04 0.03 22 6 0.01 0.03 0.11 -0.04 0.01 0.01 0.00 0.06 0.05 23 1 -0.01 0.06 0.14 -0.07 0.03 0.04 0.00 0.11 0.11 24 1 -0.01 0.03 -0.00 -0.04 0.04 -0.00 0.01 0.08 0.08 25 1 0.03 -0.14 -0.20 -0.03 0.02 -0.04 -0.06 -0.13 -0.17 26 1 0.09 -0.02 0.01 0.01 0.01 0.00 0.01 0.07 0.07 27 1 0.09 0.01 0.17 -0.02 0.01 0.05 0.01 0.12 0.13 28 6 0.02 0.01 0.02 -0.00 -0.01 -0.03 0.00 0.00 0.00 29 6 0.05 0.01 0.02 -0.03 -0.01 -0.03 -0.02 0.00 -0.00 30 6 0.03 -0.02 0.01 -0.03 0.01 -0.01 -0.02 0.00 -0.00 31 6 -0.01 -0.05 0.01 0.01 0.03 -0.00 0.00 0.03 -0.01 32 6 0.02 -0.01 0.01 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 33 6 0.04 0.02 0.02 -0.03 -0.03 -0.02 -0.03 -0.01 -0.01 34 1 0.05 0.03 0.02 -0.03 -0.05 -0.02 -0.04 -0.01 -0.01 35 1 0.02 -0.00 0.00 0.01 -0.00 0.01 -0.01 0.01 -0.01 36 1 -0.05 -0.08 0.00 0.04 0.07 0.01 0.02 0.05 -0.01 37 1 0.02 -0.03 0.01 -0.05 0.01 -0.01 -0.02 -0.01 -0.00 38 1 0.07 0.01 0.03 -0.04 -0.00 -0.04 -0.03 0.00 -0.01 39 6 -0.04 0.05 0.03 0.02 -0.03 -0.01 0.01 -0.02 -0.00 40 6 0.01 0.07 0.04 0.02 -0.03 -0.02 0.02 -0.00 -0.02 41 6 0.05 0.05 0.01 -0.01 -0.01 -0.00 0.01 0.01 -0.01 42 6 0.04 0.02 -0.02 0.00 0.02 0.02 0.02 0.02 0.02 43 6 -0.00 -0.01 0.01 0.02 0.03 0.00 0.02 0.03 0.00 44 6 -0.04 0.02 0.04 0.04 0.01 -0.01 0.02 0.02 -0.01 45 1 -0.07 0.00 0.05 0.07 0.02 -0.02 0.04 0.03 -0.02 46 1 -0.01 -0.06 -0.00 0.02 0.06 0.00 0.02 0.03 0.00 47 1 0.07 0.00 -0.05 -0.01 0.03 0.03 0.02 0.02 0.04 48 1 0.09 0.07 0.00 -0.04 -0.02 -0.00 -0.01 0.01 -0.01 49 1 0.02 0.11 0.06 0.02 -0.03 -0.03 0.02 0.01 -0.02 50 6 -0.05 -0.04 0.01 -0.01 -0.00 0.01 -0.01 0.02 0.01 51 6 -0.07 -0.03 0.05 -0.00 -0.01 0.01 -0.01 0.02 0.00 52 6 0.00 -0.01 0.06 0.00 -0.01 0.01 0.01 -0.01 -0.00 53 6 0.05 -0.01 0.04 -0.01 -0.00 0.00 -0.00 -0.01 0.01 54 6 -0.04 -0.01 0.01 -0.00 -0.00 -0.00 -0.02 -0.00 0.01 55 6 -0.09 -0.03 0.00 -0.00 0.00 -0.00 0.01 0.02 0.01 56 1 -0.11 -0.03 -0.01 0.01 -0.01 -0.02 0.04 0.01 0.01 57 1 -0.05 0.01 -0.02 0.00 -0.01 -0.00 -0.03 -0.01 0.03 58 1 0.14 0.01 0.04 -0.01 0.00 0.00 -0.00 -0.02 0.01 59 1 0.03 -0.01 0.08 0.00 -0.01 0.01 0.04 -0.02 -0.02 60 1 -0.10 -0.05 0.08 -0.00 -0.01 0.01 -0.03 0.02 -0.00 31 32 33 A A A Frequencies -- 391.7525 405.7011 409.1336 Red. masses -- 6.8600 2.8502 2.8292 Frc consts -- 0.6203 0.2764 0.2790 IR Inten -- 71.1269 1.3601 0.1802 Atom AN X Y Z X Y Z X Y Z 1 15 0.27 0.12 0.04 -0.02 -0.00 -0.00 -0.01 -0.00 0.00 2 8 0.15 -0.01 0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 3 6 0.11 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 4 6 0.12 -0.00 -0.01 0.00 0.00 0.00 -0.01 -0.00 0.00 5 6 0.02 0.01 -0.02 0.00 -0.00 0.00 -0.00 0.00 0.01 6 8 -0.02 0.01 -0.02 -0.00 0.00 0.00 0.00 0.00 0.01 7 8 -0.02 -0.03 -0.01 -0.00 0.00 0.00 0.00 0.01 0.00 8 6 0.01 -0.02 0.03 -0.00 0.00 -0.00 -0.00 0.01 -0.01 9 6 -0.00 0.03 0.01 0.00 -0.01 -0.00 0.00 -0.01 -0.00 10 1 -0.00 0.07 0.03 0.00 -0.01 -0.00 0.00 -0.02 -0.01 11 1 -0.00 0.09 0.02 0.00 -0.01 -0.00 0.00 -0.02 -0.01 12 1 -0.01 0.02 -0.07 -0.00 -0.00 0.01 0.00 -0.00 0.01 13 1 0.02 -0.03 0.04 0.00 -0.00 -0.00 -0.00 0.00 -0.01 14 1 0.02 0.00 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.01 15 1 0.20 0.05 -0.04 0.01 -0.00 -0.00 -0.01 -0.01 0.00 16 1 0.15 -0.03 -0.02 -0.01 0.00 -0.00 -0.01 0.00 0.00 17 6 -0.01 -0.05 0.06 -0.00 0.00 -0.01 0.00 0.00 -0.00 18 6 -0.07 -0.05 0.06 0.01 0.00 -0.00 0.00 0.01 0.01 19 6 -0.05 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 20 6 -0.09 0.07 -0.03 0.01 -0.01 -0.00 0.00 -0.00 0.00 21 6 -0.10 0.06 -0.03 0.01 -0.00 0.00 0.00 0.00 0.01 22 6 -0.10 0.01 -0.00 0.01 -0.00 0.00 0.00 -0.01 -0.01 23 1 -0.21 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.02 -0.02 24 1 -0.11 0.07 -0.04 0.01 0.00 0.01 0.01 0.01 0.02 25 1 -0.08 0.10 -0.05 0.00 -0.01 -0.00 0.00 -0.00 0.00 26 1 0.03 -0.03 -0.03 0.00 0.00 0.00 -0.01 -0.01 -0.02 27 1 -0.07 -0.05 0.04 0.01 0.01 0.01 0.01 0.02 0.02 28 6 0.08 0.06 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 29 6 -0.09 -0.03 0.00 -0.15 -0.12 -0.00 0.03 0.02 0.00 30 6 -0.04 0.01 -0.00 0.16 0.13 0.00 -0.03 -0.02 -0.00 31 6 0.06 0.10 -0.02 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 32 6 -0.07 -0.03 -0.02 -0.14 -0.12 0.00 0.03 0.03 -0.00 33 6 -0.04 -0.01 -0.02 0.16 0.13 0.01 -0.03 -0.02 -0.00 34 1 -0.10 -0.03 -0.02 0.36 0.29 0.01 -0.06 -0.05 -0.00 35 1 -0.14 -0.10 -0.01 -0.32 -0.27 -0.00 0.06 0.06 -0.00 36 1 0.16 0.19 -0.01 -0.02 -0.03 0.00 -0.00 -0.00 -0.00 37 1 -0.07 -0.03 -0.01 0.35 0.29 0.01 -0.06 -0.05 -0.00 38 1 -0.18 -0.10 -0.02 -0.33 -0.28 -0.00 0.07 0.06 0.00 39 6 -0.02 0.05 0.02 0.00 -0.00 -0.01 0.00 -0.00 -0.01 40 6 -0.09 0.00 0.05 0.01 -0.02 0.02 0.04 -0.08 0.17 41 6 -0.07 -0.03 0.00 -0.00 0.01 -0.02 -0.04 0.07 -0.17 42 6 -0.08 -0.10 -0.04 0.00 0.01 -0.01 -0.00 0.01 -0.00 43 6 -0.06 -0.11 -0.02 0.01 -0.01 0.03 0.04 -0.07 0.17 44 6 -0.07 -0.06 -0.00 0.00 0.01 -0.02 -0.04 0.08 -0.17 45 1 -0.15 -0.10 0.01 0.01 0.03 -0.04 -0.09 0.18 -0.40 46 1 -0.05 -0.10 0.00 0.02 -0.02 0.06 0.09 -0.16 0.38 47 1 -0.07 -0.11 -0.07 -0.00 0.02 -0.01 -0.01 0.01 -0.02 48 1 0.00 -0.00 -0.00 -0.01 0.01 -0.04 -0.09 0.16 -0.37 49 1 -0.09 -0.04 0.05 0.02 -0.03 0.06 0.10 -0.18 0.39 50 6 0.08 -0.07 -0.00 -0.01 0.01 -0.00 0.01 0.00 0.00 51 6 -0.12 -0.04 0.01 -0.04 0.01 -0.00 -0.05 0.01 0.00 52 6 -0.02 -0.01 0.02 0.05 -0.00 -0.00 0.05 -0.01 -0.00 53 6 0.12 -0.00 -0.02 -0.01 0.00 0.00 0.00 -0.00 -0.00 54 6 -0.10 0.02 -0.04 -0.04 0.01 0.00 -0.05 0.01 0.00 55 6 -0.05 -0.04 -0.04 0.05 -0.01 0.00 0.06 -0.01 0.00 56 1 -0.09 -0.05 -0.07 0.11 -0.02 0.01 0.11 -0.02 0.01 57 1 -0.22 0.05 -0.06 -0.08 0.01 0.00 -0.12 0.02 0.00 58 1 0.28 0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 59 1 -0.03 0.01 0.06 0.10 -0.01 -0.01 0.10 -0.02 -0.01 60 1 -0.25 -0.03 0.03 -0.09 0.02 0.00 -0.13 0.03 0.00 34 35 36 A A A Frequencies -- 413.6067 417.6532 436.4616 Red. masses -- 2.8659 2.9608 4.2283 Frc consts -- 0.2889 0.3043 0.4746 IR Inten -- 0.3120 0.1051 1.9997 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.01 -0.01 -0.01 0.02 0.04 -0.08 0.00 2 8 -0.00 0.00 -0.00 -0.02 -0.00 0.00 -0.01 -0.11 -0.06 3 6 -0.01 -0.00 -0.00 -0.02 -0.01 -0.01 -0.02 -0.09 -0.12 4 6 0.00 -0.00 0.00 -0.02 -0.01 0.00 0.10 -0.07 -0.01 5 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.02 0.14 6 8 -0.00 0.00 0.00 0.00 0.00 0.02 -0.03 0.02 0.14 7 8 -0.00 0.00 -0.00 0.00 0.02 0.00 -0.04 0.16 0.02 8 6 -0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.01 0.18 -0.14 9 6 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.08 -0.01 10 1 0.00 -0.01 -0.00 0.00 -0.04 -0.01 0.05 -0.30 -0.09 11 1 0.00 -0.01 -0.00 0.00 -0.04 -0.01 0.03 -0.30 -0.10 12 1 -0.00 -0.00 0.01 0.00 -0.01 0.04 -0.02 -0.02 0.36 13 1 0.00 0.00 -0.00 -0.00 0.01 -0.02 0.01 0.16 -0.12 14 1 -0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.01 0.18 -0.14 15 1 0.01 -0.01 -0.00 0.01 -0.01 -0.01 0.17 -0.21 -0.06 16 1 -0.01 -0.00 -0.00 -0.02 -0.01 -0.01 -0.06 -0.11 -0.12 17 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.03 -0.10 -0.09 18 6 -0.03 -0.13 -0.15 0.01 0.02 0.01 0.01 0.02 0.05 19 6 0.04 0.13 0.16 0.01 -0.01 -0.01 0.01 0.03 0.05 20 6 0.00 -0.01 -0.00 0.01 -0.01 -0.00 -0.02 -0.07 -0.08 21 6 -0.04 -0.13 -0.15 0.01 0.00 0.02 -0.00 0.05 0.05 22 6 0.03 0.13 0.16 0.01 -0.01 -0.01 -0.01 0.02 0.04 23 1 0.08 0.29 0.34 0.02 -0.02 -0.02 -0.00 0.09 0.12 24 1 -0.08 -0.29 -0.34 0.02 0.02 0.04 0.01 0.13 0.13 25 1 0.00 -0.01 -0.02 0.01 -0.02 -0.00 -0.03 -0.13 -0.18 26 1 0.08 0.29 0.34 -0.01 -0.02 -0.02 0.04 0.09 0.12 27 1 -0.07 -0.29 -0.34 0.02 0.03 0.03 0.03 0.09 0.15 28 6 0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.02 -0.00 0.02 29 6 0.00 0.00 -0.00 0.03 0.03 -0.00 -0.03 0.01 0.02 30 6 -0.00 -0.00 -0.00 -0.03 -0.02 -0.00 -0.02 0.02 0.01 31 6 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.02 0.04 -0.02 32 6 0.00 0.00 -0.00 0.03 0.03 -0.00 -0.03 0.01 -0.03 33 6 -0.00 -0.00 -0.00 -0.03 -0.02 -0.00 -0.02 0.02 -0.01 34 1 -0.01 -0.01 -0.00 -0.05 -0.04 -0.00 -0.05 0.04 -0.01 35 1 0.00 0.00 0.00 0.07 0.06 -0.00 -0.04 -0.00 -0.02 36 1 0.00 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.05 -0.03 37 1 -0.01 -0.00 -0.00 -0.05 -0.04 -0.00 -0.01 -0.01 0.00 38 1 0.00 0.01 -0.00 0.07 0.07 -0.00 -0.05 0.01 0.00 39 6 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.01 -0.01 0.04 40 6 0.00 -0.00 0.00 -0.01 0.02 -0.07 -0.00 0.02 -0.01 41 6 -0.00 0.00 -0.01 0.01 -0.02 0.05 0.01 0.02 -0.02 42 6 -0.00 -0.00 0.00 0.01 0.00 0.01 0.03 -0.00 0.03 43 6 0.00 -0.00 0.00 -0.01 0.03 -0.06 -0.00 0.01 -0.01 44 6 -0.00 0.00 -0.01 0.02 -0.02 0.05 -0.02 0.02 -0.00 45 1 -0.00 0.01 -0.02 0.04 -0.05 0.12 -0.03 0.03 -0.03 46 1 0.00 -0.00 0.01 -0.02 0.07 -0.13 -0.01 0.00 -0.05 47 1 -0.00 -0.00 0.00 0.01 -0.00 0.03 0.04 -0.02 0.05 48 1 -0.00 0.01 -0.01 0.02 -0.05 0.10 0.02 0.03 -0.04 49 1 0.00 -0.01 0.01 -0.03 0.05 -0.14 -0.01 0.04 -0.02 50 6 0.00 -0.00 0.00 0.02 0.01 0.00 0.03 0.02 0.01 51 6 -0.02 0.00 -0.00 -0.19 0.04 -0.00 0.01 0.02 -0.01 52 6 0.01 -0.00 -0.00 0.18 -0.03 -0.02 -0.04 0.00 -0.01 53 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.03 -0.02 -0.00 54 6 -0.02 0.00 -0.00 -0.18 0.03 -0.00 0.00 -0.00 0.01 55 6 0.02 -0.00 -0.00 0.21 -0.03 -0.00 -0.04 0.03 0.01 56 1 0.03 -0.01 -0.00 0.42 -0.07 0.00 -0.08 0.05 0.02 57 1 -0.04 0.01 -0.00 -0.40 0.06 0.01 0.00 -0.01 0.03 58 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.07 -0.03 -0.01 59 1 0.03 -0.01 -0.00 0.39 -0.06 -0.02 -0.09 0.00 -0.03 60 1 -0.04 0.01 -0.00 -0.44 0.09 -0.00 0.03 0.03 -0.02 37 38 39 A A A Frequencies -- 448.0145 461.2220 500.1120 Red. masses -- 7.7283 4.7706 3.9417 Frc consts -- 0.9139 0.5979 0.5809 IR Inten -- 67.3452 11.2726 16.3726 Atom AN X Y Z X Y Z X Y Z 1 15 0.02 0.20 0.24 -0.04 0.15 -0.10 -0.06 0.05 -0.03 2 8 -0.22 0.11 0.09 -0.01 -0.03 0.06 -0.07 0.02 0.06 3 6 -0.13 -0.06 -0.08 -0.01 -0.05 -0.04 -0.05 0.00 0.01 4 6 -0.07 -0.03 -0.01 0.04 -0.02 -0.02 -0.02 0.03 0.00 5 6 -0.03 0.00 -0.00 0.03 0.00 0.04 0.01 -0.01 0.01 6 8 0.01 -0.00 0.01 -0.02 -0.02 0.03 -0.00 -0.03 0.00 7 8 0.01 0.00 -0.00 -0.02 0.03 0.01 -0.01 -0.00 0.01 8 6 -0.00 0.01 -0.00 -0.00 0.04 -0.03 0.00 -0.01 0.00 9 6 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 10 1 -0.00 -0.00 -0.00 0.01 -0.06 -0.02 0.00 -0.01 -0.00 11 1 -0.00 -0.01 -0.00 0.01 -0.06 -0.02 0.00 -0.01 -0.00 12 1 0.00 0.00 0.01 -0.01 -0.00 0.08 -0.00 -0.01 -0.00 13 1 -0.01 0.01 -0.01 0.01 0.03 -0.02 0.00 -0.02 0.00 14 1 -0.01 -0.01 0.00 0.00 0.05 -0.04 0.00 -0.01 -0.00 15 1 0.12 -0.01 -0.09 0.01 -0.10 -0.02 -0.10 -0.01 0.03 16 1 -0.17 -0.07 -0.09 -0.04 -0.08 -0.06 -0.09 -0.01 0.01 17 6 -0.04 -0.05 -0.12 -0.01 -0.05 -0.06 -0.02 -0.01 -0.05 18 6 0.06 0.05 0.00 0.00 0.01 0.01 0.02 0.01 -0.02 19 6 0.06 0.03 0.03 0.00 0.02 0.03 0.02 0.01 0.01 20 6 0.07 -0.11 -0.05 -0.01 -0.03 -0.04 0.03 -0.04 -0.01 21 6 0.06 -0.00 0.08 0.00 0.02 0.02 0.02 -0.01 0.03 22 6 0.05 -0.01 0.03 0.00 0.01 0.01 0.01 -0.01 0.00 23 1 0.14 0.05 0.09 0.01 0.05 0.06 0.05 0.02 0.04 24 1 0.07 0.08 0.15 0.01 0.06 0.07 0.02 0.03 0.06 25 1 0.05 -0.18 -0.11 -0.02 -0.06 -0.08 0.02 -0.05 -0.02 26 1 0.02 0.10 0.11 0.02 0.06 0.08 0.00 0.05 0.05 27 1 0.10 0.10 0.11 0.01 0.05 0.06 0.03 0.04 0.03 28 6 0.05 0.02 -0.08 0.05 0.11 -0.01 -0.05 -0.01 -0.02 29 6 0.01 -0.02 -0.09 0.02 -0.03 -0.01 0.01 -0.01 -0.03 30 6 -0.02 0.01 -0.02 -0.00 -0.08 -0.01 0.02 -0.00 -0.01 31 6 0.03 0.01 0.04 0.11 -0.02 0.03 0.00 -0.05 0.02 32 6 0.01 -0.05 0.03 -0.01 -0.05 0.04 0.03 -0.00 0.02 33 6 0.04 -0.05 -0.05 -0.02 -0.03 0.06 0.01 -0.01 0.01 34 1 0.06 -0.11 -0.06 -0.06 -0.12 0.05 0.05 -0.02 0.01 35 1 0.00 -0.10 0.07 -0.09 -0.07 -0.01 0.06 0.03 0.01 36 1 0.04 0.04 0.07 0.17 0.02 0.03 -0.02 -0.06 0.03 37 1 -0.09 0.05 -0.01 -0.11 -0.12 -0.01 0.04 0.05 -0.01 38 1 -0.03 -0.03 -0.11 -0.02 -0.11 0.05 0.05 0.00 -0.01 39 6 0.11 -0.05 0.09 -0.02 0.09 -0.22 -0.01 0.02 -0.09 40 6 -0.00 -0.06 -0.05 0.01 -0.04 0.02 0.01 -0.02 -0.02 41 6 -0.07 -0.02 -0.07 0.00 -0.07 0.10 0.01 -0.03 0.04 42 6 -0.03 -0.07 0.08 -0.06 0.05 -0.15 -0.01 0.03 -0.05 43 6 0.02 0.01 -0.05 0.03 -0.05 0.09 0.02 -0.00 0.03 44 6 0.08 -0.03 -0.08 0.04 -0.04 0.03 0.03 -0.01 -0.00 45 1 0.06 0.01 -0.17 0.08 -0.11 0.20 0.06 -0.03 0.06 46 1 0.02 0.12 -0.09 0.08 -0.09 0.26 0.04 -0.02 0.10 47 1 -0.05 -0.08 0.19 -0.11 0.13 -0.30 -0.03 0.06 -0.08 48 1 -0.11 0.01 -0.16 0.04 -0.14 0.26 0.01 -0.07 0.11 49 1 -0.03 -0.11 -0.13 0.03 -0.13 0.14 0.02 -0.05 0.02 50 6 -0.06 -0.07 0.05 -0.13 -0.01 -0.03 0.33 -0.04 -0.02 51 6 0.02 -0.12 -0.03 0.01 -0.02 0.03 0.00 0.02 0.00 52 6 -0.01 -0.04 -0.03 0.08 0.01 0.05 -0.15 0.03 0.01 53 6 -0.02 0.04 -0.12 -0.09 0.03 0.07 0.20 -0.03 0.02 54 6 0.05 0.03 -0.10 0.04 -0.02 0.02 -0.13 0.02 0.02 55 6 -0.03 -0.03 -0.08 0.03 -0.07 0.01 -0.03 0.01 0.02 56 1 -0.03 -0.07 -0.18 0.12 -0.08 0.02 -0.25 0.07 0.04 57 1 0.12 0.02 -0.10 0.13 -0.00 -0.03 -0.41 0.06 0.02 58 1 -0.05 0.08 -0.11 -0.20 0.05 0.07 0.37 -0.07 0.02 59 1 -0.01 0.01 0.07 0.19 -0.01 0.05 -0.45 0.07 -0.01 60 1 0.09 -0.11 -0.05 0.07 -0.06 0.07 -0.21 0.06 0.01 40 41 42 A A A Frequencies -- 518.4772 546.5707 559.4326 Red. masses -- 3.9582 4.8974 3.2349 Frc consts -- 0.6269 0.8620 0.5965 IR Inten -- 63.9367 58.3524 1.9740 Atom AN X Y Z X Y Z X Y Z 1 15 -0.03 -0.09 0.03 -0.07 0.11 -0.16 -0.02 0.03 0.04 2 8 -0.07 -0.02 -0.03 0.01 -0.04 0.03 -0.07 -0.03 -0.02 3 6 -0.06 0.01 0.03 0.02 -0.02 -0.01 -0.03 -0.06 -0.12 4 6 -0.05 0.00 0.02 0.03 0.01 -0.04 0.10 -0.03 -0.10 5 6 -0.03 -0.00 -0.02 0.05 -0.00 0.03 0.06 -0.01 0.05 6 8 0.01 0.02 -0.01 -0.02 -0.04 0.01 -0.02 -0.04 0.04 7 8 0.01 -0.01 -0.01 -0.02 0.01 0.02 -0.02 0.03 0.02 8 6 0.00 -0.01 0.01 -0.00 0.01 -0.01 -0.01 0.05 -0.03 9 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 10 1 -0.01 0.02 0.00 0.01 -0.03 -0.01 0.01 -0.06 -0.01 11 1 -0.00 0.02 0.01 0.00 -0.03 -0.01 0.01 -0.05 -0.02 12 1 0.00 0.00 -0.02 -0.00 0.00 0.04 -0.01 0.02 0.10 13 1 -0.01 0.00 0.00 0.01 -0.00 -0.00 0.01 0.03 -0.02 14 1 -0.01 -0.01 0.02 0.01 0.02 -0.02 0.00 0.06 -0.04 15 1 -0.01 0.06 0.01 -0.12 -0.11 0.01 0.20 -0.17 -0.17 16 1 -0.07 0.01 0.03 0.02 -0.06 -0.03 0.00 -0.20 -0.19 17 6 -0.01 0.06 0.04 0.02 0.02 0.03 0.03 0.15 0.18 18 6 0.02 0.02 -0.02 -0.01 -0.00 0.01 0.00 0.04 0.04 19 6 0.01 -0.01 -0.03 -0.01 -0.01 -0.01 -0.01 -0.06 -0.09 20 6 0.04 0.01 0.04 -0.01 0.02 0.01 0.04 0.10 0.12 21 6 0.01 -0.04 -0.01 -0.00 -0.00 -0.02 -0.01 -0.07 -0.08 22 6 0.01 -0.00 0.00 0.01 0.01 -0.00 0.01 0.02 0.05 23 1 0.04 -0.04 -0.05 -0.01 -0.01 -0.03 -0.04 -0.16 -0.17 24 1 -0.01 -0.07 -0.06 -0.00 -0.04 -0.05 -0.08 -0.29 -0.35 25 1 0.04 0.02 0.07 -0.01 0.03 0.02 0.03 0.10 0.13 26 1 -0.04 -0.06 -0.08 -0.01 -0.04 -0.05 -0.08 -0.29 -0.36 27 1 0.02 -0.03 -0.05 -0.02 -0.02 -0.03 -0.04 -0.16 -0.18 28 6 0.28 0.19 0.02 0.01 0.12 -0.01 -0.03 -0.02 -0.01 29 6 -0.00 0.02 0.01 0.02 -0.01 -0.01 -0.00 -0.01 -0.02 30 6 -0.12 -0.07 0.01 0.00 -0.06 -0.03 0.01 0.01 -0.00 31 6 0.13 0.16 -0.01 0.10 -0.04 0.03 -0.01 -0.02 0.01 32 6 -0.12 -0.09 -0.02 -0.03 -0.03 0.05 0.01 0.01 0.01 33 6 0.02 0.01 -0.02 -0.01 0.03 0.08 -0.00 -0.01 -0.01 34 1 -0.20 -0.12 -0.02 -0.02 -0.06 0.07 0.03 0.00 -0.01 35 1 -0.37 -0.31 -0.01 -0.15 -0.05 -0.03 0.05 0.04 0.01 36 1 0.22 0.23 -0.01 0.12 -0.02 0.02 -0.02 -0.02 0.01 37 1 -0.36 -0.29 -0.00 -0.10 -0.10 -0.03 0.04 0.05 -0.00 38 1 -0.23 -0.15 -0.01 -0.01 -0.10 0.06 0.03 0.01 -0.02 39 6 -0.02 -0.02 -0.03 0.07 -0.12 0.25 0.00 0.02 -0.04 40 6 0.02 -0.02 -0.01 0.01 -0.02 0.04 0.00 -0.00 -0.01 41 6 0.02 -0.02 -0.00 -0.03 0.05 -0.12 0.00 -0.01 0.02 42 6 0.02 0.03 -0.01 0.03 -0.07 0.16 -0.01 0.01 -0.02 43 6 0.01 0.01 0.01 -0.02 0.05 -0.11 0.01 -0.01 0.01 44 6 0.01 0.01 0.01 0.02 -0.02 0.03 0.01 -0.00 -0.01 45 1 0.04 0.02 0.02 -0.03 0.08 -0.19 0.02 -0.02 0.02 46 1 0.02 -0.01 0.03 -0.09 0.19 -0.40 0.03 -0.01 0.06 47 1 0.01 0.04 -0.01 0.05 -0.10 0.23 -0.02 0.02 -0.02 48 1 -0.00 -0.04 0.02 -0.11 0.18 -0.41 0.01 -0.03 0.06 49 1 0.02 -0.01 0.01 -0.04 0.06 -0.17 0.00 -0.03 0.01 50 6 0.05 0.01 0.02 0.02 -0.02 -0.08 0.01 -0.01 0.02 51 6 0.01 0.02 -0.01 -0.01 0.02 0.02 0.00 -0.02 0.00 52 6 -0.02 -0.00 -0.01 -0.00 0.03 0.04 -0.01 -0.01 -0.00 53 6 0.03 -0.01 -0.02 0.02 -0.01 0.08 0.01 0.00 -0.02 54 6 -0.02 0.01 0.00 -0.03 -0.05 0.00 -0.00 0.01 -0.01 55 6 0.01 0.03 0.01 -0.01 -0.08 -0.01 -0.01 0.01 -0.00 56 1 -0.03 0.04 0.01 -0.02 -0.05 0.03 -0.01 0.00 -0.02 57 1 -0.06 -0.00 0.03 -0.05 0.00 -0.06 -0.01 0.00 0.01 58 1 0.04 -0.02 -0.02 0.03 0.01 0.08 0.02 0.00 -0.02 59 1 -0.07 -0.00 -0.02 -0.03 0.01 0.00 -0.03 -0.00 0.02 60 1 -0.03 0.04 -0.02 -0.04 -0.03 0.10 0.00 -0.01 -0.01 43 44 45 A A A Frequencies -- 620.0194 632.8564 634.3819 Red. masses -- 6.9780 6.3638 6.4021 Frc consts -- 1.5805 1.5017 1.5180 IR Inten -- 5.6782 1.3604 2.2072 Atom AN X Y Z X Y Z X Y Z 1 15 0.05 -0.03 -0.04 0.03 -0.00 -0.02 -0.03 -0.01 0.02 2 8 0.12 0.07 0.12 -0.04 -0.02 -0.01 0.02 0.01 0.00 3 6 -0.12 0.26 -0.21 -0.05 -0.00 0.02 0.04 0.00 -0.02 4 6 -0.02 0.15 -0.13 0.03 0.01 0.04 -0.02 -0.01 -0.03 5 6 -0.03 0.05 0.06 0.02 0.01 -0.01 -0.02 -0.00 0.01 6 8 0.03 -0.16 -0.02 -0.01 0.02 -0.01 0.00 -0.01 0.00 7 8 -0.00 0.01 0.09 -0.01 -0.01 -0.01 0.00 0.01 0.01 8 6 0.00 -0.05 0.01 0.00 -0.01 0.00 0.00 0.01 -0.00 9 6 0.00 -0.03 -0.03 0.00 0.00 0.00 -0.00 0.00 0.00 10 1 0.01 -0.04 -0.03 -0.00 0.01 0.00 0.00 -0.01 -0.01 11 1 0.00 -0.04 -0.03 -0.00 0.01 0.00 -0.00 -0.01 -0.00 12 1 0.00 -0.03 -0.02 0.00 -0.00 -0.02 -0.00 0.00 0.02 13 1 0.01 -0.08 -0.01 0.00 -0.01 0.01 -0.00 0.01 -0.01 14 1 0.01 -0.08 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 15 1 0.06 -0.05 -0.20 0.06 0.02 0.03 -0.04 -0.01 -0.02 16 1 -0.18 0.13 -0.28 -0.10 0.03 0.03 0.09 -0.03 -0.03 17 6 -0.24 0.05 -0.01 -0.01 0.07 -0.05 -0.01 -0.08 0.06 18 6 -0.01 0.03 -0.03 0.15 0.04 -0.06 -0.20 -0.04 0.07 19 6 0.10 0.10 -0.10 0.07 -0.11 0.07 -0.08 0.16 -0.11 20 6 0.23 -0.08 0.00 0.01 -0.05 0.07 0.01 0.07 -0.07 21 6 -0.04 -0.08 0.09 -0.16 -0.05 0.06 0.22 0.05 -0.08 22 6 -0.12 -0.17 0.16 -0.07 0.10 -0.06 0.08 -0.14 0.10 23 1 0.01 -0.17 0.15 0.05 0.09 -0.09 -0.05 -0.13 0.12 24 1 -0.20 0.15 -0.03 -0.15 -0.10 0.06 0.18 0.11 -0.10 25 1 0.23 -0.09 0.01 0.10 0.07 -0.06 -0.11 -0.10 0.10 26 1 -0.02 0.11 -0.06 -0.06 -0.13 0.06 0.06 0.16 -0.11 27 1 0.15 -0.17 0.12 0.13 0.06 -0.09 -0.15 -0.09 0.11 28 6 0.02 -0.02 0.04 -0.02 -0.00 0.08 0.01 0.01 -0.01 29 6 -0.02 0.03 0.05 -0.11 0.13 0.07 0.02 -0.01 -0.01 30 6 -0.01 0.02 -0.01 -0.04 0.06 -0.16 -0.01 -0.01 0.02 31 6 -0.02 0.02 -0.03 -0.00 -0.02 -0.08 0.01 0.01 0.01 32 6 0.02 -0.03 -0.04 0.12 -0.13 -0.08 -0.02 0.00 0.01 33 6 0.01 -0.02 0.02 0.04 -0.06 0.15 0.00 0.01 -0.02 34 1 -0.03 0.02 0.02 -0.01 0.03 0.16 0.01 -0.00 -0.02 35 1 0.02 -0.04 -0.03 0.12 -0.08 -0.14 -0.04 -0.02 0.01 36 1 -0.03 0.03 -0.00 -0.06 0.06 0.12 0.02 0.01 -0.01 37 1 0.02 -0.04 -0.02 0.06 -0.01 -0.17 -0.04 -0.02 0.02 38 1 -0.04 0.03 0.03 -0.07 0.11 0.13 0.01 -0.01 -0.02 39 6 0.00 0.01 0.01 -0.01 0.02 0.02 0.02 -0.05 -0.02 40 6 -0.00 0.02 0.01 -0.06 -0.01 0.02 0.11 0.00 -0.02 41 6 -0.01 0.02 0.01 -0.00 -0.05 -0.03 0.01 0.10 0.04 42 6 -0.01 -0.01 -0.00 0.02 -0.02 -0.01 -0.02 0.04 0.03 43 6 -0.02 -0.01 -0.00 0.06 0.01 -0.02 -0.12 -0.01 0.03 44 6 -0.01 -0.01 0.00 0.00 0.05 0.03 -0.01 -0.09 -0.03 45 1 -0.03 -0.01 -0.01 -0.03 0.04 0.03 0.06 -0.06 -0.04 46 1 -0.02 -0.00 -0.01 0.06 -0.01 -0.04 -0.12 0.02 0.03 47 1 0.00 -0.02 -0.01 -0.04 0.02 0.03 0.08 -0.03 -0.03 48 1 0.01 0.03 -0.00 0.03 -0.03 -0.04 -0.07 0.07 0.04 49 1 -0.00 0.01 0.01 -0.05 0.01 0.02 0.11 -0.02 -0.04 50 6 -0.03 0.02 -0.04 -0.02 -0.09 -0.03 -0.01 -0.10 0.01 51 6 -0.01 0.04 0.02 -0.02 -0.11 -0.16 -0.02 -0.14 -0.17 52 6 0.02 0.00 0.02 0.02 0.18 -0.14 0.01 0.16 -0.16 53 6 -0.02 -0.01 0.04 0.01 0.09 0.02 0.03 0.10 -0.01 54 6 0.01 -0.04 -0.02 0.02 0.12 0.17 0.01 0.16 0.19 55 6 -0.02 -0.01 -0.02 -0.03 -0.16 0.13 -0.02 -0.14 0.15 56 1 0.02 0.00 0.02 -0.00 -0.20 0.04 -0.03 -0.19 0.03 57 1 0.07 -0.04 -0.04 0.07 0.19 0.07 0.02 0.21 0.11 58 1 -0.01 0.02 0.05 0.01 -0.18 -0.00 0.00 -0.19 -0.04 59 1 0.07 -0.03 -0.02 0.06 0.21 -0.06 0.01 0.22 -0.04 60 1 0.03 0.02 0.04 -0.00 -0.18 -0.06 -0.03 -0.19 -0.09 46 47 48 A A A Frequencies -- 635.4000 636.0272 663.5573 Red. masses -- 6.4252 6.4431 6.5858 Frc consts -- 1.5284 1.5357 1.7085 IR Inten -- 0.0573 0.7555 30.0133 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.09 0.01 -0.06 2 8 0.00 -0.01 0.01 -0.04 -0.00 0.01 -0.18 -0.12 -0.03 3 6 -0.02 0.03 -0.01 0.02 -0.02 0.03 -0.15 -0.08 0.17 4 6 0.01 0.02 0.00 -0.01 -0.01 0.02 0.09 -0.06 0.21 5 6 0.01 0.01 0.00 -0.00 -0.01 -0.01 0.09 -0.01 -0.05 6 8 -0.00 -0.01 -0.01 -0.00 0.01 0.00 -0.03 0.12 -0.01 7 8 -0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.02 -0.03 -0.10 8 6 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 9 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.02 10 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.07 0.04 11 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.07 0.03 12 1 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.07 13 1 0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 0.02 0.04 14 1 0.00 -0.01 0.00 -0.00 0.00 0.00 0.01 0.04 0.01 15 1 0.01 0.00 -0.00 -0.02 0.02 0.02 0.16 0.08 0.19 16 1 -0.04 0.03 -0.01 0.04 -0.03 0.03 -0.27 0.06 0.24 17 6 -0.03 0.02 -0.01 -0.00 -0.06 0.05 -0.10 0.04 -0.01 18 6 0.03 0.01 -0.02 -0.17 -0.03 0.05 -0.04 0.10 -0.03 19 6 0.02 -0.01 -0.00 -0.08 0.14 -0.09 -0.02 0.11 -0.13 20 6 0.03 -0.02 0.01 0.00 0.06 -0.06 0.11 -0.01 0.04 21 6 -0.04 -0.02 0.02 0.19 0.04 -0.07 0.06 -0.07 -0.00 22 6 -0.03 -0.00 0.01 0.08 -0.11 0.08 0.01 -0.05 0.09 23 1 0.01 -0.00 0.00 -0.02 -0.10 0.09 0.09 -0.05 0.08 24 1 -0.05 0.00 0.01 0.17 0.08 -0.09 -0.02 -0.02 -0.10 25 1 0.05 0.00 -0.01 -0.10 -0.09 0.09 0.06 -0.08 0.14 26 1 -0.02 -0.00 0.01 0.04 0.14 -0.11 -0.14 0.08 -0.15 27 1 0.04 -0.00 -0.00 -0.14 -0.06 0.08 0.03 0.03 0.03 28 6 0.02 -0.03 -0.09 -0.02 0.02 0.06 0.03 -0.06 0.02 29 6 0.14 -0.17 -0.07 -0.09 0.10 0.04 -0.02 -0.03 0.05 30 6 0.06 -0.08 0.23 -0.03 0.05 -0.14 0.02 0.02 0.08 31 6 -0.03 0.03 0.10 0.01 -0.03 -0.06 -0.07 0.03 -0.02 32 6 -0.15 0.18 0.08 0.10 -0.11 -0.05 0.02 0.02 -0.04 33 6 -0.06 0.07 -0.20 0.03 -0.05 0.13 -0.02 -0.04 -0.06 34 1 0.04 -0.01 -0.21 -0.02 0.01 0.13 0.00 0.05 -0.05 35 1 -0.09 0.14 0.18 0.08 -0.07 -0.11 0.14 0.06 0.03 36 1 0.07 -0.05 -0.18 -0.04 0.03 0.11 -0.03 0.04 -0.06 37 1 -0.01 0.03 0.24 0.02 -0.00 -0.15 0.15 0.03 0.07 38 1 0.11 -0.11 -0.16 -0.06 0.07 0.10 -0.00 0.04 -0.00 39 6 -0.07 0.04 0.04 -0.07 0.06 0.04 0.08 0.07 0.01 40 6 -0.18 -0.03 0.04 -0.21 -0.04 0.03 0.00 0.06 0.03 41 6 0.01 -0.19 -0.09 0.01 -0.22 -0.10 -0.04 0.09 0.04 42 6 0.07 -0.05 -0.03 0.07 -0.05 -0.04 -0.07 -0.06 -0.00 43 6 0.20 0.04 -0.04 0.24 0.04 -0.04 0.01 -0.04 -0.03 44 6 -0.01 0.18 0.09 0.00 0.20 0.09 0.07 -0.07 -0.04 45 1 -0.10 0.14 0.08 -0.11 0.16 0.09 0.02 -0.09 -0.04 46 1 0.17 -0.06 -0.09 0.21 -0.07 -0.08 0.04 0.08 0.01 47 1 -0.12 0.09 0.07 -0.14 0.11 0.08 -0.02 -0.09 -0.02 48 1 0.10 -0.15 -0.11 0.12 -0.18 -0.10 0.03 0.12 0.04 49 1 -0.16 0.07 0.07 -0.19 0.07 0.07 -0.03 -0.06 -0.01 50 6 -0.01 -0.04 -0.03 0.00 0.02 0.01 -0.01 0.02 -0.15 51 6 -0.02 -0.05 -0.09 0.01 0.02 0.04 0.00 0.11 -0.01 52 6 0.02 0.10 -0.08 -0.01 -0.05 0.03 0.03 0.09 0.01 53 6 0.00 0.05 0.03 -0.00 -0.02 -0.01 -0.02 -0.02 0.14 54 6 0.01 0.06 0.09 -0.00 -0.02 -0.04 -0.00 -0.11 -0.03 55 6 -0.01 -0.09 0.07 0.01 0.04 -0.03 -0.03 -0.09 -0.04 56 1 -0.01 -0.11 0.03 0.01 0.05 -0.02 0.01 -0.05 0.07 57 1 0.03 0.10 0.03 -0.01 -0.04 -0.01 0.06 -0.04 -0.15 58 1 -0.01 -0.10 0.01 0.00 0.05 -0.01 -0.00 -0.00 0.14 59 1 0.04 0.11 -0.04 -0.02 -0.05 0.02 0.06 0.02 -0.13 60 1 -0.01 -0.09 -0.02 -0.00 0.04 0.01 0.02 0.04 0.09 49 50 51 A A A Frequencies -- 686.4687 691.1311 710.9459 Red. masses -- 6.6083 6.5483 1.8227 Frc consts -- 1.8348 1.8429 0.5428 IR Inten -- 9.5443 43.7393 25.9249 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.04 -0.03 0.09 0.07 0.00 0.00 -0.01 0.02 2 8 0.09 -0.11 -0.09 -0.00 -0.05 -0.02 0.01 -0.00 -0.01 3 6 -0.05 0.02 0.05 -0.04 -0.01 0.04 -0.00 -0.00 -0.00 4 6 0.05 -0.04 0.11 0.04 -0.05 0.10 0.00 -0.01 0.01 5 6 0.07 -0.01 -0.02 0.04 -0.01 -0.02 -0.01 -0.01 -0.00 6 8 -0.02 0.06 -0.00 -0.02 0.06 0.00 0.00 0.01 0.00 7 8 -0.01 -0.02 -0.06 -0.00 -0.02 -0.06 0.00 -0.00 -0.01 8 6 -0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 9 6 -0.00 0.01 0.01 -0.00 0.01 0.01 -0.00 0.00 0.00 10 1 -0.01 0.05 0.03 -0.01 0.04 0.03 -0.00 0.01 0.00 11 1 0.00 0.04 0.02 -0.00 0.04 0.02 -0.00 0.00 0.00 12 1 0.00 -0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.00 13 1 0.00 0.01 0.02 0.00 0.02 0.02 -0.00 0.01 -0.00 14 1 0.01 0.03 0.00 0.00 0.03 0.01 -0.00 0.00 0.00 15 1 0.06 -0.01 0.10 0.13 0.01 0.06 0.06 0.01 -0.01 16 1 -0.07 0.17 0.13 -0.08 0.08 0.09 0.01 0.01 0.00 17 6 -0.10 0.04 -0.02 -0.06 0.02 -0.02 0.00 0.03 0.03 18 6 0.00 0.06 -0.05 0.00 0.05 -0.03 -0.00 -0.02 -0.03 19 6 0.02 0.07 -0.07 0.01 0.04 -0.06 0.01 0.05 0.05 20 6 0.10 -0.05 0.01 0.07 -0.02 0.02 -0.00 -0.02 -0.02 21 6 -0.04 -0.05 0.05 -0.03 -0.04 0.02 0.01 0.04 0.06 22 6 -0.06 -0.06 0.06 -0.03 -0.02 0.05 -0.01 -0.03 -0.02 23 1 0.03 -0.04 0.07 0.03 -0.02 0.05 -0.04 -0.17 -0.19 24 1 -0.11 0.07 0.01 -0.08 0.01 -0.03 -0.02 -0.06 -0.07 25 1 0.10 -0.03 0.05 0.07 -0.02 0.05 -0.05 -0.21 -0.24 26 1 -0.09 0.10 -0.02 -0.08 0.04 -0.05 -0.02 -0.06 -0.08 27 1 0.07 0.00 0.03 0.05 0.02 0.03 -0.04 -0.16 -0.20 28 6 -0.11 0.13 -0.07 -0.03 0.04 -0.02 -0.07 -0.02 -0.01 29 6 0.01 -0.01 -0.14 -0.01 -0.01 -0.04 0.04 0.03 -0.02 30 6 0.03 -0.03 -0.14 0.02 0.00 -0.05 -0.07 -0.06 -0.03 31 6 0.11 -0.13 0.07 0.02 -0.06 0.02 0.05 0.01 0.01 32 6 -0.06 0.07 0.12 -0.01 0.03 0.04 -0.08 -0.05 0.02 33 6 -0.07 0.08 0.12 -0.04 0.01 0.04 0.03 0.04 0.02 34 1 0.02 -0.05 0.11 0.03 0.00 0.04 0.27 0.21 0.02 35 1 -0.14 0.17 -0.06 0.03 0.12 -0.02 0.08 0.12 -0.01 36 1 0.10 -0.14 0.07 0.04 -0.03 0.03 0.34 0.25 0.02 37 1 -0.10 0.13 -0.12 0.03 0.10 -0.04 0.08 0.11 -0.02 38 1 0.07 -0.09 -0.01 0.03 -0.02 0.00 0.28 0.21 -0.00 39 6 0.06 0.07 0.01 -0.18 -0.21 -0.05 0.00 -0.01 0.02 40 6 -0.03 0.06 0.04 0.13 -0.18 -0.11 -0.01 0.01 -0.02 41 6 -0.05 0.06 0.03 0.14 -0.15 -0.10 0.01 -0.01 0.03 42 6 -0.06 -0.08 -0.01 0.19 0.22 0.05 -0.00 0.01 -0.02 43 6 0.06 -0.03 -0.04 -0.21 0.09 0.09 0.01 -0.01 0.03 44 6 0.07 -0.03 -0.02 -0.21 0.07 0.08 -0.00 0.01 -0.02 45 1 -0.00 -0.06 -0.01 0.03 0.16 0.08 -0.02 0.03 -0.08 46 1 0.08 0.07 -0.00 -0.28 -0.22 -0.03 0.00 0.00 -0.01 47 1 -0.05 -0.09 -0.00 0.20 0.20 0.06 -0.02 0.04 -0.09 48 1 0.06 0.11 0.02 -0.18 -0.28 -0.08 0.00 0.01 -0.01 49 1 -0.05 -0.03 0.02 0.18 0.04 -0.02 -0.02 0.03 -0.07 50 6 -0.01 -0.02 0.19 0.00 0.00 0.01 -0.05 0.01 -0.03 51 6 -0.02 -0.14 0.02 -0.01 0.00 0.01 0.04 0.02 -0.01 52 6 -0.03 -0.14 0.00 0.00 -0.02 0.02 -0.06 0.04 -0.00 53 6 0.00 0.02 -0.19 -0.01 -0.00 -0.01 0.03 -0.01 0.03 54 6 0.02 0.15 0.05 0.01 -0.01 -0.02 -0.07 -0.02 -0.01 55 6 0.03 0.15 0.06 -0.01 0.01 -0.01 0.03 -0.03 -0.01 56 1 0.04 0.08 -0.09 0.01 0.01 -0.01 0.20 -0.06 0.02 57 1 0.00 0.02 0.23 0.05 -0.02 -0.01 0.07 -0.02 -0.05 58 1 0.02 0.00 -0.19 0.01 0.02 -0.00 0.26 -0.04 0.03 59 1 0.00 -0.06 0.20 0.04 -0.02 0.02 0.07 -0.00 -0.04 60 1 0.01 -0.06 -0.11 0.01 0.01 -0.01 0.22 -0.02 0.01 52 53 54 A A A Frequencies -- 712.1668 714.7406 715.6679 Red. masses -- 1.6796 1.7698 1.9503 Frc consts -- 0.5019 0.5327 0.5885 IR Inten -- 60.6946 17.6516 28.8046 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 0.00 -0.00 0.02 -0.02 0.00 -0.02 0.03 2 8 0.01 0.01 0.01 -0.01 -0.00 -0.00 0.01 0.01 -0.00 3 6 0.00 0.00 -0.01 -0.00 -0.00 0.01 0.01 0.01 -0.01 4 6 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.01 0.00 5 6 -0.02 -0.00 0.00 0.02 0.00 0.00 -0.04 -0.01 -0.00 6 8 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 7 8 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 -0.00 -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 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 11 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 12 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 13 1 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.01 14 1 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 15 1 0.00 0.01 -0.01 -0.04 -0.02 0.01 0.09 0.03 -0.03 16 1 -0.00 0.00 -0.01 -0.00 -0.00 0.01 0.01 0.00 -0.01 17 6 -0.01 -0.05 -0.05 -0.00 0.01 0.01 0.00 -0.01 -0.00 18 6 0.01 0.03 0.05 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 19 6 -0.02 -0.08 -0.08 0.00 0.02 0.01 -0.00 -0.01 -0.00 20 6 0.00 0.04 0.04 0.00 -0.01 -0.01 -0.00 0.01 0.00 21 6 -0.02 -0.07 -0.09 0.00 0.01 0.02 -0.00 -0.00 -0.01 22 6 0.01 0.04 0.04 -0.00 -0.01 -0.01 0.00 0.00 0.00 23 1 0.07 0.27 0.32 -0.01 -0.05 -0.06 0.00 0.03 0.03 24 1 0.03 0.10 0.12 -0.01 -0.02 -0.02 0.01 0.01 0.01 25 1 0.08 0.33 0.38 -0.01 -0.07 -0.07 0.01 0.04 0.03 26 1 0.04 0.10 0.13 -0.01 -0.01 -0.02 0.01 0.00 0.01 27 1 0.07 0.26 0.33 -0.01 -0.05 -0.06 0.00 0.02 0.03 28 6 -0.04 -0.03 -0.00 -0.01 -0.04 0.01 0.02 0.05 -0.01 29 6 0.03 0.02 -0.00 0.01 0.01 0.03 -0.02 -0.02 -0.03 30 6 -0.05 -0.04 -0.01 -0.04 -0.03 0.03 0.05 0.04 -0.03 31 6 0.03 0.02 0.00 -0.00 0.04 -0.01 -0.00 -0.04 0.01 32 6 -0.05 -0.04 0.00 -0.02 -0.05 -0.02 0.04 0.06 0.03 33 6 0.03 0.02 0.00 0.03 0.00 -0.02 -0.04 -0.01 0.02 34 1 0.19 0.16 0.01 0.13 0.12 -0.02 -0.16 -0.15 0.02 35 1 0.07 0.06 -0.00 0.09 0.02 0.01 -0.10 -0.02 -0.01 36 1 0.23 0.19 0.01 0.15 0.16 -0.01 -0.20 -0.21 0.01 37 1 0.07 0.06 -0.00 0.09 0.02 0.03 -0.11 -0.03 -0.03 38 1 0.19 0.16 0.00 0.13 0.13 0.01 -0.17 -0.17 -0.01 39 6 0.00 0.00 0.00 -0.02 0.03 -0.07 -0.01 0.02 -0.03 40 6 -0.00 0.00 -0.00 0.02 -0.03 0.06 0.00 -0.01 0.03 41 6 -0.00 0.00 0.00 -0.02 0.05 -0.11 -0.02 0.03 -0.05 42 6 -0.00 -0.00 -0.00 0.01 -0.02 0.05 0.00 -0.01 0.01 43 6 0.00 -0.00 -0.00 -0.03 0.05 -0.11 -0.01 0.02 -0.06 44 6 0.00 0.00 -0.00 0.01 -0.02 0.05 0.01 -0.01 0.02 45 1 -0.00 -0.00 0.01 0.10 -0.18 0.41 0.05 -0.10 0.22 46 1 0.01 -0.00 0.01 0.04 -0.08 0.18 0.04 -0.06 0.13 47 1 -0.00 -0.01 0.01 0.12 -0.21 0.49 0.06 -0.12 0.27 48 1 0.01 -0.00 0.01 0.04 -0.07 0.15 0.03 -0.05 0.12 49 1 -0.00 -0.00 0.01 0.09 -0.17 0.37 0.05 -0.09 0.21 50 6 -0.02 0.01 -0.00 0.02 -0.01 0.03 -0.08 0.02 -0.03 51 6 0.02 0.00 0.00 -0.01 -0.02 0.01 0.07 0.02 -0.01 52 6 -0.03 0.00 0.00 0.02 -0.03 0.01 -0.10 0.05 -0.00 53 6 0.01 -0.00 0.00 -0.01 0.00 -0.03 0.05 -0.01 0.04 54 6 -0.03 0.00 -0.00 0.02 0.02 0.01 -0.11 -0.02 -0.01 55 6 0.01 -0.00 -0.00 -0.01 0.03 0.01 0.07 -0.04 -0.01 56 1 0.09 -0.02 0.00 -0.06 0.03 -0.01 0.31 -0.08 0.02 57 1 0.03 -0.01 -0.01 -0.03 0.01 0.04 0.09 -0.02 -0.05 58 1 0.11 -0.01 0.00 -0.09 0.02 -0.03 0.41 -0.06 0.04 59 1 0.03 -0.01 -0.00 -0.04 -0.01 0.04 0.11 -0.00 -0.05 60 1 0.09 -0.01 -0.00 -0.09 0.01 -0.01 0.36 -0.04 0.01 55 56 57 A A A Frequencies -- 718.7410 752.6053 758.8478 Red. masses -- 3.5028 2.6493 1.9879 Frc consts -- 1.0661 0.8841 0.6745 IR Inten -- 25.0428 87.3189 24.8860 Atom AN X Y Z X Y Z X Y Z 1 15 0.02 -0.06 0.08 -0.06 0.02 0.05 0.00 0.01 0.01 2 8 -0.00 0.02 -0.00 0.13 0.03 -0.01 0.00 -0.01 -0.01 3 6 0.01 0.01 -0.02 0.03 0.01 -0.04 -0.00 -0.00 0.01 4 6 0.01 0.00 -0.00 -0.02 -0.12 0.02 -0.03 0.00 -0.01 5 6 -0.09 -0.01 -0.00 0.07 -0.06 -0.00 0.13 0.02 0.01 6 8 0.03 -0.01 0.00 -0.03 0.06 0.05 -0.04 -0.00 -0.01 7 8 0.02 0.00 0.01 -0.00 -0.03 -0.11 -0.03 -0.00 -0.00 8 6 0.00 0.00 -0.00 -0.01 0.02 -0.01 -0.01 -0.00 0.00 9 6 0.00 -0.00 -0.00 -0.00 0.02 0.03 -0.00 -0.00 -0.00 10 1 -0.00 -0.01 -0.01 -0.01 0.06 0.05 0.01 0.01 0.03 11 1 -0.01 -0.00 0.01 0.00 0.06 0.03 0.02 -0.01 -0.03 12 1 -0.00 0.00 0.01 0.00 0.02 -0.01 0.01 -0.00 -0.01 13 1 -0.01 0.01 -0.02 0.00 0.06 0.02 0.03 -0.02 0.04 14 1 -0.01 -0.02 0.02 0.00 0.07 -0.01 0.03 0.02 -0.04 15 1 0.14 0.10 -0.06 -0.01 -0.19 0.01 -0.17 -0.12 0.04 16 1 0.01 -0.01 -0.04 0.08 0.12 0.01 0.01 0.01 0.02 17 6 0.01 -0.01 -0.00 -0.02 0.01 -0.01 0.00 0.02 0.02 18 6 -0.00 -0.01 0.01 0.00 0.02 -0.01 -0.00 -0.00 -0.01 19 6 -0.00 -0.02 0.01 0.01 0.02 -0.02 -0.00 0.00 -0.00 20 6 -0.01 0.01 0.00 0.03 -0.01 0.01 -0.00 -0.01 -0.01 21 6 0.00 0.00 -0.01 -0.04 -0.02 0.02 -0.00 -0.00 0.00 22 6 0.01 0.01 -0.00 -0.04 -0.02 0.03 -0.00 -0.01 -0.01 23 1 -0.00 0.02 0.01 -0.02 -0.02 0.03 0.00 0.01 0.01 24 1 0.01 -0.01 -0.00 -0.08 0.02 -0.01 0.01 0.05 0.06 25 1 -0.01 0.02 0.01 0.04 0.01 0.00 0.01 0.04 0.05 26 1 0.02 -0.02 0.00 -0.03 0.02 -0.02 0.01 0.06 0.06 27 1 -0.00 0.00 0.02 0.02 0.00 0.01 0.00 0.01 0.01 28 6 -0.07 0.08 -0.04 -0.03 -0.05 0.01 -0.10 -0.08 -0.00 29 6 0.01 0.01 -0.11 0.02 0.02 0.02 0.05 0.04 0.00 30 6 -0.00 -0.01 -0.13 -0.01 -0.00 0.02 -0.01 -0.01 0.00 31 6 0.08 -0.08 0.05 0.02 0.04 -0.01 0.06 0.06 0.00 32 6 -0.05 0.04 0.09 0.01 -0.02 -0.02 -0.01 -0.01 -0.00 33 6 -0.03 0.06 0.08 0.04 0.01 -0.02 0.05 0.04 -0.00 34 1 0.03 -0.01 0.08 -0.03 -0.03 -0.02 -0.05 -0.04 -0.00 35 1 -0.11 0.11 -0.05 -0.12 -0.16 0.01 -0.30 -0.26 -0.00 36 1 0.09 -0.06 0.07 -0.12 -0.06 -0.00 -0.23 -0.18 -0.00 37 1 -0.10 0.12 -0.12 -0.13 -0.13 0.01 -0.30 -0.25 -0.00 38 1 0.07 -0.04 -0.02 -0.03 -0.01 0.01 -0.04 -0.03 -0.00 39 6 0.01 0.01 -0.00 0.00 0.00 0.00 0.02 -0.04 0.09 40 6 -0.01 0.01 -0.00 -0.01 0.00 0.00 -0.01 0.02 -0.05 41 6 -0.01 0.02 -0.01 -0.00 -0.01 -0.00 0.00 -0.01 0.01 42 6 -0.01 -0.00 -0.02 -0.00 -0.00 -0.00 -0.01 0.03 -0.07 43 6 0.00 0.00 -0.02 0.01 -0.00 -0.00 0.00 -0.00 0.01 44 6 0.01 0.00 -0.01 -0.00 0.01 0.00 -0.02 0.03 -0.05 45 1 0.03 -0.07 0.14 -0.01 0.00 0.00 0.00 -0.01 0.04 46 1 0.05 -0.07 0.17 0.01 -0.00 0.01 0.07 -0.13 0.29 47 1 0.04 -0.10 0.19 -0.01 -0.00 0.01 0.05 -0.08 0.20 48 1 0.05 -0.06 0.18 0.01 -0.01 0.01 0.07 -0.13 0.28 49 1 0.03 -0.06 0.14 -0.00 0.02 0.01 0.01 -0.01 0.03 50 6 0.09 -0.01 -0.10 -0.10 0.02 -0.02 0.06 -0.01 -0.00 51 6 -0.05 0.10 -0.03 0.08 0.01 -0.01 -0.04 0.01 0.00 52 6 0.12 0.08 -0.03 0.01 0.03 -0.01 -0.00 0.00 -0.00 53 6 -0.05 -0.00 0.10 0.09 -0.02 0.03 -0.05 0.01 0.00 54 6 0.09 -0.10 -0.03 -0.01 -0.03 -0.02 0.00 -0.01 -0.00 55 6 -0.10 -0.06 -0.03 0.06 -0.04 -0.01 -0.03 0.00 -0.00 56 1 -0.32 0.01 0.04 -0.13 0.01 0.00 0.04 -0.01 0.00 57 1 -0.08 0.01 -0.13 -0.48 0.08 -0.05 0.24 -0.04 -0.01 58 1 -0.42 0.03 0.10 -0.38 0.06 0.03 0.20 -0.03 0.00 59 1 -0.11 0.07 -0.15 -0.50 0.09 -0.04 0.27 -0.04 -0.01 60 1 -0.35 0.10 0.06 -0.15 0.04 0.02 0.07 -0.01 0.00 58 59 60 A A A Frequencies -- 768.8130 771.9415 774.4109 Red. masses -- 2.1098 2.5434 2.3504 Frc consts -- 0.7347 0.8930 0.8305 IR Inten -- 42.1766 11.9519 11.1779 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.01 0.01 -0.04 -0.00 0.06 -0.04 -0.00 -0.01 2 8 -0.01 -0.04 -0.03 0.06 0.03 -0.01 0.06 0.05 0.03 3 6 -0.01 -0.00 0.02 0.02 0.01 -0.03 0.02 0.03 -0.03 4 6 -0.01 0.03 -0.03 -0.05 -0.08 -0.03 -0.04 -0.06 0.01 5 6 0.07 0.03 0.01 0.11 -0.05 0.01 0.02 -0.04 0.00 6 8 -0.02 -0.02 -0.02 -0.04 0.03 0.03 -0.01 0.03 0.03 7 8 -0.02 0.01 0.04 -0.01 -0.02 -0.07 0.00 -0.01 -0.07 8 6 -0.01 -0.00 0.00 -0.01 0.02 -0.01 -0.00 0.01 -0.01 9 6 -0.00 -0.01 -0.01 -0.00 0.02 0.02 -0.00 0.01 0.02 10 1 0.01 -0.01 0.01 0.01 0.05 0.06 -0.00 0.04 0.04 11 1 0.01 -0.03 -0.04 0.01 0.02 -0.00 0.00 0.04 0.02 12 1 0.01 -0.00 0.02 0.01 0.02 0.01 0.00 0.01 -0.02 13 1 0.02 -0.03 0.03 0.02 0.04 0.04 -0.00 0.04 0.01 14 1 0.02 -0.01 -0.03 0.02 0.06 -0.04 0.00 0.04 -0.00 15 1 -0.07 -0.03 -0.01 -0.08 -0.20 -0.02 -0.10 -0.11 0.03 16 1 0.03 -0.05 -0.00 0.08 0.03 -0.02 0.02 0.10 -0.00 17 6 0.02 0.08 0.10 0.01 0.07 0.07 -0.02 -0.08 -0.10 18 6 -0.01 -0.03 -0.05 -0.01 -0.02 -0.04 0.01 0.03 0.05 19 6 0.00 0.01 0.00 0.00 0.01 -0.00 0.00 -0.01 -0.00 20 6 -0.01 -0.06 -0.06 -0.00 -0.05 -0.05 0.01 0.05 0.06 21 6 0.00 0.00 0.01 -0.02 -0.00 0.01 -0.01 -0.00 -0.00 22 6 -0.01 -0.04 -0.05 -0.02 -0.04 -0.02 0.00 0.03 0.05 23 1 0.01 0.02 0.01 -0.01 0.00 0.03 -0.01 -0.01 0.00 24 1 0.06 0.23 0.26 0.01 0.20 0.21 -0.07 -0.21 -0.25 25 1 0.05 0.19 0.23 0.06 0.17 0.19 -0.04 -0.18 -0.23 26 1 0.05 0.23 0.27 0.03 0.19 0.21 -0.04 -0.22 -0.25 27 1 0.00 0.02 0.01 0.01 0.01 0.01 0.00 -0.01 0.01 28 6 0.08 0.07 0.00 0.05 0.04 0.00 0.10 0.07 0.00 29 6 -0.04 -0.03 0.00 -0.02 -0.02 -0.01 -0.04 -0.03 0.01 30 6 0.01 0.01 -0.00 0.00 0.01 -0.01 0.01 0.01 0.01 31 6 -0.05 -0.04 -0.00 -0.03 -0.02 0.00 -0.06 -0.04 -0.01 32 6 0.01 0.01 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.01 33 6 -0.04 -0.03 0.00 -0.02 -0.02 -0.01 -0.04 -0.04 -0.01 34 1 0.02 0.02 0.00 0.01 -0.00 -0.01 0.01 0.01 -0.00 35 1 0.23 0.19 0.00 0.12 0.08 0.01 0.24 0.18 0.01 36 1 0.17 0.14 0.00 0.08 0.08 0.02 0.18 0.15 -0.00 37 1 0.22 0.18 0.01 0.10 0.10 -0.00 0.24 0.17 0.02 38 1 0.01 0.01 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 39 6 0.02 -0.04 0.10 -0.02 0.05 -0.10 0.03 -0.04 0.10 40 6 -0.01 0.02 -0.05 0.01 -0.02 0.05 -0.01 0.02 -0.04 41 6 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.00 -0.00 0.01 42 6 -0.01 0.03 -0.06 0.01 -0.03 0.06 -0.02 0.02 -0.06 43 6 0.00 -0.01 0.01 0.01 0.00 -0.02 0.01 -0.01 0.01 44 6 -0.01 0.02 -0.05 0.02 -0.02 0.05 -0.01 0.02 -0.05 45 1 0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.01 46 1 0.06 -0.11 0.26 -0.05 0.12 -0.25 0.07 -0.11 0.27 47 1 0.04 -0.08 0.19 -0.06 0.08 -0.17 0.04 -0.09 0.20 48 1 0.06 -0.12 0.26 -0.06 0.11 -0.25 0.07 -0.11 0.26 49 1 0.01 -0.01 0.01 -0.00 0.01 0.00 -0.00 0.01 0.01 50 6 -0.06 0.01 -0.00 0.12 -0.02 -0.02 0.06 -0.01 0.00 51 6 0.03 -0.01 -0.00 -0.05 0.04 -0.01 -0.03 0.00 0.00 52 6 -0.00 0.00 0.00 0.01 0.03 -0.01 0.00 -0.00 -0.00 53 6 0.04 -0.00 0.00 -0.07 0.01 0.03 -0.04 0.01 -0.01 54 6 -0.00 -0.00 -0.00 0.00 -0.03 -0.01 0.00 0.00 0.00 55 6 0.03 -0.02 -0.00 -0.06 -0.00 -0.01 -0.03 0.01 0.00 56 1 -0.03 -0.01 -0.01 0.03 -0.01 0.01 0.01 -0.00 0.00 57 1 -0.19 0.03 -0.01 0.34 -0.06 -0.04 0.17 -0.03 0.01 58 1 -0.15 0.03 0.00 0.26 -0.05 0.02 0.13 -0.02 -0.01 59 1 -0.19 0.03 0.00 0.35 -0.04 -0.05 0.18 -0.03 0.00 60 1 -0.03 -0.00 0.01 0.05 0.01 0.00 0.02 -0.01 0.00 61 62 63 A A A Frequencies -- 787.9350 813.8140 822.5767 Red. masses -- 3.7099 1.1520 7.1465 Frc consts -- 1.3571 0.4495 2.8490 IR Inten -- 20.2555 0.6398 76.8609 Atom AN X Y Z X Y Z X Y Z 1 15 0.05 -0.05 0.04 -0.00 0.00 -0.01 0.14 -0.09 -0.13 2 8 -0.02 0.01 -0.01 0.00 -0.00 0.00 -0.21 0.19 0.24 3 6 -0.04 0.02 0.01 0.01 -0.00 -0.00 -0.06 0.14 -0.10 4 6 -0.14 0.07 -0.02 0.02 -0.01 0.00 -0.05 -0.09 -0.01 5 6 0.31 0.12 0.02 -0.06 -0.01 -0.01 0.04 -0.11 0.05 6 8 -0.08 -0.04 -0.07 0.02 0.00 0.01 -0.02 0.05 0.13 7 8 -0.06 0.02 0.07 0.03 0.00 -0.00 0.01 -0.04 -0.22 8 6 -0.04 -0.04 0.02 -0.07 -0.00 -0.01 -0.00 0.00 -0.02 9 6 -0.01 -0.03 -0.03 -0.04 -0.00 0.00 -0.01 0.01 0.06 10 1 0.07 0.05 0.14 0.15 0.17 0.41 -0.02 0.16 0.12 11 1 0.09 -0.08 -0.19 0.21 -0.14 -0.39 0.00 0.15 0.08 12 1 0.07 -0.02 -0.04 0.18 0.02 0.02 0.02 -0.01 -0.14 13 1 0.11 -0.08 0.23 0.20 0.08 0.45 -0.01 0.11 0.04 14 1 0.13 -0.01 -0.19 0.25 -0.02 -0.44 0.00 0.10 0.00 15 1 -0.43 -0.18 0.09 0.07 0.05 -0.01 0.08 -0.31 -0.11 16 1 -0.06 0.05 0.03 0.01 -0.01 -0.00 -0.25 -0.05 -0.20 17 6 -0.01 -0.07 -0.08 0.00 0.00 0.00 0.03 0.07 0.08 18 6 0.00 -0.01 0.05 0.00 0.00 -0.00 -0.02 -0.09 0.05 19 6 -0.00 -0.04 0.02 -0.00 0.00 -0.00 0.02 -0.08 0.08 20 6 -0.02 0.05 0.04 0.00 -0.00 -0.00 -0.06 -0.00 -0.05 21 6 0.04 0.01 -0.03 -0.00 -0.00 0.00 0.08 0.03 -0.04 22 6 0.04 0.04 0.01 -0.00 -0.00 0.00 0.05 0.01 -0.05 23 1 0.01 0.03 -0.00 -0.00 -0.00 -0.00 0.01 -0.02 -0.09 24 1 0.03 -0.17 -0.17 -0.01 0.01 0.01 0.16 0.07 0.13 25 1 -0.07 -0.13 -0.17 0.00 0.00 0.01 -0.00 0.17 0.12 26 1 0.02 -0.18 -0.15 -0.01 0.01 0.00 0.18 -0.01 0.16 27 1 -0.01 -0.00 0.04 0.00 0.00 -0.01 -0.03 -0.13 0.00 28 6 0.01 0.03 -0.01 -0.00 -0.00 0.00 -0.02 -0.01 -0.00 29 6 -0.01 -0.00 -0.03 0.00 0.00 0.00 0.01 0.01 -0.02 30 6 0.00 0.00 -0.04 0.00 0.00 0.00 0.01 -0.00 -0.04 31 6 0.01 -0.04 0.01 0.00 0.00 -0.00 0.03 -0.02 0.01 32 6 -0.02 0.02 0.03 0.00 -0.00 -0.00 -0.04 0.04 0.03 33 6 -0.02 0.01 0.02 0.00 -0.00 -0.00 -0.02 0.03 0.03 34 1 0.00 0.01 0.02 0.00 0.00 -0.00 0.02 0.03 0.03 35 1 0.03 0.10 -0.01 0.00 -0.01 0.00 -0.07 0.08 -0.03 36 1 0.07 0.02 0.02 -0.01 -0.01 -0.00 0.01 -0.06 -0.02 37 1 0.02 0.09 -0.04 -0.01 -0.01 0.00 -0.06 -0.00 -0.03 38 1 -0.00 -0.02 -0.01 -0.00 -0.00 0.00 -0.02 -0.01 -0.02 39 6 -0.02 0.03 -0.07 0.00 -0.00 0.01 0.01 -0.01 0.01 40 6 0.01 -0.01 0.03 -0.00 0.00 -0.00 -0.01 0.02 0.01 41 6 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.02 0.01 42 6 0.01 -0.02 0.04 -0.00 0.00 -0.00 0.00 0.00 -0.01 43 6 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 44 6 0.00 -0.01 0.03 0.00 0.00 -0.00 -0.01 -0.00 -0.00 45 1 0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 0.01 -0.01 46 1 -0.05 0.06 -0.16 0.00 -0.00 0.01 -0.01 -0.03 0.03 47 1 -0.02 0.05 -0.13 0.00 -0.00 0.01 0.04 -0.04 0.02 48 1 -0.03 0.07 -0.14 0.00 -0.00 0.01 0.03 0.01 0.04 49 1 0.01 -0.01 0.02 -0.00 0.00 -0.00 -0.01 0.00 -0.00 50 6 -0.07 0.01 -0.01 0.00 -0.00 0.00 -0.06 0.01 0.00 51 6 0.03 0.01 -0.00 -0.00 -0.00 0.00 0.01 -0.03 0.01 52 6 -0.00 0.02 -0.01 0.00 -0.00 0.00 -0.01 -0.04 0.01 53 6 0.03 -0.01 0.01 -0.00 0.00 -0.00 0.03 -0.00 -0.04 54 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.05 0.04 55 6 0.03 -0.02 -0.01 -0.00 0.00 0.00 0.02 0.03 0.02 56 1 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.05 0.02 -0.01 57 1 -0.16 0.02 -0.03 0.01 -0.00 0.00 -0.09 0.02 0.10 58 1 -0.12 0.02 0.02 0.01 -0.00 -0.00 -0.11 0.00 -0.04 59 1 -0.14 0.03 -0.03 0.00 -0.00 0.00 -0.11 -0.01 0.07 60 1 0.02 0.01 0.00 -0.00 -0.00 0.00 0.02 -0.02 -0.00 64 65 66 A A A Frequencies -- 853.4068 855.8878 859.8477 Red. masses -- 2.0566 1.7308 1.2517 Frc consts -- 0.8825 0.7470 0.5452 IR Inten -- 32.3897 21.2479 0.2040 Atom AN X Y Z X Y Z X Y Z 1 15 0.02 -0.03 -0.01 -0.02 0.02 0.01 0.00 -0.00 -0.00 2 8 -0.03 0.09 0.05 0.03 -0.06 -0.04 -0.00 0.00 0.00 3 6 0.07 -0.08 0.06 -0.06 0.05 -0.05 0.00 -0.00 -0.00 4 6 -0.01 -0.03 -0.07 0.01 0.02 0.05 0.00 0.00 -0.00 5 6 0.01 -0.04 -0.03 -0.01 0.03 0.02 -0.00 0.00 0.00 6 8 -0.00 0.01 -0.02 0.00 -0.00 0.01 0.00 -0.00 0.00 7 8 0.00 -0.05 0.06 -0.00 0.04 -0.05 0.00 0.00 -0.01 8 6 -0.00 0.06 -0.04 0.00 -0.05 0.04 -0.00 -0.00 0.00 9 6 -0.00 0.05 0.01 0.00 -0.04 -0.01 -0.00 -0.00 0.00 10 1 0.02 -0.11 -0.04 -0.02 0.09 0.03 0.00 0.01 0.01 11 1 -0.01 -0.10 -0.02 0.01 0.08 0.02 0.00 0.01 -0.00 12 1 -0.03 0.09 0.28 0.02 -0.07 -0.22 0.00 -0.00 -0.02 13 1 0.01 -0.03 -0.07 -0.01 0.02 0.06 0.00 0.00 0.01 14 1 -0.00 -0.02 -0.06 0.00 0.02 0.05 0.00 0.00 -0.00 15 1 -0.18 -0.02 0.02 0.17 0.03 -0.02 -0.01 -0.01 0.00 16 1 0.14 -0.15 0.03 -0.10 0.11 -0.02 0.00 -0.01 -0.00 17 6 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 18 6 0.00 0.01 -0.10 -0.02 -0.08 -0.02 0.00 -0.00 -0.00 19 6 -0.02 0.02 -0.09 -0.00 -0.09 -0.01 -0.00 -0.00 -0.00 20 6 0.03 -0.02 0.02 -0.02 0.01 -0.01 0.00 -0.00 0.00 21 6 -0.04 0.02 0.07 0.05 0.06 0.03 -0.00 0.00 0.00 22 6 -0.01 0.03 0.06 0.03 0.05 0.04 0.00 0.00 0.00 23 1 -0.07 -0.26 -0.28 -0.07 -0.29 -0.35 -0.00 -0.01 -0.01 24 1 -0.15 -0.26 -0.31 -0.01 -0.29 -0.32 -0.00 -0.01 -0.01 25 1 0.01 -0.06 -0.01 -0.01 0.04 -0.00 0.00 0.00 0.00 26 1 -0.05 0.32 0.26 0.16 0.23 0.36 0.00 0.01 0.01 27 1 0.09 0.32 0.29 0.06 0.23 0.37 0.00 0.01 0.01 28 6 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 29 6 0.00 0.00 -0.01 0.00 0.00 0.01 -0.06 -0.05 -0.00 30 6 0.00 0.00 -0.01 0.00 -0.00 0.01 -0.06 -0.05 -0.00 31 6 0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 32 6 -0.01 0.01 0.01 0.01 -0.01 -0.01 0.06 0.05 0.00 33 6 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.05 0.04 0.00 34 1 0.01 0.01 0.01 0.00 0.00 -0.00 -0.37 -0.30 -0.01 35 1 -0.00 0.03 -0.00 0.01 -0.01 0.00 -0.38 -0.31 -0.01 36 1 0.01 -0.01 0.00 -0.01 0.00 -0.00 0.01 0.01 -0.00 37 1 -0.02 0.00 -0.01 0.00 -0.01 0.01 0.38 0.31 0.01 38 1 -0.01 -0.01 -0.01 -0.00 -0.00 0.01 0.36 0.29 0.00 39 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 40 6 -0.00 0.01 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 41 6 -0.00 0.01 -0.00 -0.00 -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 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 45 1 -0.01 0.02 -0.03 -0.01 0.01 -0.03 0.00 -0.01 0.01 46 1 -0.01 0.01 -0.03 -0.00 0.02 -0.03 0.00 -0.01 0.02 47 1 0.01 -0.01 -0.00 -0.01 0.01 -0.00 0.00 0.00 0.00 48 1 0.01 -0.01 0.04 0.00 -0.02 0.03 -0.00 0.01 -0.01 49 1 0.01 -0.01 0.03 0.01 -0.02 0.03 -0.00 0.01 -0.01 50 6 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 51 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 0.00 -0.00 52 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 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 0.01 -0.00 -0.00 -0.00 0.02 -0.00 0.00 55 6 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.02 -0.00 -0.00 56 1 -0.01 0.01 0.00 0.02 -0.01 -0.00 -0.11 0.02 -0.00 57 1 -0.03 0.01 0.01 0.05 -0.01 -0.01 -0.12 0.02 0.00 58 1 -0.02 -0.00 -0.00 0.02 0.00 0.00 0.00 -0.00 0.00 59 1 0.01 -0.00 0.01 -0.02 0.00 -0.00 0.12 -0.02 -0.00 60 1 0.03 -0.01 0.00 -0.04 0.01 -0.00 0.11 -0.02 -0.00 67 68 69 A A A Frequencies -- 863.8561 869.3690 891.5671 Red. masses -- 1.2513 1.2476 2.7057 Frc consts -- 0.5502 0.5556 1.2672 IR Inten -- 0.0229 0.8027 32.7357 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.02 -0.00 2 8 0.00 0.00 -0.00 0.00 0.01 0.00 0.04 -0.03 -0.01 3 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.12 0.10 -0.03 4 6 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.04 0.08 5 6 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.03 -0.05 -0.07 6 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.07 7 8 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.14 0.10 8 6 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.01 0.09 -0.09 9 6 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.01 0.13 0.03 10 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.06 -0.22 -0.06 11 1 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.01 -0.23 -0.06 12 1 0.00 -0.00 -0.00 -0.00 0.01 0.03 -0.05 0.21 0.62 13 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 -0.12 -0.15 14 1 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.11 -0.14 15 1 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.25 0.06 -0.03 16 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.22 0.25 0.04 17 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.03 0.03 -0.01 18 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.05 0.05 19 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 -0.07 0.06 20 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 0.01 -0.02 21 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.07 0.02 -0.03 22 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.03 0.01 -0.01 23 1 0.01 0.03 0.03 0.00 0.00 0.00 0.02 -0.02 -0.05 24 1 0.01 0.03 0.03 -0.00 0.00 0.00 0.11 -0.02 0.00 25 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.05 0.01 26 1 -0.01 -0.03 -0.03 -0.01 -0.00 -0.01 0.13 -0.08 0.05 27 1 -0.01 -0.02 -0.03 0.00 0.00 -0.00 -0.02 -0.08 0.04 28 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 29 6 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.01 30 6 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.01 31 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 32 6 0.00 0.00 -0.00 0.01 0.02 0.00 0.01 -0.00 -0.00 33 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 34 1 -0.02 -0.02 0.00 -0.07 -0.06 -0.00 -0.00 -0.01 -0.00 35 1 -0.03 -0.03 -0.00 -0.10 -0.08 -0.00 -0.02 -0.03 0.00 36 1 -0.00 -0.00 -0.00 -0.02 -0.01 -0.00 -0.02 -0.01 -0.00 37 1 0.03 0.02 0.00 0.09 0.07 0.00 0.02 0.00 0.01 38 1 0.03 0.02 -0.00 0.09 0.07 -0.00 0.02 0.02 0.00 39 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 40 6 -0.01 0.02 -0.05 0.00 -0.00 0.01 0.00 -0.00 -0.00 41 6 -0.02 0.03 -0.07 0.00 -0.01 0.01 -0.00 -0.00 -0.00 42 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 43 6 0.02 -0.03 0.07 -0.00 0.00 -0.01 -0.00 -0.00 0.00 44 6 0.02 -0.03 0.07 -0.00 0.01 -0.01 -0.00 -0.00 0.00 45 1 -0.10 0.19 -0.43 0.02 -0.03 0.07 -0.01 0.00 -0.01 46 1 -0.11 0.20 -0.45 0.02 -0.03 0.07 -0.00 0.00 -0.00 47 1 0.01 -0.02 0.06 -0.00 0.00 -0.01 -0.00 -0.00 0.01 48 1 0.12 -0.22 0.48 -0.02 0.04 -0.08 -0.00 -0.01 0.01 49 1 0.09 -0.17 0.36 -0.01 0.03 -0.06 0.00 -0.00 -0.00 50 6 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.01 -0.00 0.00 51 6 0.01 -0.00 0.00 0.07 -0.01 -0.00 -0.01 0.00 -0.00 52 6 0.01 -0.00 -0.00 0.07 -0.01 -0.00 -0.01 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 0.00 -0.08 0.02 0.00 0.01 -0.00 0.00 55 6 -0.01 0.00 0.00 -0.05 0.01 0.00 -0.00 0.00 -0.00 56 1 0.06 -0.01 0.00 0.38 -0.08 0.01 -0.01 0.00 -0.01 57 1 0.09 -0.01 0.00 0.54 -0.09 0.00 -0.05 0.01 0.00 58 1 0.02 -0.00 -0.00 0.05 -0.01 -0.00 -0.01 0.00 0.00 59 1 -0.07 0.01 0.00 -0.48 0.07 0.01 0.04 -0.01 -0.00 60 1 -0.07 0.01 0.00 -0.44 0.08 0.01 0.03 -0.01 -0.00 70 71 72 A A A Frequencies -- 923.6066 935.6070 940.4661 Red. masses -- 1.7405 1.3845 1.8094 Frc consts -- 0.8748 0.7141 0.9429 IR Inten -- 24.1829 0.5190 21.6145 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 2 8 0.05 0.07 0.01 -0.01 -0.01 -0.00 0.06 0.08 0.01 3 6 -0.05 -0.09 -0.01 0.01 0.01 0.00 -0.09 -0.11 -0.01 4 6 -0.03 -0.02 0.05 0.01 0.00 -0.00 -0.04 -0.03 0.04 5 6 0.01 0.02 -0.01 -0.01 -0.00 0.00 0.02 0.02 -0.01 6 8 -0.00 0.00 -0.03 0.00 0.00 0.00 -0.00 0.00 -0.02 7 8 -0.01 0.03 0.03 0.00 -0.01 -0.00 -0.01 0.03 0.03 8 6 -0.00 -0.01 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.02 9 6 0.00 -0.02 -0.02 -0.00 0.01 0.00 0.00 -0.02 -0.02 10 1 -0.00 -0.01 -0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.02 11 1 0.00 -0.01 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.02 12 1 0.00 -0.02 -0.05 -0.00 0.01 0.02 0.00 -0.02 -0.06 13 1 -0.00 -0.00 0.02 0.00 -0.00 -0.00 -0.00 0.01 0.02 14 1 -0.00 0.00 0.02 0.00 -0.01 -0.01 -0.00 0.01 0.02 15 1 0.13 0.05 -0.01 -0.04 -0.01 0.02 0.35 0.09 -0.13 16 1 -0.03 -0.06 -0.00 -0.01 0.02 0.01 -0.03 -0.15 -0.03 17 6 -0.01 -0.04 -0.04 -0.00 -0.00 -0.00 0.00 0.03 0.04 18 6 0.02 0.07 0.07 -0.00 0.00 0.00 -0.00 -0.03 -0.04 19 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 20 6 -0.02 -0.06 -0.07 -0.00 -0.00 -0.00 0.00 0.03 0.04 21 6 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.02 0.00 -0.01 22 6 0.02 0.07 0.07 0.00 0.00 0.00 -0.00 -0.02 -0.05 23 1 -0.09 -0.35 -0.41 -0.00 -0.01 -0.01 0.04 0.17 0.18 24 1 0.02 0.03 0.04 -0.00 -0.00 -0.00 0.04 0.01 0.04 25 1 0.09 0.35 0.44 0.00 0.01 0.01 -0.06 -0.19 -0.18 26 1 -0.01 0.02 0.01 0.00 -0.00 0.00 -0.01 -0.00 -0.00 27 1 -0.09 -0.32 -0.40 -0.00 -0.01 -0.01 0.05 0.16 0.19 28 6 0.00 -0.00 -0.00 -0.04 -0.04 -0.00 -0.01 -0.01 -0.00 29 6 0.00 0.00 0.00 0.07 0.06 0.00 0.01 0.01 0.00 30 6 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 -0.08 -0.06 -0.00 -0.01 -0.01 -0.00 32 6 -0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.08 0.06 0.00 0.01 0.01 0.00 34 1 -0.01 -0.01 0.00 -0.43 -0.35 -0.01 -0.08 -0.08 -0.00 35 1 -0.00 0.01 -0.00 0.04 0.03 0.01 0.00 0.01 -0.00 36 1 0.02 0.01 -0.01 0.45 0.37 0.01 0.09 0.07 -0.01 37 1 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 38 1 -0.02 -0.01 -0.00 -0.40 -0.33 0.00 -0.08 -0.06 -0.00 39 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.03 40 6 0.00 -0.00 0.01 -0.01 0.01 -0.01 0.02 -0.02 0.06 41 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 42 6 -0.00 0.00 -0.01 0.01 -0.00 0.01 -0.02 0.02 -0.07 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 0.01 -0.00 0.00 -0.01 0.01 -0.02 0.07 45 1 -0.02 0.03 -0.05 0.01 -0.03 0.07 -0.09 0.16 -0.34 46 1 -0.00 -0.01 0.01 -0.01 0.00 -0.02 0.01 -0.03 0.07 47 1 0.02 -0.03 0.06 -0.02 0.04 -0.08 0.09 -0.18 0.39 48 1 0.01 -0.00 0.01 0.00 -0.00 0.01 -0.01 0.03 -0.06 49 1 -0.01 0.03 -0.05 0.01 -0.03 0.07 -0.08 0.16 -0.33 50 6 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 51 6 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 52 6 -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 -0.01 0.00 0.00 0.00 -0.00 0.00 54 6 0.00 0.00 0.00 -0.01 0.00 -0.00 0.01 0.01 0.01 55 6 -0.00 0.00 0.00 0.02 -0.00 -0.00 -0.01 0.01 0.00 56 1 -0.00 0.00 -0.00 -0.07 0.01 -0.00 0.03 -0.00 -0.01 57 1 -0.01 0.00 0.01 0.04 -0.01 -0.00 -0.02 0.00 0.02 58 1 0.00 -0.01 -0.00 0.08 -0.01 0.00 -0.03 -0.01 0.00 59 1 0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.01 60 1 -0.00 0.00 0.00 -0.08 0.01 0.00 0.03 -0.01 0.00 73 74 75 A A A Frequencies -- 944.3270 955.7942 980.7920 Red. masses -- 1.7925 1.3560 1.3808 Frc consts -- 0.9418 0.7298 0.7826 IR Inten -- 18.5791 1.0829 0.4032 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.01 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 8 -0.06 -0.08 -0.01 0.00 0.01 0.00 0.01 0.01 0.00 3 6 0.08 0.10 0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 4 6 0.04 0.03 -0.04 0.00 -0.01 0.01 0.00 -0.00 0.00 5 6 -0.02 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 6 8 0.00 -0.00 0.02 0.00 0.00 -0.01 -0.00 0.00 -0.00 7 8 0.01 -0.02 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 8 6 0.00 0.00 -0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 9 6 -0.00 0.02 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 1 0.00 0.00 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 1 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 1 -0.00 0.02 0.05 -0.00 -0.00 0.00 0.00 -0.00 -0.00 13 1 0.00 -0.01 -0.02 -0.00 -0.00 0.00 -0.00 0.00 0.00 14 1 0.00 -0.01 -0.02 -0.00 -0.00 0.00 -0.00 0.00 0.00 15 1 -0.31 -0.08 0.11 0.01 -0.00 0.00 0.00 -0.01 -0.00 16 1 0.03 0.14 0.03 -0.01 -0.01 -0.01 -0.01 -0.01 -0.00 17 6 0.00 -0.02 -0.03 0.00 0.00 0.00 -0.00 0.00 0.00 18 6 -0.00 0.01 0.03 -0.00 -0.00 -0.00 0.01 0.06 0.07 19 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.06 -0.07 20 6 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.00 -0.00 21 6 -0.02 0.00 0.01 0.00 -0.00 -0.00 0.02 0.06 0.07 22 6 0.00 0.01 0.03 -0.00 -0.00 -0.00 -0.02 -0.06 -0.07 23 1 -0.02 -0.10 -0.10 0.00 0.01 0.01 0.08 0.32 0.36 24 1 -0.04 -0.02 -0.04 0.00 0.00 0.01 -0.08 -0.32 -0.37 25 1 0.04 0.12 0.09 -0.00 -0.01 -0.01 0.00 0.00 0.00 26 1 0.02 0.01 0.02 0.00 -0.00 0.00 0.08 0.32 0.38 27 1 -0.03 -0.10 -0.11 0.00 0.01 0.02 -0.09 -0.30 -0.37 28 6 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 29 6 0.01 0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 30 6 0.00 0.00 -0.01 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 0.00 -0.00 -0.00 32 6 -0.00 -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 1 -0.02 -0.02 -0.00 0.03 0.04 -0.00 -0.00 -0.00 0.00 35 1 0.01 0.00 0.00 0.03 0.03 -0.00 0.00 0.00 -0.00 36 1 0.02 0.02 0.01 -0.06 -0.06 0.00 0.00 -0.00 -0.00 37 1 -0.01 0.00 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 0.00 38 1 -0.01 -0.02 0.00 0.06 0.05 0.00 0.00 0.00 -0.00 39 6 -0.02 0.03 -0.05 0.00 -0.00 0.00 0.00 -0.00 0.00 40 6 0.02 -0.04 0.07 0.00 -0.00 0.00 -0.00 -0.00 0.00 41 6 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 42 6 -0.02 0.04 -0.08 -0.00 0.00 -0.00 0.00 -0.00 0.00 43 6 0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 44 6 0.02 -0.04 0.07 0.00 0.00 0.00 -0.00 0.00 -0.00 45 1 -0.09 0.18 -0.42 -0.00 0.01 -0.02 0.00 -0.01 0.02 46 1 0.02 -0.02 0.07 -0.00 -0.00 0.00 -0.00 0.00 -0.01 47 1 0.11 -0.20 0.48 0.01 -0.01 0.02 -0.00 0.00 -0.01 48 1 -0.03 0.03 -0.09 -0.00 0.01 -0.01 0.01 -0.01 0.02 49 1 -0.10 0.17 -0.40 -0.00 0.01 -0.02 -0.00 0.00 -0.01 50 6 -0.01 0.00 0.01 -0.05 0.01 0.00 0.00 -0.00 -0.00 51 6 0.00 -0.00 -0.00 0.10 -0.02 -0.01 0.00 0.00 0.00 52 6 0.01 0.01 -0.00 -0.02 0.00 0.00 0.00 -0.00 -0.00 53 6 -0.00 0.00 0.00 -0.11 0.01 -0.00 -0.00 -0.00 -0.00 54 6 -0.01 -0.01 -0.01 0.03 -0.00 -0.00 0.00 0.00 0.00 55 6 0.01 -0.00 -0.00 0.07 -0.01 0.00 0.00 -0.00 0.00 56 1 -0.02 0.01 0.01 -0.43 0.09 -0.00 -0.00 -0.00 0.00 57 1 0.03 -0.01 -0.01 -0.16 0.03 -0.01 -0.00 0.00 0.00 58 1 0.02 0.01 0.00 0.61 -0.09 -0.01 0.00 -0.00 -0.00 59 1 -0.03 0.01 -0.01 0.09 -0.01 0.01 -0.00 -0.00 -0.00 60 1 -0.00 0.00 -0.00 -0.57 0.11 0.01 -0.00 0.00 0.00 76 77 78 A A A Frequencies -- 984.8898 989.5054 994.7857 Red. masses -- 4.2702 1.3975 1.3853 Frc consts -- 2.4405 0.8062 0.8077 IR Inten -- 145.9959 3.2159 0.8134 Atom AN X Y Z X Y Z X Y Z 1 15 -0.02 -0.00 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 8 -0.13 -0.06 0.06 -0.01 -0.00 0.01 -0.00 -0.00 0.00 3 6 0.25 0.14 -0.11 0.02 0.01 -0.01 0.01 0.00 -0.00 4 6 -0.11 -0.20 0.15 -0.01 -0.01 0.01 -0.00 -0.01 0.01 5 6 0.05 0.05 -0.06 0.00 0.01 -0.00 0.00 0.00 -0.00 6 8 -0.01 0.04 -0.12 -0.00 0.00 -0.01 -0.00 0.00 -0.00 7 8 -0.02 0.05 0.11 -0.00 0.00 0.01 -0.00 0.00 0.00 8 6 -0.01 0.04 0.09 -0.00 0.00 0.01 -0.00 0.00 0.00 9 6 0.01 -0.06 -0.09 0.00 -0.00 -0.01 0.00 -0.00 -0.00 10 1 0.00 -0.06 -0.11 0.00 -0.01 -0.01 0.00 -0.00 -0.00 11 1 0.02 -0.05 -0.10 0.00 -0.01 -0.01 0.00 -0.00 -0.00 12 1 0.01 -0.07 -0.15 0.00 -0.00 -0.01 0.00 -0.00 -0.01 13 1 -0.00 0.05 0.10 -0.00 0.00 0.01 -0.00 0.00 0.00 14 1 -0.02 0.06 0.10 -0.00 0.00 0.01 -0.00 0.00 0.00 15 1 0.65 -0.04 -0.19 0.06 0.00 -0.02 0.02 -0.00 -0.01 16 1 0.16 0.13 -0.11 0.01 0.01 -0.01 0.01 0.00 -0.00 17 6 0.06 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 18 6 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 19 6 0.01 0.02 -0.03 0.00 0.00 -0.00 0.00 0.00 0.00 20 6 0.01 0.02 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.01 21 6 -0.09 -0.02 0.04 -0.01 -0.00 0.00 -0.00 0.00 0.01 22 6 -0.01 -0.04 0.03 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 23 1 0.03 -0.02 0.05 0.00 -0.00 0.00 0.01 0.02 0.02 24 1 -0.14 0.03 -0.01 -0.01 0.00 0.00 -0.01 -0.03 -0.03 25 1 0.04 0.06 -0.09 0.00 0.00 -0.01 0.01 0.02 0.02 26 1 0.03 0.05 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 27 1 -0.03 0.02 -0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.01 28 6 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 29 6 0.01 0.02 0.01 -0.07 -0.06 -0.00 -0.00 -0.00 -0.00 30 6 -0.01 -0.01 0.00 0.07 0.05 0.00 0.00 0.00 0.00 31 6 -0.00 -0.01 0.00 0.01 0.01 0.00 -0.00 0.00 -0.00 32 6 0.02 0.01 0.00 -0.07 -0.06 -0.00 -0.00 -0.00 -0.00 33 6 -0.01 -0.01 -0.01 0.07 0.06 0.00 0.00 0.00 0.00 34 1 0.07 0.04 -0.01 -0.39 -0.32 -0.01 -0.01 -0.01 0.00 35 1 -0.09 -0.08 0.00 0.39 0.33 0.00 0.01 0.01 0.00 36 1 0.04 0.02 0.00 -0.05 -0.05 -0.00 -0.00 0.00 -0.00 37 1 0.08 0.05 0.00 -0.33 -0.27 -0.01 -0.01 -0.01 -0.00 38 1 -0.08 -0.07 0.03 0.37 0.31 -0.01 0.02 0.01 -0.00 39 6 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 40 6 -0.02 -0.00 0.01 -0.00 -0.00 0.00 -0.02 0.04 -0.08 41 6 -0.00 0.02 -0.00 -0.00 0.00 -0.00 0.01 -0.02 0.05 42 6 0.01 0.02 0.00 0.00 0.00 0.00 0.01 -0.01 0.03 43 6 0.02 -0.01 0.00 0.00 -0.00 0.00 -0.02 0.04 -0.10 44 6 0.02 -0.02 -0.02 0.00 -0.00 -0.01 0.02 -0.04 0.09 45 1 0.04 -0.04 0.02 0.00 -0.01 0.02 -0.11 0.21 -0.48 46 1 0.01 0.03 -0.05 -0.00 0.01 -0.02 0.12 -0.23 0.52 47 1 0.01 0.02 0.01 0.00 0.01 -0.00 -0.04 0.08 -0.19 48 1 0.01 0.00 0.05 0.00 -0.01 0.02 -0.06 0.11 -0.24 49 1 -0.03 0.02 -0.03 -0.01 0.01 -0.01 0.10 -0.20 0.42 50 6 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 51 6 0.01 0.01 0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 52 6 -0.02 -0.01 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 53 6 0.00 -0.00 -0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 54 6 0.01 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 55 6 -0.02 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 56 1 0.07 -0.03 -0.02 -0.06 0.01 -0.01 0.01 -0.01 -0.00 57 1 -0.06 0.02 0.02 0.09 -0.01 0.00 -0.00 0.00 0.00 58 1 -0.02 -0.01 -0.01 -0.03 0.00 0.00 -0.01 0.00 -0.00 59 1 0.08 -0.02 -0.00 -0.05 0.01 -0.00 0.01 -0.00 0.00 60 1 -0.05 0.03 -0.00 0.08 -0.02 -0.00 -0.00 0.00 0.00 79 80 81 A A A Frequencies -- 998.3670 1002.6230 1006.8811 Red. masses -- 1.2985 1.3917 1.3126 Frc consts -- 0.7625 0.8243 0.7840 IR Inten -- 0.2288 0.3125 0.0501 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 2 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 6 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 6 -0.01 0.00 -0.00 -0.01 0.02 -0.01 -0.00 0.00 -0.00 5 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 6 8 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 7 8 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 8 6 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 9 6 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 10 1 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 0.00 11 1 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 0.00 0.00 12 1 0.00 0.00 -0.00 -0.00 0.01 0.02 -0.00 0.00 0.00 13 1 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 14 1 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 15 1 0.05 0.02 -0.03 0.02 0.04 -0.02 0.01 0.01 -0.01 16 1 0.01 -0.02 -0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 17 6 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 18 6 -0.00 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 -0.00 19 6 0.01 0.06 0.06 -0.00 -0.00 -0.01 0.00 0.00 -0.00 20 6 -0.02 -0.06 -0.07 0.00 0.00 0.00 -0.00 0.00 0.00 21 6 0.01 0.05 0.06 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 22 6 -0.01 -0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 23 1 0.05 0.17 0.20 -0.00 -0.01 -0.02 -0.00 -0.00 -0.00 24 1 -0.08 -0.33 -0.37 0.00 0.02 0.02 0.00 0.00 0.00 25 1 0.09 0.35 0.42 -0.00 -0.02 -0.02 -0.00 -0.00 0.00 26 1 -0.08 -0.32 -0.38 0.00 0.02 0.02 -0.00 -0.00 -0.00 27 1 0.05 0.17 0.21 -0.01 -0.02 -0.02 0.00 0.00 -0.00 28 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 29 6 -0.00 -0.00 0.00 -0.01 -0.02 -0.00 -0.04 -0.03 -0.00 30 6 0.00 0.00 0.00 0.02 0.02 0.00 0.07 0.06 0.00 31 6 -0.00 -0.00 -0.00 -0.02 -0.01 -0.00 -0.07 -0.06 -0.00 32 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.06 0.05 0.00 33 6 0.00 0.00 -0.00 0.01 0.00 0.01 -0.03 -0.02 0.00 34 1 -0.00 -0.00 -0.00 -0.02 -0.03 0.01 0.19 0.16 0.01 35 1 -0.00 -0.00 -0.00 -0.03 -0.03 -0.00 -0.35 -0.28 -0.01 36 1 0.01 0.00 -0.00 0.09 0.08 -0.01 0.42 0.34 0.00 37 1 -0.01 -0.01 0.00 -0.12 -0.10 -0.00 -0.40 -0.32 -0.01 38 1 0.00 0.00 0.00 0.08 0.06 -0.00 0.23 0.19 -0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 40 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 41 6 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.01 42 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.01 0.01 43 6 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 44 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 45 1 0.01 -0.01 0.03 0.00 -0.00 0.01 -0.00 0.01 -0.02 46 1 -0.01 0.02 -0.03 -0.01 0.01 -0.03 0.01 -0.02 0.04 47 1 0.00 -0.01 0.02 0.01 -0.02 0.04 -0.02 0.02 -0.06 48 1 -0.00 -0.00 -0.00 -0.01 0.02 -0.04 0.01 -0.03 0.07 49 1 -0.00 0.01 -0.02 0.01 -0.01 0.02 -0.01 0.02 -0.05 50 6 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 51 6 0.00 -0.00 -0.00 0.09 -0.03 -0.02 -0.02 0.01 0.01 52 6 -0.01 0.00 0.00 -0.11 0.02 -0.00 0.02 -0.00 -0.00 53 6 0.00 -0.00 0.00 0.06 -0.01 0.02 -0.02 0.00 -0.01 54 6 0.00 -0.00 0.00 0.02 -0.01 -0.00 0.01 -0.00 0.00 55 6 -0.00 0.00 -0.00 -0.06 0.03 -0.01 0.00 -0.01 0.00 56 1 0.03 -0.00 -0.00 0.37 -0.06 -0.01 -0.01 -0.00 0.00 57 1 -0.02 0.00 0.00 -0.11 0.02 -0.00 -0.06 0.01 0.00 58 1 -0.01 0.00 0.00 -0.34 0.05 0.03 0.12 -0.02 -0.01 59 1 0.03 -0.00 -0.00 0.59 -0.09 -0.01 -0.14 0.02 0.00 60 1 -0.03 0.00 -0.00 -0.52 0.08 -0.01 0.10 -0.01 0.00 82 83 84 A A A Frequencies -- 1008.5108 1012.5036 1016.1628 Red. masses -- 1.3179 2.1083 2.2384 Frc consts -- 0.7897 1.2734 1.3618 IR Inten -- 0.0165 27.7630 0.8055 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 2 8 -0.00 -0.00 -0.00 -0.02 -0.03 -0.02 0.00 0.00 0.00 3 6 -0.00 0.00 0.00 0.05 -0.00 0.01 -0.00 0.01 0.01 4 6 0.00 0.00 -0.00 -0.10 0.10 0.00 0.01 -0.01 -0.01 5 6 -0.00 -0.00 -0.00 0.06 0.04 0.06 -0.01 -0.01 -0.01 6 8 0.00 0.00 -0.00 -0.01 -0.04 0.07 0.00 0.00 -0.01 7 8 0.00 -0.00 0.00 -0.00 -0.02 -0.08 0.00 0.00 0.01 8 6 -0.00 0.00 0.00 0.01 -0.09 -0.08 -0.00 0.02 0.02 9 6 0.00 -0.00 -0.00 -0.01 0.07 0.08 0.00 -0.02 -0.02 10 1 -0.00 0.00 -0.00 0.01 0.01 0.09 -0.01 0.00 -0.02 11 1 0.00 0.00 -0.00 -0.02 0.01 0.09 0.01 0.00 -0.02 12 1 0.00 -0.00 -0.00 -0.02 0.09 0.22 0.00 -0.02 -0.06 13 1 -0.00 0.00 0.00 0.01 -0.16 -0.13 -0.00 0.04 0.03 14 1 -0.00 0.00 0.00 0.03 -0.16 -0.12 -0.01 0.04 0.03 15 1 -0.02 -0.01 0.01 0.52 0.44 -0.25 -0.07 -0.07 0.02 16 1 -0.00 0.00 0.00 0.11 -0.17 -0.07 -0.01 0.04 0.03 17 6 -0.00 0.00 0.00 0.02 -0.04 -0.01 -0.00 0.00 -0.00 18 6 -0.00 -0.00 -0.00 0.05 0.03 -0.02 -0.01 -0.00 0.01 19 6 0.00 0.00 0.00 -0.00 0.02 -0.02 -0.00 -0.00 0.00 20 6 0.00 -0.00 -0.00 -0.05 0.02 -0.01 0.01 -0.00 0.00 21 6 0.00 0.00 0.00 -0.03 -0.01 0.01 0.00 0.00 -0.00 22 6 -0.00 0.00 -0.00 0.01 -0.03 0.04 -0.00 0.01 -0.01 23 1 0.00 0.00 -0.00 -0.00 -0.06 0.00 -0.00 0.00 -0.01 24 1 -0.00 -0.00 -0.00 -0.02 -0.00 0.03 0.00 0.01 0.00 25 1 0.01 0.00 0.01 -0.05 0.01 -0.01 0.01 -0.01 -0.00 26 1 -0.00 -0.01 -0.01 -0.01 0.04 -0.00 0.00 -0.00 0.01 27 1 0.00 0.01 0.02 0.03 -0.00 -0.09 -0.01 -0.01 -0.00 28 6 -0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 -0.03 30 6 -0.01 -0.01 -0.00 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 31 6 0.01 0.01 0.00 0.01 0.01 -0.00 -0.03 0.04 -0.02 32 6 -0.01 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.01 0.00 33 6 0.00 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 0.05 34 1 -0.02 -0.02 -0.00 -0.03 -0.04 -0.00 -0.04 -0.06 0.05 35 1 0.04 0.03 0.00 0.04 0.03 0.00 0.05 0.04 0.01 36 1 -0.04 -0.04 0.00 -0.04 -0.03 -0.01 -0.07 0.01 -0.03 37 1 0.04 0.04 -0.00 0.04 0.02 0.01 0.03 0.01 -0.00 38 1 -0.03 -0.02 0.00 -0.03 -0.03 0.01 0.02 -0.04 -0.03 39 6 -0.00 0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 40 6 0.03 -0.03 0.06 -0.03 0.00 0.01 -0.02 0.00 0.00 41 6 -0.02 0.04 -0.09 -0.00 0.01 -0.00 0.00 -0.00 0.00 42 6 0.01 -0.04 0.07 0.02 0.03 0.01 0.01 0.01 0.00 43 6 -0.01 0.02 -0.05 0.01 0.00 -0.00 -0.00 0.00 0.00 44 6 -0.00 0.00 0.02 0.01 -0.03 -0.02 0.00 -0.01 -0.01 45 1 -0.04 0.08 -0.14 0.01 -0.03 -0.03 0.01 -0.02 -0.00 46 1 0.08 -0.14 0.32 0.01 -0.01 0.01 -0.00 0.00 -0.00 47 1 -0.12 0.18 -0.44 0.02 0.04 -0.01 0.01 0.01 0.01 48 1 0.12 -0.23 0.52 0.00 -0.01 0.03 -0.00 0.00 -0.01 49 1 -0.08 0.19 -0.42 -0.04 0.01 -0.01 -0.01 -0.00 0.02 50 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 51 6 0.01 -0.01 -0.00 -0.00 0.03 0.02 -0.04 -0.13 -0.09 52 6 -0.01 0.01 -0.00 0.02 -0.01 -0.00 0.04 0.01 -0.00 53 6 0.01 -0.00 0.01 -0.03 0.01 -0.02 -0.06 -0.01 0.16 54 6 0.00 -0.00 -0.00 0.04 0.00 0.01 0.09 -0.02 -0.00 55 6 -0.00 0.01 -0.00 -0.03 -0.02 0.01 -0.05 0.16 -0.07 56 1 0.03 0.00 -0.00 0.16 -0.07 -0.02 0.55 0.05 -0.05 57 1 -0.00 -0.00 0.00 -0.21 0.04 0.01 -0.50 0.07 0.01 58 1 -0.03 0.00 0.01 0.18 -0.04 -0.02 0.36 -0.08 0.16 59 1 0.06 -0.01 -0.00 -0.14 0.01 -0.01 -0.27 0.05 -0.00 60 1 -0.06 0.00 0.00 0.07 0.02 0.00 0.08 -0.17 -0.07 85 86 87 A A A Frequencies -- 1017.8643 1019.8091 1020.7154 Red. masses -- 6.0071 5.1998 5.1623 Frc consts -- 3.6668 3.1862 3.1688 IR Inten -- 2.1613 2.1667 1.8474 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 2 8 0.00 0.01 0.00 -0.03 -0.02 0.01 -0.01 -0.01 -0.01 3 6 -0.01 -0.00 -0.00 0.02 0.02 -0.00 0.05 -0.01 0.02 4 6 0.01 -0.02 0.00 -0.01 -0.00 0.01 -0.03 0.02 -0.01 5 6 -0.01 -0.00 -0.01 0.01 0.01 0.00 0.02 0.01 0.01 6 8 0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 0.02 7 8 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 8 6 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.02 -0.01 9 6 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.01 0.02 10 1 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.02 11 1 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.02 12 1 0.00 -0.01 -0.02 0.00 0.00 0.01 -0.00 0.01 0.03 13 1 -0.00 0.02 0.02 0.00 -0.01 -0.00 0.00 -0.03 -0.02 14 1 -0.00 0.02 0.02 0.00 -0.01 -0.00 0.01 -0.03 -0.02 15 1 -0.07 -0.07 0.03 0.06 0.01 -0.02 0.14 0.13 -0.08 16 1 -0.01 0.02 0.01 0.02 0.01 -0.01 0.04 -0.05 -0.01 17 6 -0.00 0.01 0.00 0.01 -0.00 -0.00 0.01 -0.01 -0.00 18 6 -0.02 -0.01 0.01 0.06 0.02 -0.03 -0.27 -0.11 0.15 19 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.04 -0.03 20 6 0.02 -0.01 0.00 -0.06 0.03 -0.01 0.30 -0.15 0.06 21 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.04 -0.01 0.02 22 6 -0.00 0.02 -0.01 0.01 -0.06 0.05 -0.02 0.26 -0.21 23 1 -0.00 0.02 -0.01 0.01 -0.07 0.04 -0.01 0.25 -0.24 24 1 0.00 0.00 -0.00 -0.01 0.00 0.01 -0.03 -0.00 0.01 25 1 0.02 -0.01 0.01 -0.06 0.04 -0.03 0.31 -0.15 0.08 26 1 -0.00 -0.01 -0.01 0.02 0.01 0.01 -0.04 0.02 -0.02 27 1 -0.01 0.00 0.03 0.05 0.01 -0.06 -0.26 -0.14 0.17 28 6 0.01 -0.01 0.01 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 29 6 0.18 -0.22 -0.20 0.00 -0.01 -0.00 -0.03 0.03 0.03 30 6 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 31 6 -0.20 0.26 -0.15 -0.00 0.01 -0.01 0.03 -0.03 0.02 32 6 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.01 -0.00 33 6 0.03 -0.03 0.35 0.01 0.01 0.01 0.00 0.01 -0.05 34 1 0.01 -0.04 0.36 -0.06 -0.07 0.01 -0.05 -0.05 -0.05 35 1 0.03 0.01 0.04 0.05 0.03 0.00 0.04 0.03 -0.00 36 1 -0.24 0.25 -0.15 -0.03 -0.01 -0.01 0.01 -0.05 0.02 37 1 0.04 -0.01 -0.02 0.02 0.00 0.00 0.01 0.01 0.01 38 1 0.18 -0.24 -0.21 0.01 -0.01 -0.00 -0.03 0.02 0.03 39 6 -0.00 0.00 -0.01 0.03 0.03 0.01 0.00 0.00 -0.00 40 6 -0.03 -0.00 0.02 0.33 -0.03 -0.11 0.04 -0.00 -0.02 41 6 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.01 42 6 0.02 0.02 0.01 -0.23 -0.25 -0.07 -0.03 -0.03 -0.01 43 6 0.00 -0.00 0.00 0.01 -0.00 0.01 0.00 -0.00 0.00 44 6 0.01 -0.02 -0.02 -0.11 0.28 0.14 -0.01 0.03 0.02 45 1 0.01 -0.04 0.01 -0.14 0.26 0.19 -0.02 0.03 0.02 46 1 -0.00 0.00 -0.02 -0.02 0.05 -0.04 0.00 0.01 -0.01 47 1 0.02 0.02 0.00 -0.23 -0.28 0.00 -0.03 -0.04 0.01 48 1 0.00 -0.01 0.02 -0.02 0.01 -0.08 -0.01 0.01 -0.03 49 1 -0.04 0.02 -0.04 0.36 -0.09 -0.03 0.05 -0.02 0.02 50 6 0.00 -0.00 0.01 0.00 0.00 0.01 0.01 -0.00 0.01 51 6 0.03 0.13 0.09 0.00 0.03 0.02 0.01 0.06 0.04 52 6 -0.00 -0.01 0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 53 6 -0.01 0.02 -0.15 -0.03 0.01 -0.04 -0.02 0.01 -0.07 54 6 0.02 0.00 0.01 0.04 -0.01 0.00 0.04 -0.01 0.00 55 6 -0.04 -0.14 0.06 -0.05 -0.03 0.01 -0.05 -0.06 0.02 56 1 0.06 -0.17 0.04 0.25 -0.10 -0.00 0.25 -0.14 0.00 57 1 -0.12 0.02 0.01 -0.25 0.04 0.00 -0.24 0.04 0.01 58 1 0.06 0.01 -0.16 0.15 -0.02 -0.04 0.14 -0.02 -0.07 59 1 0.01 -0.01 -0.00 -0.09 0.01 -0.01 -0.09 0.01 -0.01 60 1 0.00 0.15 0.07 0.05 0.03 0.02 0.06 0.06 0.03 88 89 90 A A A Frequencies -- 1023.2783 1047.3610 1048.1909 Red. masses -- 2.3241 3.2573 3.2415 Frc consts -- 1.4338 2.1052 2.0983 IR Inten -- 4.2683 3.0806 4.1031 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 0.00 0.00 -0.01 -0.02 0.01 0.01 -0.01 2 8 0.01 0.01 0.00 -0.01 0.01 0.01 0.01 0.01 0.00 3 6 -0.04 0.00 0.01 0.00 -0.00 -0.02 -0.00 -0.01 -0.01 4 6 0.05 -0.02 -0.02 -0.00 -0.01 0.02 0.01 -0.00 0.01 5 6 -0.03 -0.01 -0.01 -0.00 0.01 -0.00 -0.01 0.01 -0.00 6 8 0.01 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 7 8 0.00 -0.01 0.02 -0.00 0.03 -0.00 -0.00 0.02 -0.00 8 6 -0.01 0.04 0.03 0.01 -0.04 -0.01 0.00 -0.03 -0.01 9 6 0.00 -0.03 -0.03 -0.00 0.02 0.02 -0.00 0.01 0.01 10 1 -0.01 -0.00 -0.04 0.01 -0.01 0.02 0.00 -0.00 0.01 11 1 0.01 -0.00 -0.04 -0.01 -0.01 0.02 -0.00 -0.01 0.01 12 1 0.01 -0.03 -0.09 -0.00 0.02 0.06 -0.00 0.01 0.04 13 1 -0.00 0.07 0.05 0.00 -0.05 -0.03 0.00 -0.04 -0.02 14 1 -0.01 0.07 0.05 0.01 -0.05 -0.03 0.01 -0.04 -0.02 15 1 -0.24 -0.18 0.10 0.01 -0.03 0.02 -0.04 -0.04 0.03 16 1 -0.05 0.07 0.04 -0.01 -0.02 -0.03 -0.00 -0.01 -0.01 17 6 -0.01 0.01 0.00 0.01 0.00 0.01 -0.00 0.00 0.00 18 6 0.04 0.01 -0.03 -0.00 -0.02 0.01 -0.00 0.00 -0.01 19 6 0.00 -0.02 0.02 0.01 0.03 -0.02 -0.00 -0.01 0.01 20 6 -0.05 0.02 -0.01 -0.02 0.01 -0.01 0.01 -0.00 0.00 21 6 0.02 0.01 -0.01 -0.03 -0.02 0.02 0.01 0.01 -0.01 22 6 0.00 -0.04 0.03 0.01 0.00 -0.01 -0.00 -0.00 0.00 23 1 -0.01 -0.04 0.04 0.08 0.01 -0.01 -0.02 0.00 0.01 24 1 0.02 0.01 -0.01 0.01 -0.07 0.06 -0.01 0.02 -0.02 25 1 -0.05 0.02 -0.01 -0.02 0.02 -0.01 0.01 -0.00 0.00 26 1 0.00 -0.02 0.01 0.09 0.02 -0.04 -0.03 -0.01 0.01 27 1 0.05 0.03 -0.01 0.03 -0.05 0.05 -0.01 0.03 -0.01 28 6 -0.00 0.00 -0.00 -0.01 0.02 -0.01 0.02 -0.02 0.01 29 6 -0.04 0.05 0.04 0.00 0.00 -0.02 -0.00 0.00 0.03 30 6 -0.00 -0.00 0.00 -0.00 0.00 0.05 0.01 -0.01 -0.06 31 6 0.05 -0.05 0.03 0.01 -0.01 0.00 -0.02 0.02 -0.01 32 6 -0.01 -0.01 -0.00 0.02 -0.02 -0.04 -0.03 0.03 0.05 33 6 0.01 0.02 -0.08 -0.01 0.01 0.02 0.01 -0.01 -0.02 34 1 -0.08 -0.08 -0.08 -0.03 0.04 0.02 0.06 -0.09 -0.02 35 1 0.06 0.06 -0.01 -0.01 0.01 -0.10 0.01 -0.01 0.13 36 1 0.02 -0.09 0.03 0.02 -0.02 -0.01 -0.02 0.02 -0.02 37 1 0.01 0.01 0.00 -0.04 0.05 0.06 0.07 -0.09 -0.07 38 1 -0.04 0.06 0.04 -0.02 0.03 -0.07 0.03 -0.03 0.08 39 6 -0.00 0.00 -0.00 0.03 0.03 0.01 -0.09 -0.10 -0.02 40 6 -0.05 0.00 0.02 -0.02 0.03 0.01 0.04 -0.07 -0.04 41 6 0.00 -0.00 -0.00 0.04 -0.06 -0.04 -0.12 0.18 0.11 42 6 0.03 0.04 0.01 -0.02 -0.02 -0.01 0.06 0.07 0.02 43 6 -0.01 -0.00 0.00 -0.08 0.03 0.03 0.22 -0.08 -0.09 44 6 0.02 -0.04 -0.02 0.03 -0.01 -0.01 -0.08 0.02 0.03 45 1 0.02 -0.04 -0.03 0.11 0.03 -0.01 -0.30 -0.08 0.05 46 1 -0.00 -0.01 0.00 -0.06 0.13 0.07 0.16 -0.38 -0.21 47 1 0.04 0.04 -0.00 -0.02 -0.03 -0.01 0.07 0.08 0.02 48 1 0.00 -0.01 0.01 0.15 -0.02 -0.05 -0.42 0.08 0.13 49 1 -0.06 0.01 -0.01 0.01 0.09 0.06 -0.02 -0.30 -0.12 50 6 0.01 -0.00 0.02 -0.00 -0.01 0.13 -0.00 -0.00 0.05 51 6 0.03 0.10 0.08 -0.01 -0.07 0.03 -0.00 -0.03 0.01 52 6 0.01 0.00 -0.01 0.04 0.24 -0.05 0.01 0.09 -0.01 53 6 -0.04 0.02 -0.13 0.00 0.01 -0.10 0.00 0.01 -0.04 54 6 0.08 -0.02 0.00 -0.04 -0.23 -0.09 -0.01 -0.09 -0.04 55 6 -0.11 -0.10 0.05 0.01 0.07 0.04 0.00 0.03 0.02 56 1 0.54 -0.26 0.03 0.02 0.16 0.26 0.02 0.06 0.12 57 1 -0.47 0.06 0.02 -0.05 -0.44 0.18 -0.03 -0.17 0.07 58 1 0.23 -0.02 -0.14 -0.00 0.01 -0.12 -0.00 0.02 -0.05 59 1 -0.08 0.02 -0.01 0.05 0.38 0.24 0.02 0.15 0.11 60 1 0.02 0.12 0.08 -0.01 -0.22 0.24 -0.02 -0.08 0.08 91 92 93 A A A Frequencies -- 1049.1415 1049.3948 1051.9459 Red. masses -- 2.7571 2.4555 2.5673 Frc consts -- 1.7880 1.5932 1.6739 IR Inten -- 16.6878 31.2847 41.6275 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.00 -0.00 2 8 -0.01 -0.01 -0.00 -0.01 -0.02 -0.01 0.01 -0.01 -0.02 3 6 0.01 0.02 0.04 0.02 0.02 0.05 -0.04 0.02 0.07 4 6 -0.02 0.02 -0.04 -0.04 0.03 -0.05 -0.03 0.05 -0.07 5 6 0.02 -0.02 0.01 0.03 -0.02 0.01 0.03 -0.04 0.01 6 8 -0.00 -0.01 0.02 -0.01 -0.02 0.04 -0.01 -0.02 0.05 7 8 0.00 -0.05 0.00 0.00 -0.08 -0.00 0.01 -0.12 -0.00 8 6 -0.01 0.08 0.02 -0.01 0.11 0.03 -0.02 0.18 0.05 9 6 0.00 -0.03 -0.03 0.01 -0.04 -0.04 0.01 -0.07 -0.07 10 1 -0.01 0.02 -0.04 -0.02 0.03 -0.05 -0.03 0.03 -0.08 11 1 0.01 0.02 -0.04 0.02 0.03 -0.05 0.03 0.04 -0.08 12 1 0.01 -0.04 -0.12 0.01 -0.06 -0.16 0.02 -0.09 -0.25 13 1 -0.00 0.11 0.06 -0.00 0.15 0.08 -0.01 0.24 0.12 14 1 -0.02 0.11 0.06 -0.03 0.15 0.07 -0.05 0.24 0.12 15 1 0.14 0.15 -0.10 0.25 0.23 -0.16 0.20 0.27 -0.15 16 1 0.04 -0.02 0.02 0.06 -0.03 0.03 -0.03 0.02 0.06 17 6 -0.01 -0.01 -0.01 -0.02 -0.01 -0.02 -0.01 -0.02 -0.01 18 6 0.00 0.04 -0.03 0.01 0.06 -0.04 0.01 -0.04 0.05 19 6 -0.03 -0.05 0.05 -0.04 -0.08 0.08 0.04 0.09 -0.09 20 6 0.05 -0.03 0.01 0.07 -0.04 0.02 -0.09 0.03 -0.01 21 6 0.05 0.05 -0.05 0.07 0.07 -0.08 -0.06 -0.07 0.08 22 6 -0.03 -0.01 0.02 -0.05 -0.01 0.03 0.05 0.04 -0.03 23 1 -0.18 -0.01 0.02 -0.28 -0.02 0.04 0.27 -0.01 -0.10 24 1 -0.03 0.16 -0.13 -0.05 0.25 -0.20 0.11 -0.28 0.23 25 1 0.05 -0.03 0.02 0.08 -0.05 0.03 -0.11 0.01 0.01 26 1 -0.20 -0.05 0.08 -0.30 -0.07 0.12 0.30 0.09 -0.12 27 1 -0.08 0.13 -0.11 -0.13 0.20 -0.18 0.16 -0.28 0.13 28 6 -0.05 0.06 -0.04 0.02 -0.03 0.02 -0.00 0.00 -0.00 29 6 0.01 -0.00 -0.08 -0.00 0.00 0.05 0.00 0.00 0.01 30 6 -0.03 0.03 0.20 0.02 -0.02 -0.10 0.00 -0.00 -0.01 31 6 0.05 -0.06 0.03 -0.03 0.04 -0.02 -0.00 0.01 -0.00 32 6 0.08 -0.09 -0.16 -0.04 0.05 0.09 -0.00 0.00 0.01 33 6 -0.04 0.05 0.06 0.02 -0.03 -0.03 0.00 -0.00 -0.00 34 1 -0.19 0.23 0.08 0.12 -0.14 -0.04 0.02 -0.02 -0.00 35 1 -0.02 0.04 -0.41 0.02 -0.02 0.23 0.01 -0.00 0.02 36 1 0.05 -0.07 0.04 -0.03 0.04 -0.03 -0.00 0.00 -0.01 37 1 -0.20 0.27 0.24 0.12 -0.16 -0.13 0.02 -0.02 -0.01 38 1 -0.10 0.09 -0.27 0.05 -0.06 0.15 -0.00 -0.02 0.02 39 6 -0.02 -0.02 -0.01 0.01 0.02 0.01 -0.01 -0.01 -0.00 40 6 0.01 -0.02 -0.01 -0.00 0.01 0.01 0.01 -0.01 -0.00 41 6 -0.03 0.04 0.03 0.02 -0.03 -0.02 -0.01 0.01 0.01 42 6 0.01 0.01 0.00 -0.01 -0.01 -0.00 0.01 0.01 0.00 43 6 0.05 -0.02 -0.02 -0.04 0.02 0.02 0.02 -0.01 -0.01 44 6 -0.02 0.01 0.01 0.01 -0.00 -0.01 -0.01 0.00 0.00 45 1 -0.07 -0.01 0.00 0.05 0.01 -0.00 -0.04 -0.01 0.00 46 1 0.04 -0.09 -0.05 -0.03 0.08 0.04 0.02 -0.04 -0.02 47 1 0.02 0.02 0.00 -0.02 -0.01 -0.00 0.00 0.01 0.01 48 1 -0.10 0.02 0.03 0.08 -0.02 -0.03 -0.05 0.00 0.01 49 1 -0.01 -0.07 -0.04 0.01 0.05 0.03 0.00 -0.03 -0.01 50 6 -0.01 -0.00 0.02 -0.00 -0.00 0.02 -0.00 0.00 0.01 51 6 0.00 0.00 0.00 -0.00 -0.02 0.01 -0.00 -0.00 0.00 52 6 0.00 0.01 -0.01 0.01 0.05 -0.01 0.00 0.01 -0.00 53 6 0.00 -0.00 -0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 54 6 -0.01 -0.01 -0.00 -0.01 -0.05 -0.02 -0.01 -0.01 -0.00 55 6 0.01 0.00 -0.00 0.01 0.01 0.01 0.01 -0.00 0.00 56 1 -0.04 0.00 -0.02 -0.07 0.05 0.06 -0.08 0.01 -0.00 57 1 0.02 -0.02 0.00 0.02 -0.10 0.04 0.04 -0.03 0.01 58 1 -0.01 -0.01 -0.00 -0.01 0.01 -0.03 -0.01 0.00 -0.01 59 1 0.01 0.01 -0.01 0.01 0.08 0.06 0.01 0.02 0.01 60 1 -0.01 0.00 0.01 -0.00 -0.05 0.06 -0.00 -0.01 0.01 94 95 96 A A A Frequencies -- 1096.1297 1101.5614 1102.5464 Red. masses -- 2.6192 1.6961 1.9418 Frc consts -- 1.8541 1.2126 1.3907 IR Inten -- 29.5417 0.5441 16.9700 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 -0.03 0.00 -0.00 -0.01 -0.00 -0.01 -0.01 2 8 -0.01 0.01 0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.00 3 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.04 0.02 4 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.03 5 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 6 8 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 7 8 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.03 0.01 8 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.00 9 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 10 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 11 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 12 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.01 13 1 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 14 1 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.01 15 1 -0.01 -0.03 0.00 0.02 -0.01 -0.01 0.08 -0.09 -0.08 16 1 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.04 0.04 0.03 17 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.02 0.01 18 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.06 -0.01 -0.00 19 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.03 -0.02 20 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.03 0.03 21 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.05 0.01 -0.02 22 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.04 0.04 -0.02 23 1 -0.01 0.00 0.00 -0.01 0.00 -0.00 -0.23 0.05 -0.00 24 1 0.00 -0.00 -0.00 0.01 -0.01 0.00 0.12 -0.08 0.04 25 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.13 -0.19 0.19 26 1 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.12 0.04 -0.00 27 1 0.01 -0.01 0.00 0.01 -0.01 0.00 0.18 -0.17 0.08 28 6 -0.01 0.02 -0.04 -0.02 0.03 0.04 -0.01 0.01 0.01 29 6 -0.02 0.03 0.01 0.06 -0.08 0.01 0.01 -0.01 0.00 30 6 0.01 -0.02 0.03 -0.01 0.02 -0.07 -0.00 0.00 -0.01 31 6 -0.00 0.00 -0.03 -0.03 0.03 0.07 -0.01 0.01 0.01 32 6 -0.01 0.01 0.02 0.05 -0.06 -0.02 0.01 -0.01 -0.00 33 6 0.02 -0.02 0.02 -0.04 0.05 -0.08 -0.01 0.01 -0.01 34 1 0.11 -0.11 0.01 -0.22 0.27 -0.06 -0.03 0.04 -0.01 35 1 -0.01 0.01 0.02 0.14 -0.18 0.17 0.02 -0.04 0.03 36 1 0.03 -0.04 -0.16 -0.14 0.16 0.46 -0.02 0.03 0.07 37 1 0.09 -0.11 0.02 -0.12 0.14 -0.06 -0.02 0.02 -0.01 38 1 -0.04 0.05 -0.02 0.20 -0.23 0.27 0.03 -0.04 0.05 39 6 0.01 0.00 0.00 0.04 -0.00 -0.01 0.08 0.14 0.05 40 6 -0.01 -0.01 -0.00 -0.04 -0.03 -0.00 0.08 0.02 -0.01 41 6 -0.00 0.01 0.00 -0.01 0.03 0.01 -0.02 -0.09 -0.04 42 6 0.01 -0.00 -0.00 0.03 -0.02 -0.02 -0.00 0.07 0.03 43 6 -0.01 -0.00 0.00 -0.04 -0.01 0.01 0.01 -0.03 -0.01 44 6 0.00 0.01 0.00 0.01 0.05 0.02 -0.05 -0.06 -0.02 45 1 0.03 0.02 0.01 0.12 0.10 0.02 -0.42 -0.22 0.01 46 1 -0.02 -0.03 -0.01 -0.07 -0.13 -0.04 0.01 -0.08 -0.04 47 1 0.05 -0.03 -0.03 0.20 -0.14 -0.11 -0.25 0.26 0.17 48 1 0.02 0.01 0.00 0.06 0.06 0.01 -0.35 -0.23 -0.02 49 1 -0.02 -0.05 -0.01 -0.09 -0.20 -0.07 0.10 0.05 0.01 50 6 -0.00 -0.04 0.31 -0.01 -0.02 0.02 -0.01 -0.01 0.00 51 6 0.00 0.06 0.01 0.00 0.01 0.04 0.00 0.01 0.03 52 6 0.01 0.04 -0.10 0.00 0.03 -0.03 0.00 0.02 -0.02 53 6 -0.00 -0.02 0.10 -0.00 -0.03 0.00 -0.00 -0.02 -0.00 54 6 -0.01 -0.00 -0.08 0.00 0.02 0.02 -0.00 0.01 0.01 55 6 -0.00 -0.04 -0.05 0.01 0.02 -0.04 0.00 0.01 -0.02 56 1 -0.08 -0.20 -0.43 -0.00 -0.04 -0.16 -0.02 -0.01 -0.10 57 1 0.06 0.18 -0.34 -0.00 -0.02 0.07 0.01 -0.01 0.05 58 1 -0.02 -0.12 0.10 -0.03 -0.20 -0.01 -0.02 -0.13 -0.01 59 1 -0.05 -0.11 -0.47 -0.00 -0.01 -0.12 -0.00 -0.00 -0.06 60 1 0.07 0.24 -0.25 -0.00 -0.03 0.12 -0.01 -0.03 0.09 97 98 99 A A A Frequencies -- 1102.9419 1104.9091 1109.5275 Red. masses -- 1.9629 1.8409 1.7720 Frc consts -- 1.4069 1.3242 1.2853 IR Inten -- 16.2060 17.1674 10.2369 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 -0.01 0.00 0.01 0.01 -0.01 -0.00 -0.01 -0.01 2 8 -0.00 0.01 -0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 3 6 -0.01 -0.04 -0.01 -0.01 -0.03 -0.01 0.00 -0.00 -0.00 4 6 -0.00 0.03 0.02 0.00 0.02 0.02 -0.01 -0.00 0.00 5 6 0.01 -0.01 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.00 6 8 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 7 8 0.00 -0.01 -0.00 0.00 -0.02 -0.01 -0.00 0.00 0.00 8 6 -0.00 0.01 0.00 -0.00 0.01 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 1 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 11 1 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 12 1 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 13 1 0.00 0.02 0.01 0.00 0.01 0.00 -0.00 0.01 0.00 14 1 -0.00 0.02 0.01 -0.00 0.01 0.00 -0.00 0.01 0.00 15 1 -0.07 0.11 0.06 -0.06 0.05 0.05 0.03 0.03 -0.01 16 1 -0.05 -0.04 -0.02 -0.05 -0.05 -0.02 -0.01 -0.02 -0.01 17 6 0.04 0.02 -0.02 0.02 0.01 -0.01 0.00 0.00 -0.00 18 6 -0.09 0.01 0.00 -0.05 0.01 0.00 -0.00 0.00 -0.00 19 6 0.02 -0.04 0.03 0.01 -0.03 0.02 0.00 -0.00 0.00 20 6 0.04 0.04 -0.04 0.02 0.02 -0.02 0.00 0.00 -0.00 21 6 -0.07 -0.01 0.02 -0.04 -0.00 0.01 -0.00 -0.00 0.00 22 6 0.06 -0.06 0.03 0.04 -0.03 0.02 0.00 -0.00 0.00 23 1 0.34 -0.08 -0.00 0.20 -0.04 0.00 0.02 -0.00 0.00 24 1 -0.18 0.12 -0.07 -0.11 0.07 -0.04 -0.01 0.01 -0.00 25 1 0.20 0.28 -0.28 0.12 0.16 -0.17 0.01 0.01 -0.01 26 1 0.19 -0.06 0.00 0.11 -0.03 0.00 0.00 -0.00 0.00 27 1 -0.27 0.26 -0.13 -0.15 0.14 -0.08 -0.01 0.01 -0.01 28 6 -0.00 0.00 -0.01 0.02 -0.02 0.04 0.01 -0.02 0.04 29 6 -0.01 0.01 0.00 0.03 -0.04 -0.01 0.03 -0.03 -0.00 30 6 0.00 -0.00 0.01 -0.01 0.02 -0.04 -0.01 0.02 -0.04 31 6 0.00 -0.00 -0.01 -0.00 0.00 0.04 -0.00 0.00 0.03 32 6 -0.01 0.01 0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.01 33 6 0.01 -0.01 0.01 -0.02 0.03 -0.03 -0.02 0.03 -0.03 34 1 0.05 -0.04 0.01 -0.14 0.16 -0.01 -0.13 0.14 -0.01 35 1 -0.02 0.02 -0.01 0.03 -0.04 0.03 0.03 -0.03 0.02 36 1 0.02 -0.02 -0.07 -0.05 0.06 0.21 -0.05 0.06 0.20 37 1 0.03 -0.03 0.01 -0.09 0.11 -0.03 -0.09 0.11 -0.03 38 1 -0.03 0.03 -0.03 0.06 -0.08 0.06 0.06 -0.08 0.06 39 6 0.13 0.13 0.03 -0.11 -0.05 0.00 0.04 0.04 0.01 40 6 0.01 -0.02 -0.01 0.07 0.06 0.01 0.01 -0.00 -0.00 41 6 -0.03 -0.05 -0.01 0.02 -0.03 -0.02 -0.01 -0.02 -0.01 42 6 0.05 0.04 0.01 -0.07 0.01 0.02 0.01 0.02 0.00 43 6 -0.05 -0.03 -0.00 0.09 0.02 -0.01 -0.01 -0.01 -0.00 44 6 -0.03 0.01 0.01 -0.01 -0.09 -0.04 -0.01 -0.00 0.00 45 1 -0.22 -0.07 0.03 -0.11 -0.13 -0.03 -0.09 -0.03 0.00 46 1 -0.10 -0.25 -0.09 0.16 0.29 0.09 -0.02 -0.06 -0.02 47 1 0.06 0.03 -0.00 -0.34 0.22 0.18 -0.00 0.03 0.01 48 1 -0.23 -0.13 0.00 -0.01 -0.04 -0.02 -0.08 -0.05 0.00 49 1 -0.04 -0.23 -0.10 0.15 0.40 0.16 -0.00 -0.05 -0.03 50 6 -0.00 -0.01 -0.02 -0.00 -0.01 0.04 0.01 0.06 0.07 51 6 0.00 0.00 0.02 0.00 0.01 0.02 -0.01 -0.02 -0.11 52 6 0.00 0.01 -0.01 0.00 0.02 -0.02 -0.00 -0.05 0.03 53 6 -0.00 -0.01 -0.00 -0.00 -0.01 0.01 0.01 0.08 0.02 54 6 0.00 0.01 0.01 0.00 0.00 -0.00 -0.01 -0.06 -0.07 55 6 0.00 0.01 -0.01 0.00 0.00 -0.02 -0.02 -0.06 0.09 56 1 0.00 0.00 -0.04 0.00 -0.04 -0.10 0.03 0.01 0.31 57 1 -0.00 -0.01 0.05 0.00 0.01 -0.01 -0.00 0.09 -0.29 58 1 -0.01 -0.09 -0.01 -0.02 -0.09 0.00 0.09 0.56 0.07 59 1 -0.00 -0.00 -0.03 -0.00 -0.01 -0.09 -0.01 0.01 0.18 60 1 -0.00 -0.04 0.08 -0.00 0.01 0.02 0.03 0.20 -0.44 100 101 102 A A A Frequencies -- 1116.2425 1124.5190 1135.9291 Red. masses -- 3.0082 3.0459 2.3663 Frc consts -- 2.2084 2.2693 1.7989 IR Inten -- 22.7089 39.1706 7.3597 Atom AN X Y Z X Y Z X Y Z 1 15 0.03 -0.04 0.02 0.00 0.01 -0.00 0.00 0.00 0.00 2 8 -0.00 0.01 0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 3 6 -0.01 -0.00 0.02 -0.04 0.07 0.19 -0.02 0.03 0.10 4 6 0.01 -0.01 -0.02 0.01 -0.13 -0.19 0.01 -0.04 -0.10 5 6 0.00 -0.01 -0.01 0.02 -0.07 -0.05 0.00 -0.02 -0.00 6 8 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.05 7 8 -0.00 0.02 0.01 -0.02 0.13 0.09 -0.00 0.07 -0.09 8 6 0.00 -0.01 -0.01 0.01 -0.06 -0.12 0.01 -0.09 0.20 9 6 0.00 -0.00 0.01 0.00 -0.04 0.10 -0.01 0.10 -0.14 10 1 -0.01 0.02 0.02 -0.06 0.23 0.18 0.13 -0.40 -0.23 11 1 -0.00 0.02 0.02 -0.00 0.23 0.18 -0.02 -0.42 -0.26 12 1 0.00 -0.01 -0.02 0.02 -0.08 -0.22 -0.03 0.17 0.44 13 1 -0.00 -0.00 -0.01 0.00 0.01 -0.12 -0.03 -0.04 0.17 14 1 0.00 0.00 -0.01 0.01 0.01 -0.12 0.01 -0.07 0.19 15 1 -0.01 -0.02 -0.02 0.35 -0.08 -0.36 0.15 -0.08 -0.18 16 1 -0.03 -0.00 0.02 -0.02 0.26 0.30 0.01 0.07 0.12 17 6 -0.00 0.01 -0.01 -0.05 0.01 -0.04 -0.03 0.00 -0.02 18 6 -0.02 0.00 0.00 -0.04 0.01 0.01 -0.02 0.01 0.00 19 6 0.00 -0.01 0.01 0.02 -0.03 0.02 0.01 -0.01 0.01 20 6 0.00 0.01 -0.01 -0.00 0.02 -0.02 -0.00 0.01 -0.01 21 6 -0.01 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 22 6 0.01 -0.01 0.01 0.03 -0.01 0.01 0.01 -0.00 0.01 23 1 0.08 -0.02 -0.01 0.23 -0.06 -0.05 0.11 -0.02 -0.03 24 1 -0.02 0.02 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 25 1 0.03 0.05 -0.05 0.07 0.13 -0.12 0.03 0.05 -0.05 26 1 0.04 -0.01 0.00 0.15 -0.04 0.00 0.06 -0.02 -0.00 27 1 -0.04 0.03 -0.02 -0.09 0.03 -0.06 -0.04 0.02 -0.03 28 6 -0.20 0.25 -0.15 0.02 -0.04 0.02 0.00 -0.00 0.00 29 6 -0.01 0.00 0.06 -0.00 0.00 -0.01 -0.00 0.00 -0.00 30 6 0.04 -0.05 0.08 -0.01 0.01 -0.01 -0.00 0.00 -0.00 31 6 -0.05 0.06 -0.03 0.01 -0.01 0.00 0.00 -0.00 0.00 32 6 0.08 -0.09 -0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 33 6 0.01 -0.01 -0.04 0.00 0.00 0.01 0.00 -0.00 0.00 34 1 0.23 -0.29 -0.08 -0.03 0.02 0.01 0.00 0.00 0.00 35 1 0.21 -0.26 0.28 -0.03 0.03 -0.04 -0.01 0.00 -0.00 36 1 -0.06 0.07 0.00 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 37 1 0.25 -0.32 0.05 -0.02 0.04 -0.01 0.00 -0.00 -0.00 38 1 0.16 -0.18 0.40 -0.03 0.02 -0.05 -0.01 0.00 -0.01 39 6 -0.03 -0.02 -0.00 -0.01 -0.02 -0.00 -0.01 -0.01 -0.00 40 6 0.01 0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 41 6 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 42 6 -0.02 0.00 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 43 6 0.02 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 -0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 -0.00 45 1 -0.03 -0.03 -0.02 0.04 0.02 -0.00 0.01 0.01 -0.00 46 1 0.04 0.07 0.02 0.01 0.02 0.01 0.00 0.01 0.00 47 1 -0.08 0.05 0.04 0.02 -0.02 -0.01 0.00 -0.01 -0.00 48 1 -0.00 -0.01 -0.00 0.04 0.03 0.00 0.01 0.01 0.00 49 1 0.03 0.10 0.03 -0.01 -0.00 0.00 -0.00 0.00 0.00 50 6 -0.00 0.01 -0.03 -0.00 0.00 0.01 -0.00 0.00 0.00 51 6 0.00 -0.01 -0.02 0.00 0.00 0.01 -0.00 -0.00 0.00 52 6 -0.00 -0.02 0.02 0.00 0.00 -0.00 0.00 0.00 0.00 53 6 0.00 0.02 -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 0.00 -0.01 0.02 0.00 -0.01 0.00 0.00 -0.00 0.00 56 1 -0.01 0.04 0.12 -0.05 -0.01 -0.02 -0.03 -0.00 -0.01 57 1 0.00 0.01 -0.03 0.01 0.00 -0.01 0.01 -0.01 0.01 58 1 0.02 0.13 0.01 0.00 -0.00 -0.00 0.00 0.01 -0.00 59 1 0.00 0.00 0.08 0.00 -0.00 -0.01 0.00 0.00 0.01 60 1 -0.01 0.02 -0.06 -0.00 0.00 0.00 -0.00 -0.00 0.00 103 104 105 A A A Frequencies -- 1166.3580 1178.5057 1182.6321 Red. masses -- 2.4739 1.5591 1.1403 Frc consts -- 1.9828 1.2758 0.9397 IR Inten -- 379.5498 7.1928 0.9787 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 3 6 -0.02 0.01 0.09 0.00 -0.00 -0.01 -0.00 0.00 -0.00 4 6 0.02 -0.05 -0.02 -0.00 0.01 0.00 -0.00 0.00 0.00 5 6 -0.07 0.26 0.12 0.01 -0.03 -0.01 0.00 -0.01 -0.00 6 8 0.01 -0.02 -0.05 -0.01 0.00 0.00 -0.00 0.00 0.00 7 8 0.01 -0.12 -0.06 -0.05 0.01 0.01 -0.00 0.00 0.00 8 6 0.02 0.05 -0.01 0.17 0.02 0.00 0.00 -0.00 -0.00 9 6 -0.02 -0.01 0.01 -0.12 -0.01 -0.00 -0.00 -0.00 -0.00 10 1 -0.00 0.05 0.07 0.08 0.12 0.38 0.00 0.00 0.01 11 1 0.03 0.02 -0.05 0.13 -0.09 -0.36 0.00 -0.00 -0.00 12 1 0.04 -0.00 -0.01 0.24 0.02 0.00 0.00 0.00 -0.00 13 1 -0.00 -0.07 -0.11 -0.17 0.40 -0.32 -0.00 0.01 -0.00 14 1 -0.01 -0.22 -0.01 -0.12 -0.40 0.31 -0.00 0.00 0.01 15 1 0.24 -0.80 -0.22 -0.03 0.08 0.03 -0.01 0.01 0.01 16 1 0.06 -0.07 0.05 -0.01 0.01 -0.01 0.01 0.00 -0.00 17 6 0.01 -0.03 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 18 6 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 19 6 0.01 0.00 -0.00 -0.00 0.00 0.00 0.05 -0.00 -0.01 20 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.05 0.05 21 6 -0.02 -0.00 0.00 0.00 -0.00 0.00 -0.03 0.04 -0.03 22 6 0.01 0.00 0.00 -0.00 -0.00 0.00 0.02 0.00 -0.01 23 1 0.03 -0.01 -0.02 -0.01 0.00 0.00 0.17 -0.01 -0.03 24 1 -0.03 0.01 -0.00 0.01 -0.01 0.00 -0.26 0.34 -0.23 25 1 0.02 0.02 -0.02 0.00 0.01 -0.01 -0.30 -0.42 0.43 26 1 0.05 -0.00 -0.01 -0.02 0.00 0.00 0.48 -0.03 -0.08 27 1 -0.08 0.10 -0.07 0.01 -0.01 0.01 -0.09 0.13 -0.08 28 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 29 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 30 6 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 1 0.03 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 35 1 -0.01 0.02 -0.03 0.00 -0.01 0.01 0.00 -0.00 0.00 36 1 -0.00 0.01 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 37 1 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 38 1 -0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 39 6 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 40 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 41 6 -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 -0.00 -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 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 46 1 -0.01 -0.02 -0.01 0.00 0.00 0.00 -0.00 -0.01 -0.00 47 1 0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.01 0.01 0.01 48 1 -0.03 -0.01 0.00 0.00 0.00 -0.00 0.02 0.01 -0.00 49 1 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 50 6 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 51 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 52 6 0.00 0.00 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 0.00 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 1 -0.03 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 57 1 0.00 -0.03 0.04 -0.00 0.01 -0.01 -0.00 0.00 -0.00 58 1 0.00 0.03 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 59 1 0.00 0.01 0.04 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 60 1 0.01 0.02 -0.04 -0.00 -0.00 0.01 -0.00 -0.00 0.00 106 107 108 A A A Frequencies -- 1183.9093 1185.2722 1186.6966 Red. masses -- 1.1387 1.1453 1.1367 Frc consts -- 0.9403 0.9480 0.9431 IR Inten -- 0.4322 0.3917 0.2471 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 2 8 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 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 7 8 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 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 12 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 13 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 14 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 15 1 0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 16 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 19 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 20 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 21 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 1 -0.01 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 0.01 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 26 1 -0.01 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 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 29 6 -0.00 0.00 -0.00 -0.01 0.01 -0.02 -0.00 0.00 -0.00 30 6 0.01 -0.01 -0.00 0.03 -0.04 -0.00 0.00 -0.00 -0.00 31 6 -0.00 0.00 0.01 -0.02 0.02 0.07 -0.00 0.00 0.00 32 6 -0.00 0.00 -0.01 -0.02 0.03 -0.04 -0.00 0.00 -0.00 33 6 0.00 -0.00 -0.00 0.01 -0.02 -0.00 0.00 -0.00 0.00 34 1 0.01 -0.02 -0.00 0.12 -0.14 -0.02 0.01 -0.00 -0.00 35 1 -0.02 0.03 -0.05 -0.18 0.23 -0.40 -0.01 0.01 -0.02 36 1 -0.02 0.03 0.08 -0.17 0.20 0.59 -0.01 0.01 0.03 37 1 0.04 -0.05 -0.01 0.31 -0.37 -0.04 0.02 -0.03 -0.00 38 1 -0.01 0.01 -0.02 -0.06 0.07 -0.13 -0.01 0.01 -0.01 39 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 40 6 -0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.05 0.02 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 42 6 -0.05 0.04 0.03 0.01 -0.00 -0.00 0.01 -0.00 -0.00 43 6 -0.02 -0.05 -0.02 0.00 0.01 0.00 0.00 0.01 0.00 44 6 0.02 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 45 1 0.15 0.06 -0.01 -0.02 -0.01 0.00 -0.02 -0.01 0.00 46 1 -0.11 -0.44 -0.17 0.01 0.06 0.02 0.02 0.06 0.02 47 1 -0.46 0.35 0.26 0.06 -0.05 -0.03 0.07 -0.05 -0.04 48 1 0.46 0.19 -0.03 -0.06 -0.02 0.00 -0.07 -0.03 0.00 49 1 -0.04 -0.17 -0.07 0.01 0.02 0.01 0.01 0.03 0.01 50 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 51 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.02 52 6 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.02 -0.05 53 6 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.01 0.07 0.01 54 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.02 0.05 55 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 56 1 -0.00 -0.01 -0.01 -0.00 0.01 0.02 -0.03 -0.06 -0.15 57 1 -0.00 -0.03 0.05 0.00 0.03 -0.04 -0.03 -0.27 0.40 58 1 0.01 0.09 0.01 -0.01 -0.05 -0.01 0.10 0.62 0.07 59 1 -0.01 -0.03 -0.07 0.00 0.01 0.03 -0.03 -0.21 -0.47 60 1 -0.00 -0.02 0.03 0.00 0.01 -0.01 -0.03 -0.11 0.16 109 110 111 A A A Frequencies -- 1204.0575 1212.8120 1216.3340 Red. masses -- 1.1433 1.1587 1.1575 Frc consts -- 0.9766 1.0042 1.0089 IR Inten -- 2.1049 2.9071 7.1245 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 6 0.01 -0.01 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 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 7 8 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 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 11 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 12 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 13 1 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 15 1 0.01 -0.02 -0.01 -0.00 0.00 0.00 0.00 0.01 -0.00 16 1 0.03 0.00 0.01 0.01 -0.01 -0.00 -0.01 -0.01 -0.01 17 6 -0.02 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 18 6 0.03 -0.04 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 6 -0.05 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 21 6 -0.02 0.04 -0.03 0.00 0.00 -0.00 0.00 -0.00 0.00 22 6 0.06 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 23 1 0.51 -0.03 -0.08 0.01 0.00 -0.00 -0.01 0.00 0.00 24 1 -0.26 0.33 -0.23 0.01 -0.00 0.00 0.01 -0.01 0.01 25 1 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 26 1 -0.46 0.03 0.08 0.00 -0.00 0.00 0.02 -0.00 -0.00 27 1 0.28 -0.36 0.23 0.00 -0.00 0.00 -0.01 0.01 -0.00 28 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 29 6 0.00 -0.00 0.00 0.02 -0.03 0.05 0.00 -0.00 0.00 30 6 -0.00 0.00 0.00 -0.03 0.04 0.00 -0.00 0.00 -0.00 31 6 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 32 6 -0.00 0.00 -0.00 -0.02 0.02 -0.04 -0.00 0.00 -0.00 33 6 0.00 -0.00 0.00 0.04 -0.05 -0.01 0.00 -0.00 -0.00 34 1 0.01 -0.00 -0.00 0.30 -0.36 -0.04 0.01 -0.01 -0.00 35 1 -0.00 0.00 -0.01 -0.17 0.22 -0.37 -0.00 0.01 -0.01 36 1 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 37 1 -0.00 0.01 0.00 -0.31 0.37 0.04 -0.02 0.02 0.00 38 1 0.00 -0.00 0.00 0.18 -0.22 0.39 0.01 -0.01 0.02 39 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 40 6 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.05 0.02 41 6 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.04 -0.02 0.00 42 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 43 6 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.04 -0.02 44 6 0.00 0.00 0.00 -0.01 -0.00 0.00 0.06 0.02 -0.00 45 1 0.02 0.01 -0.00 -0.06 -0.03 0.01 0.45 0.19 -0.03 46 1 -0.01 -0.02 -0.01 0.01 0.06 0.02 -0.11 -0.43 -0.16 47 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 48 1 -0.01 -0.01 0.00 0.06 0.02 -0.00 -0.41 -0.16 0.02 49 1 0.00 0.01 0.01 -0.01 -0.06 -0.02 0.10 0.43 0.17 50 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 51 6 -0.00 0.00 -0.00 -0.00 -0.01 0.02 -0.00 -0.01 0.02 52 6 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -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 0.01 -0.01 0.00 0.01 -0.02 55 6 0.00 -0.00 -0.00 0.00 0.01 0.02 0.00 0.01 0.02 56 1 -0.00 -0.01 -0.02 0.00 0.05 0.12 0.02 0.06 0.15 57 1 -0.00 -0.01 0.02 0.01 0.08 -0.11 0.01 0.10 -0.14 58 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 59 1 0.00 0.01 0.02 -0.01 -0.05 -0.13 -0.01 -0.06 -0.14 60 1 0.00 0.01 -0.01 -0.01 -0.07 0.11 -0.01 -0.09 0.13 112 113 114 A A A Frequencies -- 1219.0877 1226.8301 1269.3244 Red. masses -- 1.1653 2.4837 1.5862 Frc consts -- 1.0204 2.2025 1.5058 IR Inten -- 3.0580 4.1680 81.0834 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 2 8 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.02 0.01 0.04 3 6 -0.00 0.00 0.00 -0.12 0.04 -0.01 0.05 -0.12 -0.06 4 6 -0.00 -0.00 0.00 0.01 -0.00 -0.05 0.01 -0.05 -0.05 5 6 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.10 0.05 6 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.00 7 8 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.02 -0.02 8 6 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.01 0.01 9 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 1 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 11 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 12 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 13 1 0.00 0.00 0.00 -0.00 0.01 0.01 0.01 -0.09 -0.03 14 1 0.00 -0.00 -0.00 0.00 0.01 0.00 0.01 -0.09 -0.03 15 1 0.03 -0.04 -0.02 0.04 0.03 -0.06 -0.07 0.41 0.06 16 1 0.01 -0.02 -0.00 -0.51 0.41 0.16 0.01 0.76 0.38 17 6 -0.00 -0.00 0.00 0.28 -0.09 0.02 -0.03 0.07 -0.01 18 6 0.00 -0.00 0.00 0.04 -0.05 0.03 -0.01 -0.01 0.00 19 6 -0.00 0.00 -0.00 -0.06 0.07 -0.05 -0.01 -0.02 0.01 20 6 -0.00 0.00 -0.00 0.02 -0.00 -0.00 0.00 0.01 -0.01 21 6 -0.00 0.00 -0.00 -0.08 -0.02 0.03 0.02 -0.01 0.00 22 6 0.00 0.00 -0.00 0.01 -0.03 0.02 -0.03 -0.01 0.00 23 1 0.03 -0.00 -0.01 -0.38 -0.01 0.09 -0.01 0.02 0.03 24 1 -0.01 0.01 -0.01 -0.28 0.22 -0.13 0.02 -0.00 0.00 25 1 0.00 0.00 -0.00 -0.02 -0.06 0.05 -0.02 -0.02 0.02 26 1 -0.03 0.00 0.00 -0.26 0.09 -0.02 0.12 -0.02 -0.00 27 1 0.01 -0.01 0.01 -0.06 0.10 -0.06 0.05 -0.07 0.06 28 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 29 6 -0.01 0.01 -0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 30 6 0.01 -0.01 -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 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 33 6 -0.01 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 34 1 -0.10 0.11 0.01 0.01 -0.02 -0.00 0.00 0.00 0.00 35 1 0.06 -0.07 0.12 -0.01 0.01 -0.01 0.01 -0.00 0.01 36 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.09 -0.11 -0.01 -0.01 0.02 0.00 0.00 -0.00 0.00 38 1 -0.06 0.07 -0.12 0.01 -0.01 0.02 0.00 0.00 -0.00 39 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 40 6 -0.00 -0.02 -0.01 0.00 0.00 0.00 -0.00 0.01 0.00 41 6 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.01 -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 0.01 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 44 6 -0.02 -0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 45 1 -0.14 -0.06 0.01 0.01 0.01 -0.00 -0.02 -0.01 0.00 46 1 0.03 0.14 0.05 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 47 1 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.01 48 1 0.12 0.05 -0.01 -0.01 -0.00 0.00 0.01 0.00 -0.00 49 1 -0.03 -0.13 -0.05 0.00 0.01 0.00 0.00 0.02 0.01 50 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 51 6 -0.00 -0.03 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.01 52 6 -0.00 -0.01 -0.04 -0.00 -0.00 -0.00 0.00 0.00 0.00 53 6 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.00 54 6 0.01 0.02 -0.04 -0.00 0.00 -0.00 0.00 0.00 -0.01 55 6 0.00 0.02 0.06 0.00 -0.00 0.00 0.00 0.01 0.01 56 1 0.04 0.17 0.42 -0.01 0.00 0.01 0.01 0.01 0.02 57 1 0.03 0.27 -0.39 0.00 0.01 -0.01 -0.00 -0.00 0.00 58 1 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.02 0.00 59 1 -0.03 -0.16 -0.39 -0.00 -0.00 -0.01 -0.00 -0.01 -0.03 60 1 -0.04 -0.25 0.36 -0.00 -0.01 0.01 0.00 -0.00 0.00 115 116 117 A A A Frequencies -- 1294.7399 1302.1363 1303.8960 Red. masses -- 1.0997 4.6338 4.8132 Frc consts -- 1.0861 4.6291 4.8214 IR Inten -- 0.5054 3.3541 1.9866 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.01 0.00 2 8 0.00 0.00 0.00 0.01 0.01 -0.00 -0.01 -0.02 -0.01 3 6 0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.00 0.03 0.02 4 6 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.01 -0.00 5 6 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 6 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 7 8 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 8 6 -0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 9 6 0.08 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 10 1 -0.03 -0.07 -0.22 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 1 -0.06 0.06 0.22 -0.00 0.00 0.00 -0.00 -0.00 0.00 12 1 -0.10 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 13 1 -0.08 0.61 0.25 -0.00 0.00 -0.00 -0.00 0.03 0.01 14 1 0.06 -0.61 -0.24 0.00 -0.02 -0.01 -0.00 0.01 0.00 15 1 -0.01 0.00 0.00 -0.01 0.06 0.01 0.01 -0.03 -0.01 16 1 0.00 -0.00 -0.00 -0.13 -0.07 -0.03 -0.03 -0.12 -0.06 17 6 -0.00 0.00 0.00 0.01 0.03 -0.02 0.01 -0.00 -0.00 18 6 -0.00 0.00 -0.00 0.00 -0.01 0.01 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 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 21 6 0.00 0.00 -0.00 0.01 -0.01 0.01 -0.00 -0.00 0.00 22 6 0.00 0.00 -0.00 -0.02 -0.00 0.01 -0.00 0.00 0.00 23 1 0.00 -0.00 -0.00 -0.03 -0.00 0.01 -0.01 -0.00 -0.00 24 1 0.00 -0.00 0.00 -0.02 0.02 -0.02 -0.01 0.01 -0.00 25 1 0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.00 -0.00 0.00 26 1 0.00 -0.00 0.00 0.06 -0.01 -0.00 -0.01 0.00 -0.00 27 1 0.00 -0.00 0.00 0.02 -0.04 0.02 -0.00 -0.00 -0.00 28 6 0.00 -0.00 -0.00 -0.10 0.11 0.30 -0.03 0.05 0.13 29 6 0.00 -0.00 0.00 -0.04 0.06 -0.17 -0.02 0.03 -0.07 30 6 -0.00 0.00 0.00 0.11 -0.13 -0.03 0.04 -0.05 -0.01 31 6 0.00 -0.00 -0.00 -0.04 0.04 0.13 -0.01 0.02 0.05 32 6 0.00 -0.00 0.00 -0.05 0.06 -0.15 -0.02 0.03 -0.06 33 6 -0.00 0.00 0.00 0.11 -0.13 -0.06 0.04 -0.05 -0.03 34 1 -0.00 0.00 0.00 0.17 -0.21 -0.07 0.08 -0.09 -0.03 35 1 -0.00 0.00 -0.00 0.16 -0.21 0.31 0.07 -0.09 0.13 36 1 -0.00 0.00 0.00 0.07 -0.08 -0.23 0.03 -0.03 -0.09 37 1 0.00 -0.00 0.00 -0.24 0.30 0.02 -0.09 0.12 0.01 38 1 0.00 -0.00 0.00 -0.07 0.08 -0.21 -0.03 0.04 -0.10 39 6 -0.00 0.00 0.00 -0.12 0.09 0.08 0.21 -0.18 -0.12 40 6 -0.00 -0.00 -0.00 -0.00 -0.09 -0.04 0.00 0.16 0.07 41 6 0.00 0.00 -0.00 0.08 0.02 -0.01 -0.16 -0.04 0.02 42 6 -0.00 0.00 0.00 -0.06 0.04 0.03 0.10 -0.07 -0.06 43 6 -0.00 -0.00 -0.00 -0.01 -0.08 -0.03 0.03 0.15 0.06 44 6 0.00 0.00 -0.00 0.09 0.02 -0.01 -0.17 -0.04 0.02 45 1 0.00 0.00 -0.00 0.12 0.03 -0.01 -0.19 -0.05 0.03 46 1 -0.00 0.00 0.00 0.05 0.17 0.06 -0.08 -0.30 -0.11 47 1 0.00 -0.00 -0.00 0.09 -0.07 -0.05 -0.16 0.13 0.10 48 1 -0.00 -0.00 0.00 -0.17 -0.08 0.01 0.31 0.15 -0.01 49 1 0.00 0.00 0.00 -0.00 -0.12 -0.04 0.01 0.20 0.09 50 6 0.00 0.00 0.00 -0.01 -0.04 0.00 -0.03 -0.18 -0.01 51 6 -0.00 -0.00 0.00 0.00 0.02 -0.01 0.01 0.07 -0.06 52 6 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.01 0.05 0.08 53 6 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.07 -0.01 54 6 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.01 0.06 -0.07 55 6 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.01 0.06 0.08 56 1 0.00 -0.00 -0.00 -0.00 0.02 0.04 0.03 0.08 0.15 57 1 0.00 -0.00 0.00 -0.00 -0.02 0.03 -0.03 -0.11 0.17 58 1 -0.00 -0.00 0.00 0.00 0.03 0.00 0.02 0.12 0.01 59 1 0.00 0.00 0.00 -0.00 -0.01 -0.03 -0.02 -0.08 -0.22 60 1 0.00 0.00 -0.00 0.00 0.04 -0.05 0.03 0.12 -0.13 118 119 120 A A A Frequencies -- 1311.0917 1312.2899 1353.1502 Red. masses -- 2.8364 4.3793 1.7948 Frc consts -- 2.8727 4.4433 1.9363 IR Inten -- 3.1027 2.5017 7.3592 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 2 8 0.00 0.02 -0.03 -0.01 -0.01 0.02 -0.01 -0.01 0.01 3 6 0.08 -0.01 0.06 -0.04 -0.00 -0.04 -0.04 -0.00 -0.02 4 6 -0.00 -0.02 -0.00 -0.00 0.01 0.01 -0.00 0.04 0.02 5 6 -0.00 0.02 0.01 -0.00 -0.00 0.00 -0.00 -0.02 -0.01 6 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 7 8 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 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 0.00 -0.00 -0.00 0.00 0.00 -0.00 10 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.01 11 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.01 12 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 13 1 0.00 -0.03 -0.01 -0.00 0.00 0.00 -0.00 0.06 0.02 14 1 0.00 -0.03 -0.01 -0.00 0.00 0.00 -0.01 0.06 0.02 15 1 -0.01 0.02 0.01 0.02 -0.01 -0.00 0.04 -0.13 -0.03 16 1 -0.49 -0.43 -0.16 0.25 0.27 0.11 0.43 0.14 0.06 17 6 0.05 0.17 -0.15 -0.03 -0.09 0.09 0.01 -0.01 -0.00 18 6 0.03 -0.07 0.05 -0.02 0.04 -0.03 0.09 -0.09 0.05 19 6 -0.11 -0.02 0.04 0.06 0.01 -0.02 -0.08 0.02 0.00 20 6 0.04 0.06 -0.06 -0.02 -0.04 0.04 0.06 0.08 -0.08 21 6 0.07 -0.09 0.06 -0.04 0.05 -0.03 0.04 -0.05 0.03 22 6 -0.11 -0.01 0.04 0.06 0.01 -0.02 -0.13 0.03 0.00 23 1 -0.15 -0.02 0.04 0.07 0.01 -0.02 0.50 -0.01 -0.10 24 1 -0.14 0.18 -0.12 0.08 -0.10 0.07 0.07 -0.09 0.05 25 1 -0.06 -0.08 0.08 0.03 0.05 -0.05 -0.13 -0.19 0.19 26 1 0.36 -0.05 -0.03 -0.19 0.03 0.02 -0.15 0.02 0.01 27 1 0.13 -0.21 0.15 -0.07 0.11 -0.07 -0.27 0.38 -0.25 28 6 -0.00 0.00 0.00 -0.03 0.04 0.10 -0.00 0.00 0.00 29 6 -0.00 0.00 -0.00 -0.02 0.02 -0.06 -0.00 0.00 -0.00 30 6 0.00 -0.00 0.00 0.04 -0.05 -0.01 0.00 -0.00 -0.00 31 6 -0.00 0.00 0.00 -0.02 0.02 0.05 -0.00 0.00 0.01 32 6 -0.00 0.00 -0.00 -0.02 0.02 -0.06 -0.00 0.00 -0.00 33 6 0.00 -0.00 0.00 0.04 -0.05 -0.02 0.00 -0.00 -0.00 34 1 0.00 0.01 0.00 0.06 -0.06 -0.02 -0.01 0.01 0.00 35 1 0.00 -0.00 0.00 0.05 -0.07 0.11 -0.00 -0.00 0.00 36 1 0.00 -0.00 -0.01 0.02 -0.02 -0.07 0.00 -0.00 -0.01 37 1 -0.00 0.00 0.00 -0.08 0.10 0.01 -0.00 0.00 0.00 38 1 0.00 0.00 -0.00 -0.02 0.01 -0.05 0.00 -0.01 0.02 39 6 0.04 -0.03 -0.03 0.08 -0.07 -0.06 -0.01 0.00 0.00 40 6 -0.00 0.02 0.01 0.00 0.06 0.03 0.01 0.01 0.00 41 6 -0.03 -0.01 0.00 -0.07 -0.02 0.01 -0.00 -0.00 -0.00 42 6 0.02 -0.01 -0.01 0.04 -0.03 -0.02 0.01 -0.01 -0.01 43 6 0.00 0.03 0.01 0.01 0.06 0.02 0.00 0.00 0.00 44 6 -0.03 -0.01 0.00 -0.07 -0.02 0.01 -0.01 -0.01 -0.00 45 1 -0.05 -0.02 0.01 -0.06 -0.02 0.01 0.08 0.03 -0.01 46 1 -0.01 -0.05 -0.02 -0.03 -0.11 -0.04 0.01 0.03 0.01 47 1 -0.02 0.02 0.01 -0.06 0.05 0.04 -0.03 0.02 0.02 48 1 0.07 0.03 -0.00 0.12 0.06 -0.00 -0.04 -0.02 0.00 49 1 0.00 0.05 0.02 0.00 0.10 0.03 -0.01 -0.08 -0.03 50 6 0.02 0.11 0.01 0.05 0.28 0.03 -0.00 0.00 0.00 51 6 -0.01 -0.04 0.04 -0.01 -0.11 0.11 0.00 0.00 -0.00 52 6 -0.01 -0.03 -0.05 -0.01 -0.08 -0.14 0.00 -0.00 0.00 53 6 0.01 0.05 0.01 0.02 0.13 0.02 -0.00 -0.00 -0.00 54 6 -0.01 -0.04 0.05 -0.02 -0.10 0.12 -0.00 -0.00 -0.00 55 6 -0.00 -0.03 -0.05 -0.01 -0.08 -0.13 0.00 -0.00 0.00 56 1 -0.02 -0.04 -0.07 -0.06 -0.10 -0.19 -0.01 -0.01 -0.03 57 1 0.02 0.07 -0.10 0.04 0.17 -0.27 0.00 0.01 -0.01 58 1 -0.01 -0.08 -0.01 -0.03 -0.18 -0.01 0.00 0.01 0.00 59 1 0.01 0.04 0.12 0.03 0.11 0.31 0.00 0.00 0.01 60 1 -0.02 -0.06 0.06 -0.04 -0.14 0.15 -0.00 -0.01 0.02 121 122 123 A A A Frequencies -- 1360.6433 1361.7841 1366.7883 Red. masses -- 1.4160 1.4378 1.4102 Frc consts -- 1.5445 1.5710 1.5521 IR Inten -- 1.7901 1.7449 3.8974 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 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 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 5 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 8 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 7 8 -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 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 11 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 12 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 13 1 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 14 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 15 1 -0.00 0.02 0.00 -0.00 -0.01 -0.00 -0.00 0.03 0.00 16 1 0.01 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.00 -0.00 17 6 -0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 18 6 0.01 -0.01 0.01 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 0.01 0.01 -0.01 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 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 23 1 0.08 -0.00 -0.02 0.01 -0.00 -0.00 0.02 -0.00 -0.00 24 1 0.02 -0.03 0.02 0.00 -0.00 0.00 0.01 -0.01 0.01 25 1 -0.02 -0.03 0.03 -0.00 -0.00 0.00 -0.01 -0.01 0.01 26 1 -0.04 0.01 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 27 1 -0.05 0.07 -0.05 -0.00 0.01 -0.00 -0.01 0.02 -0.01 28 6 -0.01 0.01 0.02 0.01 -0.01 -0.04 0.01 -0.01 -0.03 29 6 0.02 -0.02 0.02 -0.04 0.05 -0.05 -0.02 0.03 -0.03 30 6 -0.01 0.01 -0.00 0.02 -0.02 0.01 0.01 -0.01 0.00 31 6 0.01 -0.01 -0.04 -0.02 0.02 0.07 -0.01 0.01 0.05 32 6 0.01 -0.01 0.01 -0.02 0.02 -0.01 -0.01 0.01 -0.00 33 6 -0.03 0.03 -0.01 0.05 -0.06 0.01 0.03 -0.04 0.01 34 1 0.15 -0.18 -0.03 -0.31 0.37 0.06 -0.21 0.24 0.04 35 1 0.04 -0.05 0.07 -0.07 0.09 -0.14 -0.05 0.06 -0.10 36 1 -0.03 0.03 0.10 0.06 -0.07 -0.21 0.04 -0.05 -0.14 37 1 -0.06 0.07 0.00 0.11 -0.14 -0.01 0.08 -0.10 -0.01 38 1 -0.08 0.10 -0.20 0.16 -0.20 0.39 0.10 -0.13 0.25 39 6 0.05 -0.03 -0.02 0.03 -0.02 -0.02 0.00 0.00 0.00 40 6 -0.04 -0.08 -0.03 -0.02 -0.04 -0.01 -0.00 -0.00 -0.00 41 6 0.02 0.02 0.01 0.01 0.01 0.00 0.00 0.00 0.00 42 6 -0.06 0.05 0.04 -0.03 0.02 0.02 -0.00 0.00 0.00 43 6 -0.02 -0.02 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 44 6 0.07 0.05 0.01 0.03 0.02 0.00 0.00 0.00 -0.00 45 1 -0.50 -0.18 0.04 -0.26 -0.09 0.02 -0.00 -0.00 0.00 46 1 -0.05 -0.17 -0.06 -0.03 -0.09 -0.03 0.00 0.00 0.00 47 1 0.18 -0.13 -0.10 0.09 -0.07 -0.05 0.00 -0.00 -0.00 48 1 0.20 0.10 -0.01 0.10 0.05 -0.00 0.00 0.00 0.00 49 1 0.10 0.52 0.22 0.05 0.26 0.11 0.00 0.01 0.01 50 6 -0.00 -0.01 -0.00 0.01 0.03 0.01 -0.01 -0.05 -0.01 51 6 -0.00 -0.01 0.02 0.00 0.02 -0.05 -0.00 -0.03 0.09 52 6 -0.00 -0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.03 53 6 0.00 0.02 0.00 -0.01 -0.05 -0.01 0.01 0.09 0.01 54 6 -0.00 -0.00 0.01 0.00 0.01 -0.02 -0.00 -0.01 0.03 55 6 0.00 -0.00 -0.02 -0.00 0.01 0.05 -0.00 -0.01 -0.08 56 1 0.00 0.06 0.11 -0.01 -0.13 -0.25 0.04 0.23 0.48 57 1 -0.00 -0.02 0.03 0.00 0.05 -0.08 -0.01 -0.09 0.15 58 1 -0.01 -0.05 -0.00 0.02 0.13 0.01 -0.04 -0.24 -0.03 59 1 -0.00 -0.01 -0.04 0.01 0.03 0.09 -0.02 -0.07 -0.20 60 1 0.01 0.08 -0.10 -0.02 -0.17 0.23 0.04 0.32 -0.43 124 125 126 A A A Frequencies -- 1374.1747 1398.1559 1419.1995 Red. masses -- 1.3863 1.2945 1.3688 Frc consts -- 1.5423 1.4909 1.6243 IR Inten -- 57.8342 4.3913 32.6239 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 8 -0.01 -0.01 0.01 0.00 0.01 -0.01 -0.00 -0.01 0.01 3 6 -0.02 -0.05 -0.01 0.05 -0.01 0.00 -0.07 0.04 0.00 4 6 -0.03 0.11 0.03 -0.00 -0.02 -0.01 0.02 -0.06 -0.01 5 6 -0.01 -0.05 -0.02 -0.01 0.05 0.01 0.01 0.01 0.01 6 8 0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 7 8 0.00 -0.01 0.02 0.00 -0.03 0.01 -0.00 0.01 -0.01 8 6 0.01 -0.04 -0.04 0.01 -0.08 -0.06 -0.01 0.04 0.04 9 6 -0.00 0.01 -0.02 0.00 -0.01 -0.07 0.01 -0.07 -0.10 10 1 0.04 0.01 0.06 0.11 0.14 0.22 0.06 0.35 0.26 11 1 -0.05 0.01 0.05 -0.16 0.12 0.21 -0.15 0.33 0.25 12 1 -0.01 0.03 0.10 -0.02 0.07 0.36 -0.02 0.03 0.49 13 1 -0.01 0.26 0.12 0.00 0.42 0.23 -0.00 -0.18 -0.07 14 1 -0.05 0.26 0.12 -0.11 0.41 0.23 0.04 -0.17 -0.07 15 1 0.15 -0.41 -0.13 -0.01 0.03 0.01 -0.09 0.22 0.08 16 1 0.45 0.24 0.15 -0.38 0.00 -0.00 0.37 -0.12 -0.07 17 6 0.03 0.04 -0.04 -0.02 -0.01 0.02 0.02 -0.01 -0.01 18 6 -0.02 0.02 -0.01 -0.00 -0.00 0.00 0.01 0.00 -0.00 19 6 -0.04 -0.00 0.01 0.03 -0.01 -0.00 -0.03 0.01 -0.00 20 6 -0.01 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.01 0.01 21 6 0.01 -0.03 0.02 -0.01 0.02 -0.02 0.01 -0.02 0.02 22 6 0.02 -0.00 -0.00 -0.01 -0.00 0.00 0.01 0.01 -0.01 23 1 -0.27 0.02 0.05 0.12 -0.01 -0.01 -0.08 0.01 0.00 24 1 -0.13 0.15 -0.10 0.08 -0.09 0.06 -0.08 0.09 -0.06 25 1 0.08 0.10 -0.10 -0.04 -0.06 0.06 0.04 0.06 -0.06 26 1 0.24 -0.02 -0.03 -0.12 0.01 0.02 0.10 0.00 -0.02 27 1 0.14 -0.19 0.12 -0.05 0.06 -0.03 0.03 -0.03 0.01 28 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 29 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 30 6 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 1 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 35 1 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 38 1 -0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 39 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 40 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 41 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -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 0.00 0.00 0.00 -0.00 -0.00 -0.00 44 6 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 45 1 -0.03 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 46 1 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 47 1 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 48 1 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 49 1 0.01 0.04 0.02 -0.00 -0.01 -0.01 0.00 0.01 0.00 50 6 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 52 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 53 6 0.00 0.01 -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 1 -0.01 0.02 0.03 0.01 -0.01 -0.01 0.01 -0.00 -0.01 57 1 0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 58 1 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 0.01 0.00 59 1 -0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 60 1 0.00 0.02 -0.03 -0.00 -0.01 0.01 -0.00 -0.00 0.01 127 128 129 A A A Frequencies -- 1431.0512 1468.3936 1469.0670 Red. masses -- 1.6693 2.0292 2.0376 Frc consts -- 2.0142 2.5778 2.5909 IR Inten -- 32.7031 12.0897 13.2374 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 2 8 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 3 6 0.09 -0.07 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 4 6 -0.04 0.13 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 5 6 -0.00 -0.09 -0.03 0.00 -0.00 -0.00 -0.00 0.00 -0.00 6 8 0.00 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 8 -0.00 0.03 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 6 -0.01 0.06 0.07 0.00 -0.00 0.00 0.00 -0.00 -0.00 9 6 0.01 -0.06 -0.05 0.00 -0.00 0.00 0.00 -0.00 0.00 10 1 -0.01 0.21 0.10 -0.01 0.01 -0.01 -0.00 0.01 -0.00 11 1 -0.05 0.21 0.10 0.01 -0.00 -0.01 0.00 -0.00 -0.01 12 1 -0.01 -0.01 0.23 -0.01 -0.00 0.00 -0.01 -0.00 0.00 13 1 -0.02 -0.29 -0.17 -0.00 0.00 -0.00 -0.00 0.00 0.00 14 1 0.10 -0.28 -0.17 0.00 0.00 -0.00 0.00 0.00 0.00 15 1 0.16 -0.42 -0.16 0.01 -0.00 -0.00 0.00 -0.00 -0.00 16 1 -0.43 0.20 0.12 -0.00 -0.00 0.00 0.00 0.01 0.00 17 6 -0.02 0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 -0.02 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 6 0.04 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 20 6 0.01 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 21 6 -0.02 0.03 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 22 6 -0.01 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 23 1 0.08 -0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 24 1 0.09 -0.12 0.08 0.00 -0.00 0.00 -0.00 0.00 -0.00 25 1 -0.06 -0.09 0.09 -0.00 -0.00 0.00 0.00 0.00 -0.00 26 1 -0.12 -0.00 0.03 -0.01 -0.00 0.00 0.00 -0.00 -0.00 27 1 -0.02 0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 -0.00 0.00 0.00 -0.01 0.02 0.06 -0.02 0.02 0.06 29 6 -0.00 -0.00 0.00 0.02 -0.03 -0.02 0.03 -0.03 -0.02 30 6 -0.00 0.00 -0.00 -0.04 0.05 -0.02 -0.04 0.06 -0.02 31 6 -0.00 0.00 0.00 -0.01 0.01 0.04 -0.01 0.01 0.04 32 6 -0.00 0.00 -0.00 0.04 -0.05 0.03 0.04 -0.05 0.04 33 6 0.00 -0.00 -0.00 -0.01 0.02 -0.04 -0.01 0.02 -0.04 34 1 -0.00 -0.00 -0.00 0.04 -0.04 -0.05 0.04 -0.05 -0.06 35 1 -0.00 -0.00 -0.00 -0.06 0.07 -0.18 -0.06 0.08 -0.20 36 1 0.00 -0.00 -0.00 0.08 -0.09 -0.25 0.08 -0.09 -0.28 37 1 0.00 -0.00 -0.00 0.14 -0.17 -0.05 0.15 -0.18 -0.06 38 1 0.00 0.00 0.00 0.01 -0.01 -0.06 0.01 -0.01 -0.07 39 6 -0.00 0.00 0.00 0.07 -0.05 -0.03 -0.08 0.05 0.05 40 6 0.00 -0.00 -0.00 -0.06 -0.01 0.01 0.07 0.02 -0.01 41 6 -0.00 -0.00 0.00 0.07 0.07 0.01 -0.08 -0.08 -0.02 42 6 0.00 0.00 -0.00 0.05 -0.04 -0.03 -0.06 0.04 0.03 43 6 0.00 0.00 0.00 -0.06 -0.08 -0.02 0.06 0.09 0.02 44 6 -0.00 -0.00 -0.00 -0.00 0.06 0.03 0.00 -0.06 -0.03 45 1 0.00 0.00 -0.00 -0.08 0.03 0.03 0.09 -0.04 -0.04 46 1 0.00 -0.00 -0.00 0.02 0.29 0.12 -0.03 -0.33 -0.14 47 1 0.00 -0.00 -0.00 -0.30 0.23 0.17 0.34 -0.26 -0.19 48 1 0.00 0.00 -0.00 -0.31 -0.07 0.04 0.34 0.08 -0.05 49 1 -0.00 -0.00 -0.00 -0.04 0.09 0.05 0.05 -0.11 -0.06 50 6 -0.00 -0.00 -0.00 -0.02 -0.08 -0.01 -0.01 -0.06 -0.01 51 6 -0.00 0.00 0.00 0.01 0.04 0.05 0.01 0.03 0.04 52 6 0.00 0.00 0.00 -0.00 -0.00 -0.09 -0.00 0.00 -0.07 53 6 0.00 0.00 -0.00 -0.01 -0.06 -0.00 -0.01 -0.05 -0.00 54 6 0.00 -0.00 -0.00 -0.00 -0.02 0.09 -0.00 -0.01 0.06 55 6 0.00 -0.00 0.00 0.01 0.04 -0.04 0.01 0.03 -0.03 56 1 -0.01 0.01 0.01 0.01 0.08 0.03 0.01 0.06 0.02 57 1 0.00 -0.00 0.00 0.03 0.20 -0.21 0.03 0.15 -0.16 58 1 -0.00 -0.01 -0.00 0.06 0.37 0.04 0.04 0.28 0.03 59 1 -0.00 -0.01 -0.01 0.03 0.16 0.25 0.02 0.12 0.18 60 1 0.00 0.01 -0.01 0.02 0.09 -0.02 0.01 0.07 -0.02 130 131 132 A A A Frequencies -- 1472.3320 1487.4247 1490.4546 Red. masses -- 2.0696 1.0394 2.0744 Frc consts -- 2.6433 1.3549 2.7150 IR Inten -- 15.5952 6.3352 5.4360 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.01 3 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.05 -0.00 -0.02 4 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.02 0.00 5 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 6 8 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 7 8 -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 -0.02 -0.00 -0.00 -0.00 0.00 0.00 9 6 0.00 -0.00 0.00 -0.05 -0.00 -0.00 0.00 -0.00 -0.00 10 1 -0.01 0.01 -0.01 0.10 -0.48 -0.10 -0.00 0.00 -0.00 11 1 0.01 -0.00 -0.01 0.00 0.49 0.09 0.00 0.00 -0.00 12 1 -0.01 -0.00 0.00 0.70 0.07 0.03 0.00 -0.00 0.00 13 1 0.01 -0.00 0.01 0.00 -0.00 0.04 -0.00 -0.00 -0.01 14 1 -0.01 -0.00 0.01 0.00 0.00 -0.04 0.01 -0.00 -0.01 15 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.06 -0.03 16 1 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.38 0.09 0.02 17 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.08 -0.09 0.10 18 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.10 -0.01 -0.01 19 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.10 0.06 -0.03 20 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.06 -0.08 0.08 21 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.12 -0.05 0.02 22 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.05 0.07 -0.05 23 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.19 0.06 -0.10 24 1 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.13 0.29 -0.22 25 1 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.26 0.38 -0.38 26 1 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.34 0.05 -0.11 27 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 0.19 -0.14 28 6 0.03 -0.03 -0.10 0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 6 -0.04 0.05 0.03 -0.00 0.00 -0.00 -0.00 0.00 0.00 30 6 0.07 -0.08 0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 31 6 0.02 -0.02 -0.07 0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 6 -0.06 0.08 -0.05 -0.00 0.00 -0.00 -0.00 0.00 -0.00 33 6 0.02 -0.03 0.07 -0.00 -0.00 0.00 0.00 -0.00 0.00 34 1 -0.08 0.10 0.09 0.00 0.00 0.00 -0.00 0.00 0.00 35 1 0.09 -0.12 0.31 0.00 -0.00 0.00 0.00 -0.00 0.00 36 1 -0.13 0.15 0.43 -0.00 0.00 0.00 -0.00 0.00 0.01 37 1 -0.22 0.27 0.09 0.00 -0.00 0.00 -0.00 0.00 0.00 38 1 -0.01 0.01 0.12 0.00 -0.00 0.00 0.00 0.00 0.00 39 6 -0.01 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 40 6 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 41 6 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 42 6 -0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 43 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 44 6 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 45 1 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 -0.00 -0.04 -0.02 -0.00 -0.00 -0.00 0.00 0.01 0.00 47 1 0.05 -0.03 -0.03 0.00 -0.00 -0.00 -0.01 0.00 0.00 48 1 0.04 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 49 1 0.01 -0.02 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 50 6 -0.02 -0.09 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 51 6 0.01 0.04 0.05 -0.00 -0.00 0.00 0.00 0.00 0.00 52 6 -0.00 0.00 -0.10 0.00 0.00 -0.00 0.00 0.00 -0.00 53 6 -0.01 -0.07 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 54 6 -0.00 -0.02 0.10 -0.00 -0.00 0.00 -0.00 -0.00 0.00 55 6 0.01 0.05 -0.04 0.00 0.00 -0.00 0.00 0.00 -0.00 56 1 0.02 0.09 0.04 -0.00 0.00 0.00 -0.00 0.00 0.00 57 1 0.03 0.21 -0.22 0.00 0.00 -0.01 0.00 0.00 -0.00 58 1 0.06 0.40 0.04 0.00 0.00 0.00 0.00 0.01 0.00 59 1 0.03 0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.02 0.11 -0.04 0.00 0.00 -0.00 0.00 0.00 -0.00 133 134 135 A A A Frequencies -- 1498.7433 1518.7662 1521.6219 Red. masses -- 1.0468 1.0885 1.9606 Frc consts -- 1.3854 1.4793 2.6746 IR Inten -- 2.1534 3.8274 6.8505 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 2 8 -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 0.01 0.00 0.00 -0.00 0.00 5 6 -0.00 0.00 0.00 0.00 -0.02 -0.00 -0.00 0.00 0.00 6 8 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 8 0.00 -0.01 0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 8 6 -0.00 0.01 0.03 -0.00 0.05 -0.06 0.00 -0.00 0.00 9 6 -0.00 0.03 -0.03 -0.00 0.01 -0.02 0.00 -0.00 0.00 10 1 0.36 -0.24 0.40 0.19 -0.11 0.22 -0.01 0.01 -0.02 11 1 -0.34 -0.30 0.37 -0.18 -0.14 0.20 0.01 0.01 -0.02 12 1 0.02 -0.02 -0.30 0.01 -0.01 -0.16 -0.00 0.00 0.01 13 1 -0.20 0.06 -0.27 0.39 -0.27 0.40 -0.02 0.02 -0.02 14 1 0.20 0.10 -0.25 -0.36 -0.34 0.37 0.02 0.02 -0.02 15 1 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.00 0.00 0.00 16 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 17 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 18 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 20 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 21 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 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 24 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 25 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 26 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 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.02 -0.01 29 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.03 30 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.02 -0.02 -0.02 31 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.02 -0.01 32 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.03 33 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.02 -0.02 -0.01 34 1 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.08 0.09 -0.00 35 1 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.05 0.06 -0.09 36 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.02 37 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.07 0.09 -0.00 38 1 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.05 0.07 -0.10 39 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.08 0.02 40 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.11 -0.05 41 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.12 -0.01 0.03 42 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.06 0.01 43 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.10 -0.05 44 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.12 -0.01 0.02 45 1 0.00 0.00 0.00 0.01 0.00 -0.00 0.44 0.22 -0.01 46 1 0.00 0.00 0.00 0.00 0.01 0.00 0.13 0.36 0.12 47 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.07 0.07 0.02 48 1 0.00 0.00 -0.00 0.01 0.00 0.00 0.36 0.19 -0.00 49 1 0.00 0.00 0.00 0.00 0.01 0.00 0.14 0.38 0.14 50 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.03 51 6 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.03 0.02 52 6 0.00 0.00 -0.00 0.00 0.01 0.01 0.00 0.03 0.03 53 6 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.03 54 6 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.03 0.02 55 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.03 0.03 56 1 0.00 0.00 0.00 -0.00 -0.01 -0.03 -0.01 -0.05 -0.15 57 1 0.00 0.01 -0.01 0.00 0.01 -0.03 0.01 0.06 -0.11 58 1 0.00 0.01 0.00 -0.00 0.00 -0.01 0.00 0.01 -0.03 59 1 0.00 0.00 0.00 -0.00 -0.01 -0.03 -0.01 -0.03 -0.12 60 1 0.00 0.00 -0.00 0.00 0.02 -0.03 0.01 0.07 -0.13 136 137 138 A A A Frequencies -- 1521.9118 1523.9593 1532.4468 Red. masses -- 1.9716 1.9175 2.1864 Frc consts -- 2.6906 2.6238 3.0251 IR Inten -- 7.2966 7.3650 11.0353 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 8 -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 0.03 -0.02 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 -0.00 0.00 6 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 7 8 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 -0.00 0.00 9 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 1 -0.00 0.00 -0.00 0.02 -0.02 0.02 -0.00 0.00 -0.00 11 1 0.00 0.00 -0.00 -0.02 -0.01 0.02 0.00 0.00 -0.00 12 1 0.00 0.00 0.00 0.01 -0.00 -0.02 -0.00 0.00 0.00 13 1 -0.00 0.00 -0.00 0.04 -0.03 0.04 -0.00 0.00 -0.00 14 1 0.00 0.00 -0.00 -0.03 -0.04 0.03 0.00 0.00 -0.00 15 1 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.00 -0.01 -0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 0.00 17 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.12 0.07 -0.03 18 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.09 0.07 19 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.15 0.01 -0.04 20 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.09 0.05 -0.02 21 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.05 -0.12 0.09 22 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.10 0.03 -0.05 23 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.45 0.08 0.04 24 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.30 0.31 -0.20 25 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.12 0.04 -0.01 26 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.49 0.06 0.05 27 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.29 0.29 -0.17 28 6 -0.06 0.08 -0.04 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 29 6 0.03 -0.03 0.12 -0.00 0.00 0.00 -0.00 0.00 0.00 30 6 0.07 -0.09 -0.06 -0.00 0.00 0.00 -0.00 0.00 0.00 31 6 -0.05 0.06 -0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 6 0.02 -0.03 0.12 -0.00 0.00 0.00 -0.00 0.00 -0.00 33 6 0.07 -0.09 -0.05 0.00 -0.00 -0.00 0.00 -0.00 0.00 34 1 -0.30 0.36 -0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 35 1 -0.18 0.23 -0.32 0.00 0.00 0.00 0.00 -0.00 0.00 36 1 -0.05 0.07 -0.06 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 -0.27 0.33 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 38 1 -0.21 0.26 -0.37 0.00 -0.00 0.00 -0.00 -0.00 0.00 39 6 -0.02 -0.02 -0.01 0.02 0.03 0.01 -0.00 0.00 0.00 40 6 -0.00 0.03 0.01 0.01 -0.03 -0.02 0.00 -0.00 -0.00 41 6 0.03 0.00 -0.01 -0.04 -0.00 0.01 -0.00 -0.00 -0.00 42 6 -0.01 -0.02 -0.00 0.02 0.02 0.00 -0.00 0.00 0.00 43 6 -0.01 0.03 0.01 0.01 -0.03 -0.02 0.00 -0.00 -0.00 44 6 0.03 0.00 -0.01 -0.04 -0.00 0.01 -0.00 -0.00 0.00 45 1 -0.12 -0.06 -0.00 0.14 0.07 -0.00 0.00 0.00 -0.00 46 1 -0.04 -0.09 -0.03 0.04 0.12 0.04 0.00 0.00 0.00 47 1 -0.02 -0.02 -0.00 0.02 0.02 0.01 0.00 -0.00 -0.00 48 1 -0.10 -0.05 0.00 0.12 0.06 -0.00 0.00 0.00 -0.00 49 1 -0.04 -0.10 -0.04 0.05 0.12 0.05 0.00 0.00 0.00 50 6 -0.00 -0.00 0.01 -0.00 -0.01 0.10 -0.00 0.00 -0.00 51 6 0.00 0.01 -0.01 0.01 0.10 -0.07 0.00 -0.00 0.00 52 6 -0.00 -0.01 -0.01 -0.01 -0.08 -0.09 0.00 0.00 0.00 53 6 0.00 0.00 0.01 -0.00 -0.01 0.08 0.00 0.00 -0.00 54 6 0.00 0.01 -0.00 0.02 0.10 -0.07 -0.00 -0.00 0.00 55 6 -0.00 -0.01 -0.01 -0.01 -0.08 -0.09 -0.00 0.00 -0.00 56 1 0.01 0.01 0.05 0.02 0.16 0.48 0.00 -0.00 -0.00 57 1 -0.00 -0.02 0.03 -0.03 -0.19 0.37 -0.00 0.00 -0.00 58 1 -0.00 -0.00 0.01 0.00 -0.00 0.10 -0.00 0.00 -0.00 59 1 0.00 0.01 0.03 0.02 0.12 0.40 -0.00 0.00 -0.00 60 1 -0.00 -0.02 0.03 -0.02 -0.22 0.40 0.00 0.00 -0.00 139 140 141 A A A Frequencies -- 1610.3443 1611.3460 1613.1274 Red. masses -- 4.9069 4.8409 4.8997 Frc consts -- 7.4971 7.4055 7.5121 IR Inten -- 0.9086 1.0053 0.9460 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 8 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 0.00 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 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 7 8 -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 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 11 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 12 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 13 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 14 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 15 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 16 1 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 17 6 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 18 6 -0.00 0.01 -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 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 21 6 -0.00 -0.01 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 1 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 24 1 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 25 1 -0.01 -0.01 0.01 0.00 0.00 -0.00 0.00 0.01 -0.01 26 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 27 1 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 28 6 0.01 -0.01 -0.03 0.05 -0.06 -0.15 0.04 -0.05 -0.14 29 6 0.00 -0.00 0.03 0.01 -0.01 0.14 0.01 -0.02 0.13 30 6 0.01 -0.01 -0.02 0.07 -0.08 -0.12 0.06 -0.06 -0.11 31 6 -0.01 0.01 0.05 -0.07 0.08 0.24 -0.06 0.07 0.22 32 6 0.00 -0.00 -0.03 0.02 -0.02 -0.15 0.01 -0.01 -0.14 33 6 -0.01 0.02 0.02 -0.08 0.10 0.08 -0.07 0.08 0.07 34 1 0.03 -0.04 0.01 0.16 -0.20 0.05 0.14 -0.17 0.05 35 1 0.02 -0.03 0.01 0.10 -0.13 0.01 0.10 -0.12 0.03 36 1 0.02 -0.03 -0.07 0.11 -0.12 -0.37 0.10 -0.11 -0.33 37 1 -0.01 0.01 -0.02 -0.08 0.10 -0.11 -0.07 0.09 -0.10 38 1 -0.02 0.03 -0.03 -0.12 0.15 -0.14 -0.11 0.14 -0.13 39 6 -0.14 0.14 0.09 0.04 -0.04 -0.03 -0.02 0.02 0.02 40 6 0.02 -0.19 -0.09 -0.01 0.06 0.03 0.01 -0.03 -0.01 41 6 -0.13 0.09 0.07 0.05 -0.03 -0.02 -0.02 0.01 0.01 42 6 0.23 -0.21 -0.15 -0.07 0.06 0.04 0.03 -0.03 -0.02 43 6 -0.08 0.19 0.10 0.03 -0.05 -0.03 -0.01 0.02 0.01 44 6 0.14 -0.04 -0.05 -0.04 0.01 0.02 0.02 -0.00 -0.01 45 1 -0.20 -0.18 -0.04 0.06 0.05 0.01 -0.02 -0.02 -0.00 46 1 -0.19 -0.19 -0.04 0.05 0.05 0.01 -0.02 -0.02 -0.00 47 1 -0.39 0.26 0.21 0.12 -0.08 -0.07 -0.05 0.04 0.03 48 1 0.01 0.17 0.07 -0.02 -0.06 -0.02 0.01 0.03 0.01 49 1 0.15 0.30 0.11 -0.05 -0.09 -0.03 0.02 0.04 0.01 50 6 0.01 0.06 -0.00 0.03 0.13 -0.00 -0.03 -0.17 0.01 51 6 -0.01 -0.05 0.04 -0.02 -0.11 0.08 0.02 0.14 -0.10 52 6 0.01 0.05 0.01 0.02 0.11 0.02 -0.02 -0.13 -0.01 53 6 -0.02 -0.10 -0.00 -0.03 -0.22 -0.01 0.04 0.26 0.00 54 6 0.01 0.06 -0.02 0.02 0.13 -0.05 -0.03 -0.16 0.07 55 6 -0.01 -0.04 -0.02 -0.02 -0.09 -0.05 0.02 0.10 0.04 56 1 -0.00 0.00 0.09 -0.00 0.01 0.18 -0.00 0.01 -0.21 57 1 -0.00 -0.00 0.08 -0.00 -0.00 0.16 0.00 0.01 -0.20 58 1 0.02 0.16 0.02 0.05 0.33 0.05 -0.06 -0.39 -0.06 59 1 0.00 0.04 -0.04 0.01 0.08 -0.09 -0.01 -0.10 0.11 60 1 0.00 0.05 -0.11 0.01 0.10 -0.23 -0.01 -0.12 0.28 142 143 144 A A A Frequencies -- 1623.2046 1625.4321 1627.5283 Red. masses -- 5.2645 4.9724 5.0740 Frc consts -- 8.1724 7.7403 7.9188 IR Inten -- 1.2253 0.0942 0.4671 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 2 8 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 6 -0.02 -0.01 0.02 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 0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 6 8 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 8 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 1 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 11 1 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 12 1 0.00 -0.00 -0.00 -0.00 0.00 0.01 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 -0.00 0.00 -0.00 -0.00 -0.00 15 1 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 1 0.23 -0.07 -0.00 -0.01 0.00 -0.00 0.01 0.00 0.00 17 6 0.13 0.18 -0.19 -0.00 -0.01 0.01 0.00 0.00 -0.00 18 6 0.00 -0.16 0.13 -0.00 0.01 -0.01 -0.00 -0.00 0.00 19 6 0.15 0.10 -0.11 -0.00 -0.00 0.01 0.01 0.00 -0.00 20 6 -0.15 -0.22 0.22 0.01 0.01 -0.01 -0.00 -0.00 0.00 21 6 0.03 0.16 -0.14 0.00 -0.01 0.01 0.00 0.00 -0.00 22 6 -0.17 -0.07 0.10 0.01 0.00 -0.00 -0.01 -0.00 0.00 23 1 0.28 -0.11 0.03 -0.01 0.00 -0.00 0.01 -0.00 -0.00 24 1 0.23 -0.08 0.01 -0.01 0.01 -0.00 0.00 0.00 -0.00 25 1 0.22 0.31 -0.31 -0.01 -0.01 0.01 0.00 0.01 -0.01 26 1 -0.20 0.13 -0.07 0.01 -0.01 0.00 -0.01 0.00 -0.00 27 1 -0.25 0.16 -0.07 0.01 -0.01 0.00 -0.00 0.00 0.00 28 6 -0.00 0.00 0.00 -0.01 0.02 -0.01 0.03 -0.03 0.02 29 6 0.00 -0.00 0.00 0.02 -0.03 0.03 -0.04 0.06 -0.05 30 6 -0.00 0.01 0.00 -0.03 0.03 -0.01 0.06 -0.07 0.02 31 6 0.00 -0.00 -0.00 0.01 -0.01 0.02 -0.03 0.03 -0.02 32 6 -0.00 0.00 -0.00 -0.02 0.03 -0.03 0.04 -0.05 0.06 33 6 0.00 -0.01 0.00 0.02 -0.03 0.01 -0.05 0.06 -0.02 34 1 -0.01 0.01 0.00 -0.03 0.04 0.02 0.07 -0.08 -0.04 35 1 0.00 -0.00 0.01 0.02 -0.02 0.06 -0.03 0.04 -0.11 36 1 0.00 -0.00 0.00 0.02 -0.02 0.00 -0.03 0.04 -0.02 37 1 0.01 -0.01 -0.00 0.04 -0.04 -0.02 -0.08 0.09 0.04 38 1 -0.00 -0.00 -0.01 -0.02 0.02 -0.06 0.03 -0.04 0.12 39 6 -0.01 0.00 0.00 0.02 0.01 0.00 0.12 0.09 0.01 40 6 0.00 -0.00 -0.00 -0.02 -0.02 -0.01 -0.13 -0.18 -0.05 41 6 -0.01 0.00 0.00 0.04 0.02 -0.00 0.25 0.13 -0.00 42 6 0.01 -0.00 -0.00 -0.02 -0.01 0.00 -0.14 -0.07 0.00 43 6 -0.00 0.00 0.00 0.02 0.03 0.01 0.14 0.21 0.06 44 6 0.01 0.00 -0.00 -0.03 -0.02 -0.00 -0.24 -0.16 -0.01 45 1 -0.01 -0.01 -0.00 0.06 0.01 -0.01 0.41 0.10 -0.05 46 1 -0.01 -0.00 0.00 0.00 -0.05 -0.02 0.02 -0.33 -0.15 47 1 -0.01 0.01 0.01 -0.00 -0.03 -0.01 -0.03 -0.17 -0.07 48 1 0.01 0.01 0.00 -0.05 -0.02 0.00 -0.36 -0.11 0.04 49 1 0.01 0.01 0.00 -0.01 0.03 0.02 -0.03 0.24 0.12 50 6 0.00 0.00 -0.01 -0.01 -0.02 -0.14 -0.00 -0.00 0.01 51 6 -0.00 -0.01 0.01 -0.00 -0.05 0.23 0.00 0.01 -0.02 52 6 -0.00 -0.00 -0.01 -0.02 -0.08 -0.28 0.00 0.00 0.02 53 6 -0.00 -0.00 0.01 0.01 0.05 0.15 0.00 0.00 -0.01 54 6 0.00 0.01 -0.01 0.01 0.06 -0.26 -0.00 -0.01 0.02 55 6 -0.00 -0.00 0.01 0.01 0.06 0.29 -0.00 -0.00 -0.02 56 1 -0.00 -0.01 -0.01 -0.03 -0.23 -0.37 0.00 0.02 0.03 57 1 -0.00 -0.01 0.02 -0.05 -0.28 0.22 0.00 0.02 -0.02 58 1 0.00 0.00 0.01 -0.02 -0.12 0.15 -0.00 -0.00 -0.01 59 1 0.00 0.01 0.01 0.04 0.19 0.35 -0.00 -0.02 -0.02 60 1 0.00 0.01 -0.02 0.03 0.23 -0.17 -0.00 -0.03 0.03 145 146 147 A A A Frequencies -- 1628.1707 1643.2187 1727.6495 Red. masses -- 5.0728 5.3487 11.4348 Frc consts -- 7.9232 8.5093 20.1089 IR Inten -- 2.2204 9.6616 250.5684 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 0.00 2 8 -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 0.03 -0.01 0.01 -0.00 -0.00 0.02 4 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.04 -0.06 5 6 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.35 0.70 6 8 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.01 0.19 -0.45 7 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 -0.04 8 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 0.02 9 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 10 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.03 11 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.03 12 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.02 0.06 13 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.05 0.10 0.06 14 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.11 0.05 15 1 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.06 0.29 -0.05 16 1 -0.00 -0.00 -0.00 -0.01 -0.03 -0.01 0.03 -0.08 0.00 17 6 -0.00 -0.00 0.00 -0.19 0.10 -0.04 0.00 0.01 -0.02 18 6 0.00 -0.00 -0.00 0.22 -0.18 0.10 0.00 -0.01 0.01 19 6 -0.00 -0.00 0.00 -0.26 0.07 -0.00 0.00 0.00 -0.00 20 6 0.00 0.00 -0.00 0.12 -0.06 0.02 -0.00 -0.01 0.01 21 6 -0.00 -0.00 0.00 -0.20 0.16 -0.09 -0.00 0.01 -0.01 22 6 0.00 0.00 -0.00 0.29 -0.07 -0.00 -0.00 -0.01 0.01 23 1 -0.00 0.00 0.00 -0.41 -0.03 0.12 0.01 -0.01 -0.00 24 1 -0.00 -0.00 0.00 0.11 -0.25 0.19 0.01 -0.01 0.01 25 1 -0.00 -0.00 0.00 0.13 -0.06 0.03 0.01 0.00 -0.01 26 1 0.00 -0.00 -0.00 0.32 0.04 -0.10 -0.00 0.00 -0.00 27 1 0.00 0.00 -0.00 -0.16 0.32 -0.22 -0.01 0.01 -0.00 28 6 -0.08 0.11 -0.05 0.00 -0.00 0.00 0.00 -0.01 0.00 29 6 0.13 -0.17 0.16 -0.00 0.00 -0.00 -0.00 0.00 -0.00 30 6 -0.17 0.21 -0.04 0.00 -0.00 0.00 0.00 -0.00 -0.00 31 6 0.08 -0.10 0.06 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 6 -0.13 0.16 -0.17 0.00 -0.00 0.00 0.00 -0.00 0.00 33 6 0.16 -0.19 0.05 -0.00 0.00 -0.00 -0.01 0.01 -0.00 34 1 -0.21 0.25 0.10 0.00 -0.00 -0.00 0.01 -0.01 -0.00 35 1 0.10 -0.12 0.32 -0.00 0.00 -0.00 -0.00 0.00 -0.01 36 1 0.09 -0.12 0.05 -0.00 0.00 0.00 -0.00 0.00 -0.01 37 1 0.22 -0.28 -0.11 -0.00 0.00 0.00 -0.01 0.00 0.00 38 1 -0.09 0.12 -0.35 0.00 -0.00 0.00 -0.01 -0.01 0.01 39 6 0.04 0.02 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 40 6 -0.04 -0.05 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 41 6 0.08 0.04 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 42 6 -0.05 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 43 6 0.05 0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 44 6 -0.08 -0.05 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 45 1 0.13 0.04 -0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 46 1 0.01 -0.10 -0.04 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 47 1 -0.00 -0.06 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 48 1 -0.11 -0.04 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 49 1 -0.01 0.07 0.04 0.00 0.01 0.00 -0.00 0.01 0.00 50 6 0.00 0.01 0.03 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 51 6 0.00 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.02 0.06 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 53 6 -0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 0.01 0.00 54 6 -0.00 -0.01 0.05 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 55 6 -0.00 -0.01 -0.06 0.00 0.00 0.00 0.00 0.01 0.01 56 1 0.01 0.05 0.08 0.00 -0.00 -0.01 0.01 -0.01 -0.03 57 1 0.01 0.06 -0.04 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 58 1 0.00 0.03 -0.03 -0.00 -0.00 0.00 -0.00 -0.01 0.00 59 1 -0.01 -0.04 -0.07 -0.00 0.00 0.00 0.00 0.00 0.01 60 1 -0.01 -0.05 0.03 -0.00 0.00 -0.00 -0.00 0.00 0.00 148 149 150 A A A Frequencies -- 3032.1318 3048.8571 3079.3489 Red. masses -- 1.0348 1.0578 1.1063 Frc consts -- 5.6056 5.7934 6.1807 IR Inten -- 19.7378 16.4110 0.6078 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 8 -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 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 7 8 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 -0.06 -0.08 -0.01 -0.00 9 6 0.01 -0.02 -0.04 0.00 -0.01 0.01 0.05 0.01 0.00 10 1 -0.48 -0.19 0.29 0.04 0.01 -0.02 -0.34 -0.14 0.21 11 1 0.46 -0.09 0.31 -0.04 0.01 -0.03 -0.32 0.07 -0.23 12 1 -0.05 0.57 -0.10 -0.01 0.13 -0.03 0.02 -0.05 0.01 13 1 0.01 0.00 -0.01 -0.56 -0.21 0.34 0.46 0.17 -0.30 14 1 -0.01 -0.00 -0.01 0.58 -0.09 0.39 0.45 -0.07 0.33 15 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 16 1 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 17 6 -0.00 0.00 -0.00 0.00 -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 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 24 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 25 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 26 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 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 29 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 30 6 -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 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 35 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 36 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 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 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 40 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 41 6 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 -0.00 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 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 46 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 47 1 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 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 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 0.00 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 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 57 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 58 1 -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 0.00 151 152 153 A A A Frequencies -- 3083.0591 3095.8455 3106.6724 Red. masses -- 1.0858 1.1004 1.1058 Frc consts -- 6.0806 6.2137 6.2878 IR Inten -- 5.9050 31.5018 37.4338 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 2 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 6 0.00 0.04 -0.08 -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 0.00 -0.00 5 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 6 8 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 7 8 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 -0.01 -0.01 0.01 -0.06 -0.01 -0.00 9 6 0.00 -0.00 0.00 0.00 -0.08 0.04 -0.08 -0.00 -0.01 10 1 0.00 0.00 -0.00 0.36 0.12 -0.21 0.42 0.17 -0.27 11 1 -0.00 0.00 -0.00 -0.31 0.04 -0.21 0.49 -0.10 0.36 12 1 -0.00 0.00 -0.00 -0.07 0.78 -0.12 -0.01 -0.06 0.01 13 1 -0.00 -0.00 0.00 0.15 0.05 -0.09 0.32 0.12 -0.21 14 1 0.01 -0.00 0.00 -0.03 0.01 -0.02 0.33 -0.05 0.24 15 1 -0.04 0.01 -0.07 0.00 -0.00 0.00 0.00 0.00 0.00 16 1 -0.02 -0.45 0.89 0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 19 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 20 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 21 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 1 -0.00 0.02 -0.02 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 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 29 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 30 6 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 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 35 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 36 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 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 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 40 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 41 6 -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 -0.00 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 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 46 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 47 1 -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 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 51 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 52 6 -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 -0.00 -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 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 57 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 58 1 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 0.00 154 155 156 A A A Frequencies -- 3137.3330 3155.5071 3155.9095 Red. masses -- 1.0855 1.0857 1.0851 Frc consts -- 6.2952 6.3696 6.3675 IR Inten -- 3.7131 2.8342 0.8612 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 4 6 -0.04 0.01 -0.08 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 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 7 8 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 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 12 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 14 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 1 0.43 -0.13 0.88 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 1 -0.00 -0.03 0.08 -0.00 0.01 -0.02 -0.00 0.00 -0.00 17 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 6 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.00 19 6 0.00 0.00 -0.00 0.00 -0.02 0.02 0.00 -0.00 0.00 20 6 -0.00 -0.00 0.00 -0.03 0.01 -0.01 -0.00 0.00 -0.00 21 6 0.00 0.00 -0.00 0.04 0.02 -0.02 0.00 0.00 -0.00 22 6 0.00 -0.00 0.00 0.00 -0.04 0.04 0.00 -0.00 0.00 23 1 -0.00 0.00 -0.00 -0.03 0.49 -0.42 -0.00 0.01 -0.01 24 1 -0.00 -0.00 0.00 -0.44 -0.18 0.25 -0.01 -0.00 0.00 25 1 0.00 -0.00 0.00 0.35 -0.17 0.07 0.01 -0.00 0.00 26 1 0.00 -0.00 0.00 -0.02 0.26 -0.22 -0.00 0.00 -0.00 27 1 0.01 0.00 -0.00 -0.10 -0.04 0.06 -0.00 -0.00 0.00 28 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 29 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 30 6 -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 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 35 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 36 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 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 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 40 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 41 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.04 -0.02 42 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.03 0.03 0.01 43 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.05 0.01 0.01 44 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.02 -0.01 45 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.10 0.27 0.14 46 1 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.55 -0.07 -0.16 47 1 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.37 -0.41 -0.10 48 1 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.15 0.41 0.22 49 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.07 -0.01 -0.02 50 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 51 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 52 6 -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 -0.00 -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 1 -0.01 -0.03 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 57 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 58 1 -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 0.00 157 158 159 A A A Frequencies -- 3160.9472 3161.6830 3162.2402 Red. masses -- 1.0856 1.0874 1.0859 Frc consts -- 6.3907 6.4044 6.3976 IR Inten -- 0.7978 0.3246 0.2235 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 2 8 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 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 7 8 -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 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 12 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 13 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 14 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 16 1 -0.00 -0.00 0.00 0.00 -0.01 0.02 -0.00 -0.00 0.00 17 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 18 6 0.00 0.00 -0.00 0.02 0.01 -0.01 0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 0.00 -0.04 0.04 0.00 -0.00 0.00 20 6 -0.00 0.00 -0.00 -0.03 0.02 -0.01 -0.00 0.00 -0.00 21 6 -0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 22 6 -0.00 0.00 -0.00 -0.00 0.04 -0.03 -0.00 0.00 -0.00 23 1 0.00 -0.01 0.00 0.03 -0.42 0.36 0.00 -0.01 0.01 24 1 0.00 0.00 -0.00 0.09 0.04 -0.05 0.00 0.00 -0.00 25 1 0.00 -0.00 0.00 0.34 -0.17 0.07 0.01 -0.00 0.00 26 1 -0.00 0.01 -0.00 -0.04 0.51 -0.42 -0.00 0.01 -0.01 27 1 -0.00 -0.00 0.00 -0.24 -0.10 0.13 -0.01 -0.00 0.00 28 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 29 6 0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 30 6 0.00 -0.00 0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 31 6 -0.03 0.03 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 32 6 0.03 -0.03 -0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 33 6 -0.00 -0.00 0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 34 1 -0.01 0.01 -0.19 0.00 -0.00 0.00 -0.00 0.00 0.00 35 1 -0.35 0.41 0.39 0.00 -0.00 -0.00 0.02 -0.02 -0.02 36 1 0.33 -0.40 0.23 -0.00 0.00 -0.00 -0.02 0.03 -0.02 37 1 -0.02 0.03 -0.38 0.00 -0.00 0.00 0.00 -0.00 0.03 38 1 -0.11 0.13 0.13 0.00 -0.00 -0.00 0.01 -0.01 -0.01 39 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 40 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 41 6 -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 0.00 -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 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 46 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 47 1 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 48 1 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 49 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 50 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 52 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.04 0.02 53 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.05 54 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.04 0.03 55 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 56 1 0.01 0.02 -0.01 -0.00 -0.00 0.00 0.02 0.11 -0.05 57 1 -0.01 -0.03 -0.02 0.00 0.01 0.01 -0.07 -0.44 -0.32 58 1 -0.00 -0.00 0.04 0.00 0.00 -0.01 -0.00 -0.06 0.64 59 1 0.00 0.02 -0.01 -0.00 -0.01 0.00 0.06 0.44 -0.20 60 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.08 -0.06 160 161 162 A A A Frequencies -- 3164.0542 3169.3456 3171.2323 Red. masses -- 1.0881 1.0878 1.0910 Frc consts -- 6.4179 6.4379 6.4643 IR Inten -- 6.2275 3.8221 14.4775 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 2 8 -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 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 7 8 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 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 12 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 13 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 14 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 15 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 17 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 18 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.01 -0.01 19 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 0.02 20 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.04 -0.02 0.01 21 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.04 -0.01 0.02 22 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.03 0.03 23 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.03 0.34 -0.29 24 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.44 0.17 -0.25 25 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.42 0.20 -0.08 26 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.32 -0.26 27 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.28 -0.12 0.16 28 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 -0.02 0.03 0.03 0.00 -0.00 -0.00 30 6 -0.00 -0.00 0.00 -0.00 0.00 -0.05 -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 0.02 -0.03 -0.03 0.00 -0.00 -0.00 33 6 0.00 0.00 -0.00 0.00 -0.00 0.02 -0.00 0.00 0.00 34 1 0.00 -0.00 0.00 -0.01 0.01 -0.19 -0.00 0.00 -0.00 35 1 -0.00 0.00 0.00 -0.27 0.32 0.31 -0.00 0.00 0.00 36 1 0.00 -0.00 0.00 -0.04 0.05 -0.03 -0.00 0.00 -0.00 37 1 -0.00 0.00 -0.01 0.03 -0.05 0.59 0.00 -0.00 0.00 38 1 -0.00 0.01 0.01 0.29 -0.35 -0.34 -0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 40 6 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 41 6 0.02 -0.05 -0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 42 6 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 43 6 0.04 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 44 6 -0.01 0.03 0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 45 1 0.16 -0.41 -0.22 -0.00 0.00 0.00 0.00 -0.00 -0.00 46 1 -0.48 0.06 0.14 -0.01 0.00 0.00 -0.00 0.00 0.00 47 1 -0.13 -0.15 -0.04 0.00 0.00 0.00 -0.00 -0.00 -0.00 48 1 -0.21 0.56 0.30 -0.00 0.01 0.00 0.00 -0.00 -0.00 49 1 0.09 -0.01 -0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 50 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 51 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 52 6 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 -0.00 -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 1 -0.00 -0.00 0.00 0.01 0.02 -0.01 0.00 0.00 -0.00 57 1 0.00 0.00 0.00 -0.00 -0.02 -0.01 -0.00 -0.00 -0.00 58 1 0.00 0.00 -0.00 0.00 0.00 -0.02 0.00 -0.00 0.00 59 1 -0.00 -0.00 0.00 -0.00 -0.03 0.01 -0.00 -0.00 0.00 60 1 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 -0.00 163 164 165 A A A Frequencies -- 3172.3207 3174.0950 3178.1500 Red. masses -- 1.0896 1.0917 1.0918 Frc consts -- 6.4606 6.4803 6.4973 IR Inten -- 12.3555 19.9907 10.6113 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 8 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 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 8 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 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 12 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 13 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 14 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 15 1 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 16 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 18 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 19 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 21 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 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 24 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 25 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 26 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 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 29 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.03 -0.04 -0.03 30 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 31 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 -0.04 0.02 32 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.02 -0.02 33 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 34 1 0.00 -0.00 0.02 -0.00 0.00 -0.00 -0.01 0.02 -0.24 35 1 -0.02 0.02 0.02 0.00 -0.01 -0.00 -0.18 0.21 0.20 36 1 0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.35 0.43 -0.25 37 1 0.00 -0.00 0.03 -0.00 0.00 -0.01 0.01 -0.02 0.17 38 1 0.02 -0.02 -0.02 -0.00 0.00 0.00 -0.33 0.40 0.38 39 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 40 6 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 41 6 -0.00 0.00 0.00 0.01 -0.03 -0.02 0.00 -0.00 -0.00 42 6 0.00 0.00 0.00 -0.03 -0.03 -0.01 -0.00 -0.00 -0.00 43 6 -0.00 -0.00 0.00 0.02 -0.00 -0.01 -0.00 0.00 0.00 44 6 -0.00 0.00 0.00 0.02 -0.05 -0.03 -0.00 0.00 0.00 45 1 0.00 -0.00 -0.00 -0.22 0.58 0.31 0.00 -0.00 -0.00 46 1 0.00 -0.00 -0.00 -0.28 0.03 0.08 0.00 -0.00 -0.00 47 1 -0.00 -0.00 -0.00 0.32 0.36 0.08 0.00 0.00 0.00 48 1 0.00 -0.00 -0.00 -0.13 0.36 0.19 -0.00 0.00 0.00 49 1 -0.00 0.00 0.00 0.07 -0.01 -0.02 0.00 -0.00 -0.00 50 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 51 6 0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 52 6 -0.01 -0.05 0.02 -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 -0.05 -0.03 -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 1 -0.03 -0.16 0.07 -0.00 -0.00 0.00 0.01 0.03 -0.01 57 1 0.09 0.54 0.39 0.00 0.00 0.00 0.00 0.01 0.01 58 1 -0.00 -0.01 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.02 59 1 0.09 0.63 -0.28 0.00 0.00 -0.00 0.00 0.02 -0.01 60 1 -0.03 -0.13 -0.09 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 166 167 168 A A A Frequencies -- 3180.7662 3183.2271 3184.1081 Red. masses -- 1.0930 1.0965 1.0945 Frc consts -- 6.5154 6.5465 6.5378 IR Inten -- 27.6823 21.8323 18.7279 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 2 8 -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 8 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 7 8 -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 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 11 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 12 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 16 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 17 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 18 6 -0.05 -0.02 0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 19 6 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 20 6 -0.03 0.02 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 -0.04 -0.02 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 22 6 0.00 -0.02 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 1 -0.02 0.17 -0.15 0.00 -0.00 0.00 0.00 -0.00 0.00 24 1 0.43 0.17 -0.25 -0.01 -0.00 0.00 -0.00 -0.00 0.00 25 1 0.39 -0.20 0.08 -0.00 0.00 -0.00 -0.00 0.00 -0.00 26 1 -0.01 0.10 -0.09 0.00 -0.00 0.00 -0.00 0.01 -0.00 27 1 0.55 0.23 -0.31 -0.01 -0.01 0.01 0.01 0.00 -0.01 28 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 29 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 30 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 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 -0.01 34 1 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.01 0.08 35 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.02 0.02 36 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 37 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.06 38 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.03 0.03 0.03 39 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 40 6 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 41 6 0.00 -0.00 -0.00 0.01 -0.02 -0.01 -0.00 0.00 0.00 42 6 -0.00 -0.00 -0.00 -0.04 -0.04 -0.01 0.00 0.00 0.00 43 6 -0.00 0.00 0.00 -0.05 0.01 0.01 0.00 -0.00 -0.00 44 6 -0.00 0.00 0.00 -0.01 0.03 0.02 0.00 -0.00 -0.00 45 1 0.00 -0.01 -0.00 0.13 -0.34 -0.18 -0.01 0.02 0.01 46 1 0.01 -0.00 -0.00 0.55 -0.07 -0.16 -0.03 0.00 0.01 47 1 0.01 0.01 0.00 0.41 0.46 0.11 -0.03 -0.03 -0.01 48 1 -0.00 0.00 0.00 -0.10 0.25 0.14 0.01 -0.02 -0.01 49 1 0.00 -0.00 -0.00 0.08 -0.01 -0.03 -0.01 0.00 0.00 50 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 51 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 52 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.04 -0.01 53 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.07 54 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.02 55 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 56 1 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.05 -0.22 0.09 57 1 0.00 0.00 0.00 0.00 0.02 0.01 0.05 0.30 0.21 58 1 0.00 0.00 -0.00 -0.00 -0.00 0.05 -0.00 -0.07 0.73 59 1 0.00 0.01 -0.00 -0.00 -0.03 0.01 -0.06 -0.40 0.17 60 1 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.03 0.17 0.12 169 170 171 A A A Frequencies -- 3187.2170 3187.4267 3192.1183 Red. masses -- 1.0966 1.0946 1.0949 Frc consts -- 6.5634 6.5520 6.5732 IR Inten -- 12.6823 9.6088 8.7835 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 8 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 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 7 8 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 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 12 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 15 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 16 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 17 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 18 6 -0.04 -0.02 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 6 0.00 -0.03 0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 6 0.04 -0.02 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 21 6 0.03 0.01 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 22 6 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 23 1 0.01 -0.10 0.08 0.00 -0.01 0.01 -0.00 0.00 -0.00 24 1 -0.29 -0.12 0.17 -0.03 -0.01 0.02 0.00 0.00 -0.00 25 1 -0.45 0.23 -0.09 -0.05 0.02 -0.01 0.00 -0.00 0.00 26 1 -0.03 0.38 -0.32 -0.00 0.04 -0.03 0.00 -0.00 0.00 27 1 0.47 0.19 -0.26 0.05 0.02 -0.03 -0.00 -0.00 0.00 28 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 29 6 -0.00 0.00 0.00 0.02 -0.02 -0.02 -0.01 0.01 0.01 30 6 0.00 -0.00 0.01 -0.00 0.00 -0.06 0.00 -0.00 0.02 31 6 0.00 -0.00 0.00 -0.02 0.03 -0.01 0.02 -0.02 0.01 32 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.02 -0.02 33 6 0.00 -0.00 0.00 -0.00 0.00 -0.04 -0.00 0.01 -0.06 34 1 -0.00 0.00 -0.05 0.02 -0.04 0.45 0.03 -0.06 0.74 35 1 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.20 0.24 0.23 36 1 -0.03 0.03 -0.02 0.25 -0.31 0.17 -0.18 0.23 -0.13 37 1 -0.00 0.01 -0.07 0.03 -0.05 0.62 -0.01 0.02 -0.27 38 1 0.02 -0.03 -0.03 -0.22 0.26 0.25 0.07 -0.09 -0.09 39 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 40 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 41 6 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 0.00 -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 1 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 46 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 47 1 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 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 51 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 -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 0.01 -0.00 -0.00 0.01 54 6 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.01 0.01 55 6 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 0.02 -0.01 56 1 0.00 0.01 -0.01 -0.02 -0.07 0.03 -0.06 -0.25 0.11 57 1 0.00 0.00 0.00 -0.01 -0.07 -0.05 -0.02 -0.10 -0.07 58 1 0.00 0.00 -0.00 0.00 0.01 -0.08 0.00 0.01 -0.07 59 1 0.00 0.00 -0.00 0.01 0.04 -0.02 0.00 0.02 -0.01 60 1 0.00 0.00 0.00 -0.00 -0.02 -0.02 -0.00 -0.02 -0.01 172 173 174 A A A Frequencies -- 3198.4080 3202.1545 3213.3316 Red. masses -- 1.0926 1.0921 1.0912 Frc consts -- 6.5852 6.5978 6.6385 IR Inten -- 7.5392 5.5150 4.6494 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 8 -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 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 7 8 -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 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 11 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 12 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 13 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 14 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 1 0.01 -0.00 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 18 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 19 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 21 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 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 24 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 25 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 26 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 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 29 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 30 6 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 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 33 6 -0.00 0.00 -0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 34 1 0.01 -0.03 0.32 -0.00 0.00 -0.01 0.00 -0.00 0.00 35 1 -0.05 0.06 0.05 0.00 -0.00 -0.00 -0.00 0.00 0.00 36 1 -0.02 0.03 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 37 1 -0.00 0.00 -0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 38 1 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 39 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 40 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.08 0.01 0.02 41 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 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 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 46 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.00 0.01 47 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.02 -0.01 48 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.05 -0.14 -0.07 49 1 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.93 -0.11 -0.28 50 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 51 6 -0.00 -0.01 -0.00 -0.01 -0.07 -0.05 0.00 0.00 0.00 52 6 0.00 0.00 -0.00 -0.00 -0.02 0.01 0.00 0.00 -0.00 53 6 0.00 0.00 -0.01 0.00 0.00 0.01 -0.00 0.00 -0.00 54 6 -0.00 -0.02 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 55 6 -0.02 -0.07 0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 56 1 0.17 0.80 -0.36 -0.01 -0.05 0.02 0.00 0.00 -0.00 57 1 0.04 0.21 0.15 -0.01 -0.05 -0.03 0.00 0.00 0.00 58 1 -0.00 -0.01 0.09 0.00 0.01 -0.09 -0.00 -0.00 0.00 59 1 -0.00 -0.02 0.01 0.03 0.24 -0.11 -0.00 -0.00 0.00 60 1 0.01 0.07 0.05 0.15 0.77 0.55 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 15 and mass 30.97376 Atom 2 has atomic number 8 and mass 15.99491 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 8 and mass 15.99491 Atom 7 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 40 has atomic number 6 and mass 12.00000 Atom 41 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 51 has atomic number 6 and mass 12.00000 Atom 52 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 57 has atomic number 1 and mass 1.00783 Atom 58 has atomic number 1 and mass 1.00783 Atom 59 has atomic number 1 and mass 1.00783 Atom 60 has atomic number 1 and mass 1.00783 Molecular mass: 454.16978 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 13594.543993 14767.070305 18732.616732 X 0.999974 -0.006913 0.001857 Y 0.006885 0.999867 0.014782 Z -0.001959 -0.014769 0.999889 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00637 0.00587 0.00462 Rotational constants (GHZ): 0.13275 0.12221 0.09634 Zero-point vibrational energy 1272330.6 (Joules/Mol) 304.09432 (Kcal/Mol) Warning -- explicit consideration of 43 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.37 26.73 42.39 43.70 53.45 (Kelvin) 63.57 69.02 82.42 87.88 95.52 103.23 122.67 134.16 162.00 190.36 198.98 221.56 286.41 303.34 304.15 323.75 344.95 353.57 363.22 374.58 381.51 401.60 415.51 497.53 547.52 563.64 583.71 588.65 595.09 600.91 627.97 644.59 663.60 719.55 745.97 786.39 804.90 892.07 910.54 912.73 914.20 915.10 954.71 987.68 994.38 1022.89 1024.65 1028.35 1029.69 1034.11 1082.83 1091.81 1106.15 1110.65 1114.20 1133.66 1170.90 1183.50 1227.86 1231.43 1237.13 1242.90 1250.83 1282.77 1328.86 1346.13 1353.12 1358.68 1375.17 1411.14 1417.04 1423.68 1431.27 1436.43 1442.55 1448.68 1451.02 1456.77 1462.03 1464.48 1467.28 1468.58 1472.27 1506.92 1508.11 1509.48 1509.85 1513.52 1577.09 1584.90 1586.32 1586.89 1589.72 1596.36 1606.02 1617.93 1634.35 1678.13 1695.61 1701.54 1703.38 1705.34 1707.39 1732.37 1744.97 1750.03 1754.00 1765.13 1826.27 1862.84 1873.48 1876.02 1886.37 1888.09 1946.88 1957.66 1959.30 1966.50 1977.13 2011.63 2041.91 2058.96 2112.69 2113.66 2118.36 2140.07 2144.43 2156.36 2185.17 2189.27 2189.69 2192.64 2204.85 2316.93 2318.37 2320.93 2335.43 2338.63 2341.65 2342.57 2364.23 2485.70 4362.56 4386.63 4430.50 4435.83 4454.23 4469.81 4513.92 4540.07 4540.65 4547.90 4548.96 4549.76 4552.37 4559.98 4562.70 4564.26 4566.81 4572.65 4576.41 4579.95 4581.22 4585.69 4586.00 4592.75 4601.80 4607.19 4623.27 Zero-point correction= 0.484605 (Hartree/Particle) Thermal correction to Energy= 0.514408 Thermal correction to Enthalpy= 0.515352 Thermal correction to Gibbs Free Energy= 0.420278 Sum of electronic and zero-point Energies= -1688.281470 Sum of electronic and thermal Energies= -1688.251668 Sum of electronic and thermal Enthalpies= -1688.250723 Sum of electronic and thermal Free Energies= -1688.345798 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 322.796 115.013 200.101 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.229 Rotational 0.889 2.981 36.573 Vibrational 321.018 109.051 119.299 Vibration 1 0.593 1.986 6.884 Vibration 2 0.593 1.986 6.781 Vibration 3 0.593 1.984 5.865 Vibration 4 0.594 1.984 5.805 Vibration 5 0.594 1.982 5.406 Vibration 6 0.595 1.980 5.062 Vibration 7 0.595 1.978 4.899 Vibration 8 0.596 1.975 4.549 Vibration 9 0.597 1.973 4.422 Vibration 10 0.598 1.970 4.258 Vibration 11 0.598 1.967 4.105 Vibration 12 0.601 1.959 3.766 Vibration 13 0.602 1.954 3.591 Vibration 14 0.607 1.939 3.224 Vibration 15 0.612 1.921 2.912 Vibration 16 0.614 1.915 2.827 Vibration 17 0.620 1.898 2.622 Vibration 18 0.637 1.841 2.142 Vibration 19 0.643 1.824 2.036 Vibration 20 0.643 1.823 2.032 Vibration 21 0.650 1.803 1.918 Vibration 22 0.657 1.780 1.805 Vibration 23 0.660 1.770 1.761 Vibration 24 0.664 1.759 1.713 Vibration 25 0.668 1.745 1.659 Vibration 26 0.671 1.737 1.628 Vibration 27 0.679 1.712 1.539 Vibration 28 0.685 1.695 1.481 Vibration 29 0.724 1.584 1.185 Vibration 30 0.750 1.512 1.037 Vibration 31 0.759 1.488 0.993 Vibration 32 0.771 1.458 0.942 Vibration 33 0.774 1.450 0.930 Vibration 34 0.777 1.441 0.914 Vibration 35 0.781 1.432 0.900 Vibration 36 0.797 1.391 0.838 Vibration 37 0.807 1.365 0.802 Vibration 38 0.819 1.336 0.763 Vibration 39 0.856 1.250 0.658 Vibration 40 0.873 1.209 0.614 Vibration 41 0.902 1.147 0.551 Vibration 42 0.915 1.119 0.525 Vibration 43 0.980 0.990 0.416 Q Log10(Q) Ln(Q) Total Bot 0.485105-193 -193.314164 -445.122313 Total V=0 0.387733D+30 29.588533 68.130116 Vib (Bot) 0.580872-209 -209.235920 -481.783510 Vib (Bot) 1 0.117486D+02 1.069985 2.463732 Vib (Bot) 2 0.111498D+02 1.047268 2.411423 Vib (Bot) 3 0.702754D+01 0.846803 1.949836 Vib (Bot) 4 0.681580D+01 0.833517 1.919243 Vib (Bot) 5 0.557095D+01 0.745929 1.717565 Vib (Bot) 6 0.468122D+01 0.670359 1.543559 Vib (Bot) 7 0.431018D+01 0.634496 1.460980 Vib (Bot) 8 0.360616D+01 0.557045 1.282643 Vib (Bot) 9 0.338054D+01 0.528986 1.218035 Vib (Bot) 10 0.310815D+01 0.492502 1.134029 Vib (Bot) 11 0.287374D+01 0.458447 1.055614 Vib (Bot) 12 0.241342D+01 0.382633 0.881045 Vib (Bot) 13 0.220374D+01 0.343161 0.790158 Vib (Bot) 14 0.181794D+01 0.259578 0.597701 Vib (Bot) 15 0.153996D+01 0.187509 0.431756 Vib (Bot) 16 0.147092D+01 0.167589 0.385888 Vib (Bot) 17 0.131520D+01 0.118993 0.273991 Vib (Bot) 18 0.100201D+01 0.000871 0.002004 Vib (Bot) 19 0.941738D+00 -0.026070 -0.060028 Vib (Bot) 20 0.939021D+00 -0.027325 -0.062917 Vib (Bot) 21 0.877204D+00 -0.056900 -0.131016 Vib (Bot) 22 0.817948D+00 -0.087274 -0.200957 Vib (Bot) 23 0.795808D+00 -0.099192 -0.228398 Vib (Bot) 24 0.772217D+00 -0.112261 -0.258490 Vib (Bot) 25 0.745928D+00 -0.127303 -0.293126 Vib (Bot) 26 0.730632D+00 -0.136301 -0.313846 Vib (Bot) 27 0.689113D+00 -0.161709 -0.372350 Vib (Bot) 28 0.662612D+00 -0.178741 -0.411566 Vib (Bot) 29 0.534993D+00 -0.271652 -0.625502 Vib (Bot) 30 0.474946D+00 -0.323356 -0.744555 Vib (Bot) 31 0.457701D+00 -0.339418 -0.781540 Vib (Bot) 32 0.437488D+00 -0.359034 -0.826707 Vib (Bot) 33 0.432711D+00 -0.363802 -0.837686 Vib (Bot) 34 0.426597D+00 -0.369982 -0.851916 Vib (Bot) 35 0.421171D+00 -0.375541 -0.864716 Vib (Bot) 36 0.397187D+00 -0.401005 -0.923349 Vib (Bot) 37 0.383387D+00 -0.416362 -0.958710 Vib (Bot) 38 0.368403D+00 -0.433676 -0.998577 Vib (Bot) 39 0.328599D+00 -0.483333 -1.112916 Vib (Bot) 40 0.311757D+00 -0.506184 -1.165532 Vib (Bot) 41 0.288066D+00 -0.540508 -1.244566 Vib (Bot) 42 0.277975D+00 -0.555995 -1.280226 Vib (Bot) 43 0.235860D+00 -0.627347 -1.444519 Vib (V=0) 0.464278D+14 13.666778 31.468919 Vib (V=0) 1 0.122592D+02 1.088463 2.506278 Vib (V=0) 2 0.116610D+02 1.066737 2.456252 Vib (V=0) 3 0.754530D+01 0.877677 2.020925 Vib (V=0) 4 0.733411D+01 0.865347 1.992536 Vib (V=0) 5 0.609334D+01 0.784855 1.807196 Vib (V=0) 6 0.520785D+01 0.716658 1.650167 Vib (V=0) 7 0.483909D+01 0.684763 1.576726 Vib (V=0) 8 0.414066D+01 0.617069 1.420854 Vib (V=0) 9 0.391732D+01 0.592989 1.365407 Vib (V=0) 10 0.364811D+01 0.562068 1.294210 Vib (V=0) 11 0.341691D+01 0.533634 1.228737 Vib (V=0) 12 0.296467D+01 0.471976 1.086766 Vib (V=0) 13 0.275975D+01 0.440870 1.015142 Vib (V=0) 14 0.238544D+01 0.377569 0.869384 Vib (V=0) 15 0.211910D+01 0.326151 0.750990 Vib (V=0) 16 0.205358D+01 0.312511 0.719584 Vib (V=0) 17 0.190704D+01 0.280360 0.645552 Vib (V=0) 18 0.161983D+01 0.209469 0.482321 Vib (V=0) 19 0.156624D+01 0.194859 0.448679 Vib (V=0) 20 0.156384D+01 0.194193 0.447146 Vib (V=0) 21 0.150970D+01 0.178890 0.411908 Vib (V=0) 22 0.145866D+01 0.163956 0.377522 Vib (V=0) 23 0.143985D+01 0.158316 0.364536 Vib (V=0) 24 0.141996D+01 0.152275 0.350626 Vib (V=0) 25 0.139800D+01 0.145508 0.335045 Vib (V=0) 26 0.138534D+01 0.141556 0.325944 Vib (V=0) 27 0.135140D+01 0.130783 0.301139 Vib (V=0) 28 0.133009D+01 0.123882 0.285249 Vib (V=0) 29 0.123227D+01 0.090705 0.208857 Vib (V=0) 30 0.118962D+01 0.075408 0.173632 Vib (V=0) 31 0.117786D+01 0.071093 0.163697 Vib (V=0) 32 0.116438D+01 0.066093 0.152185 Vib (V=0) 33 0.116124D+01 0.064922 0.149489 Vib (V=0) 34 0.115726D+01 0.063429 0.146051 Vib (V=0) 35 0.115375D+01 0.062111 0.143015 Vib (V=0) 36 0.113856D+01 0.056355 0.129763 Vib (V=0) 37 0.113007D+01 0.053105 0.122278 Vib (V=0) 38 0.112106D+01 0.049631 0.114279 Vib (V=0) 39 0.109831D+01 0.040726 0.093775 Vib (V=0) 40 0.108923D+01 0.037120 0.085471 Vib (V=0) 41 0.107705D+01 0.032234 0.074222 Vib (V=0) 42 0.107208D+01 0.030225 0.069596 Vib (V=0) 43 0.105284D+01 0.022361 0.051489 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.380436D+09 8.580281 19.756828 Rotational 0.219520D+08 7.341474 16.904369 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000005589 0.000003327 -0.000032201 2 8 0.000005190 -0.000001528 0.000019528 3 6 -0.000004778 0.000000369 -0.000011257 4 6 -0.000002874 -0.000006455 0.000012230 5 6 0.000006154 -0.000006712 0.000008112 6 8 -0.000002774 0.000009254 -0.000005435 7 8 0.000002984 -0.000003977 -0.000002391 8 6 -0.000004181 0.000004023 0.000001703 9 6 0.000000197 0.000000490 -0.000000292 10 1 0.000000935 -0.000000719 0.000000390 11 1 -0.000000023 -0.000000731 0.000000275 12 1 -0.000000016 -0.000000237 0.000001093 13 1 0.000000611 -0.000000555 0.000000387 14 1 0.000000629 -0.000000436 0.000000501 15 1 -0.000006105 0.000000880 -0.000001672 16 1 0.000000409 0.000000004 0.000000866 17 6 0.000000787 0.000000862 0.000000847 18 6 0.000000591 -0.000000463 0.000000139 19 6 -0.000000376 0.000000781 -0.000000111 20 6 -0.000000702 0.000001380 0.000000021 21 6 0.000000211 -0.000001119 -0.000000032 22 6 -0.000000059 0.000000786 0.000000947 23 1 -0.000000291 0.000000345 0.000000264 24 1 -0.000000530 0.000000640 0.000000085 25 1 -0.000000356 0.000000175 -0.000000185 26 1 -0.000000154 0.000000097 -0.000000287 27 1 -0.000000629 -0.000000060 -0.000000306 28 6 -0.000002609 -0.000003537 0.000009795 29 6 -0.000000218 0.000002423 -0.000001171 30 6 0.000000397 -0.000001146 -0.000000725 31 6 0.000000472 -0.000000789 0.000001209 32 6 0.000000551 0.000000829 -0.000001352 33 6 -0.000001347 0.000002929 -0.000000684 34 1 0.000000501 -0.000000960 -0.000000079 35 1 0.000000471 -0.000000682 0.000000637 36 1 -0.000000308 -0.000000055 0.000000395 37 1 0.000000007 0.000000009 0.000000120 38 1 0.000000233 0.000000026 -0.000000060 39 6 0.000001809 0.000007181 0.000010389 40 6 -0.000000392 -0.000000814 -0.000001909 41 6 -0.000001072 -0.000000994 -0.000001634 42 6 -0.000001489 0.000000940 0.000001679 43 6 0.000001863 -0.000001651 -0.000003193 44 6 0.000000591 -0.000000465 -0.000000402 45 1 0.000000282 -0.000000207 -0.000001384 46 1 0.000000123 -0.000000031 -0.000000126 47 1 0.000000293 -0.000000001 -0.000000577 48 1 0.000000221 0.000000352 -0.000000359 49 1 -0.000001346 0.000000691 -0.000001026 50 6 0.000003480 -0.000003114 -0.000001775 51 6 -0.000000607 -0.000000804 0.000001192 52 6 -0.000001136 0.000000122 0.000000808 53 6 0.000000801 0.000000294 -0.000000901 54 6 0.000000944 0.000000201 -0.000000405 55 6 -0.000002921 -0.000000918 0.000000583 56 1 -0.000000076 0.000000551 -0.000000892 57 1 -0.000000001 -0.000000295 -0.000000004 58 1 0.000000305 -0.000000300 -0.000000124 59 1 0.000000511 -0.000000085 -0.000000706 60 1 -0.000000772 -0.000000123 -0.000000535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032201 RMS 0.000003818 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015746 RMS 0.000001780 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 --- 0.00062 0.00171 0.00244 0.00263 0.00279 Eigenvalues --- 0.00305 0.00425 0.00622 0.00714 0.01249 Eigenvalues --- 0.01287 0.01379 0.01513 0.01596 0.01671 Eigenvalues --- 0.01678 0.01692 0.01700 0.01703 0.01712 Eigenvalues --- 0.01723 0.01736 0.01898 0.02005 0.02033 Eigenvalues --- 0.02053 0.02081 0.02209 0.02310 0.02332 Eigenvalues --- 0.02343 0.02365 0.02426 0.02445 0.02469 Eigenvalues --- 0.02477 0.02542 0.02622 0.02681 0.02688 Eigenvalues --- 0.02753 0.02824 0.02828 0.02838 0.02864 Eigenvalues --- 0.02875 0.02890 0.02901 0.02906 0.03187 Eigenvalues --- 0.04204 0.04277 0.04346 0.04493 0.04672 Eigenvalues --- 0.04799 0.05379 0.06089 0.06115 0.07100 Eigenvalues --- 0.07679 0.09435 0.09791 0.10764 0.10904 Eigenvalues --- 0.10914 0.10938 0.10949 0.11474 0.11568 Eigenvalues --- 0.11612 0.11632 0.11707 0.11918 0.11935 Eigenvalues --- 0.12101 0.12148 0.12216 0.12351 0.12355 Eigenvalues --- 0.12360 0.12374 0.12389 0.12777 0.12935 Eigenvalues --- 0.12984 0.13089 0.13354 0.13941 0.15138 Eigenvalues --- 0.15501 0.16447 0.16576 0.17232 0.18415 Eigenvalues --- 0.18956 0.19089 0.19157 0.19189 0.19374 Eigenvalues --- 0.19446 0.19556 0.19579 0.19593 0.19650 Eigenvalues --- 0.19983 0.20614 0.21240 0.21810 0.22076 Eigenvalues --- 0.23457 0.23640 0.24060 0.25015 0.25763 Eigenvalues --- 0.26339 0.26856 0.27265 0.28071 0.28229 Eigenvalues --- 0.29566 0.30015 0.30944 0.32209 0.32942 Eigenvalues --- 0.33362 0.33449 0.33927 0.34271 0.34915 Eigenvalues --- 0.35143 0.35177 0.35258 0.35289 0.35376 Eigenvalues --- 0.35424 0.35430 0.35440 0.35478 0.35486 Eigenvalues --- 0.35596 0.35613 0.35685 0.35720 0.35740 Eigenvalues --- 0.35775 0.35932 0.35993 0.36287 0.36517 Eigenvalues --- 0.36845 0.38234 0.40060 0.40253 0.40582 Eigenvalues --- 0.40816 0.40831 0.40900 0.41051 0.41076 Eigenvalues --- 0.43159 0.45394 0.45448 0.45701 0.45790 Eigenvalues --- 0.45840 0.45860 0.45927 0.45999 0.50052 Eigenvalues --- 0.50105 0.50300 0.50392 0.81111 Angle between quadratic step and forces= 75.54 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032249 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 3.11596 0.00002 0.00000 0.00012 0.00012 3.11609 R2 4.07600 -0.00000 0.00000 -0.00017 -0.00017 4.07582 R3 3.46997 -0.00000 0.00000 -0.00002 -0.00002 3.46995 R4 3.58891 -0.00000 0.00000 0.00001 0.00001 3.58892 R5 3.50957 -0.00000 0.00000 -0.00001 -0.00001 3.50956 R6 2.77189 -0.00001 0.00000 -0.00006 -0.00006 2.77183 R7 2.84825 -0.00001 0.00000 -0.00002 -0.00002 2.84823 R8 2.05974 0.00000 0.00000 0.00001 0.00001 2.05974 R9 2.84913 0.00000 0.00000 0.00002 0.00002 2.84915 R10 2.78131 0.00000 0.00000 0.00002 0.00002 2.78132 R11 2.05114 -0.00000 0.00000 0.00000 0.00000 2.05114 R12 2.29382 -0.00001 0.00000 -0.00002 -0.00002 2.29380 R13 2.57734 0.00000 0.00000 0.00000 0.00000 2.57734 R14 2.72914 -0.00000 0.00000 -0.00002 -0.00002 2.72913 R15 2.86112 0.00000 0.00000 0.00000 0.00000 2.86113 R16 2.06231 0.00000 0.00000 0.00000 0.00000 2.06231 R17 2.06262 -0.00000 0.00000 0.00000 0.00000 2.06262 R18 2.06348 -0.00000 0.00000 -0.00000 -0.00000 2.06348 R19 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R20 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R21 2.63757 -0.00000 0.00000 -0.00001 -0.00001 2.63757 R22 2.63714 0.00000 0.00000 0.00000 0.00000 2.63714 R23 2.62727 0.00000 0.00000 0.00001 0.00001 2.62728 R24 2.04664 0.00000 0.00000 -0.00000 -0.00000 2.04664 R25 2.63009 0.00000 0.00000 -0.00000 -0.00000 2.63009 R26 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R27 2.62817 0.00000 0.00000 0.00001 0.00001 2.62818 R28 2.04761 -0.00000 0.00000 -0.00000 -0.00000 2.04761 R29 2.62843 -0.00000 0.00000 -0.00000 -0.00000 2.62843 R30 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R31 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R32 2.63916 -0.00000 0.00000 -0.00001 -0.00001 2.63915 R33 2.63701 0.00000 0.00000 0.00001 0.00001 2.63702 R34 2.62499 0.00000 0.00000 0.00001 0.00001 2.62500 R35 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 R36 2.62812 -0.00000 0.00000 -0.00000 -0.00000 2.62812 R37 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 R38 2.62748 0.00000 0.00000 0.00000 0.00000 2.62749 R39 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R40 2.63017 0.00000 0.00000 -0.00000 -0.00000 2.63016 R41 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R42 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R43 2.64300 -0.00000 0.00000 -0.00001 -0.00001 2.64299 R44 2.64466 0.00000 0.00000 0.00001 0.00001 2.64467 R45 2.63388 0.00000 0.00000 0.00001 0.00001 2.63389 R46 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R47 2.62483 -0.00000 0.00000 -0.00000 -0.00000 2.62482 R48 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R49 2.63003 0.00000 0.00000 0.00001 0.00001 2.63004 R50 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R51 2.62542 -0.00000 0.00000 -0.00001 -0.00001 2.62541 R52 2.04828 -0.00000 0.00000 -0.00000 -0.00000 2.04828 R53 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 R54 2.64098 0.00000 0.00000 0.00000 0.00000 2.64098 R55 2.64543 -0.00000 0.00000 -0.00001 -0.00001 2.64542 R56 2.63067 -0.00000 0.00000 -0.00000 -0.00000 2.63067 R57 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R58 2.62434 0.00000 0.00000 0.00000 0.00000 2.62434 R59 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R60 2.63097 0.00000 0.00000 -0.00000 -0.00000 2.63097 R61 2.04772 -0.00000 0.00000 -0.00000 -0.00000 2.04772 R62 2.62441 0.00000 0.00000 0.00000 0.00000 2.62441 R63 2.04775 -0.00000 0.00000 -0.00000 -0.00000 2.04775 R64 2.04419 -0.00000 0.00000 -0.00000 -0.00000 2.04419 A1 1.25919 -0.00000 0.00000 -0.00000 -0.00000 1.25919 A2 2.05402 -0.00000 0.00000 -0.00008 -0.00008 2.05393 A3 1.57081 0.00000 0.00000 -0.00004 -0.00004 1.57078 A4 2.21690 0.00000 0.00000 0.00006 0.00006 2.21697 A5 1.64788 0.00000 0.00000 0.00004 0.00004 1.64792 A6 2.82672 -0.00000 0.00000 -0.00005 -0.00005 2.82667 A7 1.61056 0.00000 0.00000 0.00003 0.00003 1.61059 A8 1.68040 -0.00000 0.00000 0.00000 0.00000 1.68041 A9 1.98422 0.00000 0.00000 0.00004 0.00004 1.98426 A10 1.68691 -0.00000 0.00000 -0.00003 -0.00003 1.68688 A11 1.82890 -0.00000 0.00000 -0.00005 -0.00005 1.82885 A12 1.74516 0.00000 0.00000 -0.00001 -0.00001 1.74515 A13 1.87468 0.00000 0.00000 0.00004 0.00004 1.87471 A14 1.93967 -0.00000 0.00000 0.00003 0.00003 1.93970 A15 1.93172 -0.00000 0.00000 -0.00001 -0.00001 1.93171 A16 2.04243 -0.00000 0.00000 -0.00001 -0.00001 2.04242 A17 1.91784 -0.00000 0.00000 -0.00003 -0.00003 1.91781 A18 1.44451 0.00000 0.00000 0.00005 0.00005 1.44455 A19 2.09247 0.00000 0.00000 0.00010 0.00010 2.09258 A20 1.90588 -0.00000 0.00000 -0.00017 -0.00017 1.90571 A21 2.02689 -0.00000 0.00000 0.00002 0.00002 2.02691 A22 1.99541 -0.00000 0.00000 -0.00002 -0.00002 1.99538 A23 1.94931 0.00000 0.00000 0.00002 0.00002 1.94933 A24 2.20297 -0.00000 0.00000 -0.00002 -0.00002 2.20295 A25 1.94977 0.00000 0.00000 0.00002 0.00002 1.94979 A26 2.13004 -0.00000 0.00000 0.00000 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0.00321 D154 3.14132 -0.00000 0.00000 -0.00001 -0.00001 3.14132 D155 -3.13593 0.00000 0.00000 0.00007 0.00007 -3.13587 D156 -0.01446 0.00000 0.00000 0.00005 0.00005 -0.01441 D157 -0.03844 0.00000 0.00000 0.00000 0.00000 -0.03844 D158 3.08303 0.00000 0.00000 -0.00002 -0.00002 3.08302 D159 0.02808 0.00000 0.00000 0.00000 0.00000 0.02808 D160 -3.12408 0.00000 0.00000 0.00000 0.00000 -3.12408 D161 -3.11007 0.00000 0.00000 0.00001 0.00001 -3.11006 D162 0.02096 0.00000 0.00000 0.00001 0.00001 0.02096 D163 -0.02420 0.00000 0.00000 0.00000 0.00000 -0.02420 D164 3.12698 0.00000 0.00000 0.00000 0.00000 3.12698 D165 3.12804 0.00000 0.00000 0.00000 0.00000 3.12804 D166 -0.00396 0.00000 0.00000 0.00000 0.00000 -0.00396 D167 -0.01094 -0.00000 0.00000 -0.00000 -0.00000 -0.01094 D168 -3.13120 -0.00000 0.00000 -0.00000 -0.00000 -3.13120 D169 3.12106 -0.00000 0.00000 -0.00000 -0.00000 3.12106 D170 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00080 D171 0.04267 -0.00000 0.00000 -0.00000 -0.00000 0.04267 D172 -3.07905 0.00000 0.00000 0.00002 0.00002 -3.07903 D173 -3.12013 -0.00000 0.00000 0.00000 0.00000 -3.12013 D174 0.04134 0.00000 0.00000 0.00002 0.00002 0.04136 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001558 0.001800 YES RMS Displacement 0.000322 0.001200 YES Predicted change in Energy=-6.208992D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6489 -DE/DX = 0.0 ! ! R2 R(1,4) 2.1569 -DE/DX = 0.0 ! ! R3 R(1,28) 1.8362 -DE/DX = 0.0 ! ! R4 R(1,39) 1.8992 -DE/DX = 0.0 ! ! R5 R(1,50) 1.8572 -DE/DX = 0.0 ! ! R6 R(2,3) 1.4668 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5072 -DE/DX = 0.0 ! ! R8 R(3,16) 1.09 -DE/DX = 0.0 ! ! R9 R(3,17) 1.5077 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4718 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0854 -DE/DX = 0.0 ! ! R12 R(5,6) 1.2138 -DE/DX = 0.0 ! ! R13 R(5,7) 1.3639 -DE/DX = 0.0 ! ! R14 R(7,8) 1.4442 -DE/DX = 0.0 ! ! R15 R(8,9) 1.514 -DE/DX = 0.0 ! ! R16 R(8,13) 1.0913 -DE/DX = 0.0 ! ! R17 R(8,14) 1.0915 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0919 -DE/DX = 0.0 ! ! R19 R(9,11) 1.0917 -DE/DX = 0.0 ! ! R20 R(9,12) 1.0925 -DE/DX = 0.0 ! ! R21 R(17,18) 1.3957 -DE/DX = 0.0 ! ! R22 R(17,22) 1.3955 -DE/DX = 0.0 ! ! R23 R(18,19) 1.3903 -DE/DX = 0.0 ! ! R24 R(18,27) 1.083 -DE/DX = 0.0 ! ! R25 R(19,20) 1.3918 -DE/DX = 0.0 ! ! R26 R(19,26) 1.0839 -DE/DX = 0.0 ! ! R27 R(20,21) 1.3908 -DE/DX = 0.0 ! ! R28 R(20,25) 1.0835 -DE/DX = 0.0 ! ! R29 R(21,22) 1.3909 -DE/DX = 0.0 ! ! R30 R(21,24) 1.0837 -DE/DX = 0.0 ! ! R31 R(22,23) 1.0846 -DE/DX = 0.0 ! ! R32 R(28,29) 1.3966 -DE/DX = 0.0 ! ! R33 R(28,33) 1.3954 -DE/DX = 0.0 ! ! R34 R(29,30) 1.3891 -DE/DX = 0.0 ! ! R35 R(29,38) 1.0834 -DE/DX = 0.0 ! ! R36 R(30,31) 1.3907 -DE/DX = 0.0 ! ! R37 R(30,37) 1.0833 -DE/DX = 0.0 ! ! R38 R(31,32) 1.3904 -DE/DX = 0.0 ! ! R39 R(31,36) 1.0835 -DE/DX = 0.0 ! ! R40 R(32,33) 1.3918 -DE/DX = 0.0 ! ! R41 R(32,35) 1.0838 -DE/DX = 0.0 ! ! R42 R(33,34) 1.0819 -DE/DX = 0.0 ! ! R43 R(39,40) 1.3986 -DE/DX = 0.0 ! ! R44 R(39,44) 1.3995 -DE/DX = 0.0 ! ! R45 R(40,41) 1.3938 -DE/DX = 0.0 ! ! R46 R(40,49) 1.0802 -DE/DX = 0.0 ! ! R47 R(41,42) 1.389 -DE/DX = 0.0 ! ! R48 R(41,48) 1.0841 -DE/DX = 0.0 ! ! R49 R(42,43) 1.3918 -DE/DX = 0.0 ! ! R50 R(42,47) 1.0838 -DE/DX = 0.0 ! ! R51 R(43,44) 1.3893 -DE/DX = 0.0 ! ! R52 R(43,46) 1.0839 -DE/DX = 0.0 ! ! R53 R(44,45) 1.0835 -DE/DX = 0.0 ! ! R54 R(50,51) 1.3975 -DE/DX = 0.0 ! ! R55 R(50,55) 1.3999 -DE/DX = 0.0 ! ! R56 R(51,52) 1.3921 -DE/DX = 0.0 ! ! R57 R(51,60) 1.0811 -DE/DX = 0.0 ! ! R58 R(52,53) 1.3887 -DE/DX = 0.0 ! ! R59 R(52,59) 1.0835 -DE/DX = 0.0 ! ! R60 R(53,54) 1.3922 -DE/DX = 0.0 ! ! R61 R(53,58) 1.0836 -DE/DX = 0.0 ! ! R62 R(54,55) 1.3888 -DE/DX = 0.0 ! ! R63 R(54,57) 1.0836 -DE/DX = 0.0 ! ! R64 R(55,56) 1.0817 -DE/DX = 0.0 ! ! A1 A(2,1,4) 72.1462 -DE/DX = 0.0 ! ! A2 A(2,1,28) 117.6866 -DE/DX = 0.0 ! ! A3 A(2,1,39) 90.0009 -DE/DX = 0.0 ! ! A4 A(2,1,50) 127.0191 -DE/DX = 0.0 ! ! A5 A(4,1,28) 94.4164 -DE/DX = 0.0 ! ! A6 A(4,1,39) 161.9588 -DE/DX = 0.0 ! ! A7 A(4,1,50) 92.278 -DE/DX = 0.0 ! ! A8 A(28,1,39) 96.2801 -DE/DX = 0.0 ! ! A9 A(28,1,50) 113.6875 -DE/DX = 0.0 ! ! A10 A(39,1,50) 96.653 -DE/DX = 0.0 ! ! A11 A(1,2,3) 104.7882 -DE/DX = 0.0 ! ! A12 A(2,3,4) 99.9903 -DE/DX = 0.0 ! ! A13 A(2,3,16) 107.411 -DE/DX = 0.0 ! ! A14 A(2,3,17) 111.135 -DE/DX = 0.0 ! ! A15 A(4,3,16) 110.6795 -DE/DX = 0.0 ! ! A16 A(4,3,17) 117.0227 -DE/DX = 0.0 ! ! A17 A(16,3,17) 109.8839 -DE/DX = 0.0 ! ! A18 A(1,4,3) 82.7642 -DE/DX = 0.0 ! ! A19 A(1,4,5) 119.8899 -DE/DX = 0.0 ! ! A20 A(1,4,15) 109.1988 -DE/DX = 0.0 ! ! A21 A(3,4,5) 116.1321 -DE/DX = 0.0 ! ! A22 A(3,4,15) 114.3285 -DE/DX = 0.0 ! ! A23 A(5,4,15) 111.6873 -DE/DX = 0.0 ! ! A24 A(4,5,6) 126.2207 -DE/DX = 0.0 ! ! A25 A(4,5,7) 111.7136 -DE/DX = 0.0 ! ! A26 A(6,5,7) 122.0424 -DE/DX = 0.0 ! ! A27 A(5,7,8) 115.8681 -DE/DX = 0.0 ! ! A28 A(7,8,9) 107.7633 -DE/DX = 0.0 ! ! A29 A(7,8,13) 108.7398 -DE/DX = 0.0 ! ! A30 A(7,8,14) 108.782 -DE/DX = 0.0 ! ! A31 A(9,8,13) 111.8215 -DE/DX = 0.0 ! ! A32 A(9,8,14) 111.9682 -DE/DX = 0.0 ! ! A33 A(13,8,14) 107.689 -DE/DX = 0.0 ! ! A34 A(8,9,10) 111.1825 -DE/DX = 0.0 ! ! A35 A(8,9,11) 111.0708 -DE/DX = 0.0 ! ! A36 A(8,9,12) 109.709 -DE/DX = 0.0 ! ! A37 A(10,9,11) 108.4247 -DE/DX = 0.0 ! ! A38 A(10,9,12) 108.1196 -DE/DX = 0.0 ! ! A39 A(11,9,12) 108.2365 -DE/DX = 0.0 ! ! A40 A(3,17,18) 122.0306 -DE/DX = 0.0 ! ! A41 A(3,17,22) 119.1584 -DE/DX = 0.0 ! ! A42 A(18,17,22) 118.7782 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.5488 -DE/DX = 0.0 ! ! A44 A(17,18,27) 119.7698 -DE/DX = 0.0 ! ! A45 A(19,18,27) 119.6777 -DE/DX = 0.0 ! ! A46 A(18,19,20) 120.2934 -DE/DX = 0.0 ! ! A47 A(18,19,26) 119.705 -DE/DX = 0.0 ! ! A48 A(20,19,26) 120.0015 -DE/DX = 0.0 ! ! A49 A(19,20,21) 119.5341 -DE/DX = 0.0 ! ! A50 A(19,20,25) 120.2186 -DE/DX = 0.0 ! ! A51 A(21,20,25) 120.2463 -DE/DX = 0.0 ! ! A52 A(20,21,22) 120.0974 -DE/DX = 0.0 ! ! A53 A(20,21,24) 120.1241 -DE/DX = 0.0 ! ! A54 A(22,21,24) 119.7766 -DE/DX = 0.0 ! ! A55 A(17,22,21) 120.7449 -DE/DX = 0.0 ! ! A56 A(17,22,23) 119.4255 -DE/DX = 0.0 ! ! A57 A(21,22,23) 119.8296 -DE/DX = 0.0 ! ! A58 A(1,28,29) 116.9211 -DE/DX = 0.0 ! ! A59 A(1,28,33) 123.832 -DE/DX = 0.0 ! ! A60 A(29,28,33) 119.2467 -DE/DX = 0.0 ! ! A61 A(28,29,30) 120.3871 -DE/DX = 0.0 ! ! A62 A(28,29,38) 120.028 -DE/DX = 0.0 ! ! A63 A(30,29,38) 119.5849 -DE/DX = 0.0 ! ! A64 A(29,30,31) 120.2221 -DE/DX = 0.0 ! ! A65 A(29,30,37) 119.5875 -DE/DX = 0.0 ! ! A66 A(31,30,37) 120.1904 -DE/DX = 0.0 ! ! A67 A(30,31,32) 119.6278 -DE/DX = 0.0 ! ! A68 A(30,31,36) 120.1908 -DE/DX = 0.0 ! ! A69 A(32,31,36) 120.1814 -DE/DX = 0.0 ! ! A70 A(31,32,33) 120.3437 -DE/DX = 0.0 ! ! A71 A(31,32,35) 120.1429 -DE/DX = 0.0 ! ! A72 A(33,32,35) 119.513 -DE/DX = 0.0 ! ! A73 A(28,33,32) 120.1705 -DE/DX = 0.0 ! ! A74 A(28,33,34) 120.6073 -DE/DX = 0.0 ! ! A75 A(32,33,34) 119.2174 -DE/DX = 0.0 ! ! A76 A(1,39,40) 123.6826 -DE/DX = 0.0 ! ! A77 A(1,39,44) 118.5549 -DE/DX = 0.0 ! ! A78 A(40,39,44) 117.7514 -DE/DX = 0.0 ! ! A79 A(39,40,41) 120.9971 -DE/DX = 0.0 ! ! A80 A(39,40,49) 119.7065 -DE/DX = 0.0 ! ! A81 A(41,40,49) 119.2953 -DE/DX = 0.0 ! ! A82 A(40,41,42) 120.4085 -DE/DX = 0.0 ! ! A83 A(40,41,48) 119.4875 -DE/DX = 0.0 ! ! A84 A(42,41,48) 120.1037 -DE/DX = 0.0 ! ! A85 A(41,42,43) 119.3107 -DE/DX = 0.0 ! ! A86 A(41,42,47) 120.3857 -DE/DX = 0.0 ! ! A87 A(43,42,47) 120.3032 -DE/DX = 0.0 ! ! A88 A(42,43,44) 120.0956 -DE/DX = 0.0 ! ! A89 A(42,43,46) 120.1668 -DE/DX = 0.0 ! ! A90 A(44,43,46) 119.7373 -DE/DX = 0.0 ! ! A91 A(39,44,43) 121.4367 -DE/DX = 0.0 ! ! A92 A(39,44,45) 120.0443 -DE/DX = 0.0 ! ! A93 A(43,44,45) 118.5186 -DE/DX = 0.0 ! ! A94 A(1,50,51) 120.4575 -DE/DX = 0.0 ! ! A95 A(1,50,55) 120.8817 -DE/DX = 0.0 ! ! A96 A(51,50,55) 118.612 -DE/DX = 0.0 ! ! A97 A(50,51,52) 120.6555 -DE/DX = 0.0 ! ! A98 A(50,51,60) 120.2152 -DE/DX = 0.0 ! ! A99 A(52,51,60) 119.129 -DE/DX = 0.0 ! ! A100 A(51,52,53) 120.2312 -DE/DX = 0.0 ! ! A101 A(51,52,59) 119.5197 -DE/DX = 0.0 ! ! A102 A(53,52,59) 120.2463 -DE/DX = 0.0 ! ! A103 A(52,53,54) 119.5527 -DE/DX = 0.0 ! ! A104 A(52,53,58) 120.2516 -DE/DX = 0.0 ! ! A105 A(54,53,58) 120.1933 -DE/DX = 0.0 ! ! A106 A(53,54,55) 120.2983 -DE/DX = 0.0 ! ! A107 A(53,54,57) 120.1458 -DE/DX = 0.0 ! ! A108 A(55,54,57) 119.5448 -DE/DX = 0.0 ! ! A109 A(50,55,54) 120.5922 -DE/DX = 0.0 ! ! A110 A(50,55,56) 120.3042 -DE/DX = 0.0 ! ! A111 A(54,55,56) 119.0937 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -3.9283 -DE/DX = 0.0 ! ! D2 D(28,1,2,3) 81.6182 -DE/DX = 0.0 ! ! D3 D(39,1,2,3) 178.7148 -DE/DX = 0.0 ! ! D4 D(50,1,2,3) -82.9412 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 3.7257 -DE/DX = 0.0 ! ! D6 D(2,1,4,5) 119.7732 -DE/DX = 0.0 ! ! D7 D(2,1,4,15) -109.5728 -DE/DX = 0.0 ! ! D8 D(28,1,4,3) -113.9664 -DE/DX = 0.0 ! ! D9 D(28,1,4,5) 2.0811 -DE/DX = 0.0 ! ! D10 D(28,1,4,15) 132.7351 -DE/DX = 0.0 ! ! D11 D(39,1,4,3) 12.2887 -DE/DX = 0.0 ! ! D12 D(39,1,4,5) 128.3362 -DE/DX = 0.0 ! ! D13 D(39,1,4,15) -101.0098 -DE/DX = 0.0 ! ! D14 D(50,1,4,3) 132.0587 -DE/DX = 0.0 ! ! D15 D(50,1,4,5) -111.8938 -DE/DX = 0.0 ! ! D16 D(50,1,4,15) 18.7602 -DE/DX = 0.0 ! ! D17 D(2,1,28,29) 17.5818 -DE/DX = 0.0 ! ! D18 D(2,1,28,33) -162.2336 -DE/DX = 0.0 ! ! D19 D(4,1,28,29) 89.7191 -DE/DX = 0.0 ! ! D20 D(4,1,28,33) -90.0963 -DE/DX = 0.0 ! ! D21 D(39,1,28,29) -75.7296 -DE/DX = 0.0 ! ! D22 D(39,1,28,33) 104.455 -DE/DX = 0.0 ! ! D23 D(50,1,28,29) -175.8408 -DE/DX = 0.0 ! ! D24 D(50,1,28,33) 4.3438 -DE/DX = 0.0 ! ! D25 D(2,1,39,40) 15.5881 -DE/DX = 0.0 ! ! D26 D(2,1,39,44) -165.652 -DE/DX = 0.0 ! ! D27 D(4,1,39,40) 7.4403 -DE/DX = 0.0 ! ! D28 D(4,1,39,44) -173.7998 -DE/DX = 0.0 ! ! D29 D(28,1,39,40) 133.4565 -DE/DX = 0.0 ! ! D30 D(28,1,39,44) -47.7836 -DE/DX = 0.0 ! ! D31 D(50,1,39,40) -111.7247 -DE/DX = 0.0 ! ! D32 D(50,1,39,44) 67.0352 -DE/DX = 0.0 ! ! D33 D(2,1,50,51) -64.4514 -DE/DX = 0.0 ! ! D34 D(2,1,50,55) 112.9754 -DE/DX = 0.0 ! ! D35 D(4,1,50,51) -133.7012 -DE/DX = 0.0 ! ! D36 D(4,1,50,55) 43.7256 -DE/DX = 0.0 ! ! D37 D(28,1,50,51) 130.4671 -DE/DX = 0.0 ! ! D38 D(28,1,50,55) -52.1061 -DE/DX = 0.0 ! ! D39 D(39,1,50,51) 30.5959 -DE/DX = 0.0 ! ! D40 D(39,1,50,55) -151.9774 -DE/DX = 0.0 ! ! D41 D(1,2,3,4) 5.4371 -DE/DX = 0.0 ! ! D42 D(1,2,3,16) -110.0962 -DE/DX = 0.0 ! ! D43 D(1,2,3,17) 129.6801 -DE/DX = 0.0 ! ! D44 D(2,3,4,1) -4.0483 -DE/DX = 0.0 ! ! D45 D(2,3,4,5) -123.8661 -DE/DX = 0.0 ! ! D46 D(2,3,4,15) 103.7934 -DE/DX = 0.0 ! ! D47 D(16,3,4,1) 108.9836 -DE/DX = 0.0 ! ! D48 D(16,3,4,5) -10.8341 -DE/DX = 0.0 ! ! D49 D(16,3,4,15) -143.1746 -DE/DX = 0.0 ! ! D50 D(17,3,4,1) -124.1032 -DE/DX = 0.0 ! ! D51 D(17,3,4,5) 116.0791 -DE/DX = 0.0 ! ! D52 D(17,3,4,15) -16.2614 -DE/DX = 0.0 ! ! D53 D(2,3,17,18) -38.7398 -DE/DX = 0.0 ! ! D54 D(2,3,17,22) 143.3687 -DE/DX = 0.0 ! ! D55 D(4,3,17,18) 75.2106 -DE/DX = 0.0 ! ! D56 D(4,3,17,22) -102.6809 -DE/DX = 0.0 ! ! D57 D(16,3,17,18) -157.4876 -DE/DX = 0.0 ! ! D58 D(16,3,17,22) 24.621 -DE/DX = 0.0 ! ! D59 D(1,4,5,6) -82.0871 -DE/DX = 0.0 ! ! D60 D(1,4,5,7) 96.1751 -DE/DX = 0.0 ! ! D61 D(3,4,5,6) 14.8147 -DE/DX = 0.0 ! ! D62 D(3,4,5,7) -166.923 -DE/DX = 0.0 ! ! D63 D(15,4,5,6) 148.3604 -DE/DX = 0.0 ! ! D64 D(15,4,5,7) -33.3773 -DE/DX = 0.0 ! ! D65 D(4,5,7,8) -177.9015 -DE/DX = 0.0 ! ! D66 D(6,5,7,8) 0.4447 -DE/DX = 0.0 ! ! D67 D(5,7,8,9) -178.6315 -DE/DX = 0.0 ! ! D68 D(5,7,8,13) -57.2417 -DE/DX = 0.0 ! ! D69 D(5,7,8,14) 59.7769 -DE/DX = 0.0 ! ! D70 D(7,8,9,10) -60.9039 -DE/DX = 0.0 ! ! D71 D(7,8,9,11) 59.9302 -DE/DX = 0.0 ! ! D72 D(7,8,9,12) 179.5506 -DE/DX = 0.0 ! ! D73 D(13,8,9,10) 179.646 -DE/DX = 0.0 ! ! D74 D(13,8,9,11) -59.5199 -DE/DX = 0.0 ! ! D75 D(13,8,9,12) 60.1005 -DE/DX = 0.0 ! ! D76 D(14,8,9,10) 58.6856 -DE/DX = 0.0 ! ! D77 D(14,8,9,11) 179.5197 -DE/DX = 0.0 ! ! D78 D(14,8,9,12) -60.8599 -DE/DX = 0.0 ! ! D79 D(3,17,18,19) -177.573 -DE/DX = 0.0 ! ! D80 D(3,17,18,27) 3.1254 -DE/DX = 0.0 ! ! D81 D(22,17,18,19) 0.3262 -DE/DX = 0.0 ! ! D82 D(22,17,18,27) -178.9754 -DE/DX = 0.0 ! ! D83 D(3,17,22,21) 177.3183 -DE/DX = 0.0 ! ! D84 D(3,17,22,23) -2.6298 -DE/DX = 0.0 ! ! D85 D(18,17,22,21) -0.6423 -DE/DX = 0.0 ! ! D86 D(18,17,22,23) 179.4096 -DE/DX = 0.0 ! ! D87 D(17,18,19,20) 0.1431 -DE/DX = 0.0 ! ! D88 D(17,18,19,26) -179.7253 -DE/DX = 0.0 ! ! D89 D(27,18,19,20) 179.4453 -DE/DX = 0.0 ! ! D90 D(27,18,19,26) -0.423 -DE/DX = 0.0 ! ! D91 D(18,19,20,21) -0.3026 -DE/DX = 0.0 ! ! D92 D(18,19,20,25) -179.9398 -DE/DX = 0.0 ! ! D93 D(26,19,20,21) 179.5653 -DE/DX = 0.0 ! ! D94 D(26,19,20,25) -0.0718 -DE/DX = 0.0 ! ! D95 D(19,20,21,22) -0.0111 -DE/DX = 0.0 ! ! D96 D(19,20,21,24) -179.5192 -DE/DX = 0.0 ! ! D97 D(25,20,21,22) 179.626 -DE/DX = 0.0 ! ! D98 D(25,20,21,24) 0.1179 -DE/DX = 0.0 ! ! D99 D(20,21,22,17) 0.4894 -DE/DX = 0.0 ! ! D100 D(20,21,22,23) -179.5626 -DE/DX = 0.0 ! ! D101 D(24,21,22,17) 179.9993 -DE/DX = 0.0 ! ! D102 D(24,21,22,23) -0.0528 -DE/DX = 0.0 ! ! D103 D(1,28,29,30) -179.7457 -DE/DX = 0.0 ! ! D104 D(1,28,29,38) 0.3666 -DE/DX = 0.0 ! ! D105 D(33,28,29,30) 0.0786 -DE/DX = 0.0 ! ! D106 D(33,28,29,38) -179.8092 -DE/DX = 0.0 ! ! D107 D(1,28,33,32) -179.8577 -DE/DX = 0.0 ! ! D108 D(1,28,33,34) -0.6613 -DE/DX = 0.0 ! ! D109 D(29,28,33,32) 0.331 -DE/DX = 0.0 ! ! D110 D(29,28,33,34) 179.5274 -DE/DX = 0.0 ! ! D111 D(28,29,30,31) -0.3437 -DE/DX = 0.0 ! ! D112 D(28,29,30,37) 179.563 -DE/DX = 0.0 ! ! D113 D(38,29,30,31) 179.5445 -DE/DX = 0.0 ! ! D114 D(38,29,30,37) -0.5488 -DE/DX = 0.0 ! ! D115 D(29,30,31,32) 0.1971 -DE/DX = 0.0 ! ! D116 D(29,30,31,36) -179.7999 -DE/DX = 0.0 ! ! D117 D(37,30,31,32) -179.709 -DE/DX = 0.0 ! ! D118 D(37,30,31,36) 0.294 -DE/DX = 0.0 ! ! D119 D(30,31,32,33) 0.2135 -DE/DX = 0.0 ! ! D120 D(30,31,32,35) -179.5645 -DE/DX = 0.0 ! ! D121 D(36,31,32,33) -179.7895 -DE/DX = 0.0 ! ! D122 D(36,31,32,35) 0.4326 -DE/DX = 0.0 ! ! D123 D(31,32,33,28) -0.4793 -DE/DX = 0.0 ! ! D124 D(31,32,33,34) -179.6868 -DE/DX = 0.0 ! ! D125 D(35,32,33,28) 179.3001 -DE/DX = 0.0 ! ! D126 D(35,32,33,34) 0.0925 -DE/DX = 0.0 ! ! D127 D(1,39,40,41) 178.7439 -DE/DX = 0.0 ! ! D128 D(1,39,40,49) -1.6435 -DE/DX = 0.0 ! ! D129 D(44,39,40,41) -0.0253 -DE/DX = 0.0 ! ! D130 D(44,39,40,49) 179.5873 -DE/DX = 0.0 ! ! D131 D(1,39,44,43) -178.8039 -DE/DX = 0.0 ! ! D132 D(1,39,44,45) 1.4365 -DE/DX = 0.0 ! ! D133 D(40,39,44,43) 0.0301 -DE/DX = 0.0 ! ! D134 D(40,39,44,45) -179.7295 -DE/DX = 0.0 ! ! D135 D(39,40,41,42) 0.0014 -DE/DX = 0.0 ! ! D136 D(39,40,41,48) 179.796 -DE/DX = 0.0 ! ! D137 D(49,40,41,42) -179.6127 -DE/DX = 0.0 ! ! D138 D(49,40,41,48) 0.1819 -DE/DX = 0.0 ! ! D139 D(40,41,42,43) 0.0185 -DE/DX = 0.0 ! ! D140 D(40,41,42,47) 179.8021 -DE/DX = 0.0 ! ! D141 D(48,41,42,43) -179.7749 -DE/DX = 0.0 ! ! D142 D(48,41,42,47) 0.0088 -DE/DX = 0.0 ! ! D143 D(41,42,43,44) -0.0138 -DE/DX = 0.0 ! ! D144 D(41,42,43,46) 179.7671 -DE/DX = 0.0 ! ! D145 D(47,42,43,44) -179.7976 -DE/DX = 0.0 ! ! D146 D(47,42,43,46) -0.0167 -DE/DX = 0.0 ! ! D147 D(42,43,44,39) -0.0109 -DE/DX = 0.0 ! ! D148 D(42,43,44,45) 179.7522 -DE/DX = 0.0 ! ! D149 D(46,43,44,39) -179.7927 -DE/DX = 0.0 ! ! D150 D(46,43,44,45) -0.0296 -DE/DX = 0.0 ! ! D151 D(1,50,51,52) 177.6684 -DE/DX = 0.0 ! ! D152 D(1,50,51,60) -2.531 -DE/DX = 0.0 ! ! D153 D(55,50,51,52) 0.184 -DE/DX = 0.0 ! ! D154 D(55,50,51,60) 179.9846 -DE/DX = 0.0 ! ! D155 D(1,50,55,54) -179.6758 -DE/DX = 0.0 ! ! D156 D(1,50,55,56) -0.8284 -DE/DX = 0.0 ! ! D157 D(51,50,55,54) -2.2025 -DE/DX = 0.0 ! ! D158 D(51,50,55,56) 176.6449 -DE/DX = 0.0 ! ! D159 D(50,51,52,53) 1.6091 -DE/DX = 0.0 ! ! D160 D(50,51,52,59) -178.9966 -DE/DX = 0.0 ! ! D161 D(60,51,52,53) -178.1937 -DE/DX = 0.0 ! ! D162 D(60,51,52,59) 1.2007 -DE/DX = 0.0 ! ! D163 D(51,52,53,54) -1.3868 -DE/DX = 0.0 ! ! D164 D(51,52,53,58) 179.1628 -DE/DX = 0.0 ! ! D165 D(59,52,53,54) 179.2232 -DE/DX = 0.0 ! ! D166 D(59,52,53,58) -0.2271 -DE/DX = 0.0 ! ! D167 D(52,53,54,55) -0.6269 -DE/DX = 0.0 ! ! D168 D(52,53,54,57) -179.4047 -DE/DX = 0.0 ! ! D169 D(58,53,54,55) 178.8238 -DE/DX = 0.0 ! ! D170 D(58,53,54,57) 0.046 -DE/DX = 0.0 ! ! D171 D(53,54,55,50) 2.4448 -DE/DX = 0.0 ! ! D172 D(53,54,55,56) -176.4164 -DE/DX = 0.0 ! ! D173 D(57,54,55,50) -178.77 -DE/DX = 0.0 ! ! D174 D(57,54,55,56) 2.3688 -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 0.125995D+01 0.320247D+01 0.106823D+02 x -0.117232D+00 -0.297974D+00 -0.993934D+00 y 0.498985D+00 0.126829D+01 0.423058D+01 z -0.115097D+01 -0.292548D+01 -0.975836D+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 0.375329D+03 0.556180D+02 0.618833D+02 aniso 0.486723D+02 0.721249D+01 0.802498D+01 xx 0.377218D+03 0.558979D+02 0.621948D+02 yx -0.170215D+02 -0.252233D+01 -0.280647D+01 yy 0.378595D+03 0.561020D+02 0.624218D+02 zx 0.337531D+01 0.500170D+00 0.556514D+00 zy 0.216364D+02 0.320618D+01 0.356736D+01 zz 0.370173D+03 0.548540D+02 0.610334D+02 ---------------------------------------------------------------------- Dipole orientation: 15 -0.03927254 0.02065262 0.01100153 8 -0.29845427 -1.24949605 -2.82250712 6 2.31189849 -1.54481411 -3.70694275 6 3.72079292 -0.74142987 -1.36554690 6 5.53096012 1.34649918 -1.68100887 8 5.65652339 2.77235585 -3.47343218 8 7.08361805 1.57939776 0.36293381 6 8.87275965 3.63820520 0.27070832 6 10.44631484 3.53479405 2.65802159 1 9.26807472 3.75436524 4.33775144 1 11.45921937 1.74327256 2.80169595 1 11.83476081 5.06263289 2.64346619 1 10.03307589 3.43234076 -1.42175036 1 7.83487560 5.41313082 0.10694583 1 4.53050511 -2.29109179 -0.29312682 1 2.60298729 -0.19078280 -5.23153379 6 2.78170852 -4.18951196 -4.65689896 6 1.75367898 -6.30676644 -3.46644555 6 2.30171423 -8.72490520 -4.33525798 6 3.89031508 -9.06305516 -6.40392486 6 4.91775887 -6.96342765 -7.60526526 6 4.35769205 -4.54508489 -6.74120895 1 5.15275284 -2.91292103 -7.69255965 1 6.14518451 -7.20524960 -9.22674012 1 4.31442291 -10.94863480 -7.08026772 1 1.48250210 -10.35059061 -3.39651466 1 0.50157885 -6.06469285 -1.86570717 6 0.43659617 3.45252091 0.20209074 6 -0.15275135 4.86223803 -1.94977879 6 0.16519800 7.46788860 -1.95837348 6 1.06182795 8.69824029 0.18389722 6 1.64611049 7.30455354 2.33329652 6 1.34570536 4.69162566 2.34498102 1 1.80164714 3.64222307 4.03935636 1 2.33333639 8.24868170 4.01591730 1 1.30366062 10.73133793 0.17815788 1 -0.28693471 8.53579779 -3.64541522 1 -0.86575997 3.92545677 -3.62469326 6 -3.61548228 0.10343842 0.30107155 6 -5.24524537 -1.26575971 -1.26564384 6 -7.85532923 -1.16464330 -0.92715656 6 -8.89120924 0.30672479 0.98379951 6 -7.29544267 1.68142529 2.55885074 6 -4.69481974 1.57545319 2.21481637 1 -3.49808153 2.67099107 3.46373225 1 -8.07598621 2.84378370 4.05388799 1 -10.92112028 0.38958512 1.24254726 1 -9.07605127 -2.23981675 -2.17238401 1 -4.47679290 -2.41172036 -2.77005116 6 0.57487563 -1.65828602 3.03110933 6 -1.18502280 -3.37936729 3.98787932 6 -0.69236809 -4.70985426 6.20316926 6 1.53535327 -4.29399056 7.52660184 6 3.29769020 -2.57751297 6.59393515 6 2.84506716 -1.30650833 4.34288805 1 4.28655327 -0.06472465 3.59536567 1 5.05007545 -2.25253498 7.60230113 1 1.90790537 -5.31060868 9.26465741 1 -2.06792852 -6.05846544 6.89716787 1 -2.95432976 -3.68885963 3.01455301 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.125995D+01 0.320247D+01 0.106823D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.125995D+01 0.320247D+01 0.106823D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.375329D+03 0.556180D+02 0.618833D+02 aniso 0.486723D+02 0.721249D+01 0.802498D+01 xx 0.375802D+03 0.556881D+02 0.619614D+02 yx 0.156365D+02 0.231709D+01 0.257811D+01 yy 0.392456D+03 0.581560D+02 0.647072D+02 zx -0.114865D+02 -0.170213D+01 -0.189387D+01 zy 0.105618D+02 0.156510D+01 0.174141D+01 zz 0.357728D+03 0.530099D+02 0.589814D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C29H27O3P1\BESSELMAN\30 -Jan-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 311+G(2d,p) Freq\\C29H27O3P Wittig lab trans-oxaphosphetane B3LYP/6-31 1+G(2d,p)\\0,1\P,-0.0214402568,-0.0081276679,-0.0077127932\O,-0.005514 8328,0.0124436964,1.6409784649\C,1.4161314107,-0.0028434014,2.00188563 78\C,2.0348420472,0.1119228143,0.6322982417\C,2.9826626818,-0.95006319 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GROWING OLD ISN'T SO BAD -- WHEN YOU CONSIDER THE ALTERNATIVE. -- MAURICE CHEVALIER Job cpu time: 3 days 6 hours 21 minutes 43.5 seconds. Elapsed time: 3 days 6 hours 30 minutes 45.4 seconds. File lengths (MBytes): RWF= 4800 Int= 0 D2E= 0 Chk= 94 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 30 06:54:40 2024.