Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-77271/773/Gau-756785.inp" -scrdir="/scratch/webmo-77271/773/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 756786. 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 21-Aug-2025 ****************************************** %NProcShared=32 Will use up to 32 processors via shared memory. %Mem=16GB ---------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(SMD,Solvent=Acetone) ---------------------------------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=32201,71=1,72=19,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=19/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=32205,71=1,72=19,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=19/2; 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; --------- 2CzIPN_C2 --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 N 6 B6 1 A5 2 D4 0 C 7 B7 6 A6 1 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 C 11 B11 10 A10 9 D9 0 C 8 B12 9 A11 10 D10 0 C 13 B13 8 A12 9 D11 0 C 14 B14 13 A13 8 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 C 17 B17 16 A16 15 D15 0 C 14 B18 15 A17 16 D16 0 H 19 B19 14 A18 15 D17 0 H 18 B20 17 A19 16 D18 0 H 17 B21 16 A20 15 D19 0 H 16 B22 15 A21 14 D20 0 H 12 B23 13 A22 8 D21 0 H 11 B24 10 A23 9 D22 0 H 10 B25 9 A24 8 D23 0 H 9 B26 8 A25 13 D24 0 C 5 B27 4 A26 3 D25 0 N 28 B28 5 A27 4 D26 0 H 4 B29 3 A28 2 D27 0 C 3 B30 2 A29 1 D28 0 N 31 B31 3 A30 2 D29 0 N 2 B32 1 A31 6 D30 0 C 33 B33 2 A32 1 D31 0 C 34 B34 33 A33 2 D32 0 C 35 B35 34 A34 33 D33 0 C 36 B36 35 A35 34 D34 0 C 37 B37 36 A36 35 D35 0 C 34 B38 35 A37 36 D36 0 C 39 B39 34 A38 35 D37 0 C 40 B40 39 A39 34 D38 0 C 41 B41 40 A40 39 D39 0 C 42 B42 41 A41 40 D40 0 C 43 B43 42 A42 41 D41 0 C 40 B44 41 A43 42 D42 0 H 45 B45 40 A44 41 D43 0 H 44 B46 43 A45 42 D44 0 H 43 B47 42 A46 41 D45 0 H 42 B48 41 A47 40 D46 0 H 38 B49 39 A48 34 D47 0 H 37 B50 36 A49 35 D48 0 H 36 B51 35 A50 34 D49 0 H 35 B52 34 A51 39 D50 0 H 1 B53 2 A52 3 D51 0 Variables: B1 1.40013 B2 1.42044 B3 1.40334 B4 1.40334 B5 1.40013 B6 1.41218 B7 1.41854 B8 1.39692 B9 1.39785 B10 1.40753 B11 1.39616 B12 1.42014 B13 1.45357 B14 1.42025 B15 1.39754 B16 1.39836 B17 1.40758 B18 1.40081 B19 1.08525 B20 1.08476 B21 1.08501 B22 1.08386 B23 1.08528 B24 1.08473 B25 1.0849 B26 1.08349 B27 1.42909 B28 1.17375 B29 1.08331 B30 1.42909 B31 1.17375 B32 1.41218 B33 1.4172 B34 1.39754 B35 1.39836 B36 1.40758 B37 1.39662 B38 1.42025 B39 1.45357 B40 1.42014 B41 1.39692 B42 1.39785 B43 1.40753 B44 1.40089 B45 1.08528 B46 1.08473 B47 1.0849 B48 1.08349 B49 1.08525 B50 1.08476 B51 1.08501 B52 1.08386 B53 1.08265 A1 119.08193 A2 119.2074 A3 121.49165 A4 121.84976 A5 119.52882 A6 126.23743 A7 129.70699 A8 117.663 A9 121.33359 A10 120.63765 A11 121.77874 A12 107.35922 A13 107.29208 A14 121.83341 A15 117.65163 A16 121.29448 A17 119.44455 A18 120.44992 A19 119.52909 A20 119.14693 A21 121.71171 A22 120.45206 A23 119.53148 A24 119.11307 A25 121.82661 A26 118.90334 A27 177.81999 A28 119.25418 A29 121.84328 A30 177.81999 A31 119.52882 A32 125.23334 A33 129.60386 A34 117.65163 A35 121.29448 A36 120.66417 A37 121.83341 A38 107.29208 A39 107.35922 A40 121.77874 A41 117.663 A42 121.33359 A43 119.49752 A44 120.45206 A45 119.53148 A46 119.11307 A47 121.82661 A48 120.44992 A49 119.52909 A50 119.14693 A51 121.71171 A52 119.07512 D1 2.62755 D2 -1.32221 D3 -1.32131 D4 -179.80396 D5 -120.88381 D6 -0.94776 D7 178.25503 D8 -0.50358 D9 -0.46488 D10 1.51139 D11 177.29054 D12 -0.48234 D13 178.79704 D14 0.98668 D15 -0.41196 D16 -0.88001 D17 179.83949 D18 -179.93984 D19 179.85966 D20 -178.59313 D21 -179.87887 D22 179.79904 D23 179.44438 D24 -178.70977 D25 176.25773 D26 -28.31803 D27 178.67779 D28 -174.87843 D29 149.1953 D30 -179.80396 D31 53.92691 D32 5.77002 D33 178.4555 D34 -0.41196 D35 -0.27125 D36 0.98668 D37 178.79704 D38 -0.48234 D39 177.29054 D40 1.51139 D41 -0.50358 D42 -1.55584 D43 -179.87887 D44 179.79904 D45 179.44438 D46 -178.70977 D47 179.83949 D48 -179.93984 D49 179.85966 D50 -178.59313 D51 178.67869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4001 estimate D2E/DX2 ! ! R2 R(1,6) 1.4001 estimate D2E/DX2 ! ! R3 R(1,54) 1.0827 estimate D2E/DX2 ! ! R4 R(2,3) 1.4204 estimate D2E/DX2 ! ! R5 R(2,33) 1.4122 estimate D2E/DX2 ! ! R6 R(3,4) 1.4033 estimate D2E/DX2 ! ! R7 R(3,31) 1.4291 estimate D2E/DX2 ! ! R8 R(4,5) 1.4033 estimate D2E/DX2 ! ! R9 R(4,30) 1.0833 estimate D2E/DX2 ! ! R10 R(5,6) 1.4204 estimate D2E/DX2 ! ! R11 R(5,28) 1.4291 estimate D2E/DX2 ! ! R12 R(6,7) 1.4122 estimate D2E/DX2 ! ! R13 R(7,8) 1.4185 estimate D2E/DX2 ! ! R14 R(7,15) 1.4172 estimate D2E/DX2 ! ! R15 R(8,9) 1.3969 estimate D2E/DX2 ! ! R16 R(8,13) 1.4201 estimate D2E/DX2 ! ! R17 R(9,10) 1.3979 estimate D2E/DX2 ! ! R18 R(9,27) 1.0835 estimate D2E/DX2 ! ! R19 R(10,11) 1.4075 estimate D2E/DX2 ! ! R20 R(10,26) 1.0849 estimate D2E/DX2 ! ! R21 R(11,12) 1.3962 estimate D2E/DX2 ! ! R22 R(11,25) 1.0847 estimate D2E/DX2 ! ! R23 R(12,13) 1.4009 estimate D2E/DX2 ! ! R24 R(12,24) 1.0853 estimate D2E/DX2 ! ! R25 R(13,14) 1.4536 estimate D2E/DX2 ! ! R26 R(14,15) 1.4202 estimate D2E/DX2 ! ! R27 R(14,19) 1.4008 estimate D2E/DX2 ! ! R28 R(15,16) 1.3975 estimate D2E/DX2 ! ! R29 R(16,17) 1.3984 estimate D2E/DX2 ! ! R30 R(16,23) 1.0839 estimate D2E/DX2 ! ! R31 R(17,18) 1.4076 estimate D2E/DX2 ! ! R32 R(17,22) 1.085 estimate D2E/DX2 ! ! R33 R(18,19) 1.3966 estimate D2E/DX2 ! ! R34 R(18,21) 1.0848 estimate D2E/DX2 ! ! R35 R(19,20) 1.0853 estimate D2E/DX2 ! ! R36 R(28,29) 1.1737 estimate D2E/DX2 ! ! R37 R(31,32) 1.1737 estimate D2E/DX2 ! ! R38 R(33,34) 1.4172 estimate D2E/DX2 ! ! R39 R(33,41) 1.4185 estimate D2E/DX2 ! ! R40 R(34,35) 1.3975 estimate D2E/DX2 ! ! R41 R(34,39) 1.4202 estimate D2E/DX2 ! ! R42 R(35,36) 1.3984 estimate D2E/DX2 ! ! R43 R(35,53) 1.0839 estimate D2E/DX2 ! ! R44 R(36,37) 1.4076 estimate D2E/DX2 ! ! R45 R(36,52) 1.085 estimate D2E/DX2 ! ! R46 R(37,38) 1.3966 estimate D2E/DX2 ! ! R47 R(37,51) 1.0848 estimate D2E/DX2 ! ! R48 R(38,39) 1.4008 estimate D2E/DX2 ! ! R49 R(38,50) 1.0853 estimate D2E/DX2 ! ! R50 R(39,40) 1.4536 estimate D2E/DX2 ! ! R51 R(40,41) 1.4201 estimate D2E/DX2 ! ! R52 R(40,45) 1.4009 estimate D2E/DX2 ! ! R53 R(41,42) 1.3969 estimate D2E/DX2 ! ! R54 R(42,43) 1.3979 estimate D2E/DX2 ! ! R55 R(42,49) 1.0835 estimate D2E/DX2 ! ! R56 R(43,44) 1.4075 estimate D2E/DX2 ! ! R57 R(43,48) 1.0849 estimate D2E/DX2 ! ! R58 R(44,45) 1.3962 estimate D2E/DX2 ! ! R59 R(44,47) 1.0847 estimate D2E/DX2 ! ! R60 R(45,46) 1.0853 estimate D2E/DX2 ! ! A1 A(2,1,6) 121.8498 estimate D2E/DX2 ! ! A2 A(2,1,54) 119.0751 estimate D2E/DX2 ! ! A3 A(6,1,54) 119.0751 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.0819 estimate D2E/DX2 ! ! A5 A(1,2,33) 119.5288 estimate D2E/DX2 ! ! A6 A(3,2,33) 121.3714 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.2074 estimate D2E/DX2 ! ! A8 A(2,3,31) 121.8433 estimate D2E/DX2 ! ! A9 A(4,3,31) 118.9033 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.4916 estimate D2E/DX2 ! ! A11 A(3,4,30) 119.2542 estimate D2E/DX2 ! ! A12 A(5,4,30) 119.2542 estimate D2E/DX2 ! ! A13 A(4,5,6) 119.2074 estimate D2E/DX2 ! ! A14 A(4,5,28) 118.9033 estimate D2E/DX2 ! ! A15 A(6,5,28) 121.8433 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.0819 estimate D2E/DX2 ! ! A17 A(1,6,7) 119.5288 estimate D2E/DX2 ! ! A18 A(5,6,7) 121.3714 estimate D2E/DX2 ! ! A19 A(6,7,8) 126.2374 estimate D2E/DX2 ! ! A20 A(6,7,15) 125.2333 estimate D2E/DX2 ! ! A21 A(8,7,15) 108.3661 estimate D2E/DX2 ! ! A22 A(7,8,9) 129.707 estimate D2E/DX2 ! ! A23 A(7,8,13) 108.4505 estimate D2E/DX2 ! ! A24 A(9,8,13) 121.7787 estimate D2E/DX2 ! ! A25 A(8,9,10) 117.663 estimate D2E/DX2 ! ! A26 A(8,9,27) 121.8266 estimate D2E/DX2 ! ! A27 A(10,9,27) 120.51 estimate D2E/DX2 ! ! A28 A(9,10,11) 121.3336 estimate D2E/DX2 ! ! A29 A(9,10,26) 119.1131 estimate D2E/DX2 ! ! A30 A(11,10,26) 119.5533 estimate D2E/DX2 ! ! A31 A(10,11,12) 120.6376 estimate D2E/DX2 ! ! A32 A(10,11,25) 119.5315 estimate D2E/DX2 ! ! A33 A(12,11,25) 119.8303 estimate D2E/DX2 ! ! A34 A(11,12,13) 119.0704 estimate D2E/DX2 ! ! A35 A(11,12,24) 120.4761 estimate D2E/DX2 ! ! A36 A(13,12,24) 120.4521 estimate D2E/DX2 ! ! A37 A(8,13,12) 119.4975 estimate D2E/DX2 ! ! A38 A(8,13,14) 107.3592 estimate D2E/DX2 ! ! A39 A(12,13,14) 133.13 estimate D2E/DX2 ! ! A40 A(13,14,15) 107.2921 estimate D2E/DX2 ! ! A41 A(13,14,19) 133.2623 estimate D2E/DX2 ! ! A42 A(15,14,19) 119.4445 estimate D2E/DX2 ! ! A43 A(7,15,14) 108.5241 estimate D2E/DX2 ! ! A44 A(7,15,16) 129.6039 estimate D2E/DX2 ! ! A45 A(14,15,16) 121.8334 estimate D2E/DX2 ! ! A46 A(15,16,17) 117.6516 estimate D2E/DX2 ! ! A47 A(15,16,23) 121.7117 estimate D2E/DX2 ! ! A48 A(17,16,23) 120.6353 estimate D2E/DX2 ! ! A49 A(16,17,18) 121.2945 estimate D2E/DX2 ! ! A50 A(16,17,22) 119.1469 estimate D2E/DX2 ! ! A51 A(18,17,22) 119.558 estimate D2E/DX2 ! ! A52 A(17,18,19) 120.6642 estimate D2E/DX2 ! ! A53 A(17,18,21) 119.5291 estimate D2E/DX2 ! ! A54 A(19,18,21) 119.8059 estimate D2E/DX2 ! ! A55 A(14,19,18) 119.1043 estimate D2E/DX2 ! ! A56 A(14,19,20) 120.4499 estimate D2E/DX2 ! ! A57 A(18,19,20) 120.445 estimate D2E/DX2 ! ! A58 A(2,33,34) 125.2333 estimate D2E/DX2 ! ! A59 A(2,33,41) 126.2374 estimate D2E/DX2 ! ! A60 A(34,33,41) 108.3661 estimate D2E/DX2 ! ! A61 A(33,34,35) 129.6039 estimate D2E/DX2 ! ! A62 A(33,34,39) 108.5241 estimate D2E/DX2 ! ! A63 A(35,34,39) 121.8334 estimate D2E/DX2 ! ! A64 A(34,35,36) 117.6516 estimate D2E/DX2 ! ! A65 A(34,35,53) 121.7117 estimate D2E/DX2 ! ! A66 A(36,35,53) 120.6353 estimate D2E/DX2 ! ! A67 A(35,36,37) 121.2945 estimate D2E/DX2 ! ! A68 A(35,36,52) 119.1469 estimate D2E/DX2 ! ! A69 A(37,36,52) 119.558 estimate D2E/DX2 ! ! A70 A(36,37,38) 120.6642 estimate D2E/DX2 ! ! A71 A(36,37,51) 119.5291 estimate D2E/DX2 ! ! A72 A(38,37,51) 119.8059 estimate D2E/DX2 ! ! A73 A(37,38,39) 119.1043 estimate D2E/DX2 ! ! A74 A(37,38,50) 120.445 estimate D2E/DX2 ! ! A75 A(39,38,50) 120.4499 estimate D2E/DX2 ! ! A76 A(34,39,38) 119.4445 estimate D2E/DX2 ! ! A77 A(34,39,40) 107.2921 estimate D2E/DX2 ! ! A78 A(38,39,40) 133.2623 estimate D2E/DX2 ! ! A79 A(39,40,41) 107.3592 estimate D2E/DX2 ! ! A80 A(39,40,45) 133.13 estimate D2E/DX2 ! ! A81 A(41,40,45) 119.4975 estimate D2E/DX2 ! ! A82 A(33,41,40) 108.4505 estimate D2E/DX2 ! ! A83 A(33,41,42) 129.707 estimate D2E/DX2 ! ! A84 A(40,41,42) 121.7787 estimate D2E/DX2 ! ! A85 A(41,42,43) 117.663 estimate D2E/DX2 ! ! A86 A(41,42,49) 121.8266 estimate D2E/DX2 ! ! A87 A(43,42,49) 120.51 estimate D2E/DX2 ! ! A88 A(42,43,44) 121.3336 estimate D2E/DX2 ! ! A89 A(42,43,48) 119.1131 estimate D2E/DX2 ! ! A90 A(44,43,48) 119.5533 estimate D2E/DX2 ! ! A91 A(43,44,45) 120.6376 estimate D2E/DX2 ! ! A92 A(43,44,47) 119.5315 estimate D2E/DX2 ! ! A93 A(45,44,47) 119.8303 estimate D2E/DX2 ! ! A94 A(40,45,44) 119.0704 estimate D2E/DX2 ! ! A95 A(40,45,46) 120.4521 estimate D2E/DX2 ! ! A96 A(44,45,46) 120.4761 estimate D2E/DX2 ! ! A97 L(5,28,29,8,-1) 182.1489 estimate D2E/DX2 ! ! A98 L(3,31,32,37,-1) 181.311 estimate D2E/DX2 ! ! A99 L(5,28,29,8,-2) 179.6219 estimate D2E/DX2 ! ! A100 L(3,31,32,37,-2) 178.1925 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -1.3213 estimate D2E/DX2 ! ! D2 D(6,1,2,33) -179.804 estimate D2E/DX2 ! ! D3 D(54,1,2,3) 178.6787 estimate D2E/DX2 ! ! D4 D(54,1,2,33) 0.196 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -1.3213 estimate D2E/DX2 ! ! D6 D(2,1,6,7) -179.804 estimate D2E/DX2 ! ! D7 D(54,1,6,5) 178.6787 estimate D2E/DX2 ! ! D8 D(54,1,6,7) 0.196 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 2.6276 estimate D2E/DX2 ! ! D10 D(1,2,3,31) -174.8784 estimate D2E/DX2 ! ! D11 D(33,2,3,4) -178.9188 estimate D2E/DX2 ! ! D12 D(33,2,3,31) 3.5752 estimate D2E/DX2 ! ! D13 D(1,2,33,34) 53.9269 estimate D2E/DX2 ! ! D14 D(1,2,33,41) -120.8838 estimate D2E/DX2 ! ! D15 D(3,2,33,34) -124.52 estimate D2E/DX2 ! ! D16 D(3,2,33,41) 60.6693 estimate D2E/DX2 ! ! D17 D(2,3,4,5) -1.3222 estimate D2E/DX2 ! ! D18 D(2,3,4,30) 178.6778 estimate D2E/DX2 ! ! D19 D(31,3,4,5) 176.2577 estimate D2E/DX2 ! ! D20 D(31,3,4,30) -3.7423 estimate D2E/DX2 ! ! D21 D(3,4,5,6) -1.3222 estimate D2E/DX2 ! ! D22 D(3,4,5,28) 176.2577 estimate D2E/DX2 ! ! D23 D(30,4,5,6) 178.6778 estimate D2E/DX2 ! ! D24 D(30,4,5,28) -3.7423 estimate D2E/DX2 ! ! D25 D(4,5,6,1) 2.6276 estimate D2E/DX2 ! ! D26 D(4,5,6,7) -178.9188 estimate D2E/DX2 ! ! D27 D(28,5,6,1) -174.8784 estimate D2E/DX2 ! ! D28 D(28,5,6,7) 3.5752 estimate D2E/DX2 ! ! D29 D(1,6,7,8) -120.8838 estimate D2E/DX2 ! ! D30 D(1,6,7,15) 53.9269 estimate D2E/DX2 ! ! D31 D(5,6,7,8) 60.6693 estimate D2E/DX2 ! ! D32 D(5,6,7,15) -124.52 estimate D2E/DX2 ! ! D33 D(6,7,8,9) -0.9478 estimate D2E/DX2 ! ! D34 D(6,7,8,13) 176.1344 estimate D2E/DX2 ! ! D35 D(15,7,8,9) -176.4832 estimate D2E/DX2 ! ! D36 D(15,7,8,13) 0.5989 estimate D2E/DX2 ! ! D37 D(6,7,15,14) -176.4978 estimate D2E/DX2 ! ! D38 D(6,7,15,16) 5.77 estimate D2E/DX2 ! ! D39 D(8,7,15,14) -0.9063 estimate D2E/DX2 ! ! D40 D(8,7,15,16) -178.6385 estimate D2E/DX2 ! ! D41 D(7,8,9,10) 178.255 estimate D2E/DX2 ! ! D42 D(7,8,9,27) -1.9661 estimate D2E/DX2 ! ! D43 D(13,8,9,10) 1.5114 estimate D2E/DX2 ! ! D44 D(13,8,9,27) -178.7098 estimate D2E/DX2 ! ! D45 D(7,8,13,12) -178.9154 estimate D2E/DX2 ! ! D46 D(7,8,13,14) -0.069 estimate D2E/DX2 ! ! D47 D(9,8,13,12) -1.5558 estimate D2E/DX2 ! ! D48 D(9,8,13,14) 177.2905 estimate D2E/DX2 ! ! D49 D(8,9,10,11) -0.5036 estimate D2E/DX2 ! ! D50 D(8,9,10,26) 179.4444 estimate D2E/DX2 ! ! D51 D(27,9,10,11) 179.7145 estimate D2E/DX2 ! ! D52 D(27,9,10,26) -0.3375 estimate D2E/DX2 ! ! D53 D(9,10,11,12) -0.4649 estimate D2E/DX2 ! ! D54 D(9,10,11,25) 179.799 estimate D2E/DX2 ! ! D55 D(26,10,11,12) 179.5874 estimate D2E/DX2 ! ! D56 D(26,10,11,25) -0.1487 estimate D2E/DX2 ! ! D57 D(10,11,12,13) 0.4371 estimate D2E/DX2 ! ! D58 D(10,11,12,24) -179.142 estimate D2E/DX2 ! ! D59 D(25,11,12,13) -179.8276 estimate D2E/DX2 ! ! D60 D(25,11,12,24) 0.5933 estimate D2E/DX2 ! ! D61 D(11,12,13,8) 0.5419 estimate D2E/DX2 ! ! D62 D(11,12,13,14) -177.9493 estimate D2E/DX2 ! ! D63 D(24,12,13,8) -179.8789 estimate D2E/DX2 ! ! D64 D(24,12,13,14) 1.6299 estimate D2E/DX2 ! ! D65 D(8,13,14,15) -0.4823 estimate D2E/DX2 ! ! D66 D(8,13,14,19) 179.1315 estimate D2E/DX2 ! ! D67 D(12,13,14,15) 178.1418 estimate D2E/DX2 ! ! D68 D(12,13,14,19) -2.2444 estimate D2E/DX2 ! ! D69 D(13,14,15,7) 0.8536 estimate D2E/DX2 ! ! D70 D(13,14,15,16) 178.797 estimate D2E/DX2 ! ! D71 D(19,14,15,7) -178.8235 estimate D2E/DX2 ! ! D72 D(19,14,15,16) -0.88 estimate D2E/DX2 ! ! D73 D(13,14,19,18) -179.4081 estimate D2E/DX2 ! ! D74 D(13,14,19,20) 0.2629 estimate D2E/DX2 ! ! D75 D(15,14,19,18) 0.1684 estimate D2E/DX2 ! ! D76 D(15,14,19,20) 179.8395 estimate D2E/DX2 ! ! D77 D(7,15,16,17) 178.4555 estimate D2E/DX2 ! ! D78 D(7,15,16,23) -1.1243 estimate D2E/DX2 ! ! D79 D(14,15,16,17) 0.9867 estimate D2E/DX2 ! ! D80 D(14,15,16,23) -178.5931 estimate D2E/DX2 ! ! D81 D(15,16,17,18) -0.412 estimate D2E/DX2 ! ! D82 D(15,16,17,22) 179.8597 estimate D2E/DX2 ! ! D83 D(23,16,17,18) 179.1726 estimate D2E/DX2 ! ! D84 D(23,16,17,22) -0.5558 estimate D2E/DX2 ! ! D85 D(16,17,18,19) -0.2713 estimate D2E/DX2 ! ! D86 D(16,17,18,21) -179.9398 estimate D2E/DX2 ! ! D87 D(22,17,18,19) 179.456 estimate D2E/DX2 ! ! D88 D(22,17,18,21) -0.2125 estimate D2E/DX2 ! ! D89 D(17,18,19,14) 0.3903 estimate D2E/DX2 ! ! D90 D(17,18,19,20) -179.2808 estimate D2E/DX2 ! ! D91 D(21,18,19,14) -179.942 estimate D2E/DX2 ! ! D92 D(21,18,19,20) 0.3869 estimate D2E/DX2 ! ! D93 D(2,33,34,35) 5.77 estimate D2E/DX2 ! ! D94 D(2,33,34,39) -176.4978 estimate D2E/DX2 ! ! D95 D(41,33,34,35) -178.6385 estimate D2E/DX2 ! ! D96 D(41,33,34,39) -0.9063 estimate D2E/DX2 ! ! D97 D(2,33,41,40) 176.1344 estimate D2E/DX2 ! ! D98 D(2,33,41,42) -0.9478 estimate D2E/DX2 ! ! D99 D(34,33,41,40) 0.5989 estimate D2E/DX2 ! ! D100 D(34,33,41,42) -176.4832 estimate D2E/DX2 ! ! D101 D(33,34,35,36) 178.4555 estimate D2E/DX2 ! ! D102 D(33,34,35,53) -1.1243 estimate D2E/DX2 ! ! D103 D(39,34,35,36) 0.9867 estimate D2E/DX2 ! ! D104 D(39,34,35,53) -178.5931 estimate D2E/DX2 ! ! D105 D(33,34,39,38) -178.8235 estimate D2E/DX2 ! ! D106 D(33,34,39,40) 0.8536 estimate D2E/DX2 ! ! D107 D(35,34,39,38) -0.88 estimate D2E/DX2 ! ! D108 D(35,34,39,40) 178.797 estimate D2E/DX2 ! ! D109 D(34,35,36,37) -0.412 estimate D2E/DX2 ! ! D110 D(34,35,36,52) 179.8597 estimate D2E/DX2 ! ! D111 D(53,35,36,37) 179.1726 estimate D2E/DX2 ! ! D112 D(53,35,36,52) -0.5558 estimate D2E/DX2 ! ! D113 D(35,36,37,38) -0.2713 estimate D2E/DX2 ! ! D114 D(35,36,37,51) -179.9398 estimate D2E/DX2 ! ! D115 D(52,36,37,38) 179.456 estimate D2E/DX2 ! ! D116 D(52,36,37,51) -0.2125 estimate D2E/DX2 ! ! D117 D(36,37,38,39) 0.3903 estimate D2E/DX2 ! ! D118 D(36,37,38,50) -179.2808 estimate D2E/DX2 ! ! D119 D(51,37,38,39) -179.942 estimate D2E/DX2 ! ! D120 D(51,37,38,50) 0.3869 estimate D2E/DX2 ! ! D121 D(37,38,39,34) 0.1684 estimate D2E/DX2 ! ! D122 D(37,38,39,40) -179.4081 estimate D2E/DX2 ! ! D123 D(50,38,39,34) 179.8395 estimate D2E/DX2 ! ! D124 D(50,38,39,40) 0.2629 estimate D2E/DX2 ! ! D125 D(34,39,40,41) -0.4823 estimate D2E/DX2 ! ! D126 D(34,39,40,45) 178.1418 estimate D2E/DX2 ! ! D127 D(38,39,40,41) 179.1315 estimate D2E/DX2 ! ! D128 D(38,39,40,45) -2.2444 estimate D2E/DX2 ! ! D129 D(39,40,41,33) -0.069 estimate D2E/DX2 ! ! D130 D(39,40,41,42) 177.2905 estimate D2E/DX2 ! ! D131 D(45,40,41,33) -178.9154 estimate D2E/DX2 ! ! D132 D(45,40,41,42) -1.5558 estimate D2E/DX2 ! ! D133 D(39,40,45,44) -177.9493 estimate D2E/DX2 ! ! D134 D(39,40,45,46) 1.6299 estimate D2E/DX2 ! ! D135 D(41,40,45,44) 0.5419 estimate D2E/DX2 ! ! D136 D(41,40,45,46) -179.8789 estimate D2E/DX2 ! ! D137 D(33,41,42,43) 178.255 estimate D2E/DX2 ! ! D138 D(33,41,42,49) -1.9661 estimate D2E/DX2 ! ! D139 D(40,41,42,43) 1.5114 estimate D2E/DX2 ! ! D140 D(40,41,42,49) -178.7098 estimate D2E/DX2 ! ! D141 D(41,42,43,44) -0.5036 estimate D2E/DX2 ! ! D142 D(41,42,43,48) 179.4444 estimate D2E/DX2 ! ! D143 D(49,42,43,44) 179.7145 estimate D2E/DX2 ! ! D144 D(49,42,43,48) -0.3375 estimate D2E/DX2 ! ! D145 D(42,43,44,45) -0.4649 estimate D2E/DX2 ! ! D146 D(42,43,44,47) 179.799 estimate D2E/DX2 ! ! D147 D(48,43,44,45) 179.5874 estimate D2E/DX2 ! ! D148 D(48,43,44,47) -0.1487 estimate D2E/DX2 ! ! D149 D(43,44,45,40) 0.4371 estimate D2E/DX2 ! ! D150 D(43,44,45,46) -179.142 estimate D2E/DX2 ! ! D151 D(47,44,45,40) -179.8276 estimate D2E/DX2 ! ! D152 D(47,44,45,46) 0.5933 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= 322 maximum allowed number of steps= 324. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C32H18N4 Framework group C2[C2(HCCH),X(C30H16N4)] Deg. of freedom 77 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 0.186428 2 6 0 -0.000000 -1.223691 0.866830 3 6 0 0.028625 -1.224020 2.286985 4 6 0 -0.000000 0.000000 2.972774 5 6 0 -0.028625 1.224020 2.286985 6 6 0 0.000000 1.223691 0.866830 7 7 0 -0.004204 2.429104 0.131161 8 6 0 0.976211 3.452457 0.192693 9 6 0 2.132174 3.535172 0.972631 10 6 0 2.950184 4.656032 0.803740 11 6 0 2.629493 5.662777 -0.126180 12 6 0 1.482847 5.562376 -0.916359 13 6 0 0.647552 4.447943 -0.765313 14 6 0 -0.569857 4.020512 -1.434713 15 6 0 -0.943418 2.770350 -0.873771 16 6 0 -2.094986 2.092997 -1.283910 17 6 0 -2.868579 2.678846 -2.290765 18 6 0 -2.507429 3.911496 -2.866470 19 6 0 -1.362626 4.588503 -2.440280 20 1 0 -1.093846 5.544284 -2.878477 21 1 0 -3.129052 4.340484 -3.645097 22 1 0 -3.766541 2.172601 -2.629346 23 1 0 -2.390251 1.149928 -0.838719 24 1 0 1.245424 6.333354 -1.642344 25 1 0 3.283480 6.521819 -0.230969 26 1 0 3.849138 4.748698 1.403986 27 1 0 2.394248 2.765866 1.689171 28 6 0 -0.138611 2.434490 3.038625 29 7 0 -0.250748 3.406013 3.687669 30 1 0 -0.000000 0.000000 4.056080 31 6 0 0.138611 -2.434490 3.038625 32 7 0 0.250748 -3.406013 3.687669 33 7 0 0.004204 -2.429104 0.131161 34 6 0 0.943418 -2.770350 -0.873771 35 6 0 2.094986 -2.092997 -1.283910 36 6 0 2.868579 -2.678846 -2.290765 37 6 0 2.507429 -3.911496 -2.866470 38 6 0 1.362626 -4.588503 -2.440280 39 6 0 0.569857 -4.020512 -1.434713 40 6 0 -0.647552 -4.447943 -0.765313 41 6 0 -0.976211 -3.452457 0.192693 42 6 0 -2.132174 -3.535172 0.972631 43 6 0 -2.950184 -4.656032 0.803740 44 6 0 -2.629493 -5.662777 -0.126180 45 6 0 -1.482847 -5.562376 -0.916359 46 1 0 -1.245424 -6.333354 -1.642344 47 1 0 -3.283480 -6.521819 -0.230969 48 1 0 -3.849138 -4.748698 1.403986 49 1 0 -2.394248 -2.765866 1.689171 50 1 0 1.093846 -5.544284 -2.878477 51 1 0 3.129052 -4.340484 -3.645097 52 1 0 3.766541 -2.172601 -2.629346 53 1 0 2.390251 -1.149928 -0.838719 54 1 0 0.000000 -0.000000 -0.896224 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1819269 0.0713107 0.0674633 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 583 symmetry adapted cartesian basis functions of A symmetry. There are 569 symmetry adapted cartesian basis functions of B symmetry. There are 545 symmetry adapted basis functions of A symmetry. There are 535 symmetry adapted basis functions of B symmetry. 1080 basis functions, 1656 primitive gaussians, 1152 cartesian basis functions 119 alpha electrons 119 beta electrons nuclear repulsion energy 3394.8133491343 Hartrees. NAtoms= 54 NActive= 54 NUniq= 29 SFac= 3.47D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 54. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 3394.8040091059 Hartrees. One-electron integrals computed using PRISM. NBasis= 1080 RedAO= T EigKep= 1.02D-06 NBF= 545 535 NBsUse= 1064 1.00D-06 EigRej= 9.36D-07 NBFU= 537 527 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 59354112. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 291. Iteration 1 A*A^-1 deviation from orthogonality is 4.42D-15 for 3609 3373. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 291. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3157 1404. Error on total polarization charges = 0.07778 SCF Done: E(RB3LYP) = -1449.68824170 A.U. after 14 cycles NFock= 14 Conv=0.40D-08 -V/T= 2.0049 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.86 (included in total energy above) ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.38174 -14.38174 -14.33803 -14.33802 -10.26871 Alpha occ. eigenvalues -- -10.26871 -10.24568 -10.24567 -10.24105 -10.24105 Alpha occ. eigenvalues -- -10.22992 -10.22602 -10.22602 -10.22569 -10.22569 Alpha occ. eigenvalues -- -10.21179 -10.18800 -10.18800 -10.18761 -10.18761 Alpha occ. eigenvalues -- -10.18265 -10.18264 -10.18255 -10.18254 -10.18112 Alpha occ. eigenvalues -- -10.18112 -10.18089 -10.18089 -10.17959 -10.17959 Alpha occ. eigenvalues -- -10.17931 -10.17931 -10.17421 -10.17421 -10.17386 Alpha occ. eigenvalues -- -10.17386 -1.00880 -1.00467 -0.93284 -0.92767 Alpha occ. eigenvalues -- -0.90463 -0.87079 -0.85706 -0.85640 -0.85607 Alpha occ. eigenvalues -- -0.81768 -0.80858 -0.78408 -0.78119 -0.76079 Alpha occ. eigenvalues -- -0.76044 -0.74644 -0.73827 -0.72729 -0.72722 Alpha occ. eigenvalues -- -0.68614 -0.68084 -0.64844 -0.63941 -0.62067 Alpha occ. eigenvalues -- -0.61688 -0.61380 -0.60878 -0.59266 -0.58565 Alpha occ. eigenvalues -- -0.58455 -0.55390 -0.54255 -0.53957 -0.52438 Alpha occ. eigenvalues -- -0.52018 -0.51431 -0.51272 -0.48515 -0.47510 Alpha occ. eigenvalues -- -0.46666 -0.46384 -0.46221 -0.46213 -0.45201 Alpha occ. eigenvalues -- -0.44974 -0.44489 -0.44162 -0.43990 -0.43500 Alpha occ. eigenvalues -- -0.43485 -0.43039 -0.42665 -0.42407 -0.42278 Alpha occ. eigenvalues -- -0.41644 -0.39708 -0.39562 -0.39397 -0.37587 Alpha occ. eigenvalues -- -0.37476 -0.37378 -0.37361 -0.36951 -0.36788 Alpha occ. eigenvalues -- -0.36187 -0.36010 -0.35553 -0.35144 -0.34892 Alpha occ. eigenvalues -- -0.34822 -0.34670 -0.34450 -0.33547 -0.29643 Alpha occ. eigenvalues -- -0.29440 -0.29167 -0.28450 -0.26660 -0.26646 Alpha occ. eigenvalues -- -0.22954 -0.22952 -0.22232 -0.21825 Alpha virt. eigenvalues -- -0.09138 -0.07185 -0.04869 -0.04869 -0.01601 Alpha virt. eigenvalues -- -0.01580 -0.00790 -0.00618 -0.00282 0.00101 Alpha virt. eigenvalues -- 0.00489 0.01003 0.01249 0.01290 0.01586 Alpha virt. eigenvalues -- 0.01613 0.01988 0.02051 0.02610 0.02824 Alpha virt. eigenvalues -- 0.03183 0.03235 0.03579 0.04131 0.04258 Alpha virt. eigenvalues -- 0.04575 0.04870 0.05422 0.05774 0.05827 Alpha virt. eigenvalues -- 0.05951 0.06527 0.06595 0.06706 0.07194 Alpha virt. eigenvalues -- 0.07255 0.07393 0.07819 0.07988 0.08486 Alpha virt. eigenvalues -- 0.08725 0.09045 0.09320 0.09550 0.09746 Alpha virt. eigenvalues -- 0.10127 0.10279 0.10513 0.10654 0.11272 Alpha virt. eigenvalues -- 0.11328 0.11690 0.12225 0.12326 0.12346 Alpha virt. eigenvalues -- 0.12396 0.12560 0.12923 0.12945 0.13109 Alpha virt. eigenvalues -- 0.13666 0.14043 0.14175 0.14457 0.14488 Alpha virt. eigenvalues -- 0.14666 0.14709 0.15243 0.15553 0.15575 Alpha virt. eigenvalues -- 0.15655 0.15802 0.15821 0.16168 0.16422 Alpha virt. eigenvalues -- 0.16476 0.16577 0.16829 0.16943 0.17541 Alpha virt. eigenvalues -- 0.17550 0.17728 0.18000 0.18049 0.18114 Alpha virt. eigenvalues -- 0.18398 0.18548 0.18752 0.18893 0.19168 Alpha virt. eigenvalues -- 0.19184 0.19431 0.19801 0.20074 0.20277 Alpha virt. eigenvalues -- 0.20287 0.20368 0.20625 0.20736 0.21013 Alpha virt. eigenvalues -- 0.21112 0.21305 0.21692 0.22097 0.22123 Alpha virt. eigenvalues -- 0.22300 0.22759 0.22814 0.22908 0.23143 Alpha virt. eigenvalues -- 0.23619 0.23658 0.23860 0.23861 0.24023 Alpha virt. eigenvalues -- 0.24168 0.24244 0.24345 0.24551 0.24879 Alpha virt. eigenvalues -- 0.25186 0.25313 0.25437 0.25490 0.25790 Alpha virt. eigenvalues -- 0.25930 0.26154 0.26188 0.26191 0.26407 Alpha virt. eigenvalues -- 0.26593 0.26883 0.27187 0.27207 0.27379 Alpha virt. eigenvalues -- 0.27629 0.27871 0.28108 0.28128 0.28394 Alpha virt. eigenvalues -- 0.28439 0.28741 0.28886 0.29093 0.29410 Alpha virt. eigenvalues -- 0.29707 0.30161 0.30342 0.30357 0.30676 Alpha virt. eigenvalues -- 0.30824 0.31039 0.31370 0.32049 0.32201 Alpha virt. eigenvalues -- 0.32529 0.32906 0.33024 0.33113 0.33307 Alpha virt. eigenvalues -- 0.33407 0.33540 0.33562 0.33744 0.34034 Alpha virt. eigenvalues -- 0.34249 0.34379 0.34899 0.35115 0.35552 Alpha virt. eigenvalues -- 0.35565 0.35842 0.35972 0.36411 0.36760 Alpha virt. eigenvalues -- 0.37515 0.37874 0.38056 0.38299 0.39066 Alpha virt. eigenvalues -- 0.39158 0.39489 0.40143 0.40489 0.40496 Alpha virt. eigenvalues -- 0.40774 0.41041 0.41465 0.42029 0.43005 Alpha virt. eigenvalues -- 0.43278 0.43531 0.44555 0.45650 0.45971 Alpha virt. eigenvalues -- 0.46846 0.47333 0.48689 0.48870 0.49679 Alpha virt. eigenvalues -- 0.50110 0.50306 0.50354 0.50794 0.50810 Alpha virt. eigenvalues -- 0.51376 0.51675 0.52180 0.52327 0.52495 Alpha virt. eigenvalues -- 0.52732 0.52852 0.53099 0.53743 0.54045 Alpha virt. eigenvalues -- 0.54217 0.54426 0.54780 0.55001 0.55310 Alpha virt. eigenvalues -- 0.55862 0.55890 0.56142 0.56370 0.56506 Alpha virt. eigenvalues -- 0.56738 0.56932 0.56956 0.57188 0.57798 Alpha virt. eigenvalues -- 0.57955 0.58211 0.58351 0.58613 0.58949 Alpha virt. eigenvalues -- 0.59629 0.60040 0.60249 0.60426 0.60956 Alpha virt. eigenvalues -- 0.61104 0.61303 0.61453 0.61965 0.62424 Alpha virt. eigenvalues -- 0.62950 0.63036 0.63244 0.63402 0.64111 Alpha virt. eigenvalues -- 0.64162 0.64501 0.64608 0.64703 0.65244 Alpha virt. eigenvalues -- 0.66146 0.66153 0.66280 0.66378 0.66799 Alpha virt. eigenvalues -- 0.66932 0.67231 0.67280 0.67549 0.67609 Alpha virt. eigenvalues -- 0.67719 0.68061 0.68341 0.68994 0.69370 Alpha virt. eigenvalues -- 0.69465 0.69809 0.70642 0.70943 0.71016 Alpha virt. eigenvalues -- 0.71141 0.71467 0.71743 0.72390 0.72474 Alpha virt. eigenvalues -- 0.72538 0.73185 0.73336 0.73791 0.73881 Alpha virt. eigenvalues -- 0.74194 0.74776 0.74810 0.75280 0.75644 Alpha virt. eigenvalues -- 0.75898 0.76179 0.76215 0.76350 0.76616 Alpha virt. eigenvalues -- 0.76863 0.76924 0.77593 0.77627 0.78702 Alpha virt. eigenvalues -- 0.78773 0.79150 0.79494 0.79619 0.79653 Alpha virt. eigenvalues -- 0.79925 0.80018 0.80372 0.80506 0.80939 Alpha virt. eigenvalues -- 0.80994 0.81162 0.81186 0.81468 0.81590 Alpha virt. eigenvalues -- 0.81672 0.82482 0.82612 0.82697 0.82786 Alpha virt. eigenvalues -- 0.83188 0.83289 0.83360 0.83542 0.84157 Alpha virt. eigenvalues -- 0.84229 0.84428 0.84572 0.85308 0.85672 Alpha virt. eigenvalues -- 0.85729 0.86110 0.86509 0.86714 0.87558 Alpha virt. eigenvalues -- 0.87656 0.87941 0.88241 0.88579 0.88695 Alpha virt. eigenvalues -- 0.88828 0.89132 0.89665 0.89861 0.89908 Alpha virt. eigenvalues -- 0.90254 0.90425 0.90981 0.91448 0.91626 Alpha virt. eigenvalues -- 0.92207 0.92359 0.92761 0.93180 0.93832 Alpha virt. eigenvalues -- 0.93851 0.94657 0.95227 0.95929 0.96490 Alpha virt. eigenvalues -- 0.96493 0.97186 0.97425 0.97733 0.98118 Alpha virt. eigenvalues -- 0.98171 0.99170 1.00230 1.00509 1.00971 Alpha virt. eigenvalues -- 1.01476 1.01631 1.02173 1.03075 1.03144 Alpha virt. eigenvalues -- 1.05179 1.05264 1.05780 1.06342 1.07174 Alpha virt. eigenvalues -- 1.07924 1.08266 1.08742 1.09044 1.09798 Alpha virt. eigenvalues -- 1.09969 1.10964 1.11346 1.11641 1.11988 Alpha virt. eigenvalues -- 1.12046 1.12396 1.13052 1.13670 1.14212 Alpha virt. eigenvalues -- 1.14972 1.15067 1.15305 1.16253 1.17323 Alpha virt. eigenvalues -- 1.17859 1.18094 1.18909 1.19411 1.19977 Alpha virt. eigenvalues -- 1.20453 1.20910 1.21579 1.21817 1.22674 Alpha virt. eigenvalues -- 1.23069 1.23091 1.23743 1.23786 1.23862 Alpha virt. eigenvalues -- 1.24100 1.24270 1.24405 1.24432 1.25597 Alpha virt. eigenvalues -- 1.25742 1.26850 1.26944 1.27584 1.27994 Alpha virt. eigenvalues -- 1.28134 1.29383 1.30298 1.30346 1.30955 Alpha virt. eigenvalues -- 1.31020 1.31293 1.31316 1.32524 1.32941 Alpha virt. eigenvalues -- 1.33350 1.33366 1.33503 1.33744 1.33965 Alpha virt. eigenvalues -- 1.33972 1.34800 1.34928 1.35278 1.35295 Alpha virt. eigenvalues -- 1.35720 1.36383 1.36667 1.37130 1.37266 Alpha virt. eigenvalues -- 1.38108 1.38125 1.38296 1.38933 1.38974 Alpha virt. eigenvalues -- 1.40152 1.40733 1.41448 1.41584 1.42124 Alpha virt. eigenvalues -- 1.42302 1.42622 1.43574 1.45428 1.45663 Alpha virt. eigenvalues -- 1.45808 1.47196 1.47765 1.47891 1.48727 Alpha virt. eigenvalues -- 1.50237 1.51125 1.51519 1.51535 1.51984 Alpha virt. eigenvalues -- 1.53441 1.53808 1.54458 1.55674 1.55748 Alpha virt. eigenvalues -- 1.55901 1.56420 1.56568 1.57408 1.57739 Alpha virt. eigenvalues -- 1.58175 1.58231 1.60186 1.60295 1.60432 Alpha virt. eigenvalues -- 1.61079 1.61525 1.62391 1.62570 1.63223 Alpha virt. eigenvalues -- 1.63578 1.63754 1.64813 1.66323 1.66402 Alpha virt. eigenvalues -- 1.68468 1.68557 1.69131 1.69521 1.71500 Alpha virt. eigenvalues -- 1.72081 1.72659 1.72923 1.73016 1.74024 Alpha virt. eigenvalues -- 1.74337 1.74943 1.75243 1.75665 1.78210 Alpha virt. eigenvalues -- 1.78285 1.81024 1.81162 1.81328 1.82431 Alpha virt. eigenvalues -- 1.83015 1.83928 1.84067 1.84680 1.86232 Alpha virt. eigenvalues -- 1.86240 1.88451 1.89039 1.89301 1.89571 Alpha virt. eigenvalues -- 1.91438 1.92811 1.93516 1.93779 1.95010 Alpha virt. eigenvalues -- 1.95071 1.95763 1.97067 1.98698 2.00006 Alpha virt. eigenvalues -- 2.00415 2.00725 2.00739 2.01258 2.01922 Alpha virt. eigenvalues -- 2.02390 2.02970 2.04306 2.05024 2.08621 Alpha virt. eigenvalues -- 2.10011 2.10331 2.10492 2.15241 2.15519 Alpha virt. eigenvalues -- 2.17758 2.19879 2.22424 2.23236 2.24964 Alpha virt. eigenvalues -- 2.25222 2.26130 2.26423 2.28610 2.28634 Alpha virt. eigenvalues -- 2.29124 2.30103 2.31092 2.31429 2.34585 Alpha virt. eigenvalues -- 2.34759 2.36091 2.36282 2.36920 2.38264 Alpha virt. eigenvalues -- 2.43388 2.43859 2.47294 2.47421 2.49849 Alpha virt. eigenvalues -- 2.57634 2.57924 2.60029 2.63415 2.63643 Alpha virt. eigenvalues -- 2.63883 2.65391 2.65664 2.66136 2.66533 Alpha virt. eigenvalues -- 2.66949 2.67351 2.67991 2.68125 2.68417 Alpha virt. eigenvalues -- 2.68758 2.69183 2.69802 2.70469 2.70815 Alpha virt. eigenvalues -- 2.71309 2.71686 2.75694 2.76558 2.76562 Alpha virt. eigenvalues -- 2.77240 2.77366 2.77727 2.78617 2.78746 Alpha virt. eigenvalues -- 2.79049 2.79293 2.80044 2.80318 2.81824 Alpha virt. eigenvalues -- 2.81842 2.82992 2.83834 2.84176 2.84332 Alpha virt. eigenvalues -- 2.85001 2.85278 2.85579 2.86141 2.86999 Alpha virt. eigenvalues -- 2.87525 2.88052 2.88608 2.88990 2.91512 Alpha virt. eigenvalues -- 2.91537 2.92153 2.92272 2.93317 2.93410 Alpha virt. eigenvalues -- 2.93530 2.94893 2.96456 2.98336 2.99020 Alpha virt. eigenvalues -- 2.99399 3.00992 3.01636 3.04714 3.05592 Alpha virt. eigenvalues -- 3.05944 3.06377 3.06665 3.08252 3.09576 Alpha virt. eigenvalues -- 3.09803 3.10107 3.10139 3.10649 3.11850 Alpha virt. eigenvalues -- 3.12023 3.12147 3.12720 3.14061 3.14295 Alpha virt. eigenvalues -- 3.14939 3.16205 3.16553 3.16718 3.17029 Alpha virt. eigenvalues -- 3.17418 3.18171 3.18302 3.18659 3.19348 Alpha virt. eigenvalues -- 3.19647 3.20536 3.20893 3.21179 3.21695 Alpha virt. eigenvalues -- 3.21963 3.23455 3.23935 3.24261 3.25732 Alpha virt. eigenvalues -- 3.27583 3.28162 3.29426 3.29456 3.29688 Alpha virt. eigenvalues -- 3.30137 3.30309 3.30548 3.30561 3.31917 Alpha virt. eigenvalues -- 3.32152 3.32627 3.32918 3.32999 3.34006 Alpha virt. eigenvalues -- 3.34044 3.34411 3.34994 3.35092 3.35744 Alpha virt. eigenvalues -- 3.36025 3.36241 3.36485 3.36598 3.37419 Alpha virt. eigenvalues -- 3.37756 3.37908 3.38781 3.39536 3.39764 Alpha virt. eigenvalues -- 3.40425 3.40837 3.41078 3.42016 3.42691 Alpha virt. eigenvalues -- 3.42821 3.43857 3.44512 3.45223 3.45628 Alpha virt. eigenvalues -- 3.46794 3.47068 3.47643 3.47773 3.48418 Alpha virt. eigenvalues -- 3.48944 3.49220 3.49901 3.50369 3.51441 Alpha virt. eigenvalues -- 3.51750 3.52293 3.52697 3.52966 3.53444 Alpha virt. eigenvalues -- 3.54035 3.54368 3.54960 3.55253 3.55836 Alpha virt. eigenvalues -- 3.56670 3.56883 3.57663 3.57829 3.58120 Alpha virt. eigenvalues -- 3.58141 3.58605 3.58726 3.58864 3.58912 Alpha virt. eigenvalues -- 3.59289 3.60111 3.60897 3.61034 3.61308 Alpha virt. eigenvalues -- 3.61614 3.61978 3.62390 3.62934 3.63037 Alpha virt. eigenvalues -- 3.64051 3.64154 3.64607 3.65856 3.66233 Alpha virt. eigenvalues -- 3.66316 3.66812 3.68435 3.68964 3.69252 Alpha virt. eigenvalues -- 3.70237 3.70870 3.71204 3.71317 3.72308 Alpha virt. eigenvalues -- 3.72447 3.73097 3.73680 3.75311 3.76322 Alpha virt. eigenvalues -- 3.76804 3.76893 3.77059 3.77071 3.77255 Alpha virt. eigenvalues -- 3.77738 3.77968 3.78329 3.78337 3.78702 Alpha virt. eigenvalues -- 3.79092 3.79166 3.79430 3.79762 3.79788 Alpha virt. eigenvalues -- 3.81013 3.81427 3.82244 3.82275 3.82415 Alpha virt. eigenvalues -- 3.83351 3.84580 3.86937 3.87345 3.87702 Alpha virt. eigenvalues -- 3.88352 3.88539 3.88976 3.89316 3.89781 Alpha virt. eigenvalues -- 3.91472 3.91931 3.92854 3.93736 3.94813 Alpha virt. eigenvalues -- 3.96147 3.96559 3.96758 3.97298 3.97528 Alpha virt. eigenvalues -- 3.98236 3.98766 4.00884 4.01529 4.01926 Alpha virt. eigenvalues -- 4.02134 4.03458 4.04150 4.04493 4.04873 Alpha virt. eigenvalues -- 4.05352 4.06001 4.06764 4.08327 4.09451 Alpha virt. eigenvalues -- 4.11200 4.11546 4.12270 4.13379 4.13396 Alpha virt. eigenvalues -- 4.14398 4.16656 4.18923 4.20233 4.21105 Alpha virt. eigenvalues -- 4.25750 4.26331 4.29379 4.31388 4.34549 Alpha virt. eigenvalues -- 4.34829 4.35933 4.36360 4.39162 4.39398 Alpha virt. eigenvalues -- 4.43998 4.46324 4.46457 4.46685 4.49120 Alpha virt. eigenvalues -- 4.49348 4.58752 4.58972 4.59196 4.60214 Alpha virt. eigenvalues -- 4.61542 4.62912 4.63172 4.65335 4.74010 Alpha virt. eigenvalues -- 4.77474 4.77556 4.77730 4.78114 4.79834 Alpha virt. eigenvalues -- 4.80492 4.81208 4.81766 4.82340 4.82762 Alpha virt. eigenvalues -- 4.85192 4.90940 5.10990 5.11524 5.13582 Alpha virt. eigenvalues -- 5.13743 5.14079 5.15576 5.16956 5.18129 Alpha virt. eigenvalues -- 5.21498 5.23385 5.23474 5.26480 5.26778 Alpha virt. eigenvalues -- 5.26935 5.27374 5.27607 5.32376 5.44276 Alpha virt. eigenvalues -- 5.45013 5.49601 5.56159 5.69518 5.69854 Alpha virt. eigenvalues -- 5.73414 5.74188 5.87724 5.87817 23.63611 Alpha virt. eigenvalues -- 23.66051 23.71268 23.84894 23.85803 23.99855 Alpha virt. eigenvalues -- 23.99957 24.00198 24.00379 24.01817 24.02409 Alpha virt. eigenvalues -- 24.03697 24.03742 24.04465 24.04503 24.05731 Alpha virt. eigenvalues -- 24.07673 24.07736 24.08252 24.10699 24.11558 Alpha virt. eigenvalues -- 24.15995 24.18187 24.22491 24.24456 24.25205 Alpha virt. eigenvalues -- 24.27998 24.28304 24.31252 24.32123 24.35324 Alpha virt. eigenvalues -- 24.35333 35.78052 35.78683 35.85511 35.87348 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.207889 2 C 0.160627 3 C 0.627148 4 C -0.245035 5 C 0.627148 6 C 0.160627 7 N 0.133543 8 C 0.662644 9 C -0.524851 10 C -0.298778 11 C -0.359887 12 C -0.274033 13 C 0.308698 14 C 0.154739 15 C 0.458433 16 C -0.463391 17 C -0.305366 18 C -0.336310 19 C -0.346814 20 H 0.135003 21 H 0.124468 22 H 0.127124 23 H 0.157957 24 H 0.135089 25 H 0.124307 26 H 0.127687 27 H 0.155387 28 C -0.337600 29 N -0.305812 30 H 0.170560 31 C -0.337600 32 N -0.305812 33 N 0.133543 34 C 0.458433 35 C -0.463391 36 C -0.305366 37 C -0.336310 38 C -0.346814 39 C 0.154739 40 C 0.308698 41 C 0.662644 42 C -0.524851 43 C -0.298778 44 C -0.359887 45 C -0.274033 46 H 0.135089 47 H 0.124307 48 H 0.127687 49 H 0.155387 50 H 0.135003 51 H 0.124468 52 H 0.127124 53 H 0.157957 54 H 0.202344 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005544 2 C 0.160627 3 C 0.627148 4 C -0.074475 5 C 0.627148 6 C 0.160627 7 N 0.133543 8 C 0.662644 9 C -0.369465 10 C -0.171092 11 C -0.235580 12 C -0.138945 13 C 0.308698 14 C 0.154739 15 C 0.458433 16 C -0.305434 17 C -0.178242 18 C -0.211843 19 C -0.211812 28 C -0.337600 29 N -0.305812 31 C -0.337600 32 N -0.305812 33 N 0.133543 34 C 0.458433 35 C -0.305434 36 C -0.178242 37 C -0.211843 38 C -0.211812 39 C 0.154739 40 C 0.308698 41 C 0.662644 42 C -0.369465 43 C -0.171092 44 C -0.235580 45 C -0.138945 Electronic spatial extent (au): = 16957.8436 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -5.6978 Tot= 5.6978 Quadrupole moment (field-independent basis, Debye-Ang): XX= -192.9575 YY= -226.8693 ZZ= -224.1525 XY= 12.5798 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 21.7023 YY= -12.2095 ZZ= -9.4927 XY= 12.5798 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -113.1937 XYY= 0.0000 XXY= -0.0000 XXZ= -8.5524 XZZ= -0.0000 YZZ= 0.0000 YYZ= -256.1476 XYZ= 55.9817 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3457.7977 YYYY= -15519.7520 ZZZZ= -4975.2758 XXXY= -441.3869 XXXZ= 0.0000 YYYX= -71.3173 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -3057.4133 XXZZ= -1238.1690 YYZZ= -3815.3675 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -265.9433 N-N= 3.394804009106D+03 E-N=-1.015233840620D+04 KE= 1.442590480950D+03 Symmetry A KE= 7.544125916386D+02 Symmetry B KE= 6.881778893119D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005744858 0.000132507 0.003195130 2 6 0.001651186 0.000312242 -0.002340260 3 6 0.000265194 0.000046657 -0.009207770 4 6 -0.001859128 -0.000042881 -0.001033995 5 6 -0.007677951 -0.000217635 0.005085001 6 6 -0.001106394 -0.000299676 0.002643259 7 7 0.000345740 0.000502589 -0.004236942 8 6 -0.004512604 0.004098377 -0.000130375 9 6 -0.000303254 0.000565724 -0.004508622 10 6 -0.003031042 0.004811056 -0.000759264 11 6 -0.001781743 0.003568463 0.003604483 12 6 0.001791704 -0.002210996 0.003810907 13 6 0.000991170 -0.000793548 0.002605382 14 6 -0.000778358 0.001006193 0.003250607 15 6 0.003208347 -0.004474724 -0.001095440 16 6 0.000134629 -0.000461712 -0.004620172 17 6 0.003399797 -0.004919099 -0.000788387 18 6 0.002704156 -0.003580441 0.003237941 19 6 -0.001155117 0.002659214 0.003769893 20 1 -0.000121480 0.000203682 0.001041494 21 1 0.000469934 -0.000616270 0.000657357 22 1 0.000584473 -0.000921418 -0.000128372 23 1 -0.000166446 -0.000254660 -0.001273620 24 1 0.000221684 -0.000203453 0.001080485 25 1 -0.000395453 0.000574517 0.000726637 26 1 -0.000685739 0.000795254 -0.000046154 27 1 -0.000570599 -0.000313529 -0.001254650 28 6 0.037854481 0.005499535 -0.017907582 29 7 -0.040254153 -0.005239216 0.020168623 30 1 -0.000948925 -0.000021887 -0.000527766 31 6 0.004931226 -0.004512668 0.041703800 32 7 -0.004266304 0.004212336 -0.044929660 33 7 -0.003398185 -0.000572995 0.002539258 34 6 0.000602570 0.004562624 0.003214966 35 6 -0.003868818 0.000375581 0.002543320 36 6 0.000948543 0.005019395 0.003206813 37 6 0.004048361 0.003736190 0.000517622 38 6 0.002686469 -0.002623893 -0.002918198 39 6 0.002385778 -0.000969117 -0.002356605 40 6 0.002706795 0.000878843 -0.000548677 41 6 -0.002343986 -0.004256527 -0.003683069 42 6 -0.003968617 -0.000664257 0.002132727 43 6 -0.002072338 -0.004928767 -0.002079093 44 6 0.002247866 -0.003557712 -0.003345239 45 6 0.004102404 0.002346945 -0.000532768 46 1 0.001027193 0.000232259 -0.000385894 47 1 0.000428943 -0.000573744 -0.000708010 48 1 -0.000372491 -0.000819662 -0.000542403 49 1 -0.001377139 0.000268604 0.000171372 50 1 0.000827614 -0.000187394 -0.000648762 51 1 0.000784129 0.000645195 0.000040119 52 1 0.000166483 0.000938739 0.000546033 53 1 -0.001178235 0.000223644 0.000525746 54 1 0.000932765 0.000021515 0.000518778 ------------------------------------------------------------------- Cartesian Forces: Max 0.044929660 RMS 0.007278530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045325202 RMS 0.004413523 Search for a local minimum. Step number 1 out of a maximum of 322 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01483 0.01483 0.01531 0.01531 0.01633 Eigenvalues --- 0.01633 0.01666 0.01666 0.01801 0.01801 Eigenvalues --- 0.01808 0.01808 0.01810 0.01834 0.01850 Eigenvalues --- 0.01850 0.01859 0.01859 0.01902 0.01910 Eigenvalues --- 0.01967 0.01975 0.02035 0.02035 0.02038 Eigenvalues --- 0.02038 0.02045 0.02063 0.02063 0.02067 Eigenvalues --- 0.02067 0.02067 0.02067 0.02069 0.02071 Eigenvalues --- 0.02071 0.02087 0.02107 0.02107 0.02110 Eigenvalues --- 0.02110 0.02112 0.02112 0.02116 0.02116 Eigenvalues --- 0.02117 0.02117 0.02123 0.02123 0.04685 Eigenvalues --- 0.04685 0.04685 0.04685 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.22593 0.22593 0.22597 0.22597 0.22994 Eigenvalues --- 0.23943 0.24469 0.24469 0.24514 0.24514 Eigenvalues --- 0.24868 0.24868 0.24957 0.24957 0.24972 Eigenvalues --- 0.24975 0.24975 0.24977 0.24991 0.24993 Eigenvalues --- 0.24997 0.35364 0.35364 0.35367 0.35367 Eigenvalues --- 0.35395 0.35395 0.35409 0.35409 0.35425 Eigenvalues --- 0.35425 0.35429 0.35429 0.35532 0.35532 Eigenvalues --- 0.35576 0.35576 0.35598 0.35676 0.35771 Eigenvalues --- 0.35771 0.35798 0.35798 0.39446 0.39446 Eigenvalues --- 0.39848 0.41120 0.41120 0.41263 0.41263 Eigenvalues --- 0.41356 0.41897 0.41897 0.41982 0.41982 Eigenvalues --- 0.42177 0.42177 0.42390 0.43334 0.43334 Eigenvalues --- 0.43483 0.43483 0.43660 0.43660 0.44645 Eigenvalues --- 0.45327 0.45327 0.45347 0.45362 0.45362 Eigenvalues --- 0.45425 0.45730 0.45730 0.45788 0.45788 Eigenvalues --- 0.46112 0.46112 0.46201 0.46201 1.19202 Eigenvalues --- 1.19202 RFO step: Lambda=-8.43318644D-03 EMin= 1.48271179D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08901998 RMS(Int)= 0.00072091 Iteration 2 RMS(Cart)= 0.00193847 RMS(Int)= 0.00000625 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000625 ClnCor: largest displacement from symmetrization is 1.55D-03 for atom 32. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64586 -0.00902 0.00000 -0.01948 -0.01945 2.62642 R2 2.64586 -0.00902 0.00000 -0.01948 -0.01945 2.62642 R3 2.04592 -0.00107 0.00000 -0.00292 -0.00292 2.04299 R4 2.68425 -0.00682 0.00000 -0.01578 -0.01578 2.66847 R5 2.66863 -0.00495 0.00000 -0.01113 -0.01116 2.65747 R6 2.65192 -0.00962 0.00000 -0.02090 -0.02091 2.63101 R7 2.70059 -0.00316 0.00000 -0.00752 -0.00752 2.69307 R8 2.65192 -0.00962 0.00000 -0.02091 -0.02091 2.63101 R9 2.04715 -0.00109 0.00000 -0.00298 -0.00298 2.04417 R10 2.68425 -0.00683 0.00000 -0.01579 -0.01578 2.66847 R11 2.70059 -0.00316 0.00000 -0.00752 -0.00752 2.69307 R12 2.66863 -0.00495 0.00000 -0.01113 -0.01116 2.65747 R13 2.68065 -0.00904 0.00000 -0.02118 -0.02118 2.65947 R14 2.67812 -0.00911 0.00000 -0.02129 -0.02129 2.65683 R15 2.63980 -0.00529 0.00000 -0.01123 -0.01123 2.62858 R16 2.68367 -0.00685 0.00000 -0.01547 -0.01548 2.66819 R17 2.64156 -0.00659 0.00000 -0.01418 -0.01418 2.62738 R18 2.04749 -0.00124 0.00000 -0.00341 -0.00341 2.04408 R19 2.65984 -0.00603 0.00000 -0.01347 -0.01347 2.64637 R20 2.05016 -0.00103 0.00000 -0.00284 -0.00284 2.04731 R21 2.63836 -0.00698 0.00000 -0.01485 -0.01485 2.62350 R22 2.04984 -0.00100 0.00000 -0.00277 -0.00277 2.04707 R23 2.64730 -0.00521 0.00000 -0.01114 -0.01114 2.63616 R24 2.05088 -0.00112 0.00000 -0.00309 -0.00309 2.04779 R25 2.74686 -0.00597 0.00000 -0.01485 -0.01485 2.73201 R26 2.68388 -0.00724 0.00000 -0.01650 -0.01650 2.66738 R27 2.64714 -0.00510 0.00000 -0.01087 -0.01087 2.63627 R28 2.64098 -0.00590 0.00000 -0.01261 -0.01261 2.62836 R29 2.64253 -0.00697 0.00000 -0.01504 -0.01504 2.62748 R30 2.04820 -0.00128 0.00000 -0.00352 -0.00352 2.04468 R31 2.65995 -0.00586 0.00000 -0.01306 -0.01306 2.64688 R32 2.05038 -0.00109 0.00000 -0.00300 -0.00300 2.04738 R33 2.63923 -0.00730 0.00000 -0.01550 -0.01550 2.62373 R34 2.04990 -0.00101 0.00000 -0.00280 -0.00280 2.04710 R35 2.05083 -0.00107 0.00000 -0.00294 -0.00294 2.04789 R36 2.21807 -0.04533 0.00000 -0.03776 -0.03776 2.18031 R37 2.21807 -0.04533 0.00000 -0.03776 -0.03776 2.18031 R38 2.67812 -0.00911 0.00000 -0.02129 -0.02129 2.65683 R39 2.68065 -0.00904 0.00000 -0.02119 -0.02118 2.65947 R40 2.64098 -0.00590 0.00000 -0.01261 -0.01261 2.62836 R41 2.68388 -0.00724 0.00000 -0.01650 -0.01650 2.66738 R42 2.64253 -0.00697 0.00000 -0.01504 -0.01504 2.62748 R43 2.04820 -0.00128 0.00000 -0.00352 -0.00352 2.04468 R44 2.65995 -0.00586 0.00000 -0.01306 -0.01306 2.64688 R45 2.05038 -0.00109 0.00000 -0.00300 -0.00300 2.04738 R46 2.63923 -0.00730 0.00000 -0.01550 -0.01550 2.62373 R47 2.04990 -0.00101 0.00000 -0.00280 -0.00280 2.04710 R48 2.64714 -0.00510 0.00000 -0.01087 -0.01087 2.63627 R49 2.05083 -0.00107 0.00000 -0.00294 -0.00294 2.04789 R50 2.74686 -0.00598 0.00000 -0.01485 -0.01485 2.73201 R51 2.68367 -0.00685 0.00000 -0.01547 -0.01548 2.66819 R52 2.64730 -0.00521 0.00000 -0.01114 -0.01114 2.63616 R53 2.63980 -0.00529 0.00000 -0.01123 -0.01123 2.62858 R54 2.64156 -0.00659 0.00000 -0.01418 -0.01418 2.62738 R55 2.04749 -0.00124 0.00000 -0.00341 -0.00341 2.04408 R56 2.65984 -0.00603 0.00000 -0.01347 -0.01347 2.64637 R57 2.05016 -0.00103 0.00000 -0.00284 -0.00284 2.04731 R58 2.63836 -0.00698 0.00000 -0.01486 -0.01485 2.62350 R59 2.04984 -0.00100 0.00000 -0.00277 -0.00277 2.04707 R60 2.05088 -0.00112 0.00000 -0.00309 -0.00309 2.04779 A1 2.12668 -0.00126 0.00000 -0.00530 -0.00531 2.12137 A2 2.07825 0.00063 0.00000 0.00265 0.00266 2.08091 A3 2.07825 0.00063 0.00000 0.00265 0.00266 2.08091 A4 2.07837 -0.00009 0.00000 -0.00010 -0.00011 2.07826 A5 2.08617 0.00012 0.00000 0.00028 0.00026 2.08643 A6 2.11833 -0.00003 0.00000 -0.00031 -0.00028 2.11804 A7 2.08056 0.00245 0.00000 0.00988 0.00988 2.09045 A8 2.12657 -0.00069 0.00000 -0.00300 -0.00308 2.12348 A9 2.07525 -0.00178 0.00000 -0.00724 -0.00722 2.06803 A10 2.12043 -0.00347 0.00000 -0.01452 -0.01449 2.10594 A11 2.08138 0.00173 0.00000 0.00726 0.00724 2.08862 A12 2.08138 0.00173 0.00000 0.00726 0.00724 2.08862 A13 2.08056 0.00245 0.00000 0.00988 0.00988 2.09045 A14 2.07525 -0.00178 0.00000 -0.00723 -0.00722 2.06803 A15 2.12657 -0.00069 0.00000 -0.00302 -0.00308 2.12348 A16 2.07837 -0.00009 0.00000 -0.00009 -0.00011 2.07826 A17 2.08617 0.00012 0.00000 0.00029 0.00026 2.08643 A18 2.11833 -0.00004 0.00000 -0.00033 -0.00028 2.11804 A19 2.20326 0.00026 0.00000 0.00145 0.00138 2.20464 A20 2.18573 0.00011 0.00000 0.00086 0.00092 2.18665 A21 1.89135 -0.00039 0.00000 -0.00285 -0.00286 1.88848 A22 2.26381 -0.00045 0.00000 -0.00189 -0.00188 2.26193 A23 1.89282 0.00107 0.00000 0.00382 0.00381 1.89663 A24 2.12544 -0.00063 0.00000 -0.00197 -0.00197 2.12347 A25 2.05361 -0.00017 0.00000 -0.00078 -0.00079 2.05282 A26 2.12628 0.00048 0.00000 0.00276 0.00275 2.12903 A27 2.10330 -0.00031 0.00000 -0.00196 -0.00197 2.10133 A28 2.11767 0.00058 0.00000 0.00213 0.00213 2.11980 A29 2.07892 -0.00044 0.00000 -0.00195 -0.00196 2.07696 A30 2.08660 -0.00014 0.00000 -0.00018 -0.00018 2.08642 A31 2.10552 -0.00009 0.00000 -0.00063 -0.00063 2.10489 A32 2.08622 0.00008 0.00000 0.00050 0.00049 2.08671 A33 2.09143 0.00001 0.00000 0.00011 0.00010 2.09154 A34 2.07817 -0.00043 0.00000 -0.00158 -0.00158 2.07659 A35 2.10271 0.00028 0.00000 0.00115 0.00115 2.10385 A36 2.10229 0.00015 0.00000 0.00041 0.00041 2.10270 A37 2.08563 0.00074 0.00000 0.00270 0.00270 2.08832 A38 1.87377 -0.00097 0.00000 -0.00263 -0.00265 1.87112 A39 2.32356 0.00023 0.00000 -0.00015 -0.00014 2.32342 A40 1.87260 -0.00104 0.00000 -0.00304 -0.00304 1.86956 A41 2.32587 0.00023 0.00000 -0.00003 -0.00002 2.32584 A42 2.08470 0.00081 0.00000 0.00306 0.00306 2.08777 A43 1.89410 0.00132 0.00000 0.00455 0.00454 1.89864 A44 2.26201 -0.00091 0.00000 -0.00357 -0.00357 2.25844 A45 2.12639 -0.00041 0.00000 -0.00120 -0.00120 2.12519 A46 2.05341 -0.00028 0.00000 -0.00141 -0.00141 2.05200 A47 2.12427 0.00037 0.00000 0.00209 0.00209 2.12636 A48 2.10548 -0.00009 0.00000 -0.00067 -0.00067 2.10481 A49 2.11699 0.00066 0.00000 0.00252 0.00252 2.11951 A50 2.07951 -0.00049 0.00000 -0.00220 -0.00220 2.07731 A51 2.08668 -0.00017 0.00000 -0.00032 -0.00032 2.08636 A52 2.10599 -0.00010 0.00000 -0.00048 -0.00048 2.10551 A53 2.08618 0.00012 0.00000 0.00064 0.00064 2.08682 A54 2.09101 -0.00002 0.00000 -0.00017 -0.00017 2.09084 A55 2.07876 -0.00068 0.00000 -0.00251 -0.00251 2.07625 A56 2.10225 0.00031 0.00000 0.00108 0.00108 2.10333 A57 2.10216 0.00037 0.00000 0.00144 0.00144 2.10360 A58 2.18573 0.00011 0.00000 0.00087 0.00092 2.18665 A59 2.20326 0.00026 0.00000 0.00144 0.00138 2.20464 A60 1.89135 -0.00039 0.00000 -0.00285 -0.00286 1.88848 A61 2.26201 -0.00091 0.00000 -0.00356 -0.00357 2.25844 A62 1.89410 0.00131 0.00000 0.00455 0.00454 1.89864 A63 2.12639 -0.00041 0.00000 -0.00120 -0.00120 2.12519 A64 2.05341 -0.00028 0.00000 -0.00141 -0.00141 2.05200 A65 2.12427 0.00037 0.00000 0.00209 0.00209 2.12636 A66 2.10548 -0.00009 0.00000 -0.00067 -0.00067 2.10481 A67 2.11699 0.00066 0.00000 0.00252 0.00252 2.11951 A68 2.07951 -0.00049 0.00000 -0.00220 -0.00220 2.07731 A69 2.08668 -0.00017 0.00000 -0.00032 -0.00032 2.08636 A70 2.10599 -0.00010 0.00000 -0.00048 -0.00048 2.10551 A71 2.08618 0.00012 0.00000 0.00064 0.00064 2.08682 A72 2.09101 -0.00002 0.00000 -0.00017 -0.00017 2.09084 A73 2.07876 -0.00068 0.00000 -0.00251 -0.00251 2.07625 A74 2.10216 0.00037 0.00000 0.00144 0.00144 2.10360 A75 2.10225 0.00031 0.00000 0.00108 0.00108 2.10333 A76 2.08470 0.00081 0.00000 0.00307 0.00306 2.08777 A77 1.87260 -0.00104 0.00000 -0.00303 -0.00304 1.86956 A78 2.32587 0.00023 0.00000 -0.00003 -0.00002 2.32584 A79 1.87377 -0.00097 0.00000 -0.00263 -0.00265 1.87112 A80 2.32356 0.00023 0.00000 -0.00015 -0.00014 2.32342 A81 2.08563 0.00074 0.00000 0.00270 0.00270 2.08832 A82 1.89282 0.00108 0.00000 0.00383 0.00381 1.89663 A83 2.26381 -0.00045 0.00000 -0.00190 -0.00188 2.26193 A84 2.12544 -0.00063 0.00000 -0.00197 -0.00197 2.12347 A85 2.05361 -0.00017 0.00000 -0.00078 -0.00079 2.05282 A86 2.12628 0.00048 0.00000 0.00276 0.00275 2.12903 A87 2.10330 -0.00031 0.00000 -0.00196 -0.00197 2.10133 A88 2.11767 0.00058 0.00000 0.00213 0.00213 2.11980 A89 2.07892 -0.00044 0.00000 -0.00195 -0.00196 2.07696 A90 2.08660 -0.00014 0.00000 -0.00018 -0.00018 2.08642 A91 2.10552 -0.00009 0.00000 -0.00063 -0.00063 2.10489 A92 2.08622 0.00008 0.00000 0.00050 0.00049 2.08671 A93 2.09143 0.00001 0.00000 0.00011 0.00010 2.09154 A94 2.07817 -0.00043 0.00000 -0.00158 -0.00158 2.07659 A95 2.10229 0.00015 0.00000 0.00041 0.00041 2.10270 A96 2.10271 0.00028 0.00000 0.00115 0.00115 2.10385 A97 3.17910 -0.00102 0.00000 -0.01847 -0.01851 3.16059 A98 3.16447 -0.00102 0.00000 -0.01851 -0.01854 3.14594 A99 3.13499 -0.00040 0.00000 -0.00717 -0.00702 3.12798 A100 3.11005 0.00039 0.00000 0.00706 0.00816 3.11821 D1 -0.02306 -0.00000 0.00000 -0.00189 -0.00183 -0.02489 D2 -3.13817 0.00013 0.00000 0.00347 0.00354 -3.13463 D3 3.11853 -0.00000 0.00000 -0.00190 -0.00183 3.11670 D4 0.00342 0.00013 0.00000 0.00346 0.00354 0.00696 D5 -0.02306 -0.00000 0.00000 -0.00192 -0.00183 -0.02489 D6 -3.13817 0.00013 0.00000 0.00346 0.00354 -3.13463 D7 3.11853 -0.00000 0.00000 -0.00191 -0.00183 3.11670 D8 0.00342 0.00013 0.00000 0.00347 0.00354 0.00696 D9 0.04586 0.00013 0.00000 0.00422 0.00411 0.04997 D10 -3.05220 0.00041 0.00000 0.01425 0.01456 -3.03764 D11 -3.12272 -0.00001 0.00000 -0.00123 -0.00135 -3.12407 D12 0.06240 0.00027 0.00000 0.00880 0.00910 0.07150 D13 0.94120 0.00089 0.00000 0.03812 0.03814 0.97934 D14 -2.10982 0.00112 0.00000 0.04685 0.04685 -2.06297 D15 -2.17328 0.00103 0.00000 0.04359 0.04363 -2.12966 D16 1.05888 0.00126 0.00000 0.05233 0.05234 1.11122 D17 -0.02308 -0.00006 0.00000 -0.00211 -0.00205 -0.02513 D18 3.11852 -0.00006 0.00000 -0.00212 -0.00205 3.11647 D19 3.07628 -0.00030 0.00000 -0.01175 -0.01208 3.06420 D20 -0.06532 -0.00030 0.00000 -0.01176 -0.01208 -0.07740 D21 -0.02308 -0.00006 0.00000 -0.00210 -0.00205 -0.02513 D22 3.07628 -0.00031 0.00000 -0.01180 -0.01208 3.06420 D23 3.11852 -0.00006 0.00000 -0.00209 -0.00205 3.11647 D24 -0.06532 -0.00031 0.00000 -0.01179 -0.01208 -0.07740 D25 0.04586 0.00013 0.00000 0.00423 0.00411 0.04997 D26 -3.12272 -0.00001 0.00000 -0.00124 -0.00135 -3.12407 D27 -3.05220 0.00041 0.00000 0.01432 0.01456 -3.03764 D28 0.06240 0.00028 0.00000 0.00885 0.00910 0.07150 D29 -2.10982 0.00112 0.00000 0.04692 0.04685 -2.06297 D30 0.94120 0.00089 0.00000 0.03823 0.03814 0.97934 D31 1.05888 0.00126 0.00000 0.05242 0.05234 1.11122 D32 -2.17328 0.00103 0.00000 0.04373 0.04363 -2.12966 D33 -0.01654 0.00012 0.00000 0.00432 0.00432 -0.01222 D34 3.07412 0.00008 0.00000 0.00344 0.00344 3.07756 D35 -3.08021 0.00030 0.00000 0.01168 0.01167 -3.06854 D36 0.01045 0.00026 0.00000 0.01080 0.01079 0.02125 D37 -3.08047 -0.00008 0.00000 -0.00247 -0.00246 -3.08293 D38 0.10071 0.00009 0.00000 0.00376 0.00377 0.10447 D39 -0.01582 -0.00025 0.00000 -0.00969 -0.00969 -0.02551 D40 -3.11783 -0.00008 0.00000 -0.00347 -0.00346 -3.12129 D41 3.11114 0.00009 0.00000 0.00275 0.00275 3.11389 D42 -0.03432 0.00032 0.00000 0.01048 0.01049 -0.02382 D43 0.02638 0.00009 0.00000 0.00359 0.00359 0.02997 D44 -3.11907 0.00032 0.00000 0.01132 0.01133 -3.10774 D45 -3.12266 -0.00010 0.00000 -0.00430 -0.00430 -3.12696 D46 -0.00120 -0.00018 0.00000 -0.00773 -0.00773 -0.00893 D47 -0.02715 -0.00014 0.00000 -0.00511 -0.00511 -0.03227 D48 3.09430 -0.00022 0.00000 -0.00854 -0.00854 3.08577 D49 -0.00879 0.00002 0.00000 0.00070 0.00069 -0.00810 D50 3.13190 0.00012 0.00000 0.00409 0.00409 3.13598 D51 3.13661 -0.00021 0.00000 -0.00694 -0.00693 3.12968 D52 -0.00589 -0.00011 0.00000 -0.00354 -0.00353 -0.00942 D53 -0.00811 -0.00010 0.00000 -0.00359 -0.00359 -0.01170 D54 3.13809 0.00006 0.00000 0.00201 0.00201 3.14010 D55 3.13439 -0.00020 0.00000 -0.00700 -0.00700 3.12739 D56 -0.00260 -0.00004 0.00000 -0.00140 -0.00140 -0.00399 D57 0.00763 0.00006 0.00000 0.00208 0.00208 0.00971 D58 -3.12662 0.00014 0.00000 0.00503 0.00504 -3.12158 D59 -3.13858 -0.00010 0.00000 -0.00353 -0.00353 3.14107 D60 0.01036 -0.00002 0.00000 -0.00058 -0.00058 0.00977 D61 0.00946 0.00006 0.00000 0.00216 0.00216 0.01162 D62 -3.10580 0.00018 0.00000 0.00666 0.00667 -3.09914 D63 -3.13948 -0.00002 0.00000 -0.00079 -0.00079 -3.14027 D64 0.02845 0.00010 0.00000 0.00371 0.00372 0.03217 D65 -0.00842 0.00004 0.00000 0.00181 0.00180 -0.00662 D66 3.12643 0.00002 0.00000 0.00121 0.00120 3.12763 D67 3.10916 -0.00005 0.00000 -0.00224 -0.00224 3.10692 D68 -0.03917 -0.00007 0.00000 -0.00284 -0.00285 -0.04202 D69 0.01490 0.00013 0.00000 0.00485 0.00486 0.01976 D70 3.12060 -0.00004 0.00000 -0.00087 -0.00088 3.11972 D71 -3.12106 0.00015 0.00000 0.00537 0.00537 -3.11568 D72 -0.01536 -0.00002 0.00000 -0.00036 -0.00036 -0.01572 D73 -3.13126 0.00003 0.00000 0.00024 0.00025 -3.13101 D74 0.00459 0.00006 0.00000 0.00168 0.00168 0.00627 D75 0.00294 -0.00000 0.00000 -0.00044 -0.00043 0.00251 D76 3.13879 0.00003 0.00000 0.00100 0.00100 3.13979 D77 3.11464 -0.00014 0.00000 -0.00629 -0.00627 3.10836 D78 -0.01962 -0.00018 0.00000 -0.00739 -0.00738 -0.02700 D79 0.01722 0.00001 0.00000 0.00056 0.00056 0.01778 D80 -3.11704 -0.00003 0.00000 -0.00054 -0.00055 -3.11758 D81 -0.00719 0.00000 0.00000 -0.00003 -0.00003 -0.00722 D82 3.13914 -0.00003 0.00000 -0.00086 -0.00086 3.13828 D83 3.12715 0.00005 0.00000 0.00108 0.00108 3.12823 D84 -0.00970 0.00001 0.00000 0.00024 0.00025 -0.00945 D85 -0.00473 -0.00003 0.00000 -0.00077 -0.00077 -0.00551 D86 -3.14054 -0.00002 0.00000 -0.00059 -0.00059 -3.14114 D87 3.13210 0.00000 0.00000 0.00006 0.00006 3.13216 D88 -0.00371 0.00001 0.00000 0.00024 0.00024 -0.00347 D89 0.00681 0.00003 0.00000 0.00099 0.00099 0.00780 D90 -3.12904 -0.00001 0.00000 -0.00044 -0.00044 -3.12948 D91 -3.14058 0.00002 0.00000 0.00081 0.00081 -3.13977 D92 0.00675 -0.00001 0.00000 -0.00062 -0.00062 0.00613 D93 0.10071 0.00009 0.00000 0.00378 0.00377 0.10447 D94 -3.08047 -0.00007 0.00000 -0.00242 -0.00246 -3.08293 D95 -3.11783 -0.00008 0.00000 -0.00348 -0.00346 -3.12129 D96 -0.01582 -0.00025 0.00000 -0.00968 -0.00969 -0.02551 D97 3.07412 0.00008 0.00000 0.00341 0.00344 3.07756 D98 -0.01654 0.00012 0.00000 0.00429 0.00432 -0.01222 D99 0.01045 0.00026 0.00000 0.01079 0.01079 0.02125 D100 -3.08021 0.00030 0.00000 0.01168 0.01167 -3.06854 D101 3.11464 -0.00014 0.00000 -0.00625 -0.00627 3.10836 D102 -0.01962 -0.00018 0.00000 -0.00737 -0.00738 -0.02700 D103 0.01722 0.00001 0.00000 0.00057 0.00056 0.01778 D104 -3.11704 -0.00003 0.00000 -0.00055 -0.00055 -3.11758 D105 -3.12106 0.00015 0.00000 0.00534 0.00537 -3.11568 D106 0.01490 0.00013 0.00000 0.00483 0.00486 0.01976 D107 -0.01536 -0.00002 0.00000 -0.00036 -0.00036 -0.01572 D108 3.12060 -0.00004 0.00000 -0.00086 -0.00088 3.11972 D109 -0.00719 0.00000 0.00000 -0.00003 -0.00003 -0.00722 D110 3.13914 -0.00003 0.00000 -0.00087 -0.00086 3.13828 D111 3.12715 0.00005 0.00000 0.00109 0.00108 3.12823 D112 -0.00970 0.00001 0.00000 0.00025 0.00025 -0.00945 D113 -0.00473 -0.00003 0.00000 -0.00078 -0.00077 -0.00551 D114 -3.14054 -0.00002 0.00000 -0.00059 -0.00059 -3.14114 D115 3.13210 0.00000 0.00000 0.00006 0.00006 3.13216 D116 -0.00371 0.00001 0.00000 0.00024 0.00024 -0.00347 D117 0.00681 0.00003 0.00000 0.00101 0.00099 0.00780 D118 -3.12904 -0.00001 0.00000 -0.00044 -0.00044 -3.12948 D119 -3.14058 0.00002 0.00000 0.00082 0.00081 -3.13977 D120 0.00675 -0.00001 0.00000 -0.00063 -0.00062 0.00613 D121 0.00294 -0.00000 0.00000 -0.00044 -0.00043 0.00251 D122 -3.13126 0.00003 0.00000 0.00022 0.00025 -3.13101 D123 3.13879 0.00003 0.00000 0.00101 0.00100 3.13979 D124 0.00459 0.00006 0.00000 0.00167 0.00168 0.00627 D125 -0.00842 0.00004 0.00000 0.00182 0.00180 -0.00662 D126 3.10916 -0.00005 0.00000 -0.00224 -0.00224 3.10692 D127 3.12643 0.00002 0.00000 0.00123 0.00120 3.12763 D128 -0.03917 -0.00007 0.00000 -0.00283 -0.00285 -0.04202 D129 -0.00120 -0.00018 0.00000 -0.00773 -0.00773 -0.00893 D130 3.09430 -0.00022 0.00000 -0.00855 -0.00854 3.08577 D131 -3.12266 -0.00010 0.00000 -0.00430 -0.00430 -3.12696 D132 -0.02715 -0.00014 0.00000 -0.00511 -0.00511 -0.03227 D133 -3.10580 0.00018 0.00000 0.00667 0.00667 -3.09914 D134 0.02845 0.00010 0.00000 0.00372 0.00372 0.03217 D135 0.00946 0.00006 0.00000 0.00216 0.00216 0.01162 D136 -3.13948 -0.00002 0.00000 -0.00079 -0.00079 -3.14027 D137 3.11114 0.00009 0.00000 0.00275 0.00275 3.11389 D138 -0.03432 0.00032 0.00000 0.01048 0.01049 -0.02382 D139 0.02638 0.00009 0.00000 0.00360 0.00359 0.02997 D140 -3.11907 0.00032 0.00000 0.01132 0.01133 -3.10774 D141 -0.00879 0.00002 0.00000 0.00069 0.00069 -0.00810 D142 3.13190 0.00012 0.00000 0.00409 0.00409 3.13598 D143 3.13661 -0.00021 0.00000 -0.00694 -0.00693 3.12968 D144 -0.00589 -0.00011 0.00000 -0.00354 -0.00353 -0.00942 D145 -0.00811 -0.00010 0.00000 -0.00359 -0.00359 -0.01170 D146 3.13809 0.00006 0.00000 0.00201 0.00201 3.14010 D147 3.13439 -0.00020 0.00000 -0.00700 -0.00700 3.12739 D148 -0.00260 -0.00004 0.00000 -0.00140 -0.00140 -0.00399 D149 0.00763 0.00006 0.00000 0.00209 0.00208 0.00971 D150 -3.12662 0.00014 0.00000 0.00504 0.00504 -3.12158 D151 -3.13858 -0.00010 0.00000 -0.00353 -0.00353 3.14107 D152 0.01036 -0.00002 0.00000 -0.00058 -0.00058 0.00977 Item Value Threshold Converged? Maximum Force 0.045325 0.000450 NO RMS Force 0.004414 0.000300 NO Maximum Displacement 0.380065 0.001800 NO RMS Displacement 0.088908 0.001200 NO Predicted change in Energy=-4.362119D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C32H18N4 Framework group C2[C2(HCCH),X(C30H16N4)] Deg. of freedom 77 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 0.183056 2 6 0 0.174918 -1.200220 0.861680 3 6 0 0.204799 -1.192278 2.273434 4 6 0 0.000000 -0.000000 2.962595 5 6 0 -0.204799 1.192278 2.273434 6 6 0 -0.174918 1.200220 0.861680 7 7 0 -0.356763 2.388909 0.132604 8 6 0 0.485624 3.516100 0.152612 9 6 0 1.652887 3.737909 0.875890 10 6 0 2.313865 4.945060 0.678503 11 6 0 1.832235 5.903204 -0.222116 12 6 0 0.679439 5.664893 -0.958081 13 6 0 0.000000 4.459840 -0.778578 14 6 0 -1.173083 3.885008 -1.397883 15 6 0 -1.358348 2.606193 -0.829825 16 6 0 -2.425268 1.791201 -1.193130 17 6 0 -3.301800 2.271322 -2.159773 18 6 0 -3.126444 3.532580 -2.743175 19 6 0 -2.067483 4.346511 -2.363930 20 1 0 -1.939911 5.326610 -2.808372 21 1 0 -3.828079 3.876733 -3.493351 22 1 0 -4.139371 1.654452 -2.462689 23 1 0 -2.580665 0.819853 -0.742512 24 1 0 0.317858 6.399197 -1.668249 25 1 0 2.371054 6.834091 -0.350884 26 1 0 3.222438 5.143414 1.234278 27 1 0 2.046140 3.005331 1.567781 28 6 0 -0.504885 2.367229 3.022020 29 7 0 -0.767835 3.305409 3.639970 30 1 0 0.000000 -0.000000 4.044324 31 6 0 0.504885 -2.367229 3.022020 32 7 0 0.767835 -3.305409 3.639970 33 7 0 0.356763 -2.388909 0.132604 34 6 0 1.358348 -2.606193 -0.829825 35 6 0 2.425268 -1.791201 -1.193130 36 6 0 3.301800 -2.271322 -2.159773 37 6 0 3.126444 -3.532580 -2.743175 38 6 0 2.067483 -4.346511 -2.363930 39 6 0 1.173083 -3.885008 -1.397883 40 6 0 -0.000000 -4.459840 -0.778578 41 6 0 -0.485624 -3.516100 0.152612 42 6 0 -1.652887 -3.737909 0.875890 43 6 0 -2.313865 -4.945060 0.678503 44 6 0 -1.832235 -5.903204 -0.222116 45 6 0 -0.679439 -5.664893 -0.958081 46 1 0 -0.317858 -6.399197 -1.668249 47 1 0 -2.371054 -6.834091 -0.350884 48 1 0 -3.222438 -5.143414 1.234278 49 1 0 -2.046140 -3.005331 1.567781 50 1 0 1.939911 -5.326610 -2.808372 51 1 0 3.828079 -3.876733 -3.493351 52 1 0 4.139371 -1.654452 -2.462689 53 1 0 2.580665 -0.819853 -0.742512 54 1 0 -0.000000 0.000000 -0.898049 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1829642 0.0716244 0.0690063 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 583 symmetry adapted cartesian basis functions of A symmetry. There are 569 symmetry adapted cartesian basis functions of B symmetry. There are 545 symmetry adapted basis functions of A symmetry. There are 535 symmetry adapted basis functions of B symmetry. 1080 basis functions, 1656 primitive gaussians, 1152 cartesian basis functions 119 alpha electrons 119 beta electrons nuclear repulsion energy 3413.2629167631 Hartrees. NAtoms= 54 NActive= 54 NUniq= 29 SFac= 3.47D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 54. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 3413.2533915305 Hartrees. One-electron integrals computed using PRISM. NBasis= 1080 RedAO= T EigKep= 1.13D-06 NBF= 545 535 NBsUse= 1063 1.00D-06 EigRej= 9.81D-07 NBFU= 536 527 Initial guess from the checkpoint file: "/scratch/webmo-77271/773/Gau-756786.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.997468 0.000000 -0.000000 -0.071117 Ang= -8.16 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 56611008. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 94. Iteration 1 A*A^-1 deviation from orthogonality is 4.27D-15 for 2014 187. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3675. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3675 1649. Error on total polarization charges = 0.07676 SCF Done: E(RB3LYP) = -1449.69242532 A.U. after 14 cycles NFock= 14 Conv=0.22D-08 -V/T= 2.0042 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.98 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000259040 0.000005975 0.000144071 2 6 0.001372154 0.000404629 0.000076274 3 6 -0.000910153 -0.000875261 -0.002602444 4 6 0.001155293 0.000026647 0.000642542 5 6 -0.002720386 0.000791522 0.000583239 6 6 0.000801985 -0.000354482 0.001132922 7 7 0.000449119 -0.000003720 -0.003637060 8 6 -0.001678082 0.001518975 0.001659870 9 6 0.000697258 -0.000507549 -0.000158796 10 6 0.000221203 -0.000132974 0.000585197 11 6 -0.000044707 -0.000026975 -0.000569329 12 6 0.000216414 -0.000623166 -0.000465107 13 6 0.000042812 -0.000023887 -0.000156477 14 6 -0.000183096 -0.000145489 0.000109292 15 6 0.002114266 -0.001261769 0.001208265 16 6 -0.000553617 0.000984066 0.000038375 17 6 -0.000077408 0.000161525 0.000714381 18 6 -0.000022603 -0.000036868 -0.000627970 19 6 -0.000373873 0.000560140 -0.000503695 20 1 0.000050405 -0.000135726 -0.000047379 21 1 -0.000065193 0.000122857 -0.000055120 22 1 -0.000098650 0.000173291 0.000010652 23 1 -0.000140659 -0.000084683 0.000258896 24 1 -0.000056447 0.000149587 -0.000074921 25 1 0.000071855 -0.000090278 -0.000092429 26 1 0.000079696 -0.000195710 0.000007659 27 1 0.000194357 0.000307713 0.000454601 28 6 0.003467155 0.000159325 -0.003511381 29 7 -0.002330876 -0.000414891 0.001546702 30 1 -0.000063998 -0.000001476 -0.000035594 31 6 -0.001149506 -0.000105868 0.004800393 32 7 0.000070766 0.000362761 -0.002803712 33 7 -0.002852122 -0.000051706 0.002300576 34 6 0.002095600 0.001358871 0.001133145 35 6 -0.000224445 -0.001002012 -0.000471111 36 6 0.000571563 -0.000150127 -0.000439546 37 6 -0.000546485 0.000023741 0.000311459 38 6 -0.000605001 -0.000582718 -0.000040728 39 6 -0.000008782 0.000141063 -0.000216010 40 6 -0.000111166 0.000022311 0.000118460 41 6 0.000578922 -0.001544327 -0.002271192 42 6 0.000214647 0.000528582 0.000665972 43 6 0.000608819 0.000152119 -0.000123562 44 6 -0.000507984 0.000014227 0.000261938 45 6 -0.000302895 0.000621171 0.000417009 46 1 -0.000088096 -0.000152921 -0.000005470 47 1 -0.000043812 0.000090925 0.000108026 48 1 0.000041602 0.000198507 0.000059804 49 1 0.000499292 -0.000291714 -0.000068813 50 1 -0.000018457 0.000136463 0.000065147 51 1 -0.000076830 -0.000126133 -0.000023869 52 1 -0.000036828 -0.000176415 -0.000086001 53 1 0.000142764 0.000084731 -0.000257725 54 1 -0.000124831 -0.000002879 -0.000069428 ------------------------------------------------------------------- Cartesian Forces: Max 0.004800393 RMS 0.000983463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002816592 RMS 0.000520645 Search for a local minimum. Step number 2 out of a maximum of 322 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= -4.18D-03 DEPred=-4.36D-03 R= 9.59D-01 TightC=F SS= 1.41D+00 RLast= 1.86D-01 DXNew= 5.0454D-01 5.5739D-01 Trust test= 9.59D-01 RLast= 1.86D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01483 0.01485 0.01531 0.01575 0.01634 Eigenvalues --- 0.01655 0.01667 0.01669 0.01802 0.01802 Eigenvalues --- 0.01808 0.01811 0.01817 0.01837 0.01851 Eigenvalues --- 0.01853 0.01859 0.01859 0.01907 0.01911 Eigenvalues --- 0.01976 0.01988 0.02035 0.02035 0.02038 Eigenvalues --- 0.02038 0.02045 0.02062 0.02063 0.02066 Eigenvalues --- 0.02067 0.02067 0.02067 0.02069 0.02071 Eigenvalues --- 0.02072 0.02087 0.02107 0.02107 0.02110 Eigenvalues --- 0.02110 0.02112 0.02112 0.02115 0.02116 Eigenvalues --- 0.02117 0.02117 0.02123 0.02133 0.04684 Eigenvalues --- 0.04685 0.04685 0.04716 0.15997 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16014 0.21999 0.21999 0.22000 0.22002 Eigenvalues --- 0.22591 0.22592 0.22595 0.22607 0.22836 Eigenvalues --- 0.23852 0.24464 0.24467 0.24509 0.24519 Eigenvalues --- 0.24811 0.24841 0.24876 0.24949 0.24964 Eigenvalues --- 0.24965 0.24967 0.24970 0.24990 0.24996 Eigenvalues --- 0.25102 0.35359 0.35364 0.35366 0.35367 Eigenvalues --- 0.35395 0.35396 0.35409 0.35412 0.35424 Eigenvalues --- 0.35425 0.35429 0.35429 0.35529 0.35532 Eigenvalues --- 0.35576 0.35579 0.35589 0.35668 0.35702 Eigenvalues --- 0.35704 0.35775 0.35799 0.39171 0.39419 Eigenvalues --- 0.39789 0.39831 0.41120 0.41252 0.41309 Eigenvalues --- 0.41397 0.41853 0.41867 0.41925 0.41953 Eigenvalues --- 0.42160 0.42162 0.42201 0.43326 0.43327 Eigenvalues --- 0.43480 0.43509 0.43660 0.43988 0.44631 Eigenvalues --- 0.45238 0.45324 0.45349 0.45359 0.45424 Eigenvalues --- 0.45582 0.45730 0.45759 0.45787 0.45926 Eigenvalues --- 0.46111 0.46166 0.46201 0.49343 1.12273 Eigenvalues --- 1.19202 RFO step: Lambda=-3.71244099D-04 EMin= 1.48342054D-02 Quartic linear search produced a step of -0.01131. Iteration 1 RMS(Cart)= 0.03328706 RMS(Int)= 0.00014215 Iteration 2 RMS(Cart)= 0.00036191 RMS(Int)= 0.00001424 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001424 ClnCor: largest displacement from symmetrization is 4.14D-04 for atom 31. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62642 0.00060 0.00022 0.00004 0.00024 2.62665 R2 2.62642 0.00060 0.00022 0.00004 0.00024 2.62665 R3 2.04299 0.00014 0.00003 0.00021 0.00024 2.04324 R4 2.66847 -0.00142 0.00018 -0.00430 -0.00412 2.66435 R5 2.65747 0.00131 0.00013 0.00227 0.00239 2.65986 R6 2.63101 0.00093 0.00024 0.00076 0.00103 2.63204 R7 2.69307 0.00191 0.00008 0.00411 0.00418 2.69725 R8 2.63101 0.00093 0.00024 0.00076 0.00103 2.63204 R9 2.04417 -0.00007 0.00003 -0.00039 -0.00036 2.04381 R10 2.66847 -0.00142 0.00018 -0.00430 -0.00412 2.66435 R11 2.69307 0.00191 0.00008 0.00411 0.00418 2.69725 R12 2.65747 0.00131 0.00013 0.00227 0.00239 2.65986 R13 2.65947 -0.00186 0.00024 -0.00596 -0.00572 2.65374 R14 2.65683 -0.00129 0.00024 -0.00455 -0.00431 2.65253 R15 2.62858 0.00078 0.00013 0.00093 0.00105 2.62963 R16 2.66819 0.00027 0.00017 -0.00032 -0.00015 2.66804 R17 2.62738 0.00020 0.00016 -0.00050 -0.00034 2.62704 R18 2.04408 0.00039 0.00004 0.00088 0.00092 2.04500 R19 2.64637 0.00082 0.00015 0.00098 0.00113 2.64751 R20 2.04731 0.00021 0.00003 0.00042 0.00045 2.04776 R21 2.62350 0.00046 0.00017 0.00009 0.00026 2.62377 R22 2.04707 0.00015 0.00003 0.00024 0.00027 2.04734 R23 2.63616 0.00096 0.00013 0.00143 0.00155 2.63771 R24 2.04779 0.00011 0.00003 0.00012 0.00016 2.04795 R25 2.73201 0.00084 0.00017 0.00165 0.00182 2.73383 R26 2.66738 0.00057 0.00019 0.00053 0.00073 2.66811 R27 2.63627 0.00091 0.00012 0.00133 0.00145 2.63772 R28 2.62836 0.00125 0.00014 0.00191 0.00206 2.63042 R29 2.62748 0.00017 0.00017 -0.00062 -0.00045 2.62703 R30 2.04468 0.00023 0.00004 0.00042 0.00046 2.04514 R31 2.64688 0.00085 0.00015 0.00101 0.00116 2.64804 R32 2.04738 0.00019 0.00003 0.00033 0.00037 2.04775 R33 2.62373 0.00035 0.00018 -0.00023 -0.00006 2.62367 R34 2.04710 0.00014 0.00003 0.00020 0.00023 2.04734 R35 2.04789 0.00009 0.00003 0.00006 0.00009 2.04798 R36 2.18031 -0.00282 0.00043 -0.00470 -0.00428 2.17603 R37 2.18031 -0.00282 0.00043 -0.00470 -0.00428 2.17603 R38 2.65683 -0.00129 0.00024 -0.00455 -0.00431 2.65253 R39 2.65947 -0.00186 0.00024 -0.00596 -0.00572 2.65374 R40 2.62836 0.00125 0.00014 0.00191 0.00206 2.63042 R41 2.66738 0.00057 0.00019 0.00053 0.00073 2.66811 R42 2.62748 0.00017 0.00017 -0.00062 -0.00045 2.62703 R43 2.04468 0.00023 0.00004 0.00042 0.00046 2.04514 R44 2.64688 0.00085 0.00015 0.00101 0.00116 2.64804 R45 2.04738 0.00019 0.00003 0.00033 0.00037 2.04775 R46 2.62373 0.00035 0.00018 -0.00023 -0.00006 2.62367 R47 2.04710 0.00014 0.00003 0.00020 0.00023 2.04734 R48 2.63627 0.00091 0.00012 0.00133 0.00145 2.63772 R49 2.04789 0.00009 0.00003 0.00006 0.00009 2.04798 R50 2.73201 0.00084 0.00017 0.00166 0.00182 2.73383 R51 2.66819 0.00027 0.00017 -0.00032 -0.00015 2.66804 R52 2.63616 0.00096 0.00013 0.00143 0.00155 2.63771 R53 2.62858 0.00078 0.00013 0.00093 0.00105 2.62963 R54 2.62738 0.00020 0.00016 -0.00050 -0.00034 2.62704 R55 2.04408 0.00039 0.00004 0.00088 0.00092 2.04500 R56 2.64637 0.00082 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0.03217 -0.00007 -0.00004 -0.00477 -0.00481 0.02736 D135 0.01162 -0.00009 -0.00002 -0.00505 -0.00508 0.00654 D136 -3.14027 -0.00002 0.00001 -0.00123 -0.00123 -3.14150 D137 3.11389 0.00003 -0.00003 0.00042 0.00038 3.11427 D138 -0.02382 -0.00004 -0.00012 -0.00156 -0.00169 -0.02551 D139 0.02997 -0.00017 -0.00004 -0.00921 -0.00926 0.02071 D140 -3.10774 -0.00025 -0.00013 -0.01119 -0.01132 -3.11906 D141 -0.00810 0.00004 -0.00001 0.00186 0.00185 -0.00625 D142 3.13598 0.00003 -0.00005 0.00221 0.00216 3.13814 D143 3.12968 0.00011 0.00008 0.00380 0.00387 3.13356 D144 -0.00942 0.00010 0.00004 0.00415 0.00419 -0.00524 D145 -0.01170 0.00007 0.00004 0.00381 0.00386 -0.00785 D146 3.14010 -0.00001 -0.00002 -0.00023 -0.00025 3.13985 D147 3.12739 0.00008 0.00008 0.00347 0.00354 3.13093 D148 -0.00399 -0.00001 0.00002 -0.00058 -0.00056 -0.00456 D149 0.00971 -0.00004 -0.00002 -0.00213 -0.00215 0.00756 D150 -3.12158 -0.00011 -0.00006 -0.00594 -0.00600 -3.12758 D151 3.14107 0.00004 0.00004 0.00192 0.00196 -3.14015 D152 0.00977 -0.00003 0.00001 -0.00188 -0.00188 0.00790 Item Value Threshold Converged? Maximum Force 0.002817 0.000450 NO RMS Force 0.000521 0.000300 NO Maximum Displacement 0.144500 0.001800 NO RMS Displacement 0.033356 0.001200 NO Predicted change in Energy=-1.879935D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C32H18N4 Framework group C2[C2(HCCH),X(C30H16N4)] Deg. of freedom 77 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 0.172544 2 6 0 0.185786 -1.198357 0.851830 3 6 0 0.219507 -1.188717 2.261306 4 6 0 0.000000 -0.000000 2.953186 5 6 0 -0.219507 1.188717 2.261306 6 6 0 -0.185786 1.198357 0.851830 7 7 0 -0.368850 2.392081 0.128867 8 6 0 0.468466 3.518790 0.167435 9 6 0 1.616159 3.743485 0.921556 10 6 0 2.280904 4.950848 0.740010 11 6 0 1.820854 5.908026 -0.173756 12 6 0 0.684439 5.669818 -0.935059 13 6 0 -0.000000 4.464527 -0.770377 14 6 0 -1.165170 3.890538 -1.407403 15 6 0 -1.360599 2.612678 -0.839649 16 6 0 -2.421999 1.796544 -1.220308 17 6 0 -3.285013 2.277262 -2.198405 18 6 0 -3.101630 3.539483 -2.778718 19 6 0 -2.046993 4.352498 -2.385822 20 1 0 -1.911790 5.332349 -2.828671 21 1 0 -3.793050 3.883803 -3.538420 22 1 0 -4.117728 1.660079 -2.514484 23 1 0 -2.580297 0.822422 -0.776150 24 1 0 0.336421 6.405143 -1.651049 25 1 0 2.361901 6.839491 -0.289527 26 1 0 3.175389 5.150575 1.318161 27 1 0 1.989125 3.011768 1.626235 28 6 0 -0.514175 2.370923 3.004820 29 7 0 -0.768833 3.306011 3.626695 30 1 0 0.000000 -0.000000 4.034726 31 6 0 0.514175 -2.370923 3.004820 32 7 0 0.768833 -3.306011 3.626695 33 7 0 0.368850 -2.392081 0.128867 34 6 0 1.360599 -2.612678 -0.839649 35 6 0 2.421999 -1.796544 -1.220308 36 6 0 3.285013 -2.277262 -2.198405 37 6 0 3.101630 -3.539483 -2.778718 38 6 0 2.046993 -4.352498 -2.385822 39 6 0 1.165170 -3.890538 -1.407403 40 6 0 -0.000000 -4.464527 -0.770377 41 6 0 -0.468466 -3.518790 0.167435 42 6 0 -1.616159 -3.743485 0.921556 43 6 0 -2.280904 -4.950848 0.740010 44 6 0 -1.820854 -5.908026 -0.173756 45 6 0 -0.684439 -5.669818 -0.935059 46 1 0 -0.336421 -6.405143 -1.651049 47 1 0 -2.361901 -6.839491 -0.289527 48 1 0 -3.175389 -5.150575 1.318161 49 1 0 -1.989125 -3.011768 1.626235 50 1 0 1.911790 -5.332349 -2.828671 51 1 0 3.793050 -3.883803 -3.538420 52 1 0 4.117728 -1.660079 -2.514484 53 1 0 2.580297 -0.822422 -0.776150 54 1 0 -0.000000 0.000000 -0.908690 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1835225 0.0716745 0.0687742 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 583 symmetry adapted cartesian basis functions of A symmetry. There are 569 symmetry adapted cartesian basis functions of B symmetry. There are 545 symmetry adapted basis functions of A symmetry. There are 535 symmetry adapted basis functions of B symmetry. 1080 basis functions, 1656 primitive gaussians, 1152 cartesian basis functions 119 alpha electrons 119 beta electrons nuclear repulsion energy 3414.2450212596 Hartrees. NAtoms= 54 NActive= 54 NUniq= 29 SFac= 3.47D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 54. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 3414.2354910140 Hartrees. One-electron integrals computed using PRISM. NBasis= 1080 RedAO= T EigKep= 1.17D-06 NBF= 545 535 NBsUse= 1063 1.00D-06 EigRej= 9.71D-07 NBFU= 536 527 Initial guess from the checkpoint file: "/scratch/webmo-77271/773/Gau-756786.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000317 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (B) (A) (A) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 56663148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 3.61D-15 for 3794 2931. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2379 482. Error on total polarization charges = 0.07713 SCF Done: E(RB3LYP) = -1449.69259315 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0042 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.98 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000620815 -0.000014319 -0.000345280 2 6 0.000468317 -0.000030481 -0.000204930 3 6 -0.000085756 0.000605491 -0.000542968 4 6 0.000504207 0.000011630 0.000280426 5 6 -0.000484952 -0.000618654 0.000225556 6 6 0.000071646 0.000042936 0.000505242 7 7 0.000469903 0.000892622 -0.000972464 8 6 -0.000717800 -0.000101130 0.000647131 9 6 0.000328490 -0.000554713 0.000016555 10 6 0.000061158 -0.000159827 0.000430143 11 6 -0.000008544 0.000104673 -0.000371078 12 6 0.000230344 -0.000150430 -0.000220451 13 6 -0.000191138 0.000042823 -0.000295750 14 6 0.000222386 0.000091446 -0.000210827 15 6 -0.000026973 -0.000717537 0.000516437 16 6 -0.000321579 0.000396255 -0.000001058 17 6 -0.000055818 0.000149033 0.000394929 18 6 -0.000059072 -0.000051532 -0.000382185 19 6 -0.000061661 0.000224501 -0.000180165 20 1 -0.000004459 -0.000056337 -0.000038678 21 1 -0.000013356 0.000066874 -0.000011194 22 1 -0.000009697 0.000070982 -0.000017219 23 1 0.000035964 -0.000033494 0.000106876 24 1 -0.000036474 0.000043011 -0.000045004 25 1 -0.000015241 -0.000037397 -0.000028358 26 1 0.000056683 -0.000014898 -0.000049147 27 1 -0.000020867 -0.000065741 0.000086970 28 6 -0.001157381 0.000156374 0.000977694 29 7 0.001862832 0.000314053 -0.001122875 30 1 0.000004234 0.000000098 0.000002355 31 6 0.000225972 -0.000177858 -0.001495718 32 7 0.000038996 -0.000270187 0.002180619 33 7 -0.000546805 -0.000894396 0.000929693 34 6 0.000399082 0.000726119 -0.000309481 35 6 -0.000156377 -0.000407280 -0.000264768 36 6 0.000311217 -0.000143142 -0.000252884 37 6 -0.000357493 0.000041923 0.000150503 38 6 -0.000177579 -0.000230019 0.000047106 39 6 -0.000058645 -0.000087669 0.000301896 40 6 -0.000350352 -0.000055312 -0.000005412 41 6 0.000167792 0.000088443 -0.000953029 42 6 0.000167598 0.000566155 0.000259355 43 6 0.000391876 0.000170277 -0.000178178 44 6 -0.000315938 -0.000112157 0.000190610 45 6 -0.000071143 0.000154102 0.000308994 46 1 -0.000055921 -0.000045142 -0.000006383 47 1 -0.000033430 0.000036274 0.000001289 48 1 -0.000012395 0.000015920 0.000073779 49 1 0.000060546 0.000066656 -0.000064901 50 1 -0.000037179 0.000055376 0.000015520 51 1 -0.000014187 -0.000067509 -0.000004125 52 1 -0.000017232 -0.000071603 0.000002242 53 1 0.000108529 0.000036827 -0.000026513 54 1 -0.000091516 -0.000002111 -0.000050898 ------------------------------------------------------------------- Cartesian Forces: Max 0.002180619 RMS 0.000416647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002194247 RMS 0.000251033 Search for a local minimum. Step number 3 out of a maximum of 322 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= -1.68D-04 DEPred=-1.88D-04 R= 8.93D-01 TightC=F SS= 1.41D+00 RLast= 9.53D-02 DXNew= 8.4853D-01 2.8582D-01 Trust test= 8.93D-01 RLast= 9.53D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.01377 0.01485 0.01531 0.01549 0.01634 Eigenvalues --- 0.01658 0.01666 0.01697 0.01800 0.01802 Eigenvalues --- 0.01807 0.01809 0.01810 0.01835 0.01850 Eigenvalues --- 0.01853 0.01857 0.01867 0.01908 0.01908 Eigenvalues --- 0.01973 0.02035 0.02035 0.02038 0.02038 Eigenvalues --- 0.02045 0.02062 0.02062 0.02066 0.02066 Eigenvalues --- 0.02067 0.02067 0.02069 0.02070 0.02071 Eigenvalues --- 0.02087 0.02105 0.02107 0.02108 0.02110 Eigenvalues --- 0.02110 0.02111 0.02112 0.02116 0.02117 Eigenvalues --- 0.02117 0.02120 0.02123 0.02712 0.04684 Eigenvalues --- 0.04685 0.04685 0.04897 0.15927 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 0.16001 Eigenvalues --- 0.16027 0.21884 0.22000 0.22000 0.22000 Eigenvalues --- 0.22011 0.22593 0.22593 0.22596 0.22631 Eigenvalues --- 0.23873 0.24476 0.24479 0.24519 0.24528 Eigenvalues --- 0.24575 0.24840 0.24963 0.24970 0.24977 Eigenvalues --- 0.24980 0.24986 0.24990 0.24994 0.24997 Eigenvalues --- 0.25726 0.34128 0.35364 0.35365 0.35367 Eigenvalues --- 0.35370 0.35395 0.35398 0.35409 0.35413 Eigenvalues --- 0.35425 0.35427 0.35429 0.35434 0.35532 Eigenvalues --- 0.35536 0.35576 0.35584 0.35601 0.35677 Eigenvalues --- 0.35705 0.35774 0.35822 0.38295 0.39424 Eigenvalues --- 0.39783 0.39790 0.41120 0.41250 0.41365 Eigenvalues --- 0.41409 0.41865 0.41869 0.41925 0.41955 Eigenvalues --- 0.42161 0.42165 0.42664 0.43328 0.43337 Eigenvalues --- 0.43481 0.43491 0.43660 0.44058 0.44628 Eigenvalues --- 0.45196 0.45324 0.45360 0.45406 0.45425 Eigenvalues --- 0.45538 0.45730 0.45765 0.45787 0.45932 Eigenvalues --- 0.46112 0.46192 0.46201 0.47695 1.19202 Eigenvalues --- 1.20776 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.25621363D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81745 0.18255 Iteration 1 RMS(Cart)= 0.02230610 RMS(Int)= 0.00004812 Iteration 2 RMS(Cart)= 0.00013703 RMS(Int)= 0.00000310 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000310 ClnCor: largest displacement from symmetrization is 2.46D-04 for atom 32. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62665 0.00026 -0.00004 0.00064 0.00060 2.62726 R2 2.62665 0.00026 -0.00004 0.00064 0.00060 2.62726 R3 2.04324 0.00010 -0.00004 0.00034 0.00029 2.04353 R4 2.66435 0.00052 0.00075 -0.00048 0.00028 2.66463 R5 2.65986 0.00063 -0.00044 0.00209 0.00165 2.66151 R6 2.63204 0.00017 -0.00019 0.00078 0.00059 2.63263 R7 2.69725 0.00073 -0.00076 0.00301 0.00225 2.69950 R8 2.63204 0.00017 -0.00019 0.00078 0.00059 2.63263 R9 2.04381 0.00000 0.00007 -0.00011 -0.00004 2.04377 R10 2.66435 0.00052 0.00075 -0.00048 0.00028 2.66463 R11 2.69725 0.00073 -0.00076 0.00301 0.00225 2.69950 R12 2.65986 0.00063 -0.00044 0.00209 0.00165 2.66151 R13 2.65374 0.00015 0.00104 -0.00175 -0.00070 2.65304 R14 2.65253 -0.00015 0.00079 -0.00181 -0.00103 2.65150 R15 2.62963 0.00075 -0.00019 0.00177 0.00158 2.63121 R16 2.66804 0.00054 0.00003 0.00109 0.00112 2.66916 R17 2.62704 0.00008 0.00006 0.00008 0.00014 2.62718 R18 2.04500 0.00010 -0.00017 0.00057 0.00041 2.04540 R19 2.64751 0.00047 -0.00021 0.00129 0.00108 2.64859 R20 2.04776 0.00004 -0.00008 0.00026 0.00018 2.04794 R21 2.62377 0.00010 -0.00005 0.00032 0.00027 2.62404 R22 2.04734 0.00004 -0.00005 0.00020 0.00015 2.04749 R23 2.63771 0.00035 -0.00028 0.00125 0.00097 2.63868 R24 2.04795 0.00006 -0.00003 0.00020 0.00018 2.04812 R25 2.73383 0.00033 -0.00033 0.00147 0.00114 2.73497 R26 2.66811 0.00038 -0.00013 0.00107 0.00094 2.66904 R27 2.63772 0.00037 -0.00026 0.00125 0.00099 2.63871 R28 2.63042 0.00053 -0.00038 0.00176 0.00139 2.63181 R29 2.62703 0.00010 0.00008 0.00007 0.00015 2.62718 R30 2.04514 0.00009 -0.00008 0.00039 0.00030 2.04544 R31 2.64804 0.00045 -0.00021 0.00128 0.00107 2.64911 R32 2.04775 0.00006 -0.00007 0.00028 0.00021 2.04796 R33 2.62367 0.00017 0.00001 0.00033 0.00034 2.62402 R34 2.04734 0.00005 -0.00004 0.00021 0.00017 2.04751 R35 2.04798 0.00005 -0.00002 0.00017 0.00015 2.04813 R36 2.17603 0.00219 0.00078 0.00007 0.00085 2.17688 R37 2.17603 0.00219 0.00078 0.00007 0.00085 2.17688 R38 2.65253 -0.00015 0.00079 -0.00181 -0.00103 2.65150 R39 2.65374 0.00015 0.00104 -0.00175 -0.00070 2.65304 R40 2.63042 0.00053 -0.00038 0.00176 0.00139 2.63181 R41 2.66811 0.00038 -0.00013 0.00107 0.00094 2.66904 R42 2.62703 0.00010 0.00008 0.00007 0.00015 2.62718 R43 2.04514 0.00009 -0.00008 0.00039 0.00030 2.04544 R44 2.64804 0.00045 -0.00021 0.00128 0.00107 2.64911 R45 2.04775 0.00006 -0.00007 0.00028 0.00021 2.04796 R46 2.62367 0.00017 0.00001 0.00033 0.00034 2.62402 R47 2.04734 0.00005 -0.00004 0.00021 0.00017 2.04751 R48 2.63772 0.00037 -0.00026 0.00125 0.00099 2.63871 R49 2.04798 0.00005 -0.00002 0.00017 0.00015 2.04813 R50 2.73383 0.00033 -0.00033 0.00147 0.00114 2.73497 R51 2.66804 0.00054 0.00003 0.00109 0.00112 2.66916 R52 2.63771 0.00035 -0.00028 0.00125 0.00097 2.63868 R53 2.62963 0.00075 -0.00019 0.00177 0.00158 2.63121 R54 2.62704 0.00008 0.00006 0.00008 0.00014 2.62718 R55 2.04500 0.00010 -0.00017 0.00057 0.00041 2.04540 R56 2.64751 0.00047 -0.00021 0.00129 0.00108 2.64859 R57 2.04776 0.00004 -0.00008 0.00026 0.00018 2.04794 R58 2.62377 0.00010 -0.00005 0.00032 0.00027 2.62404 R59 2.04734 0.00004 -0.00005 0.00020 0.00015 2.04749 R60 2.04795 0.00006 -0.00003 0.00020 0.00018 2.04812 A1 2.12038 -0.00028 0.00018 -0.00127 -0.00108 2.11930 A2 2.08140 0.00014 -0.00009 0.00063 0.00054 2.08195 A3 2.08140 0.00014 -0.00009 0.00063 0.00054 2.08195 A4 2.07814 0.00013 0.00002 0.00046 0.00048 2.07862 A5 2.09157 -0.00029 -0.00094 0.00095 0.00001 2.09158 A6 2.11316 0.00016 0.00089 -0.00134 -0.00044 2.11272 A7 2.09285 0.00011 -0.00044 0.00117 0.00074 2.09359 A8 2.11768 0.00012 0.00106 -0.00194 -0.00088 2.11680 A9 2.07221 -0.00023 -0.00076 0.00068 -0.00007 2.07214 A10 2.10189 -0.00020 0.00074 -0.00206 -0.00133 2.10057 A11 2.09065 0.00010 -0.00037 0.00103 0.00066 2.09131 A12 2.09065 0.00010 -0.00037 0.00103 0.00066 2.09131 A13 2.09285 0.00011 -0.00044 0.00117 0.00074 2.09359 A14 2.07221 -0.00023 -0.00076 0.00068 -0.00007 2.07214 A15 2.11768 0.00012 0.00106 -0.00194 -0.00088 2.11680 A16 2.07814 0.00013 0.00002 0.00046 0.00048 2.07862 A17 2.09157 -0.00029 -0.00094 0.00095 0.00001 2.09158 A18 2.11316 0.00016 0.00089 -0.00134 -0.00044 2.11272 A19 2.20036 -0.00026 0.00078 -0.00264 -0.00187 2.19849 A20 2.18902 0.00005 -0.00043 0.00083 0.00039 2.18941 A21 1.89034 0.00019 -0.00034 0.00109 0.00074 1.89108 A22 2.26036 0.00024 0.00029 0.00013 0.00041 2.26077 A23 1.89796 -0.00012 -0.00024 0.00015 -0.00009 1.89786 A24 2.12406 -0.00011 -0.00011 -0.00004 -0.00014 2.12392 A25 2.05313 -0.00000 -0.00006 0.00016 0.00011 2.05324 A26 2.12700 0.00002 0.00037 -0.00070 -0.00033 2.12667 A27 2.10306 -0.00002 -0.00031 0.00054 0.00022 2.10328 A28 2.11943 0.00002 0.00007 -0.00014 -0.00007 2.11936 A29 2.07729 0.00004 -0.00006 0.00039 0.00033 2.07761 A30 2.08646 -0.00006 -0.00001 -0.00024 -0.00025 2.08621 A31 2.10502 0.00007 -0.00002 0.00019 0.00017 2.10520 A32 2.08645 -0.00004 0.00005 -0.00019 -0.00014 2.08631 A33 2.09169 -0.00003 -0.00003 -0.00000 -0.00003 2.09166 A34 2.07693 0.00005 -0.00006 0.00025 0.00019 2.07712 A35 2.10446 0.00001 -0.00011 0.00033 0.00022 2.10468 A36 2.10178 -0.00006 0.00017 -0.00058 -0.00041 2.10136 A37 2.08757 -0.00003 0.00014 -0.00039 -0.00025 2.08732 A38 1.86916 -0.00005 0.00036 -0.00081 -0.00045 1.86871 A39 2.32620 0.00008 -0.00051 0.00122 0.00071 2.32691 A40 1.86869 -0.00007 0.00016 -0.00049 -0.00034 1.86836 A41 2.32701 0.00011 -0.00021 0.00073 0.00052 2.32753 A42 2.08744 -0.00004 0.00006 -0.00023 -0.00017 2.08727 A43 1.89853 0.00004 0.00002 -0.00003 -0.00001 1.89852 A44 2.25920 0.00003 -0.00014 0.00033 0.00020 2.25940 A45 2.12496 -0.00008 0.00004 -0.00032 -0.00028 2.12469 A46 2.05221 0.00006 -0.00004 0.00033 0.00029 2.05250 A47 2.12592 -0.00011 0.00008 -0.00068 -0.00060 2.12531 A48 2.10506 0.00005 -0.00004 0.00035 0.00031 2.10536 A49 2.11954 -0.00001 -0.00001 -0.00009 -0.00010 2.11944 A50 2.07754 0.00004 -0.00004 0.00031 0.00027 2.07781 A51 2.08611 -0.00003 0.00005 -0.00022 -0.00017 2.08593 A52 2.10561 0.00001 -0.00002 0.00003 0.00001 2.10563 A53 2.08650 -0.00004 0.00006 -0.00028 -0.00022 2.08628 A54 2.09106 0.00003 -0.00004 0.00025 0.00021 2.09127 A55 2.07653 0.00006 -0.00005 0.00031 0.00026 2.07679 A56 2.10232 -0.00007 0.00018 -0.00067 -0.00049 2.10184 A57 2.10432 0.00001 -0.00013 0.00037 0.00023 2.10456 A58 2.18902 0.00005 -0.00043 0.00083 0.00039 2.18941 A59 2.20036 -0.00026 0.00078 -0.00264 -0.00187 2.19849 A60 1.89034 0.00019 -0.00034 0.00109 0.00074 1.89108 A61 2.25920 0.00003 -0.00014 0.00033 0.00020 2.25940 A62 1.89853 0.00004 0.00002 -0.00003 -0.00001 1.89852 A63 2.12496 -0.00008 0.00004 -0.00032 -0.00028 2.12469 A64 2.05221 0.00006 -0.00004 0.00033 0.00029 2.05250 A65 2.12592 -0.00011 0.00008 -0.00068 -0.00060 2.12531 A66 2.10506 0.00005 -0.00004 0.00035 0.00031 2.10536 A67 2.11954 -0.00001 -0.00001 -0.00009 -0.00010 2.11944 A68 2.07754 0.00004 -0.00004 0.00031 0.00027 2.07781 A69 2.08611 -0.00003 0.00005 -0.00022 -0.00017 2.08593 A70 2.10561 0.00001 -0.00002 0.00003 0.00001 2.10563 A71 2.08650 -0.00004 0.00006 -0.00028 -0.00022 2.08628 A72 2.09106 0.00003 -0.00004 0.00025 0.00021 2.09127 A73 2.07653 0.00006 -0.00005 0.00031 0.00026 2.07679 A74 2.10432 0.00001 -0.00013 0.00037 0.00023 2.10456 A75 2.10232 -0.00007 0.00018 -0.00067 -0.00049 2.10184 A76 2.08744 -0.00004 0.00006 -0.00023 -0.00017 2.08727 A77 1.86869 -0.00007 0.00016 -0.00049 -0.00034 1.86836 A78 2.32701 0.00010 -0.00021 0.00073 0.00052 2.32753 A79 1.86916 -0.00005 0.00036 -0.00081 -0.00045 1.86871 A80 2.32620 0.00008 -0.00051 0.00122 0.00071 2.32691 A81 2.08757 -0.00003 0.00014 -0.00039 -0.00025 2.08732 A82 1.89796 -0.00012 -0.00024 0.00015 -0.00009 1.89786 A83 2.26036 0.00023 0.00029 0.00013 0.00041 2.26077 A84 2.12406 -0.00011 -0.00011 -0.00004 -0.00014 2.12392 A85 2.05313 -0.00000 -0.00006 0.00016 0.00011 2.05324 A86 2.12700 0.00002 0.00037 -0.00070 -0.00033 2.12667 A87 2.10306 -0.00002 -0.00031 0.00054 0.00022 2.10328 A88 2.11943 0.00002 0.00007 -0.00014 -0.00007 2.11936 A89 2.07729 0.00004 -0.00006 0.00039 0.00033 2.07761 A90 2.08646 -0.00006 -0.00001 -0.00024 -0.00025 2.08621 A91 2.10502 0.00007 -0.00002 0.00019 0.00017 2.10520 A92 2.08645 -0.00004 0.00005 -0.00019 -0.00014 2.08631 A93 2.09169 -0.00003 -0.00003 -0.00000 -0.00003 2.09166 A94 2.07693 0.00005 -0.00006 0.00025 0.00019 2.07712 A95 2.10178 -0.00006 0.00017 -0.00058 -0.00041 2.10136 A96 2.10446 0.00001 -0.00011 0.00033 0.00022 2.10468 A97 3.16959 -0.00020 -0.00164 -0.00004 -0.00169 3.16790 A98 3.15624 -0.00026 -0.00188 -0.00046 -0.00240 3.15384 A99 3.13352 -0.00016 -0.00101 -0.00055 -0.00154 3.13198 A100 3.11571 0.00002 0.00046 -0.00047 0.00009 3.11580 D1 -0.02824 0.00002 0.00061 -0.00051 0.00011 -0.02814 D2 3.13997 0.00000 0.00157 -0.00336 -0.00179 3.13818 D3 3.11335 0.00002 0.00061 -0.00051 0.00011 3.11346 D4 -0.00162 0.00000 0.00157 -0.00336 -0.00179 -0.00341 D5 -0.02824 0.00002 0.00061 -0.00052 0.00011 -0.02814 D6 3.13997 0.00000 0.00157 -0.00336 -0.00179 3.13818 D7 3.11335 0.00002 0.00061 -0.00052 0.00011 3.11346 D8 -0.00162 0.00000 0.00157 -0.00336 -0.00179 -0.00341 D9 0.05678 -0.00003 -0.00124 0.00108 -0.00018 0.05660 D10 -3.05252 0.00024 0.00272 0.00405 0.00680 -3.04572 D11 -3.11178 -0.00002 -0.00224 0.00400 0.00175 -3.11003 D12 0.06211 0.00025 0.00171 0.00697 0.00873 0.07084 D13 0.97677 0.00019 0.00047 0.00888 0.00937 0.98614 D14 -2.06488 0.00038 0.00035 0.01915 0.01950 -2.04538 D15 -2.13766 0.00017 0.00146 0.00595 0.00742 -2.13024 D16 1.10388 0.00036 0.00134 0.01621 0.01755 1.12143 D17 -0.02857 0.00002 0.00063 -0.00054 0.00010 -0.02847 D18 3.11302 0.00002 0.00063 -0.00054 0.00010 3.11312 D19 3.08156 -0.00024 -0.00317 -0.00349 -0.00672 3.07484 D20 -0.06003 -0.00024 -0.00317 -0.00349 -0.00672 -0.06675 D21 -0.02857 0.00002 0.00063 -0.00054 0.00010 -0.02847 D22 3.08156 -0.00024 -0.00317 -0.00349 -0.00672 3.07484 D23 3.11302 0.00002 0.00063 -0.00053 0.00010 3.11312 D24 -0.06003 -0.00024 -0.00317 -0.00349 -0.00672 -0.06675 D25 0.05678 -0.00003 -0.00124 0.00108 -0.00018 0.05660 D26 -3.11178 -0.00002 -0.00224 0.00400 0.00175 -3.11003 D27 -3.05252 0.00024 0.00272 0.00407 0.00680 -3.04572 D28 0.06211 0.00025 0.00171 0.00698 0.00873 0.07084 D29 -2.06488 0.00038 0.00035 0.01916 0.01950 -2.04538 D30 0.97677 0.00019 0.00047 0.00890 0.00937 0.98614 D31 1.10388 0.00036 0.00134 0.01623 0.01755 1.12143 D32 -2.13766 0.00017 0.00146 0.00597 0.00742 -2.13024 D33 -0.03267 -0.00003 0.00373 -0.00944 -0.00571 -0.03838 D34 3.06577 0.00004 0.00215 -0.00292 -0.00075 3.06501 D35 -3.08851 0.00014 0.00365 -0.00067 0.00297 -3.08554 D36 0.00992 0.00021 0.00207 0.00586 0.00793 0.01785 D37 -3.06982 -0.00004 -0.00239 0.00272 0.00033 -3.06949 D38 0.10542 0.00008 -0.00017 0.00352 0.00335 0.10877 D39 -0.01327 -0.00023 -0.00223 -0.00620 -0.00843 -0.02171 D40 -3.12122 -0.00011 -0.00001 -0.00539 -0.00541 -3.12663 D41 3.11427 0.00010 -0.00007 0.00486 0.00479 3.11906 D42 -0.02551 0.00010 0.00031 0.00361 0.00392 -0.02159 D43 0.02071 0.00002 0.00169 -0.00241 -0.00072 0.01999 D44 -3.11906 0.00002 0.00207 -0.00366 -0.00159 -3.12066 D45 -3.12367 -0.00012 -0.00060 -0.00405 -0.00465 -3.12832 D46 -0.00284 -0.00012 -0.00111 -0.00325 -0.00436 -0.00720 D47 -0.02121 -0.00005 -0.00202 0.00187 -0.00015 -0.02136 D48 3.09962 -0.00004 -0.00253 0.00267 0.00014 3.09977 D49 -0.00625 0.00002 -0.00034 0.00139 0.00106 -0.00519 D50 3.13814 -0.00002 -0.00039 0.00003 -0.00037 3.13778 D51 3.13356 0.00002 -0.00071 0.00262 0.00191 3.13547 D52 -0.00524 -0.00001 -0.00076 0.00125 0.00049 -0.00475 D53 -0.00785 -0.00003 -0.00070 0.00019 -0.00052 -0.00836 D54 3.13985 0.00000 0.00005 -0.00014 -0.00009 3.13976 D55 3.13093 0.00001 -0.00065 0.00156 0.00091 3.13185 D56 -0.00456 0.00003 0.00010 0.00123 0.00134 -0.00322 D57 0.00756 0.00000 0.00039 -0.00078 -0.00039 0.00717 D58 -3.12758 0.00003 0.00109 -0.00087 0.00023 -3.12735 D59 -3.14015 -0.00003 -0.00036 -0.00046 -0.00081 -3.14097 D60 0.00790 0.00000 0.00034 -0.00055 -0.00020 0.00769 D61 0.00654 0.00004 0.00093 -0.00022 0.00071 0.00725 D62 -3.10779 0.00003 0.00158 -0.00123 0.00035 -3.10744 D63 -3.14150 0.00001 0.00022 -0.00012 0.00010 -3.14139 D64 0.02736 0.00000 0.00088 -0.00114 -0.00026 0.02709 D65 -0.00522 -0.00002 -0.00026 -0.00053 -0.00078 -0.00600 D66 3.12564 0.00003 0.00036 0.00092 0.00128 3.12692 D67 3.11158 -0.00002 -0.00085 0.00040 -0.00045 3.11113 D68 -0.04074 0.00003 -0.00023 0.00184 0.00161 -0.03913 D69 0.01137 0.00015 0.00153 0.00412 0.00565 0.01702 D70 3.12241 0.00005 -0.00049 0.00340 0.00291 3.12532 D71 -3.12125 0.00011 0.00102 0.00290 0.00392 -3.11733 D72 -0.01020 0.00001 -0.00101 0.00219 0.00118 -0.00902 D73 -3.12918 -0.00006 -0.00033 -0.00235 -0.00268 -3.13186 D74 0.00846 -0.00003 -0.00040 -0.00099 -0.00139 0.00707 D75 0.00061 -0.00000 0.00035 -0.00076 -0.00041 0.00020 D76 3.13825 0.00003 0.00028 0.00060 0.00088 3.13913 D77 3.11651 -0.00014 -0.00149 -0.00304 -0.00452 3.11198 D78 -0.02286 -0.00009 -0.00076 -0.00259 -0.00334 -0.02620 D79 0.01237 -0.00001 0.00099 -0.00215 -0.00116 0.01121 D80 -3.12699 0.00004 0.00172 -0.00170 0.00002 -3.12697 D81 -0.00534 0.00000 -0.00034 0.00076 0.00042 -0.00492 D82 3.13865 0.00003 -0.00007 0.00129 0.00123 3.13988 D83 3.13405 -0.00004 -0.00106 0.00032 -0.00075 3.13331 D84 -0.00514 -0.00002 -0.00079 0.00085 0.00006 -0.00508 D85 -0.00393 -0.00000 -0.00029 0.00060 0.00031 -0.00362 D86 -3.14134 0.00001 0.00004 0.00029 0.00032 -3.14101 D87 3.13525 -0.00003 -0.00056 0.00006 -0.00050 3.13475 D88 -0.00215 -0.00002 -0.00024 -0.00025 -0.00049 -0.00264 D89 0.00626 0.00000 0.00028 -0.00059 -0.00031 0.00595 D90 -3.13137 -0.00003 0.00035 -0.00194 -0.00160 -3.13297 D91 -3.13953 -0.00001 -0.00004 -0.00028 -0.00032 -3.13986 D92 0.00602 -0.00004 0.00002 -0.00164 -0.00162 0.00440 D93 0.10542 0.00008 -0.00017 0.00352 0.00335 0.10877 D94 -3.06982 -0.00004 -0.00239 0.00273 0.00033 -3.06949 D95 -3.12122 -0.00011 -0.00001 -0.00540 -0.00541 -3.12663 D96 -0.01327 -0.00023 -0.00223 -0.00619 -0.00843 -0.02171 D97 3.06577 0.00004 0.00215 -0.00292 -0.00075 3.06501 D98 -0.03267 -0.00003 0.00373 -0.00945 -0.00571 -0.03838 D99 0.00992 0.00021 0.00207 0.00586 0.00793 0.01785 D100 -3.08851 0.00014 0.00365 -0.00067 0.00297 -3.08554 D101 3.11651 -0.00014 -0.00149 -0.00303 -0.00452 3.11198 D102 -0.02286 -0.00009 -0.00076 -0.00258 -0.00334 -0.02620 D103 0.01237 -0.00001 0.00099 -0.00215 -0.00116 0.01121 D104 -3.12699 0.00004 0.00172 -0.00170 0.00002 -3.12697 D105 -3.12125 0.00011 0.00102 0.00290 0.00392 -3.11733 D106 0.01137 0.00015 0.00153 0.00412 0.00565 0.01702 D107 -0.01020 0.00001 -0.00101 0.00219 0.00118 -0.00902 D108 3.12241 0.00005 -0.00049 0.00340 0.00291 3.12532 D109 -0.00534 0.00000 -0.00034 0.00076 0.00042 -0.00492 D110 3.13865 0.00003 -0.00007 0.00129 0.00123 3.13988 D111 3.13405 -0.00004 -0.00106 0.00032 -0.00075 3.13331 D112 -0.00514 -0.00002 -0.00079 0.00085 0.00006 -0.00508 D113 -0.00393 -0.00000 -0.00029 0.00059 0.00031 -0.00362 D114 -3.14134 0.00001 0.00004 0.00029 0.00032 -3.14101 D115 3.13525 -0.00003 -0.00056 0.00006 -0.00050 3.13475 D116 -0.00215 -0.00002 -0.00024 -0.00024 -0.00049 -0.00264 D117 0.00626 0.00000 0.00028 -0.00059 -0.00031 0.00595 D118 -3.13137 -0.00003 0.00035 -0.00194 -0.00160 -3.13297 D119 -3.13953 -0.00001 -0.00004 -0.00028 -0.00032 -3.13986 D120 0.00602 -0.00004 0.00002 -0.00164 -0.00162 0.00440 D121 0.00061 -0.00000 0.00035 -0.00076 -0.00041 0.00020 D122 -3.12918 -0.00006 -0.00033 -0.00235 -0.00268 -3.13186 D123 3.13825 0.00003 0.00028 0.00060 0.00088 3.13913 D124 0.00846 -0.00003 -0.00040 -0.00099 -0.00139 0.00707 D125 -0.00522 -0.00002 -0.00026 -0.00052 -0.00078 -0.00600 D126 3.11158 -0.00002 -0.00085 0.00040 -0.00045 3.11113 D127 3.12564 0.00003 0.00036 0.00092 0.00128 3.12692 D128 -0.04074 0.00003 -0.00023 0.00185 0.00161 -0.03913 D129 -0.00284 -0.00012 -0.00111 -0.00325 -0.00436 -0.00720 D130 3.09962 -0.00004 -0.00253 0.00267 0.00014 3.09977 D131 -3.12367 -0.00012 -0.00060 -0.00405 -0.00465 -3.12832 D132 -0.02121 -0.00005 -0.00202 0.00187 -0.00015 -0.02136 D133 -3.10779 0.00003 0.00158 -0.00123 0.00035 -3.10744 D134 0.02736 0.00000 0.00088 -0.00114 -0.00026 0.02709 D135 0.00654 0.00004 0.00093 -0.00022 0.00071 0.00725 D136 -3.14150 0.00001 0.00022 -0.00012 0.00010 -3.14139 D137 3.11427 0.00010 -0.00007 0.00486 0.00479 3.11906 D138 -0.02551 0.00010 0.00031 0.00361 0.00392 -0.02159 D139 0.02071 0.00002 0.00169 -0.00241 -0.00072 0.01999 D140 -3.11906 0.00002 0.00207 -0.00366 -0.00159 -3.12066 D141 -0.00625 0.00002 -0.00034 0.00139 0.00106 -0.00519 D142 3.13814 -0.00002 -0.00039 0.00003 -0.00037 3.13778 D143 3.13356 0.00002 -0.00071 0.00262 0.00191 3.13547 D144 -0.00524 -0.00001 -0.00076 0.00125 0.00049 -0.00475 D145 -0.00785 -0.00003 -0.00070 0.00019 -0.00052 -0.00836 D146 3.13985 0.00000 0.00005 -0.00014 -0.00009 3.13976 D147 3.13093 0.00001 -0.00065 0.00156 0.00091 3.13185 D148 -0.00456 0.00003 0.00010 0.00123 0.00134 -0.00322 D149 0.00756 0.00000 0.00039 -0.00078 -0.00039 0.00717 D150 -3.12758 0.00003 0.00109 -0.00087 0.00023 -3.12735 D151 -3.14015 -0.00003 -0.00036 -0.00045 -0.00081 -3.14097 D152 0.00790 0.00000 0.00034 -0.00054 -0.00020 0.00769 Item Value Threshold Converged? Maximum Force 0.002194 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.087527 0.001800 NO RMS Displacement 0.022349 0.001200 NO Predicted change in Energy=-4.641721D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C32H18N4 Framework group C2[C2(HCCH),X(C30H16N4)] Deg. of freedom 77 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 0.173655 2 6 0 0.189679 -1.197656 0.853754 3 6 0 0.223219 -1.187836 2.263380 4 6 0 -0.000000 0.000000 2.956217 5 6 0 -0.223219 1.187836 2.263380 6 6 0 -0.189679 1.197656 0.853754 7 7 0 -0.374654 2.392251 0.131014 8 6 0 0.473057 3.511068 0.156601 9 6 0 1.630866 3.728971 0.898696 10 6 0 2.301349 4.932072 0.709530 11 6 0 1.836706 5.892700 -0.199156 12 6 0 0.690245 5.661862 -0.947821 13 6 0 -0.000000 4.460248 -0.776309 14 6 0 -1.175943 3.892750 -1.400596 15 6 0 -1.371554 2.615256 -0.830851 16 6 0 -2.440263 1.803249 -1.202463 17 6 0 -3.310848 2.288029 -2.171922 18 6 0 -3.127859 3.550375 -2.753448 19 6 0 -2.065817 4.358795 -2.370498 20 1 0 -1.929850 5.337879 -2.815004 21 1 0 -3.825536 3.897954 -3.506041 22 1 0 -4.149665 1.674838 -2.479913 23 1 0 -2.598292 0.829696 -0.756576 24 1 0 0.338733 6.399451 -1.659906 25 1 0 2.382474 6.820723 -0.321021 26 1 0 3.203140 5.126774 1.278146 27 1 0 2.006130 2.995184 1.600324 28 6 0 -0.530150 2.368713 3.006329 29 7 0 -0.795730 3.303258 3.625275 30 1 0 -0.000000 0.000000 4.037734 31 6 0 0.530150 -2.368713 3.006329 32 7 0 0.795730 -3.303258 3.625275 33 7 0 0.374654 -2.392251 0.131014 34 6 0 1.371554 -2.615256 -0.830851 35 6 0 2.440263 -1.803249 -1.202463 36 6 0 3.310848 -2.288029 -2.171922 37 6 0 3.127859 -3.550375 -2.753448 38 6 0 2.065817 -4.358795 -2.370498 39 6 0 1.175943 -3.892750 -1.400596 40 6 0 0.000000 -4.460248 -0.776309 41 6 0 -0.473057 -3.511068 0.156601 42 6 0 -1.630866 -3.728971 0.898696 43 6 0 -2.301349 -4.932072 0.709530 44 6 0 -1.836706 -5.892700 -0.199156 45 6 0 -0.690245 -5.661862 -0.947821 46 1 0 -0.338733 -6.399451 -1.659906 47 1 0 -2.382474 -6.820723 -0.321021 48 1 0 -3.203140 -5.126774 1.278146 49 1 0 -2.006130 -2.995184 1.600324 50 1 0 1.929850 -5.337879 -2.815004 51 1 0 3.825536 -3.897954 -3.506041 52 1 0 4.149665 -1.674838 -2.479913 53 1 0 2.598292 -0.829696 -0.756576 54 1 0 0.000000 -0.000000 -0.907736 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1829118 0.0715690 0.0689819 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 583 symmetry adapted cartesian basis functions of A symmetry. There are 569 symmetry adapted cartesian basis functions of B symmetry. There are 545 symmetry adapted basis functions of A symmetry. There are 535 symmetry adapted basis functions of B symmetry. 1080 basis functions, 1656 primitive gaussians, 1152 cartesian basis functions 119 alpha electrons 119 beta electrons nuclear repulsion energy 3413.0343472655 Hartrees. NAtoms= 54 NActive= 54 NUniq= 29 SFac= 3.47D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 54. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 3413.0248306798 Hartrees. One-electron integrals computed using PRISM. NBasis= 1080 RedAO= T EigKep= 1.17D-06 NBF= 545 535 NBsUse= 1063 1.00D-06 EigRej= 9.80D-07 NBFU= 536 527 Initial guess from the checkpoint file: "/scratch/webmo-77271/773/Gau-756786.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000094 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (B) (A) (A) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 56976492. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 207. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 2304 2239. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 207. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3534 385. Error on total polarization charges = 0.07697 SCF Done: E(RB3LYP) = -1449.69263792 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.97 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000197729 -0.000004561 -0.000109971 2 6 0.000438404 0.000282959 -0.000352230 3 6 -0.000081818 -0.000051043 -0.000088876 4 6 0.000057175 0.000001319 0.000031799 5 6 -0.000120380 0.000046379 -0.000023581 6 6 -0.000058164 -0.000274189 0.000563708 7 7 0.000078213 0.000491580 -0.000406630 8 6 -0.000033222 -0.000222692 0.000122343 9 6 0.000127460 -0.000078235 -0.000050760 10 6 -0.000002279 0.000068180 0.000137656 11 6 -0.000051834 0.000123921 -0.000084628 12 6 0.000091528 -0.000058148 0.000059021 13 6 -0.000215606 0.000028948 -0.000095513 14 6 0.000055758 -0.000070482 -0.000093989 15 6 0.000131672 0.000019482 0.000085891 16 6 -0.000026582 0.000105785 -0.000092119 17 6 0.000033727 -0.000051174 0.000145874 18 6 0.000041790 -0.000102774 -0.000093039 19 6 -0.000081301 0.000061526 0.000065335 20 1 0.000002737 0.000009612 -0.000000063 21 1 0.000017643 0.000008486 0.000021364 22 1 -0.000003484 -0.000024021 -0.000017605 23 1 0.000029642 -0.000072302 0.000029482 24 1 0.000008196 0.000005521 -0.000000051 25 1 -0.000014833 0.000012226 0.000014166 26 1 -0.000016322 0.000026213 -0.000035601 27 1 -0.000014215 0.000109752 0.000051884 28 6 -0.000927712 -0.000145901 0.000555640 29 7 0.000889630 0.000136817 -0.000547034 30 1 -0.000000228 -0.000000005 -0.000000127 31 6 -0.000022078 0.000123993 -0.001083886 32 7 0.000009002 -0.000116090 0.001046828 33 7 -0.000286793 -0.000496391 0.000290624 34 6 0.000143001 -0.000013147 0.000066874 35 6 -0.000088508 -0.000108440 0.000028109 36 6 0.000139845 0.000055178 -0.000049338 37 6 -0.000060610 0.000102340 0.000082572 38 6 0.000014814 -0.000063059 -0.000102313 39 6 -0.000052921 0.000070547 0.000095567 40 6 -0.000193690 -0.000038388 -0.000132126 41 6 0.000078548 0.000223737 -0.000097134 42 6 0.000021295 0.000081666 0.000133493 43 6 0.000118099 -0.000065508 -0.000073240 44 6 -0.000094813 -0.000127303 0.000003067 45 6 0.000096297 0.000062481 0.000045442 46 1 0.000004469 -0.000005229 0.000007096 47 1 0.000004645 -0.000012461 -0.000019832 48 1 -0.000037909 -0.000027464 0.000005440 49 1 0.000040435 -0.000109147 -0.000037301 50 1 0.000001727 -0.000009509 0.000002546 51 1 0.000027737 -0.000007439 0.000003875 52 1 -0.000017632 0.000023534 0.000005861 53 1 0.000038108 0.000073865 0.000008198 54 1 -0.000040935 -0.000000944 -0.000022767 ------------------------------------------------------------------- Cartesian Forces: Max 0.001083886 RMS 0.000208355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001051377 RMS 0.000111989 Search for a local minimum. Step number 4 out of a maximum of 322 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= -4.48D-05 DEPred=-4.64D-05 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 5.51D-02 DXNew= 8.4853D-01 1.6516D-01 Trust test= 9.65D-01 RLast= 5.51D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01013 0.01487 0.01531 0.01587 0.01635 Eigenvalues --- 0.01649 0.01666 0.01748 0.01795 0.01802 Eigenvalues --- 0.01807 0.01807 0.01810 0.01836 0.01850 Eigenvalues --- 0.01854 0.01857 0.01880 0.01907 0.01909 Eigenvalues --- 0.01974 0.02035 0.02036 0.02038 0.02038 Eigenvalues --- 0.02045 0.02062 0.02063 0.02066 0.02067 Eigenvalues --- 0.02067 0.02067 0.02069 0.02071 0.02071 Eigenvalues --- 0.02087 0.02106 0.02107 0.02108 0.02110 Eigenvalues --- 0.02111 0.02112 0.02112 0.02116 0.02117 Eigenvalues --- 0.02117 0.02120 0.02123 0.03169 0.04684 Eigenvalues --- 0.04685 0.04700 0.04815 0.15721 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 0.16013 Eigenvalues --- 0.16071 0.20406 0.22000 0.22000 0.22000 Eigenvalues --- 0.22004 0.22593 0.22594 0.22596 0.22695 Eigenvalues --- 0.23956 0.24305 0.24478 0.24484 0.24519 Eigenvalues --- 0.24540 0.24806 0.24962 0.24971 0.24976 Eigenvalues --- 0.24977 0.24981 0.24994 0.24998 0.25069 Eigenvalues --- 0.25970 0.34598 0.35364 0.35365 0.35367 Eigenvalues --- 0.35369 0.35395 0.35400 0.35409 0.35417 Eigenvalues --- 0.35425 0.35427 0.35429 0.35469 0.35532 Eigenvalues --- 0.35539 0.35576 0.35584 0.35601 0.35680 Eigenvalues --- 0.35706 0.35774 0.35847 0.38292 0.39426 Eigenvalues --- 0.39782 0.39882 0.41120 0.41249 0.41374 Eigenvalues --- 0.41610 0.41871 0.41872 0.41923 0.41957 Eigenvalues --- 0.42165 0.42168 0.42788 0.43328 0.43340 Eigenvalues --- 0.43468 0.43481 0.43660 0.43793 0.44627 Eigenvalues --- 0.45226 0.45325 0.45360 0.45413 0.45424 Eigenvalues --- 0.45528 0.45730 0.45763 0.45787 0.45942 Eigenvalues --- 0.46112 0.46199 0.46201 0.50720 1.19202 Eigenvalues --- 1.20318 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.10762184D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.35125 -0.10150 -0.24975 Iteration 1 RMS(Cart)= 0.00754414 RMS(Int)= 0.00001095 Iteration 2 RMS(Cart)= 0.00003171 RMS(Int)= 0.00000443 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000443 ClnCor: largest displacement from symmetrization is 2.67D-04 for atom 32. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62726 -0.00006 0.00027 -0.00039 -0.00012 2.62714 R2 2.62726 -0.00006 0.00027 -0.00039 -0.00012 2.62714 R3 2.04353 0.00005 0.00016 0.00005 0.00021 2.04374 R4 2.66463 -0.00011 -0.00093 0.00040 -0.00053 2.66410 R5 2.66151 0.00023 0.00118 -0.00012 0.00106 2.66257 R6 2.63263 -0.00011 0.00047 -0.00072 -0.00027 2.63236 R7 2.69950 -0.00004 0.00183 -0.00123 0.00061 2.70011 R8 2.63263 -0.00011 0.00047 -0.00073 -0.00027 2.63236 R9 2.04377 -0.00000 -0.00010 0.00005 -0.00005 2.04372 R10 2.66463 -0.00011 -0.00093 0.00040 -0.00053 2.66410 R11 2.69950 -0.00004 0.00183 -0.00123 0.00061 2.70011 R12 2.66151 0.00023 0.00118 -0.00012 0.00106 2.66257 R13 2.65304 -0.00008 -0.00167 0.00086 -0.00081 2.65223 R14 2.65150 -0.00018 -0.00144 0.00035 -0.00109 2.65041 R15 2.63121 -0.00007 0.00082 -0.00063 0.00019 2.63140 R16 2.66916 0.00004 0.00036 -0.00008 0.00028 2.66944 R17 2.62718 -0.00011 -0.00003 -0.00033 -0.00036 2.62682 R18 2.04540 0.00002 0.00037 -0.00018 0.00019 2.04559 R19 2.64859 0.00008 0.00066 -0.00024 0.00043 2.64902 R20 2.04794 -0.00003 0.00018 -0.00024 -0.00006 2.04788 R21 2.62404 -0.00009 0.00016 -0.00042 -0.00026 2.62377 R22 2.04749 -0.00002 0.00012 -0.00016 -0.00003 2.04746 R23 2.63868 -0.00005 0.00073 -0.00061 0.00012 2.63880 R24 2.04812 -0.00000 0.00010 -0.00008 0.00002 2.04814 R25 2.73497 -0.00005 0.00086 -0.00072 0.00013 2.73510 R26 2.66904 0.00008 0.00051 -0.00014 0.00036 2.66941 R27 2.63871 -0.00004 0.00071 -0.00057 0.00014 2.63885 R28 2.63181 -0.00009 0.00100 -0.00087 0.00013 2.63194 R29 2.62718 -0.00012 -0.00006 -0.00033 -0.00039 2.62680 R30 2.04544 0.00000 0.00022 -0.00014 0.00008 2.04553 R31 2.64911 0.00007 0.00066 -0.00026 0.00040 2.64951 R32 2.04796 -0.00003 0.00017 -0.00021 -0.00004 2.04792 R33 2.62402 -0.00010 0.00011 -0.00038 -0.00027 2.62374 R34 2.04751 -0.00002 0.00012 -0.00015 -0.00003 2.04748 R35 2.04813 0.00000 0.00008 -0.00005 0.00002 2.04816 R36 2.17688 0.00105 -0.00077 0.00151 0.00074 2.17763 R37 2.17688 0.00105 -0.00077 0.00151 0.00074 2.17763 R38 2.65150 -0.00018 -0.00144 0.00035 -0.00109 2.65041 R39 2.65304 -0.00008 -0.00167 0.00086 -0.00081 2.65223 R40 2.63181 -0.00009 0.00100 -0.00087 0.00013 2.63194 R41 2.66904 0.00008 0.00051 -0.00014 0.00036 2.66941 R42 2.62718 -0.00012 -0.00006 -0.00033 -0.00039 2.62680 R43 2.04544 0.00000 0.00022 -0.00014 0.00008 2.04553 R44 2.64911 0.00007 0.00066 -0.00026 0.00040 2.64951 R45 2.04796 -0.00003 0.00017 -0.00021 -0.00004 2.04792 R46 2.62402 -0.00010 0.00011 -0.00038 -0.00027 2.62374 R47 2.04751 -0.00002 0.00012 -0.00015 -0.00003 2.04748 R48 2.63871 -0.00004 0.00071 -0.00057 0.00014 2.63885 R49 2.04813 0.00000 0.00008 -0.00005 0.00002 2.04816 R50 2.73497 -0.00005 0.00086 -0.00072 0.00013 2.73510 R51 2.66916 0.00004 0.00036 -0.00008 0.00028 2.66944 R52 2.63868 -0.00005 0.00073 -0.00061 0.00012 2.63880 R53 2.63121 -0.00007 0.00082 -0.00063 0.00019 2.63140 R54 2.62718 -0.00011 -0.00003 -0.00033 -0.00036 2.62682 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-0.02136 0.00001 0.00271 -0.00149 0.00122 -0.02014 D133 -3.10744 -0.00004 -0.00204 -0.00052 -0.00257 -3.11002 D134 0.02709 -0.00003 -0.00129 -0.00078 -0.00208 0.02502 D135 0.00725 -0.00000 -0.00102 0.00092 -0.00010 0.00715 D136 -3.14139 0.00001 -0.00027 0.00067 0.00040 -3.14100 D137 3.11906 0.00001 0.00178 -0.00002 0.00175 3.12081 D138 -0.02159 -0.00000 0.00096 -0.00003 0.00093 -0.02066 D139 0.01999 -0.00002 -0.00257 0.00111 -0.00146 0.01853 D140 -3.12066 -0.00003 -0.00339 0.00110 -0.00228 -3.12294 D141 -0.00519 0.00000 0.00083 -0.00021 0.00062 -0.00457 D142 3.13778 0.00000 0.00041 -0.00016 0.00025 3.13803 D143 3.13547 0.00002 0.00164 -0.00021 0.00143 3.13690 D144 -0.00475 0.00002 0.00122 -0.00015 0.00107 -0.00368 D145 -0.00836 0.00001 0.00078 -0.00031 0.00047 -0.00789 D146 3.13976 0.00000 -0.00010 0.00023 0.00014 3.13989 D147 3.13185 0.00001 0.00121 -0.00037 0.00084 3.13269 D148 -0.00322 0.00000 0.00033 0.00018 0.00050 -0.00271 D149 0.00717 -0.00001 -0.00067 -0.00006 -0.00073 0.00644 D150 -3.12735 -0.00002 -0.00142 0.00020 -0.00123 -3.12858 D151 -3.14097 -0.00000 0.00020 -0.00060 -0.00039 -3.14136 D152 0.00769 -0.00001 -0.00054 -0.00035 -0.00089 0.00680 Item Value Threshold Converged? Maximum Force 0.001051 0.000450 NO RMS Force 0.000112 0.000300 YES Maximum Displacement 0.030634 0.001800 NO RMS Displacement 0.007530 0.001200 NO Predicted change in Energy=-1.019123D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C32H18N4 Framework group C2[C2(HCCH),X(C30H16N4)] Deg. of freedom 77 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 0.173369 2 6 0 0.194596 -1.196189 0.854537 3 6 0 0.229076 -1.186063 2.263858 4 6 0 0.000000 -0.000000 2.957535 5 6 0 -0.229076 1.186063 2.263858 6 6 0 -0.194596 1.196189 0.854537 7 7 0 -0.382026 2.392048 0.133432 8 6 0 0.467864 3.508662 0.159406 9 6 0 1.622038 3.726254 0.907423 10 6 0 2.295234 4.927743 0.719069 11 6 0 1.836383 5.887350 -0.193978 12 6 0 0.693022 5.657307 -0.947354 13 6 0 0.000000 4.457031 -0.777160 14 6 0 -1.175601 3.890813 -1.403410 15 6 0 -1.375884 2.615151 -0.830714 16 6 0 -2.444549 1.803830 -1.204209 17 6 0 -3.310980 2.287772 -2.177508 18 6 0 -3.124004 3.548721 -2.761307 19 6 0 -2.061709 4.356037 -2.377253 20 1 0 -1.922360 5.333692 -2.823885 21 1 0 -3.818979 3.895765 -3.516621 22 1 0 -4.149684 1.675316 -2.487187 23 1 0 -2.604472 0.831220 -0.756836 24 1 0 0.345592 6.394568 -1.661792 25 1 0 2.384353 6.814151 -0.315096 26 1 0 3.194385 5.122607 1.291736 27 1 0 1.991149 2.993099 1.613120 28 6 0 -0.542172 2.366452 3.005633 29 7 0 -0.812638 3.302896 3.620312 30 1 0 0.000000 -0.000000 4.039026 31 6 0 0.542172 -2.366452 3.005633 32 7 0 0.812638 -3.302896 3.620312 33 7 0 0.382026 -2.392048 0.133432 34 6 0 1.375884 -2.615151 -0.830714 35 6 0 2.444549 -1.803830 -1.204209 36 6 0 3.310980 -2.287772 -2.177508 37 6 0 3.124004 -3.548721 -2.761307 38 6 0 2.061709 -4.356037 -2.377253 39 6 0 1.175601 -3.890813 -1.403410 40 6 0 -0.000000 -4.457031 -0.777160 41 6 0 -0.467864 -3.508662 0.159406 42 6 0 -1.622038 -3.726254 0.907423 43 6 0 -2.295234 -4.927743 0.719069 44 6 0 -1.836383 -5.887350 -0.193978 45 6 0 -0.693022 -5.657307 -0.947354 46 1 0 -0.345592 -6.394568 -1.661792 47 1 0 -2.384353 -6.814151 -0.315096 48 1 0 -3.194385 -5.122607 1.291736 49 1 0 -1.991149 -2.993099 1.613120 50 1 0 1.922360 -5.333692 -2.823885 51 1 0 3.818979 -3.895765 -3.516621 52 1 0 4.149684 -1.675316 -2.487187 53 1 0 2.604472 -0.831220 -0.756836 54 1 0 -0.000000 0.000000 -0.908134 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1827951 0.0716524 0.0690204 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 583 symmetry adapted cartesian basis functions of A symmetry. There are 569 symmetry adapted cartesian basis functions of B symmetry. There are 545 symmetry adapted basis functions of A symmetry. There are 535 symmetry adapted basis functions of B symmetry. 1080 basis functions, 1656 primitive gaussians, 1152 cartesian basis functions 119 alpha electrons 119 beta electrons nuclear repulsion energy 3413.4604387552 Hartrees. NAtoms= 54 NActive= 54 NUniq= 29 SFac= 3.47D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 54. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 3413.4509248279 Hartrees. One-electron integrals computed using PRISM. NBasis= 1080 RedAO= T EigKep= 1.17D-06 NBF= 545 535 NBsUse= 1063 1.00D-06 EigRej= 9.82D-07 NBFU= 536 527 Initial guess from the checkpoint file: "/scratch/webmo-77271/773/Gau-756786.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000254 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (B) (A) (A) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 57028800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1832. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1398 753. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 3555 3307. Error on total polarization charges = 0.07705 SCF Done: E(RB3LYP) = -1449.69264774 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.97 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035879 -0.000000828 -0.000019955 2 6 -0.000041948 0.000075836 -0.000163065 3 6 0.000152531 -0.000046525 0.000369266 4 6 -0.000098435 -0.000002270 -0.000054747 5 6 0.000392311 0.000059092 -0.000066240 6 6 -0.000157907 -0.000080446 0.000051911 7 7 0.000156532 0.000388231 0.000192800 8 6 0.000092133 -0.000305906 -0.000144512 9 6 -0.000001721 0.000069585 0.000009320 10 6 -0.000005315 0.000016644 -0.000038173 11 6 -0.000002392 0.000011323 0.000029478 12 6 0.000007935 0.000051808 0.000036282 13 6 -0.000105837 0.000043277 0.000033788 14 6 0.000076346 -0.000042202 -0.000017815 15 6 -0.000190975 0.000018747 -0.000095188 16 6 0.000039377 -0.000042244 -0.000014552 17 6 0.000006906 0.000006901 -0.000027978 18 6 -0.000001976 0.000001100 0.000038851 19 6 0.000020292 -0.000039761 0.000056859 20 1 -0.000005534 0.000023855 0.000000592 21 1 -0.000001012 0.000002591 0.000013218 22 1 -0.000002330 -0.000006522 -0.000009189 23 1 0.000025113 -0.000019379 0.000000511 24 1 0.000008127 -0.000011325 -0.000000740 25 1 0.000004835 0.000008805 0.000006412 26 1 -0.000002926 0.000011449 -0.000022722 27 1 -0.000052708 -0.000043655 -0.000062608 28 6 -0.000364251 -0.000058775 0.000004886 29 7 0.000128718 0.000032968 0.000028353 30 1 0.000002240 0.000000052 0.000001246 31 6 -0.000189838 0.000045995 -0.000313055 32 7 0.000093058 -0.000027853 0.000094993 33 7 0.000259874 -0.000378627 0.000038794 34 6 -0.000180795 -0.000027322 -0.000111580 35 6 0.000006901 0.000043311 0.000040291 36 6 -0.000019878 -0.000007200 0.000020764 37 6 0.000031991 -0.000000408 -0.000022158 38 6 0.000057577 0.000041557 -0.000013551 39 6 0.000023610 0.000044507 0.000073408 40 6 -0.000025546 -0.000046308 -0.000106860 41 6 -0.000084952 0.000306072 0.000148506 42 6 0.000009458 -0.000069407 -0.000005016 43 6 -0.000034631 -0.000017565 0.000015956 44 6 0.000024172 -0.000010821 -0.000017365 45 6 0.000036816 -0.000050775 -0.000011393 46 1 0.000003255 0.000011587 0.000007071 47 1 0.000008303 -0.000008502 0.000000894 48 1 -0.000020434 -0.000011988 0.000009730 49 1 -0.000082475 0.000040537 -0.000012577 50 1 -0.000001573 -0.000024019 -0.000004545 51 1 0.000010783 -0.000002365 -0.000007784 52 1 -0.000009261 0.000006254 0.000002742 53 1 0.000012983 0.000020258 0.000020677 54 1 0.000028355 0.000000654 0.000015770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000392311 RMS 0.000099135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000290862 RMS 0.000046618 Search for a local minimum. Step number 5 out of a maximum of 322 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= -9.82D-06 DEPred=-1.02D-05 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 3.14D-02 DXNew= 8.4853D-01 9.4220D-02 Trust test= 9.63D-01 RLast= 3.14D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00760 0.01489 0.01531 0.01588 0.01636 Eigenvalues --- 0.01654 0.01666 0.01757 0.01801 0.01801 Eigenvalues --- 0.01807 0.01810 0.01832 0.01844 0.01850 Eigenvalues --- 0.01856 0.01862 0.01903 0.01909 0.01956 Eigenvalues --- 0.01974 0.02035 0.02035 0.02038 0.02041 Eigenvalues --- 0.02045 0.02062 0.02063 0.02066 0.02067 Eigenvalues --- 0.02067 0.02067 0.02069 0.02071 0.02071 Eigenvalues --- 0.02087 0.02107 0.02107 0.02110 0.02110 Eigenvalues --- 0.02111 0.02112 0.02114 0.02116 0.02117 Eigenvalues --- 0.02117 0.02123 0.02151 0.03168 0.04684 Eigenvalues --- 0.04685 0.04716 0.05442 0.15732 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16017 Eigenvalues --- 0.16145 0.21692 0.22000 0.22000 0.22003 Eigenvalues --- 0.22044 0.22593 0.22596 0.22597 0.22717 Eigenvalues --- 0.23936 0.24238 0.24481 0.24521 0.24534 Eigenvalues --- 0.24580 0.24779 0.24963 0.24972 0.24979 Eigenvalues --- 0.24982 0.24995 0.24998 0.25014 0.25562 Eigenvalues --- 0.25876 0.35364 0.35365 0.35367 0.35368 Eigenvalues --- 0.35395 0.35396 0.35409 0.35409 0.35421 Eigenvalues --- 0.35425 0.35429 0.35429 0.35532 0.35538 Eigenvalues --- 0.35558 0.35576 0.35588 0.35627 0.35678 Eigenvalues --- 0.35706 0.35773 0.36544 0.38924 0.39427 Eigenvalues --- 0.39777 0.40415 0.41120 0.41248 0.41463 Eigenvalues --- 0.41602 0.41872 0.41884 0.41953 0.41958 Eigenvalues --- 0.42165 0.42378 0.42732 0.43328 0.43388 Eigenvalues --- 0.43426 0.43481 0.43660 0.44009 0.44626 Eigenvalues --- 0.45325 0.45338 0.45360 0.45407 0.45424 Eigenvalues --- 0.45522 0.45730 0.45767 0.45787 0.45941 Eigenvalues --- 0.46112 0.46195 0.46201 0.51561 1.18603 Eigenvalues --- 1.19202 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-5.75656939D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05521 0.16217 -0.15346 -0.06392 Iteration 1 RMS(Cart)= 0.00457498 RMS(Int)= 0.00000333 Iteration 2 RMS(Cart)= 0.00000942 RMS(Int)= 0.00000235 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000235 ClnCor: largest displacement from symmetrization is 1.11D-04 for atom 32. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62714 -0.00004 0.00014 -0.00019 -0.00005 2.62709 R2 2.62714 -0.00004 0.00014 -0.00019 -0.00005 2.62709 R3 2.04374 -0.00003 0.00009 -0.00010 -0.00001 2.04374 R4 2.66410 0.00007 -0.00023 0.00017 -0.00006 2.66404 R5 2.66257 0.00001 0.00057 -0.00025 0.00032 2.66289 R6 2.63236 0.00004 0.00018 -0.00012 0.00007 2.63243 R7 2.70011 -0.00022 0.00079 -0.00094 -0.00016 2.69996 R8 2.63236 0.00004 0.00018 -0.00012 0.00007 2.63243 R9 2.04372 0.00000 -0.00003 0.00003 -0.00001 2.04371 R10 2.66410 0.00007 -0.00023 0.00017 -0.00006 2.66404 R11 2.70011 -0.00022 0.00079 -0.00094 -0.00016 2.69996 R12 2.66257 0.00001 0.00057 -0.00025 0.00032 2.66289 R13 2.65223 0.00029 -0.00056 0.00082 0.00026 2.65249 R14 2.65041 0.00003 -0.00056 0.00034 -0.00022 2.65019 R15 2.63140 -0.00004 0.00042 -0.00040 0.00002 2.63142 R16 2.66944 -0.00000 0.00025 -0.00016 0.00009 2.66953 R17 2.62682 -0.00000 -0.00001 -0.00005 -0.00006 2.62676 R18 2.04559 -0.00006 0.00016 -0.00021 -0.00005 2.04555 R19 2.64902 -0.00007 0.00033 -0.00031 0.00002 2.64904 R20 2.04788 -0.00001 0.00006 -0.00009 -0.00002 2.04786 R21 2.62377 -0.00004 0.00006 -0.00015 -0.00009 2.62368 R22 2.04746 -0.00001 0.00005 -0.00006 -0.00001 2.04745 R23 2.63880 -0.00005 0.00032 -0.00031 0.00000 2.63880 R24 2.04814 -0.00001 0.00005 -0.00005 0.00000 2.04814 R25 2.73510 -0.00010 0.00037 -0.00050 -0.00013 2.73497 R26 2.66941 -0.00005 0.00027 -0.00026 0.00001 2.66942 R27 2.63885 -0.00006 0.00032 -0.00033 -0.00001 2.63884 R28 2.63194 -0.00009 0.00044 -0.00049 -0.00005 2.63189 R29 2.62680 -0.00002 -0.00002 -0.00007 -0.00009 2.62671 R30 2.04553 -0.00001 0.00010 -0.00008 0.00002 2.04554 R31 2.64951 -0.00006 0.00033 -0.00028 0.00005 2.64956 R32 2.04792 -0.00001 0.00007 -0.00008 -0.00002 2.04790 R33 2.62374 -0.00001 0.00006 -0.00010 -0.00005 2.62370 R34 2.04748 -0.00001 0.00005 -0.00006 -0.00001 2.04747 R35 2.04816 -0.00000 0.00004 -0.00004 0.00000 2.04816 R36 2.17763 0.00010 -0.00005 0.00024 0.00020 2.17782 R37 2.17763 0.00010 -0.00005 0.00024 0.00020 2.17782 R38 2.65041 0.00003 -0.00056 0.00034 -0.00022 2.65019 R39 2.65223 0.00029 -0.00056 0.00082 0.00026 2.65249 R40 2.63194 -0.00009 0.00044 -0.00049 -0.00005 2.63189 R41 2.66941 -0.00005 0.00027 -0.00026 0.00001 2.66942 R42 2.62680 -0.00002 -0.00002 -0.00007 -0.00009 2.62671 R43 2.04553 -0.00001 0.00010 -0.00008 0.00002 2.04554 R44 2.64951 -0.00006 0.00033 -0.00028 0.00005 2.64956 R45 2.04792 -0.00001 0.00007 -0.00008 -0.00002 2.04790 R46 2.62374 -0.00001 0.00006 -0.00010 -0.00005 2.62370 R47 2.04748 -0.00001 0.00005 -0.00006 -0.00001 2.04747 R48 2.63885 -0.00006 0.00032 -0.00033 -0.00001 2.63884 R49 2.04816 -0.00000 0.00004 -0.00004 0.00000 2.04816 R50 2.73510 -0.00010 0.00037 -0.00050 -0.00013 2.73497 R51 2.66944 -0.00000 0.00025 -0.00016 0.00009 2.66953 R52 2.63880 -0.00005 0.00032 -0.00031 0.00000 2.63880 R53 2.63140 -0.00004 0.00042 -0.00040 0.00002 2.63142 R54 2.62682 -0.00000 -0.00001 -0.00005 -0.00006 2.62676 R55 2.04559 -0.00006 0.00016 -0.00021 -0.00005 2.04555 R56 2.64902 -0.00007 0.00033 -0.00031 0.00002 2.64904 R57 2.04788 -0.00001 0.00006 -0.00009 -0.00002 2.04786 R58 2.62377 -0.00004 0.00006 -0.00015 -0.00009 2.62368 R59 2.04746 -0.00001 0.00005 -0.00006 -0.00001 2.04745 R60 2.04814 -0.00001 0.00005 -0.00005 0.00000 2.04814 A1 2.11748 0.00001 -0.00040 0.00003 -0.00037 2.11711 A2 2.08285 -0.00001 0.00020 -0.00001 0.00019 2.08304 A3 2.08285 -0.00001 0.00020 -0.00001 0.00019 2.08304 A4 2.07951 0.00003 0.00015 0.00013 0.00027 2.07978 A5 2.09225 -0.00005 0.00037 -0.00026 0.00011 2.09236 A6 2.11119 0.00002 -0.00049 0.00012 -0.00038 2.11081 A7 2.09429 -0.00007 0.00035 -0.00036 -0.00001 2.09429 A8 2.11578 0.00001 -0.00062 0.00030 -0.00031 2.11546 A9 2.07249 0.00006 0.00027 0.00006 0.00032 2.07281 A10 2.09906 0.00006 -0.00063 0.00047 -0.00016 2.09890 A11 2.09206 -0.00003 0.00032 -0.00023 0.00008 2.09214 A12 2.09206 -0.00003 0.00032 -0.00023 0.00008 2.09214 A13 2.09429 -0.00007 0.00035 -0.00036 -0.00001 2.09429 A14 2.07249 0.00006 0.00027 0.00006 0.00032 2.07281 A15 2.11578 0.00001 -0.00062 0.00030 -0.00031 2.11546 A16 2.07951 0.00003 0.00015 0.00013 0.00027 2.07978 A17 2.09225 -0.00005 0.00037 -0.00027 0.00011 2.09236 A18 2.11119 0.00002 -0.00049 0.00012 -0.00038 2.11081 A19 2.19596 0.00009 -0.00082 0.00031 -0.00051 2.19545 A20 2.19088 -0.00003 0.00032 -0.00017 0.00013 2.19101 A21 1.89154 -0.00006 0.00030 -0.00031 -0.00001 1.89152 A22 2.26034 0.00010 -0.00004 0.00014 0.00010 2.26043 A23 1.89790 -0.00008 0.00007 -0.00019 -0.00012 1.89777 A24 2.12442 -0.00002 0.00003 0.00001 0.00004 2.12446 A25 2.05295 0.00000 0.00003 -0.00006 -0.00003 2.05292 A26 2.12586 0.00003 -0.00025 0.00017 -0.00008 2.12578 A27 2.10437 -0.00003 0.00022 -0.00010 0.00012 2.10449 A28 2.11932 0.00001 -0.00004 0.00004 0.00000 2.11932 A29 2.07789 0.00001 0.00011 0.00003 0.00014 2.07803 A30 2.08597 -0.00002 -0.00007 -0.00007 -0.00014 2.08584 A31 2.10546 -0.00000 0.00006 -0.00002 0.00004 2.10550 A32 2.08614 -0.00001 -0.00006 -0.00001 -0.00006 2.08607 A33 2.09157 0.00001 -0.00000 0.00003 0.00003 2.09160 A34 2.07713 0.00001 0.00006 -0.00004 0.00002 2.07715 A35 2.10476 -0.00002 0.00009 -0.00015 -0.00006 2.10469 A36 2.10128 0.00001 -0.00015 0.00019 0.00004 2.10132 A37 2.08691 0.00000 -0.00013 0.00005 -0.00008 2.08683 A38 1.86842 0.00006 -0.00024 0.00028 0.00004 1.86846 A39 2.32766 -0.00007 0.00037 -0.00033 0.00004 2.32770 A40 1.86819 0.00005 -0.00014 0.00014 0.00000 1.86820 A41 2.32791 -0.00002 0.00021 -0.00009 0.00012 2.32803 A42 2.08705 -0.00003 -0.00007 -0.00005 -0.00012 2.08693 A43 1.89851 0.00003 -0.00001 0.00007 0.00006 1.89858 A44 2.25933 -0.00007 0.00009 -0.00027 -0.00018 2.25915 A45 2.12484 0.00004 -0.00007 0.00018 0.00011 2.12495 A46 2.05243 0.00000 0.00007 -0.00008 -0.00001 2.05243 A47 2.12462 -0.00003 -0.00020 -0.00010 -0.00030 2.12433 A48 2.10612 0.00003 0.00012 0.00018 0.00030 2.10643 A49 2.11945 -0.00002 -0.00002 -0.00004 -0.00006 2.11939 A50 2.07799 0.00002 0.00008 0.00004 0.00013 2.07811 A51 2.08575 -0.00000 -0.00006 0.00000 -0.00006 2.08568 A52 2.10574 0.00001 0.00002 0.00004 0.00005 2.10580 A53 2.08610 -0.00001 -0.00008 -0.00001 -0.00008 2.08602 A54 2.09133 0.00000 0.00006 -0.00003 0.00003 2.09137 A55 2.07681 0.00001 0.00007 -0.00005 0.00003 2.07683 A56 2.10170 0.00001 -0.00018 0.00020 0.00002 2.10172 A57 2.10468 -0.00002 0.00010 -0.00015 -0.00005 2.10463 A58 2.19088 -0.00003 0.00032 -0.00017 0.00013 2.19101 A59 2.19596 0.00009 -0.00082 0.00031 -0.00051 2.19545 A60 1.89154 -0.00006 0.00030 -0.00031 -0.00001 1.89152 A61 2.25933 -0.00007 0.00009 -0.00027 -0.00018 2.25915 A62 1.89851 0.00003 -0.00001 0.00007 0.00006 1.89858 A63 2.12484 0.00004 -0.00007 0.00018 0.00011 2.12495 A64 2.05243 0.00000 0.00007 -0.00008 -0.00001 2.05243 A65 2.12462 -0.00003 -0.00020 -0.00010 -0.00030 2.12433 A66 2.10612 0.00003 0.00012 0.00018 0.00030 2.10643 A67 2.11945 -0.00002 -0.00002 -0.00004 -0.00006 2.11939 A68 2.07799 0.00002 0.00008 0.00004 0.00013 2.07811 A69 2.08575 -0.00000 -0.00006 0.00000 -0.00006 2.08568 A70 2.10574 0.00001 0.00002 0.00004 0.00005 2.10580 A71 2.08610 -0.00001 -0.00008 -0.00001 -0.00008 2.08602 A72 2.09133 0.00000 0.00006 -0.00003 0.00003 2.09137 A73 2.07681 0.00001 0.00007 -0.00005 0.00003 2.07683 A74 2.10468 -0.00002 0.00010 -0.00015 -0.00005 2.10463 A75 2.10170 0.00001 -0.00018 0.00020 0.00002 2.10172 A76 2.08705 -0.00003 -0.00007 -0.00005 -0.00012 2.08693 A77 1.86819 0.00005 -0.00014 0.00014 0.00000 1.86820 A78 2.32791 -0.00002 0.00021 -0.00009 0.00012 2.32803 A79 1.86842 0.00006 -0.00024 0.00028 0.00004 1.86846 A80 2.32766 -0.00007 0.00037 -0.00033 0.00004 2.32770 A81 2.08691 0.00000 -0.00013 0.00005 -0.00008 2.08683 A82 1.89790 -0.00008 0.00007 -0.00019 -0.00012 1.89777 A83 2.26034 0.00010 -0.00004 0.00014 0.00010 2.26043 A84 2.12442 -0.00002 0.00003 0.00001 0.00004 2.12446 A85 2.05295 0.00000 0.00003 -0.00006 -0.00003 2.05292 A86 2.12586 0.00003 -0.00025 0.00017 -0.00008 2.12578 A87 2.10437 -0.00003 0.00022 -0.00010 0.00012 2.10449 A88 2.11932 0.00001 -0.00004 0.00004 0.00000 2.11932 A89 2.07789 0.00001 0.00011 0.00003 0.00014 2.07803 A90 2.08597 -0.00002 -0.00007 -0.00007 -0.00014 2.08584 A91 2.10546 -0.00000 0.00006 -0.00002 0.00004 2.10550 A92 2.08614 -0.00001 -0.00006 -0.00001 -0.00006 2.08607 A93 2.09157 0.00001 -0.00000 0.00003 0.00003 2.09160 A94 2.07713 0.00001 0.00006 -0.00004 0.00002 2.07715 A95 2.10128 0.00001 -0.00015 0.00019 0.00004 2.10132 A96 2.10476 -0.00002 0.00009 -0.00015 -0.00006 2.10469 A97 3.16451 0.00019 0.00002 0.00231 0.00234 3.16685 A98 3.15086 0.00016 -0.00003 0.00201 0.00196 3.15282 A99 3.13113 0.00003 -0.00003 0.00049 0.00045 3.13158 A100 3.11767 -0.00010 -0.00004 -0.00124 -0.00137 3.11630 D1 -0.02896 0.00001 -0.00024 0.00021 -0.00003 -0.02899 D2 3.13585 0.00002 -0.00107 0.00127 0.00019 3.13604 D3 3.11263 0.00001 -0.00024 0.00021 -0.00003 3.11260 D4 -0.00575 0.00002 -0.00107 0.00127 0.00019 -0.00555 D5 -0.02896 0.00001 -0.00024 0.00021 -0.00003 -0.02899 D6 3.13585 0.00002 -0.00107 0.00127 0.00019 3.13604 D7 3.11263 0.00001 -0.00024 0.00021 -0.00003 3.11260 D8 -0.00575 0.00002 -0.00107 0.00127 0.00019 -0.00555 D9 0.05830 -0.00001 0.00049 -0.00044 0.00006 0.05835 D10 -3.04489 0.00001 0.00057 -0.00057 -0.00002 -3.04491 D11 -3.10678 -0.00003 0.00134 -0.00152 -0.00016 -3.10694 D12 0.07322 -0.00001 0.00143 -0.00164 -0.00024 0.07298 D13 0.98484 0.00001 0.00180 -0.00170 0.00010 0.98494 D14 -2.03905 0.00008 0.00447 0.00034 0.00480 -2.03425 D15 -2.13310 0.00003 0.00094 -0.00062 0.00032 -2.13278 D16 1.12619 0.00010 0.00361 0.00141 0.00502 1.13121 D17 -0.02930 0.00001 -0.00024 0.00023 -0.00002 -0.02933 D18 3.11229 0.00001 -0.00024 0.00023 -0.00002 3.11227 D19 3.07483 -0.00001 -0.00035 0.00035 0.00004 3.07487 D20 -0.06676 -0.00001 -0.00035 0.00036 0.00004 -0.06672 D21 -0.02930 0.00001 -0.00024 0.00023 -0.00002 -0.02933 D22 3.07483 -0.00001 -0.00035 0.00036 0.00004 3.07487 D23 3.11229 0.00001 -0.00024 0.00023 -0.00002 3.11227 D24 -0.06676 -0.00001 -0.00035 0.00036 0.00004 -0.06672 D25 0.05830 -0.00001 0.00049 -0.00045 0.00006 0.05835 D26 -3.10678 -0.00003 0.00134 -0.00151 -0.00016 -3.10694 D27 -3.04489 0.00001 0.00057 -0.00057 -0.00002 -3.04491 D28 0.07322 -0.00001 0.00143 -0.00164 -0.00024 0.07298 D29 -2.03905 0.00008 0.00447 0.00033 0.00480 -2.03425 D30 0.98484 0.00001 0.00180 -0.00171 0.00010 0.98494 D31 1.12619 0.00010 0.00361 0.00140 0.00502 1.13121 D32 -2.13310 0.00003 0.00094 -0.00064 0.00032 -2.13278 D33 -0.04872 -0.00002 -0.00312 -0.00042 -0.00353 -0.05225 D34 3.05756 -0.00003 -0.00133 -0.00175 -0.00307 3.05449 D35 -3.08944 0.00005 -0.00085 0.00133 0.00048 -3.08896 D36 0.01684 0.00003 0.00094 -0.00001 0.00094 0.01778 D37 -3.06168 0.00002 0.00134 0.00172 0.00307 -3.05861 D38 0.11420 0.00004 0.00109 0.00214 0.00324 0.11744 D39 -0.02059 -0.00004 -0.00099 0.00001 -0.00098 -0.02157 D40 -3.12790 -0.00001 -0.00124 0.00044 -0.00081 -3.12870 D41 3.12081 0.00001 0.00116 -0.00030 0.00086 3.12167 D42 -0.02066 0.00003 0.00080 0.00039 0.00118 -0.01947 D43 0.01853 0.00002 -0.00083 0.00118 0.00035 0.01888 D44 -3.12294 0.00004 -0.00120 0.00187 0.00068 -3.12226 D45 -3.12971 -0.00002 -0.00088 -0.00011 -0.00099 -3.13069 D46 -0.00668 -0.00002 -0.00053 -0.00001 -0.00054 -0.00722 D47 -0.02014 -0.00003 0.00074 -0.00132 -0.00057 -0.02071 D48 3.10289 -0.00003 0.00109 -0.00121 -0.00012 3.10276 D49 -0.00457 -0.00000 0.00038 -0.00034 0.00004 -0.00453 D50 3.13803 -0.00000 0.00007 -0.00002 0.00005 3.13808 D51 3.13690 -0.00002 0.00074 -0.00102 -0.00028 3.13662 D52 -0.00368 -0.00002 0.00043 -0.00070 -0.00027 -0.00395 D53 -0.00789 -0.00001 0.00016 -0.00037 -0.00021 -0.00810 D54 3.13989 -0.00000 -0.00003 -0.00001 -0.00004 3.13986 D55 3.13269 -0.00001 0.00047 -0.00069 -0.00022 3.13247 D56 -0.00271 -0.00000 0.00028 -0.00033 -0.00005 -0.00276 D57 0.00644 0.00001 -0.00026 0.00025 -0.00001 0.00643 D58 -3.12858 0.00001 -0.00040 0.00049 0.00009 -3.12849 D59 -3.14136 -0.00000 -0.00007 -0.00011 -0.00019 -3.14155 D60 0.00680 0.00000 -0.00021 0.00012 -0.00009 0.00672 D61 0.00715 0.00001 -0.00018 0.00057 0.00039 0.00754 D62 -3.11002 0.00001 -0.00062 0.00042 -0.00020 -3.11022 D63 -3.14100 0.00001 -0.00003 0.00033 0.00029 -3.14071 D64 0.02502 0.00000 -0.00048 0.00018 -0.00030 0.02471 D65 -0.00583 -0.00000 -0.00007 0.00001 -0.00006 -0.00589 D66 3.12729 0.00001 0.00017 0.00025 0.00043 3.12772 D67 3.11354 -0.00000 0.00033 0.00015 0.00048 3.11402 D68 -0.03652 0.00001 0.00058 0.00039 0.00096 -0.03555 D69 0.01623 0.00002 0.00065 -0.00001 0.00064 0.01686 D70 3.12668 0.00000 0.00088 -0.00041 0.00048 3.12716 D71 -3.11829 0.00002 0.00044 -0.00021 0.00023 -3.11806 D72 -0.00783 -0.00001 0.00068 -0.00061 0.00007 -0.00776 D73 -3.13248 -0.00001 -0.00050 -0.00006 -0.00056 -3.13304 D74 0.00659 -0.00001 -0.00019 -0.00029 -0.00048 0.00611 D75 -0.00020 0.00000 -0.00023 0.00021 -0.00002 -0.00022 D76 3.13888 0.00000 0.00008 -0.00003 0.00005 3.13893 D77 3.11357 -0.00002 -0.00038 0.00013 -0.00024 3.11332 D78 -0.02540 -0.00001 -0.00042 0.00018 -0.00024 -0.02564 D79 0.01015 0.00001 -0.00066 0.00061 -0.00005 0.01010 D80 -3.12882 0.00002 -0.00070 0.00065 -0.00005 -3.12886 D81 -0.00475 -0.00000 0.00022 -0.00023 -0.00001 -0.00476 D82 3.13987 -0.00000 0.00029 -0.00035 -0.00006 3.13981 D83 3.13425 -0.00001 0.00026 -0.00028 -0.00001 3.13423 D84 -0.00432 -0.00001 0.00033 -0.00040 -0.00007 -0.00438 D85 -0.00303 -0.00000 0.00020 -0.00014 0.00006 -0.00297 D86 -3.14049 -0.00000 0.00009 -0.00001 0.00008 -3.14040 D87 3.13553 -0.00000 0.00013 -0.00002 0.00011 3.13564 D88 -0.00193 -0.00000 0.00002 0.00011 0.00013 -0.00180 D89 0.00548 0.00000 -0.00019 0.00015 -0.00004 0.00545 D90 -3.13359 0.00000 -0.00050 0.00039 -0.00011 -3.13370 D91 -3.14026 0.00000 -0.00008 0.00002 -0.00006 -3.14032 D92 0.00386 0.00000 -0.00039 0.00025 -0.00014 0.00372 D93 0.11420 0.00004 0.00109 0.00214 0.00324 0.11744 D94 -3.06168 0.00002 0.00134 0.00171 0.00307 -3.05861 D95 -3.12790 -0.00001 -0.00124 0.00044 -0.00081 -3.12870 D96 -0.02059 -0.00004 -0.00099 0.00001 -0.00098 -0.02157 D97 3.05756 -0.00003 -0.00133 -0.00175 -0.00307 3.05449 D98 -0.04872 -0.00002 -0.00312 -0.00042 -0.00353 -0.05225 D99 0.01684 0.00003 0.00094 -0.00001 0.00094 0.01778 D100 -3.08944 0.00005 -0.00085 0.00133 0.00048 -3.08896 D101 3.11357 -0.00002 -0.00038 0.00013 -0.00024 3.11332 D102 -0.02540 -0.00001 -0.00042 0.00017 -0.00024 -0.02564 D103 0.01015 0.00001 -0.00066 0.00061 -0.00005 0.01010 D104 -3.12882 0.00002 -0.00070 0.00065 -0.00005 -3.12886 D105 -3.11829 0.00002 0.00044 -0.00021 0.00023 -3.11806 D106 0.01623 0.00002 0.00065 -0.00001 0.00064 0.01686 D107 -0.00783 -0.00001 0.00068 -0.00061 0.00007 -0.00776 D108 3.12668 -0.00000 0.00088 -0.00041 0.00048 3.12716 D109 -0.00475 -0.00000 0.00022 -0.00023 -0.00001 -0.00476 D110 3.13987 -0.00000 0.00029 -0.00035 -0.00006 3.13981 D111 3.13425 -0.00001 0.00026 -0.00028 -0.00001 3.13423 D112 -0.00432 -0.00001 0.00033 -0.00040 -0.00007 -0.00438 D113 -0.00303 -0.00000 0.00020 -0.00014 0.00006 -0.00297 D114 -3.14049 -0.00000 0.00009 -0.00001 0.00008 -3.14040 D115 3.13553 -0.00000 0.00013 -0.00002 0.00011 3.13564 D116 -0.00193 -0.00000 0.00002 0.00011 0.00013 -0.00180 D117 0.00548 0.00000 -0.00019 0.00015 -0.00004 0.00545 D118 -3.13359 0.00000 -0.00050 0.00039 -0.00011 -3.13370 D119 -3.14026 0.00000 -0.00008 0.00002 -0.00006 -3.14032 D120 0.00386 0.00000 -0.00039 0.00025 -0.00014 0.00372 D121 -0.00020 0.00000 -0.00023 0.00021 -0.00002 -0.00022 D122 -3.13248 -0.00001 -0.00050 -0.00006 -0.00056 -3.13304 D123 3.13888 0.00000 0.00008 -0.00003 0.00005 3.13893 D124 0.00659 -0.00001 -0.00019 -0.00029 -0.00048 0.00611 D125 -0.00583 -0.00000 -0.00007 0.00001 -0.00006 -0.00589 D126 3.11354 -0.00000 0.00033 0.00014 0.00048 3.11402 D127 3.12729 0.00001 0.00017 0.00025 0.00043 3.12772 D128 -0.03652 0.00001 0.00058 0.00039 0.00096 -0.03555 D129 -0.00668 -0.00002 -0.00053 -0.00001 -0.00054 -0.00722 D130 3.10289 -0.00003 0.00109 -0.00121 -0.00012 3.10276 D131 -3.12971 -0.00002 -0.00088 -0.00011 -0.00099 -3.13069 D132 -0.02014 -0.00003 0.00074 -0.00132 -0.00057 -0.02071 D133 -3.11002 0.00001 -0.00062 0.00042 -0.00020 -3.11022 D134 0.02502 0.00000 -0.00048 0.00018 -0.00030 0.02471 D135 0.00715 0.00001 -0.00018 0.00057 0.00039 0.00754 D136 -3.14100 0.00001 -0.00003 0.00033 0.00029 -3.14071 D137 3.12081 0.00001 0.00116 -0.00030 0.00086 3.12167 D138 -0.02066 0.00003 0.00080 0.00039 0.00118 -0.01947 D139 0.01853 0.00002 -0.00083 0.00118 0.00035 0.01888 D140 -3.12294 0.00004 -0.00120 0.00187 0.00068 -3.12226 D141 -0.00457 -0.00000 0.00038 -0.00034 0.00004 -0.00453 D142 3.13803 -0.00000 0.00007 -0.00002 0.00005 3.13808 D143 3.13690 -0.00002 0.00074 -0.00102 -0.00028 3.13662 D144 -0.00368 -0.00002 0.00043 -0.00070 -0.00027 -0.00395 D145 -0.00789 -0.00001 0.00016 -0.00037 -0.00021 -0.00810 D146 3.13989 -0.00000 -0.00003 -0.00001 -0.00004 3.13986 D147 3.13269 -0.00001 0.00047 -0.00069 -0.00022 3.13247 D148 -0.00271 -0.00000 0.00028 -0.00033 -0.00005 -0.00276 D149 0.00644 0.00001 -0.00026 0.00025 -0.00001 0.00643 D150 -3.12858 0.00001 -0.00040 0.00049 0.00009 -3.12849 D151 -3.14136 -0.00000 -0.00007 -0.00011 -0.00019 -3.14155 D152 0.00680 0.00000 -0.00021 0.00012 -0.00009 0.00672 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.020119 0.001800 NO RMS Displacement 0.004580 0.001200 NO Predicted change in Energy=-2.681918D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C32H18N4 Framework group C2[C2(HCCH),X(C30H16N4)] Deg. of freedom 77 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.175024 2 6 0 0.195635 -1.195868 0.856403 3 6 0 0.230155 -1.185827 2.265692 4 6 0 0.000000 0.000000 2.959485 5 6 0 -0.230155 1.185827 2.265692 6 6 0 -0.195635 1.195868 0.856403 7 7 0 -0.384418 2.391873 0.135563 8 6 0 0.467737 3.507011 0.157930 9 6 0 1.623313 3.724185 0.903922 10 6 0 2.297860 4.924415 0.712640 11 6 0 1.838951 5.883205 -0.201252 12 6 0 0.694326 5.653488 -0.952714 13 6 0 0.000000 4.454352 -0.779813 14 6 0 -1.177222 3.888781 -1.403432 15 6 0 -1.378627 2.614442 -0.828177 16 6 0 -2.448610 1.803714 -1.199077 17 6 0 -3.315391 2.286850 -2.172400 18 6 0 -3.127411 3.546513 -2.758707 19 6 0 -2.063753 4.353226 -2.377254 20 1 0 -1.923648 5.329829 -2.825950 21 1 0 -3.822766 3.892981 -3.513927 22 1 0 -4.155133 1.674898 -2.480227 23 1 0 -2.608994 0.832177 -0.749525 24 1 0 0.346966 6.390119 -1.667835 25 1 0 2.388037 6.809043 -0.324603 26 1 0 3.198151 5.119077 1.283560 27 1 0 1.992518 2.991481 1.609997 28 6 0 -0.544306 2.366171 3.006935 29 7 0 -0.815896 3.301164 3.623517 30 1 0 0.000000 0.000000 4.040972 31 6 0 0.544306 -2.366171 3.006935 32 7 0 0.815896 -3.301164 3.623517 33 7 0 0.384418 -2.391873 0.135563 34 6 0 1.378627 -2.614442 -0.828177 35 6 0 2.448610 -1.803714 -1.199077 36 6 0 3.315391 -2.286850 -2.172400 37 6 0 3.127411 -3.546513 -2.758707 38 6 0 2.063753 -4.353226 -2.377254 39 6 0 1.177222 -3.888781 -1.403432 40 6 0 -0.000000 -4.454352 -0.779813 41 6 0 -0.467737 -3.507011 0.157930 42 6 0 -1.623313 -3.724185 0.903922 43 6 0 -2.297860 -4.924415 0.712640 44 6 0 -1.838951 -5.883205 -0.201252 45 6 0 -0.694326 -5.653488 -0.952714 46 1 0 -0.346966 -6.390119 -1.667835 47 1 0 -2.388037 -6.809043 -0.324603 48 1 0 -3.198151 -5.119077 1.283560 49 1 0 -1.992518 -2.991481 1.609997 50 1 0 1.923648 -5.329829 -2.825950 51 1 0 3.822766 -3.892981 -3.513927 52 1 0 4.155133 -1.674898 -2.480227 53 1 0 2.608994 -0.832177 -0.749525 54 1 0 -0.000000 -0.000000 -0.906475 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1825858 0.0716853 0.0690823 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 583 symmetry adapted cartesian basis functions of A symmetry. There are 569 symmetry adapted cartesian basis functions of B symmetry. There are 545 symmetry adapted basis functions of A symmetry. There are 535 symmetry adapted basis functions of B symmetry. 1080 basis functions, 1656 primitive gaussians, 1152 cartesian basis functions 119 alpha electrons 119 beta electrons nuclear repulsion energy 3413.4661504328 Hartrees. NAtoms= 54 NActive= 54 NUniq= 29 SFac= 3.47D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 54. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 3413.4566382974 Hartrees. One-electron integrals computed using PRISM. NBasis= 1080 RedAO= T EigKep= 1.17D-06 NBF= 545 535 NBsUse= 1063 1.00D-06 EigRej= 9.84D-07 NBFU= 536 527 Initial guess from the checkpoint file: "/scratch/webmo-77271/773/Gau-756786.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000052 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (B) (A) (A) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 56871948. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3498. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1926 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3498. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3530 386. Error on total polarization charges = 0.07701 SCF Done: E(RB3LYP) = -1449.69265063 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.97 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011868 0.000000274 0.000006601 2 6 -0.000097176 0.000026102 -0.000120062 3 6 0.000031729 -0.000029305 0.000249927 4 6 -0.000074316 -0.000001714 -0.000041333 5 6 0.000227926 0.000035294 -0.000105514 6 6 -0.000152238 -0.000031855 -0.000018655 7 7 0.000149180 0.000200484 0.000210601 8 6 0.000069943 -0.000218369 -0.000148928 9 6 -0.000034397 0.000112657 0.000020049 10 6 0.000000766 0.000001629 -0.000073279 11 6 0.000009332 -0.000021694 0.000047444 12 6 -0.000019849 0.000064053 0.000018616 13 6 -0.000033309 0.000026623 0.000055151 14 6 0.000026389 -0.000023307 0.000002422 15 6 -0.000152943 0.000037179 -0.000101311 16 6 0.000052333 -0.000055512 0.000016632 17 6 -0.000006686 0.000012664 -0.000053580 18 6 -0.000006123 0.000025002 0.000055197 19 6 0.000027425 -0.000044645 0.000027901 20 1 -0.000005446 0.000022354 0.000000092 21 1 -0.000004031 -0.000000354 0.000005674 22 1 -0.000001740 -0.000001256 -0.000001353 23 1 0.000012279 -0.000005804 -0.000002853 24 1 0.000004278 -0.000006291 -0.000000329 25 1 0.000008708 0.000010740 0.000000214 26 1 0.000000273 0.000007064 -0.000006134 27 1 -0.000023899 -0.000025203 -0.000037635 28 6 0.000002588 0.000005299 0.000037961 29 7 -0.000129060 -0.000025357 0.000055192 30 1 0.000004423 0.000000102 0.000002460 31 6 0.000033787 -0.000004460 -0.000017730 32 7 -0.000022023 0.000021872 -0.000139220 33 7 0.000264506 -0.000190942 0.000019479 34 6 -0.000165307 -0.000044520 -0.000075691 35 6 0.000039742 0.000057636 0.000034577 36 6 -0.000048577 -0.000013938 0.000022844 37 6 0.000044528 -0.000024116 -0.000033837 38 6 0.000036571 0.000046121 0.000007692 39 6 0.000015140 0.000024265 0.000020675 40 6 0.000030223 -0.000026694 -0.000056868 41 6 -0.000097310 0.000217738 0.000133708 42 6 0.000002870 -0.000113384 -0.000037583 43 6 -0.000061768 -0.000003036 0.000039351 44 6 0.000044442 0.000022934 -0.000017536 45 6 0.000007607 -0.000064335 -0.000025425 46 1 0.000001753 0.000006430 0.000003683 47 1 0.000005148 -0.000010421 0.000007492 48 1 -0.000004817 -0.000007169 0.000003607 49 1 -0.000045439 0.000023604 -0.000000930 50 1 -0.000002004 -0.000022526 -0.000004236 51 1 0.000002682 0.000000323 -0.000006424 52 1 -0.000002110 0.000001167 -0.000000788 53 1 0.000003843 0.000006176 0.000011819 54 1 0.000018285 0.000000422 0.000010170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264506 RMS 0.000068923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000183692 RMS 0.000032068 Search for a local minimum. Step number 6 out of a maximum of 322 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= -2.90D-06 DEPred=-2.68D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-02 DXNew= 8.4853D-01 4.4110D-02 Trust test= 1.08D+00 RLast= 1.47D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00495 0.01490 0.01531 0.01585 0.01636 Eigenvalues --- 0.01658 0.01666 0.01740 0.01801 0.01802 Eigenvalues --- 0.01807 0.01810 0.01831 0.01841 0.01850 Eigenvalues --- 0.01856 0.01859 0.01893 0.01909 0.01935 Eigenvalues --- 0.01974 0.02035 0.02036 0.02038 0.02041 Eigenvalues --- 0.02045 0.02062 0.02063 0.02066 0.02066 Eigenvalues --- 0.02067 0.02068 0.02069 0.02071 0.02071 Eigenvalues --- 0.02087 0.02107 0.02107 0.02110 0.02110 Eigenvalues --- 0.02111 0.02112 0.02112 0.02116 0.02117 Eigenvalues --- 0.02117 0.02123 0.02124 0.03206 0.04683 Eigenvalues --- 0.04685 0.04762 0.07526 0.15798 0.15983 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 0.16008 Eigenvalues --- 0.16124 0.21876 0.22000 0.22000 0.22002 Eigenvalues --- 0.22107 0.22593 0.22595 0.22596 0.22740 Eigenvalues --- 0.23758 0.24331 0.24481 0.24521 0.24540 Eigenvalues --- 0.24659 0.24762 0.24962 0.24977 0.24979 Eigenvalues --- 0.24982 0.24994 0.24998 0.25106 0.25632 Eigenvalues --- 0.25993 0.35036 0.35364 0.35365 0.35367 Eigenvalues --- 0.35373 0.35395 0.35399 0.35409 0.35417 Eigenvalues --- 0.35425 0.35427 0.35429 0.35452 0.35532 Eigenvalues --- 0.35538 0.35576 0.35587 0.35604 0.35681 Eigenvalues --- 0.35706 0.35773 0.35898 0.38776 0.39427 Eigenvalues --- 0.39777 0.39931 0.41120 0.41248 0.41338 Eigenvalues --- 0.41488 0.41768 0.41872 0.41948 0.41959 Eigenvalues --- 0.42003 0.42165 0.42760 0.43281 0.43328 Eigenvalues --- 0.43418 0.43481 0.43660 0.43948 0.44625 Eigenvalues --- 0.45291 0.45325 0.45360 0.45424 0.45509 Eigenvalues --- 0.45701 0.45729 0.45787 0.45801 0.45990 Eigenvalues --- 0.46112 0.46201 0.46283 0.49635 1.19202 Eigenvalues --- 1.26960 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-2.86697177D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.03928 -0.84842 -0.22858 -0.00921 0.04694 Iteration 1 RMS(Cart)= 0.00578187 RMS(Int)= 0.00000424 Iteration 2 RMS(Cart)= 0.00001367 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000145 ClnCor: largest displacement from symmetrization is 1.27D-04 for atom 32. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62709 -0.00003 -0.00011 0.00004 -0.00007 2.62703 R2 2.62709 -0.00003 -0.00011 0.00004 -0.00007 2.62703 R3 2.04374 -0.00002 0.00001 -0.00005 -0.00004 2.04369 R4 2.66404 0.00004 0.00002 0.00001 0.00002 2.66406 R5 2.66289 -0.00004 0.00036 -0.00016 0.00020 2.66309 R6 2.63243 0.00001 -0.00005 0.00012 0.00007 2.63249 R7 2.69996 -0.00016 -0.00033 -0.00008 -0.00041 2.69955 R8 2.63243 0.00001 -0.00005 0.00012 0.00007 2.63249 R9 2.04371 0.00001 0.00000 0.00001 0.00001 2.04372 R10 2.66404 0.00004 0.00002 0.00001 0.00002 2.66406 R11 2.69996 -0.00016 -0.00033 -0.00008 -0.00041 2.69955 R12 2.66289 -0.00004 0.00036 -0.00016 0.00020 2.66309 R13 2.65249 0.00018 0.00041 0.00017 0.00058 2.65307 R14 2.65019 0.00005 -0.00019 0.00014 -0.00005 2.65014 R15 2.63142 -0.00008 -0.00005 -0.00011 -0.00016 2.63126 R16 2.66953 -0.00003 0.00011 -0.00012 -0.00001 2.66952 R17 2.62676 0.00002 -0.00012 0.00015 0.00003 2.62678 R18 2.04555 -0.00003 -0.00007 -0.00002 -0.00009 2.04545 R19 2.64904 -0.00007 0.00001 -0.00010 -0.00009 2.64894 R20 2.04786 -0.00000 -0.00006 0.00005 -0.00001 2.04785 R21 2.62368 0.00000 -0.00017 0.00015 -0.00002 2.62366 R22 2.04745 -0.00000 -0.00004 0.00003 -0.00001 2.04744 R23 2.63880 -0.00004 -0.00008 0.00004 -0.00005 2.63875 R24 2.04814 -0.00000 -0.00001 0.00001 -0.00001 2.04813 R25 2.73497 -0.00006 -0.00024 0.00001 -0.00023 2.73473 R26 2.66942 -0.00005 0.00001 -0.00010 -0.00009 2.66933 R27 2.63884 -0.00004 -0.00009 0.00004 -0.00005 2.63879 R28 2.63189 -0.00007 -0.00018 0.00002 -0.00016 2.63173 R29 2.62671 0.00001 -0.00015 0.00014 -0.00001 2.62670 R30 2.04554 -0.00001 -0.00000 0.00000 0.00000 2.04554 R31 2.64956 -0.00006 0.00003 -0.00008 -0.00004 2.64951 R32 2.04790 -0.00000 -0.00005 0.00003 -0.00002 2.04788 R33 2.62370 0.00001 -0.00011 0.00013 0.00002 2.62372 R34 2.04747 -0.00000 -0.00004 0.00002 -0.00001 2.04746 R35 2.04816 -0.00000 -0.00000 0.00000 -0.00000 2.04816 R36 2.17782 -0.00014 0.00051 -0.00050 0.00002 2.17784 R37 2.17782 -0.00014 0.00051 -0.00050 0.00002 2.17784 R38 2.65019 0.00005 -0.00019 0.00014 -0.00005 2.65014 R39 2.65249 0.00018 0.00041 0.00017 0.00058 2.65307 R40 2.63189 -0.00007 -0.00018 0.00002 -0.00016 2.63173 R41 2.66942 -0.00005 0.00001 -0.00010 -0.00009 2.66933 R42 2.62671 0.00001 -0.00015 0.00014 -0.00001 2.62670 R43 2.04554 -0.00001 -0.00000 0.00000 0.00000 2.04554 R44 2.64956 -0.00006 0.00003 -0.00008 -0.00004 2.64951 R45 2.04790 -0.00000 -0.00005 0.00003 -0.00002 2.04788 R46 2.62370 0.00001 -0.00011 0.00013 0.00002 2.62372 R47 2.04747 -0.00000 -0.00004 0.00002 -0.00001 2.04746 R48 2.63884 -0.00004 -0.00009 0.00004 -0.00005 2.63879 R49 2.04816 -0.00000 -0.00000 0.00000 -0.00000 2.04816 R50 2.73497 -0.00006 -0.00024 0.00001 -0.00023 2.73473 R51 2.66953 -0.00003 0.00011 -0.00012 -0.00001 2.66952 R52 2.63880 -0.00004 -0.00008 0.00004 -0.00005 2.63875 R53 2.63142 -0.00008 -0.00005 -0.00011 -0.00016 2.63126 R54 2.62676 0.00002 -0.00012 0.00015 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-0.02071 -0.00001 -0.00087 0.00016 -0.00072 -0.02143 D133 -3.11022 0.00001 -0.00031 0.00033 0.00001 -3.11021 D134 0.02471 0.00000 -0.00048 0.00032 -0.00016 0.02456 D135 0.00754 0.00000 0.00060 -0.00019 0.00041 0.00795 D136 -3.14071 0.00000 0.00043 -0.00019 0.00024 -3.14047 D137 3.12167 0.00000 0.00103 -0.00001 0.00102 3.12269 D138 -0.01947 0.00001 0.00134 0.00018 0.00151 -0.01796 D139 0.01888 0.00001 0.00055 -0.00002 0.00053 0.01941 D140 -3.12226 0.00002 0.00086 0.00016 0.00102 -3.12124 D141 -0.00453 -0.00000 0.00003 -0.00008 -0.00005 -0.00458 D142 3.13808 -0.00000 0.00001 -0.00000 0.00001 3.13809 D143 3.13662 -0.00001 -0.00027 -0.00026 -0.00053 3.13609 D144 -0.00395 -0.00001 -0.00029 -0.00018 -0.00047 -0.00443 D145 -0.00810 -0.00000 -0.00029 0.00004 -0.00025 -0.00835 D146 3.13986 -0.00000 0.00000 -0.00020 -0.00019 3.13966 D147 3.13247 -0.00001 -0.00027 -0.00003 -0.00031 3.13216 D148 -0.00276 -0.00000 0.00002 -0.00028 -0.00025 -0.00301 D149 0.00643 0.00000 -0.00004 0.00010 0.00006 0.00649 D150 -3.12849 0.00001 0.00013 0.00010 0.00023 -3.12826 D151 -3.14155 0.00000 -0.00033 0.00034 0.00000 -3.14154 D152 0.00672 0.00000 -0.00017 0.00034 0.00017 0.00689 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.025963 0.001800 NO RMS Displacement 0.005791 0.001200 NO Predicted change in Energy=-1.417488D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C32H18N4 Framework group C2[C2(HCCH),X(C30H16N4)] Deg. of freedom 77 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 0.178110 2 6 0 0.196571 -1.195593 0.859630 3 6 0 0.230768 -1.185752 2.268941 4 6 0 -0.000000 0.000000 2.962731 5 6 0 -0.230768 1.185752 2.268941 6 6 0 -0.196571 1.195593 0.859630 7 7 0 -0.387066 2.391613 0.139059 8 6 0 0.467610 3.505294 0.156543 9 6 0 1.624636 3.722653 0.900070 10 6 0 2.300595 4.921441 0.704665 11 6 0 1.841602 5.878514 -0.210906 12 6 0 0.695629 5.648391 -0.960167 13 6 0 -0.000000 4.450619 -0.783288 14 6 0 -1.178734 3.885155 -1.403856 15 6 0 -1.381354 2.612739 -0.824894 16 6 0 -2.452686 1.802352 -1.192310 17 6 0 -3.319738 2.283710 -2.166266 18 6 0 -3.130582 3.541404 -2.756354 19 6 0 -2.065560 4.347882 -2.378186 20 1 0 -1.924733 5.322978 -2.829922 21 1 0 -3.826148 3.886545 -3.511977 22 1 0 -4.160562 1.672032 -2.471645 23 1 0 -2.613710 0.832471 -0.739417 24 1 0 0.348392 6.383673 -1.676730 25 1 0 2.391737 6.803312 -0.337319 26 1 0 3.202104 5.116346 1.273564 27 1 0 1.994171 2.991040 1.607030 28 6 0 -0.544806 2.366109 3.009793 29 7 0 -0.815731 3.301784 3.625651 30 1 0 -0.000000 0.000000 4.044224 31 6 0 0.544806 -2.366109 3.009793 32 7 0 0.815731 -3.301784 3.625651 33 7 0 0.387066 -2.391613 0.139059 34 6 0 1.381354 -2.612739 -0.824894 35 6 0 2.452686 -1.802352 -1.192310 36 6 0 3.319738 -2.283710 -2.166266 37 6 0 3.130582 -3.541404 -2.756354 38 6 0 2.065560 -4.347882 -2.378186 39 6 0 1.178734 -3.885155 -1.403856 40 6 0 -0.000000 -4.450619 -0.783288 41 6 0 -0.467610 -3.505294 0.156543 42 6 0 -1.624636 -3.722653 0.900070 43 6 0 -2.300595 -4.921441 0.704665 44 6 0 -1.841602 -5.878514 -0.210906 45 6 0 -0.695629 -5.648391 -0.960167 46 1 0 -0.348392 -6.383673 -1.676730 47 1 0 -2.391737 -6.803312 -0.337319 48 1 0 -3.202104 -5.116346 1.273564 49 1 0 -1.994171 -2.991040 1.607030 50 1 0 1.924733 -5.322978 -2.829922 51 1 0 3.826148 -3.886545 -3.511977 52 1 0 4.160562 -1.672032 -2.471645 53 1 0 2.613710 -0.832471 -0.739417 54 1 0 0.000000 -0.000000 -0.903366 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1823581 0.0717418 0.0691614 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 583 symmetry adapted cartesian basis functions of A symmetry. There are 569 symmetry adapted cartesian basis functions of B symmetry. There are 545 symmetry adapted basis functions of A symmetry. There are 535 symmetry adapted basis functions of B symmetry. 1080 basis functions, 1656 primitive gaussians, 1152 cartesian basis functions 119 alpha electrons 119 beta electrons nuclear repulsion energy 3413.6235358634 Hartrees. NAtoms= 54 NActive= 54 NUniq= 29 SFac= 3.47D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 54. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 3413.6140224171 Hartrees. One-electron integrals computed using PRISM. NBasis= 1080 RedAO= T EigKep= 1.17D-06 NBF= 545 535 NBsUse= 1063 1.00D-06 EigRej= 9.87D-07 NBFU= 536 527 Initial guess from the checkpoint file: "/scratch/webmo-77271/773/Gau-756786.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000068 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (B) (A) (A) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 56976492. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2560. Iteration 1 A*A^-1 deviation from orthogonality is 4.88D-15 for 3029 124. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2560. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 3333 3289. Error on total polarization charges = 0.07696 SCF Done: E(RB3LYP) = -1449.69265253 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.97 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061769 0.000001425 0.000034354 2 6 -0.000108766 -0.000010600 -0.000019435 3 6 0.000034224 -0.000021067 0.000016103 4 6 -0.000047621 -0.000001098 -0.000026486 5 6 0.000030965 0.000022571 0.000020153 6 6 -0.000074184 0.000006380 -0.000082317 7 7 0.000093119 -0.000036346 0.000099511 8 6 0.000008041 -0.000033362 -0.000065195 9 6 -0.000034538 0.000086804 0.000017006 10 6 0.000003751 -0.000009932 -0.000062885 11 6 0.000016939 -0.000025998 0.000036156 12 6 -0.000027793 0.000040813 -0.000004843 13 6 0.000036593 -0.000014290 0.000033770 14 6 -0.000040616 0.000014945 0.000011771 15 6 -0.000046347 0.000033079 -0.000047819 16 6 0.000037011 -0.000026773 0.000030616 17 6 -0.000013403 0.000009032 -0.000039457 18 6 -0.000004315 0.000029314 0.000039685 19 6 0.000017220 -0.000019568 -0.000007134 20 1 -0.000003323 0.000012634 0.000000967 21 1 -0.000003462 -0.000000842 -0.000002159 22 1 -0.000000912 0.000002752 0.000008097 23 1 -0.000006098 0.000007506 -0.000002466 24 1 -0.000000174 0.000005508 0.000000339 25 1 0.000003978 0.000011463 -0.000007071 26 1 0.000001741 0.000005158 0.000008785 27 1 0.000011940 0.000003349 -0.000003097 28 6 0.000132691 -0.000005296 -0.000076672 29 7 -0.000143697 -0.000012149 0.000081263 30 1 0.000002869 0.000000066 0.000001596 31 6 0.000004616 0.000008463 0.000153038 32 7 -0.000007129 0.000008670 -0.000165149 33 7 0.000132288 0.000041545 0.000025854 34 6 -0.000063863 -0.000035621 -0.000013476 35 6 0.000044556 0.000028655 0.000014750 36 6 -0.000040251 -0.000010270 0.000009616 37 6 0.000032459 -0.000028665 -0.000024032 38 6 0.000002326 0.000020019 0.000018005 39 6 -0.000010877 -0.000016133 -0.000040410 40 6 0.000047455 0.000016229 0.000012975 41 6 -0.000052303 0.000032341 0.000040578 42 6 -0.000000699 -0.000087617 -0.000036604 43 6 -0.000051776 0.000008824 0.000036175 44 6 0.000038713 0.000027281 -0.000005204 45 6 -0.000017319 -0.000041853 -0.000020247 46 1 0.000000390 -0.000005503 -0.000000219 47 1 -0.000003505 -0.000011452 0.000007334 48 1 0.000008559 -0.000004920 -0.000003057 49 1 0.000003779 -0.000002987 0.000011840 50 1 -0.000000485 -0.000012722 -0.000003085 51 1 -0.000003687 0.000000677 -0.000001817 52 1 0.000006493 -0.000002623 -0.000004993 53 1 -0.000005043 -0.000007763 -0.000003730 54 1 -0.000002299 -0.000000053 -0.000001279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165149 RMS 0.000040269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165277 RMS 0.000018584 Search for a local minimum. Step number 7 out of a maximum of 322 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= -1.90D-06 DEPred=-1.42D-06 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 1.87D-02 DXNew= 8.4853D-01 5.6224D-02 Trust test= 1.34D+00 RLast= 1.87D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00398 0.01492 0.01523 0.01531 0.01637 Eigenvalues --- 0.01657 0.01666 0.01724 0.01801 0.01802 Eigenvalues --- 0.01807 0.01811 0.01830 0.01839 0.01850 Eigenvalues --- 0.01856 0.01865 0.01902 0.01909 0.01922 Eigenvalues --- 0.01974 0.02035 0.02037 0.02038 0.02039 Eigenvalues --- 0.02045 0.02062 0.02063 0.02066 0.02067 Eigenvalues --- 0.02067 0.02068 0.02069 0.02071 0.02073 Eigenvalues --- 0.02087 0.02105 0.02107 0.02108 0.02110 Eigenvalues --- 0.02111 0.02112 0.02113 0.02116 0.02117 Eigenvalues --- 0.02118 0.02123 0.02135 0.03361 0.04683 Eigenvalues --- 0.04685 0.04771 0.07652 0.15887 0.15934 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 0.16038 Eigenvalues --- 0.16135 0.21414 0.21982 0.22000 0.22000 Eigenvalues --- 0.22008 0.22592 0.22593 0.22596 0.22745 Eigenvalues --- 0.23863 0.24379 0.24481 0.24521 0.24555 Eigenvalues --- 0.24591 0.24736 0.24868 0.24959 0.24979 Eigenvalues --- 0.24983 0.24994 0.24998 0.25005 0.25544 Eigenvalues --- 0.26102 0.34214 0.35364 0.35365 0.35367 Eigenvalues --- 0.35370 0.35395 0.35399 0.35409 0.35418 Eigenvalues --- 0.35425 0.35427 0.35429 0.35470 0.35532 Eigenvalues --- 0.35541 0.35576 0.35588 0.35604 0.35680 Eigenvalues --- 0.35706 0.35772 0.36099 0.38099 0.39426 Eigenvalues --- 0.39777 0.40055 0.41120 0.41248 0.41456 Eigenvalues --- 0.41565 0.41790 0.41872 0.41958 0.41964 Eigenvalues --- 0.42164 0.42315 0.42780 0.43328 0.43353 Eigenvalues --- 0.43481 0.43522 0.43660 0.43879 0.44625 Eigenvalues --- 0.45216 0.45325 0.45360 0.45424 0.45491 Eigenvalues --- 0.45729 0.45747 0.45787 0.45887 0.46026 Eigenvalues --- 0.46112 0.46201 0.46409 0.50994 1.19202 Eigenvalues --- 1.28085 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-5.77719227D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21592 0.04226 -0.17424 -0.15291 0.05411 RFO-DIIS coefs: 0.01486 Iteration 1 RMS(Cart)= 0.00245099 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000225 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 ClnCor: largest displacement from symmetrization is 3.29D-05 for atom 32. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62703 -0.00000 -0.00008 0.00005 -0.00003 2.62699 R2 2.62703 -0.00000 -0.00008 0.00005 -0.00003 2.62699 R3 2.04369 0.00000 -0.00002 0.00002 -0.00000 2.04369 R4 2.66406 0.00000 -0.00001 0.00005 0.00004 2.66410 R5 2.66309 -0.00005 0.00006 -0.00010 -0.00003 2.66305 R6 2.63249 -0.00002 -0.00005 0.00002 -0.00003 2.63247 R7 2.69955 -0.00001 -0.00029 0.00016 -0.00013 2.69942 R8 2.63249 -0.00002 -0.00005 0.00002 -0.00003 2.63247 R9 2.04372 0.00000 0.00000 0.00001 0.00001 2.04374 R10 2.66406 0.00000 -0.00001 0.00005 0.00004 2.66410 R11 2.69955 -0.00001 -0.00029 0.00016 -0.00013 2.69942 R12 2.66309 -0.00005 0.00006 -0.00010 -0.00003 2.66305 R13 2.65307 0.00000 0.00026 -0.00008 0.00017 2.65325 R14 2.65014 0.00004 -0.00002 0.00010 0.00008 2.65022 R15 2.63126 -0.00006 -0.00014 -0.00002 -0.00016 2.63110 R16 2.66952 -0.00003 -0.00003 -0.00004 -0.00007 2.66945 R17 2.62678 0.00003 -0.00005 0.00010 0.00006 2.62684 R18 2.04545 0.00000 -0.00006 0.00004 -0.00002 2.04543 R19 2.64894 -0.00003 -0.00007 -0.00000 -0.00008 2.64887 R20 2.04785 0.00000 -0.00003 0.00003 0.00000 2.04785 R21 2.62366 0.00003 -0.00007 0.00012 0.00005 2.62371 R22 2.04744 0.00000 -0.00002 0.00002 -0.00000 2.04744 R23 2.63875 -0.00001 -0.00009 0.00005 -0.00004 2.63871 R24 2.04813 -0.00000 -0.00001 0.00001 -0.00001 2.04813 R25 2.73473 0.00001 -0.00018 0.00014 -0.00004 2.73470 R26 2.66933 -0.00002 -0.00006 -0.00000 -0.00006 2.66927 R27 2.63879 -0.00001 -0.00009 0.00006 -0.00003 2.63875 R28 2.63173 -0.00002 -0.00016 0.00008 -0.00008 2.63165 R29 2.62670 0.00002 -0.00006 0.00010 0.00004 2.62674 R30 2.04554 -0.00000 -0.00002 0.00001 -0.00001 2.04554 R31 2.64951 -0.00002 -0.00005 -0.00000 -0.00005 2.64946 R32 2.04788 0.00000 -0.00003 0.00003 -0.00000 2.04788 R33 2.62372 0.00002 -0.00005 0.00008 0.00003 2.62375 R34 2.04746 0.00000 -0.00002 0.00002 -0.00000 2.04745 R35 2.04816 -0.00000 -0.00001 0.00000 -0.00000 2.04816 R36 2.17784 -0.00017 0.00012 -0.00021 -0.00009 2.17775 R37 2.17784 -0.00017 0.00012 -0.00021 -0.00009 2.17775 R38 2.65014 0.00004 -0.00002 0.00010 0.00008 2.65022 R39 2.65307 0.00000 0.00026 -0.00008 0.00017 2.65325 R40 2.63173 -0.00002 -0.00016 0.00008 -0.00008 2.63165 R41 2.66933 -0.00002 -0.00006 -0.00000 -0.00006 2.66927 R42 2.62670 0.00002 -0.00006 0.00010 0.00004 2.62674 R43 2.04554 -0.00000 -0.00002 0.00001 -0.00001 2.04554 R44 2.64951 -0.00002 -0.00005 -0.00000 -0.00005 2.64946 R45 2.04788 0.00000 -0.00003 0.00003 -0.00000 2.04788 R46 2.62372 0.00002 -0.00005 0.00008 0.00003 2.62375 R47 2.04746 0.00000 -0.00002 0.00002 -0.00000 2.04745 R48 2.63879 -0.00001 -0.00009 0.00006 -0.00003 2.63875 R49 2.04816 -0.00000 -0.00001 0.00000 -0.00000 2.04816 R50 2.73473 0.00001 -0.00018 0.00014 -0.00004 2.73470 R51 2.66952 -0.00003 -0.00003 -0.00004 -0.00007 2.66945 R52 2.63875 -0.00001 -0.00009 0.00005 -0.00004 2.63871 R53 2.63126 -0.00006 -0.00014 -0.00002 -0.00016 2.63110 R54 2.62678 0.00003 -0.00005 0.00010 0.00006 2.62684 R55 2.04545 0.00000 -0.00006 0.00004 -0.00002 2.04543 R56 2.64894 -0.00003 -0.00007 -0.00000 -0.00008 2.64887 R57 2.04785 0.00000 -0.00003 0.00003 0.00000 2.04785 R58 2.62366 0.00003 -0.00007 0.00012 0.00005 2.62371 R59 2.04744 0.00000 -0.00002 0.00002 -0.00000 2.04744 R60 2.04813 -0.00000 -0.00001 0.00001 -0.00001 2.04813 A1 2.11685 0.00004 -0.00021 0.00029 0.00007 2.11692 A2 2.08317 -0.00002 0.00011 -0.00014 -0.00004 2.08313 A3 2.08317 -0.00002 0.00011 -0.00014 -0.00004 2.08313 A4 2.08004 -0.00002 0.00017 -0.00019 -0.00002 2.08002 A5 2.09249 0.00001 0.00004 0.00001 0.00005 2.09254 A6 2.11040 0.00001 -0.00021 0.00018 -0.00003 2.11037 A7 2.09416 -0.00001 -0.00006 -0.00001 -0.00006 2.09410 A8 2.11532 0.00001 -0.00005 0.00006 0.00000 2.11532 A9 2.07309 0.00000 0.00012 -0.00005 0.00007 2.07316 A10 2.09893 0.00003 -0.00001 0.00013 0.00012 2.09905 A11 2.09213 -0.00001 0.00000 -0.00006 -0.00006 2.09207 A12 2.09213 -0.00001 0.00000 -0.00006 -0.00006 2.09207 A13 2.09416 -0.00001 -0.00006 -0.00001 -0.00006 2.09410 A14 2.07309 0.00000 0.00012 -0.00005 0.00007 2.07316 A15 2.11532 0.00001 -0.00005 0.00006 0.00000 2.11532 A16 2.08004 -0.00002 0.00017 -0.00019 -0.00002 2.08002 A17 2.09249 0.00001 0.00004 0.00001 0.00005 2.09254 A18 2.11040 0.00001 -0.00021 0.00018 -0.00003 2.11037 A19 2.19515 0.00005 -0.00022 0.00029 0.00006 2.19521 A20 2.19090 -0.00004 0.00007 -0.00028 -0.00021 2.19069 A21 1.89135 -0.00002 -0.00008 -0.00003 -0.00011 1.89124 A22 2.26054 -0.00002 0.00001 -0.00005 -0.00004 2.26050 A23 1.89762 0.00001 -0.00008 0.00007 -0.00000 1.89761 A24 2.12452 0.00002 0.00007 -0.00002 0.00005 2.12457 A25 2.05290 0.00000 -0.00005 0.00005 -0.00000 2.05290 A26 2.12580 0.00000 -0.00003 0.00007 0.00004 2.12584 A27 2.10449 -0.00001 0.00008 -0.00012 -0.00004 2.10445 A28 2.11930 -0.00001 0.00000 -0.00002 -0.00002 2.11929 A29 2.07814 -0.00001 0.00005 -0.00009 -0.00003 2.07810 A30 2.08574 0.00002 -0.00006 0.00011 0.00005 2.08580 A31 2.10550 -0.00001 0.00002 -0.00003 -0.00001 2.10550 A32 2.08602 0.00001 -0.00003 0.00004 0.00002 2.08603 A33 2.09165 -0.00000 0.00001 -0.00002 -0.00001 2.09164 A34 2.07717 -0.00001 -0.00001 -0.00001 -0.00001 2.07715 A35 2.10458 0.00000 -0.00006 0.00003 -0.00002 2.10455 A36 2.10142 0.00000 0.00007 -0.00003 0.00004 2.10146 A37 2.08677 0.00000 -0.00004 0.00003 -0.00001 2.08676 A38 1.86861 0.00001 0.00008 -0.00002 0.00006 1.86867 A39 2.32762 -0.00001 -0.00003 -0.00002 -0.00005 2.32757 A40 1.86822 -0.00000 0.00003 -0.00005 -0.00002 1.86820 A41 2.32817 0.00000 0.00004 0.00001 0.00005 2.32821 A42 2.08678 0.00000 -0.00007 0.00004 -0.00003 2.08675 A43 1.89871 0.00000 0.00005 0.00002 0.00007 1.89877 A44 2.25881 -0.00001 -0.00015 0.00001 -0.00015 2.25866 A45 2.12514 0.00001 0.00011 -0.00003 0.00007 2.12521 A46 2.05241 -0.00001 -0.00004 0.00001 -0.00003 2.05238 A47 2.12403 0.00001 -0.00015 0.00013 -0.00002 2.12400 A48 2.10675 -0.00001 0.00019 -0.00014 0.00005 2.10680 A49 2.11928 -0.00000 -0.00003 0.00000 -0.00003 2.11924 A50 2.07827 -0.00000 0.00006 -0.00004 0.00002 2.07829 A51 2.08564 0.00001 -0.00003 0.00004 0.00001 2.08565 A52 2.10587 0.00000 0.00004 -0.00000 0.00003 2.10591 A53 2.08594 0.00001 -0.00003 0.00005 0.00002 2.08596 A54 2.09136 -0.00001 -0.00000 -0.00004 -0.00005 2.09132 A55 2.07685 -0.00001 -0.00001 -0.00001 -0.00002 2.07683 A56 2.10183 0.00001 0.00007 0.00001 0.00008 2.10191 A57 2.10450 -0.00000 -0.00006 -0.00000 -0.00006 2.10445 A58 2.19090 -0.00004 0.00007 -0.00027 -0.00021 2.19069 A59 2.19515 0.00005 -0.00022 0.00028 0.00006 2.19521 A60 1.89135 -0.00002 -0.00008 -0.00003 -0.00011 1.89124 A61 2.25881 -0.00001 -0.00015 0.00001 -0.00015 2.25866 A62 1.89871 0.00000 0.00005 0.00002 0.00007 1.89877 A63 2.12514 0.00001 0.00011 -0.00003 0.00007 2.12521 A64 2.05241 -0.00001 -0.00004 0.00001 -0.00003 2.05238 A65 2.12403 0.00001 -0.00015 0.00013 -0.00002 2.12400 A66 2.10675 -0.00001 0.00019 -0.00014 0.00005 2.10680 A67 2.11928 -0.00000 -0.00003 0.00000 -0.00003 2.11924 A68 2.07827 -0.00000 0.00006 -0.00004 0.00002 2.07829 A69 2.08564 0.00001 -0.00003 0.00004 0.00001 2.08565 A70 2.10587 0.00000 0.00004 -0.00000 0.00003 2.10591 A71 2.08594 0.00001 -0.00003 0.00005 0.00002 2.08596 A72 2.09136 -0.00001 -0.00000 -0.00004 -0.00005 2.09132 A73 2.07685 -0.00001 -0.00001 -0.00001 -0.00002 2.07683 A74 2.10450 -0.00000 -0.00006 -0.00000 -0.00006 2.10445 A75 2.10183 0.00001 0.00007 0.00001 0.00008 2.10191 A76 2.08678 0.00000 -0.00007 0.00004 -0.00003 2.08675 A77 1.86822 -0.00000 0.00003 -0.00005 -0.00002 1.86820 A78 2.32817 0.00000 0.00004 0.00001 0.00005 2.32821 A79 1.86861 0.00001 0.00008 -0.00002 0.00006 1.86867 A80 2.32762 -0.00001 -0.00003 -0.00002 -0.00005 2.32757 A81 2.08677 0.00000 -0.00004 0.00003 -0.00001 2.08676 A82 1.89762 0.00001 -0.00008 0.00007 -0.00000 1.89761 A83 2.26054 -0.00002 0.00001 -0.00005 -0.00004 2.26050 A84 2.12452 0.00002 0.00007 -0.00002 0.00005 2.12457 A85 2.05290 0.00000 -0.00005 0.00005 -0.00000 2.05290 A86 2.12580 0.00000 -0.00003 0.00007 0.00004 2.12584 A87 2.10449 -0.00001 0.00008 -0.00012 -0.00004 2.10445 A88 2.11930 -0.00001 0.00000 -0.00002 -0.00002 2.11929 A89 2.07814 -0.00001 0.00005 -0.00009 -0.00003 2.07810 A90 2.08574 0.00002 -0.00006 0.00011 0.00005 2.08580 A91 2.10550 -0.00001 0.00002 -0.00003 -0.00001 2.10550 A92 2.08602 0.00001 -0.00003 0.00004 0.00002 2.08603 A93 2.09165 -0.00000 0.00001 -0.00002 -0.00001 2.09164 A94 2.07717 -0.00001 -0.00001 -0.00001 -0.00001 2.07715 A95 2.10142 0.00000 0.00007 -0.00003 0.00004 2.10146 A96 2.10458 0.00000 -0.00006 0.00003 -0.00002 2.10455 A97 3.16611 0.00001 0.00014 0.00009 0.00023 3.16634 A98 3.15253 -0.00000 0.00021 -0.00021 0.00002 3.15256 A99 3.13195 -0.00001 0.00015 -0.00037 -0.00022 3.13173 A100 3.11709 -0.00002 0.00000 -0.00034 -0.00032 3.11677 D1 -0.02872 0.00000 0.00003 0.00014 0.00016 -0.02855 D2 3.13663 0.00000 0.00023 -0.00000 0.00023 3.13686 D3 3.11288 0.00000 0.00003 0.00014 0.00016 3.11304 D4 -0.00496 0.00000 0.00023 -0.00000 0.00023 -0.00473 D5 -0.02872 0.00000 0.00003 0.00014 0.00016 -0.02855 D6 3.13663 0.00000 0.00023 -0.00000 0.00023 3.13686 D7 3.11288 0.00000 0.00003 0.00014 0.00016 3.11304 D8 -0.00496 0.00000 0.00023 -0.00000 0.00023 -0.00473 D9 0.05779 -0.00000 -0.00005 -0.00028 -0.00033 0.05745 D10 -3.04577 -0.00001 -0.00037 -0.00011 -0.00047 -3.04625 D11 -3.10781 -0.00000 -0.00026 -0.00014 -0.00040 -3.10821 D12 0.07182 -0.00001 -0.00058 0.00003 -0.00054 0.07127 D13 0.98391 -0.00002 -0.00091 -0.00026 -0.00117 0.98274 D14 -2.02865 -0.00000 0.00166 -0.00005 0.00161 -2.02704 D15 -2.13351 -0.00002 -0.00071 -0.00040 -0.00110 -2.13461 D16 1.13711 -0.00001 0.00187 -0.00019 0.00168 1.13879 D17 -0.02903 0.00000 0.00003 0.00013 0.00017 -0.02887 D18 3.11256 0.00000 0.00003 0.00013 0.00017 3.11273 D19 3.07544 0.00001 0.00034 -0.00002 0.00030 3.07574 D20 -0.06615 0.00001 0.00034 -0.00002 0.00030 -0.06585 D21 -0.02903 0.00000 0.00003 0.00013 0.00017 -0.02887 D22 3.07544 0.00001 0.00034 -0.00002 0.00030 3.07574 D23 3.11256 0.00000 0.00003 0.00013 0.00017 3.11273 D24 -0.06615 0.00001 0.00034 -0.00002 0.00030 -0.06585 D25 0.05779 -0.00000 -0.00005 -0.00028 -0.00033 0.05745 D26 -3.10781 -0.00000 -0.00026 -0.00014 -0.00040 -3.10821 D27 -3.04577 -0.00001 -0.00037 -0.00011 -0.00047 -3.04625 D28 0.07182 -0.00001 -0.00058 0.00003 -0.00054 0.07127 D29 -2.02865 -0.00000 0.00166 -0.00005 0.00161 -2.02704 D30 0.98391 -0.00002 -0.00091 -0.00026 -0.00117 0.98274 D31 1.13711 -0.00001 0.00187 -0.00019 0.00168 1.13879 D32 -2.13351 -0.00002 -0.00071 -0.00039 -0.00110 -2.13461 D33 -0.05700 -0.00002 -0.00211 -0.00027 -0.00238 -0.05938 D34 3.05019 -0.00002 -0.00212 -0.00013 -0.00225 3.04794 D35 -3.08804 -0.00001 0.00009 -0.00007 0.00001 -3.08802 D36 0.01915 -0.00001 0.00008 0.00007 0.00014 0.01930 D37 -3.05433 0.00001 0.00215 0.00008 0.00224 -3.05209 D38 0.12236 0.00001 0.00211 0.00031 0.00242 0.12478 D39 -0.02296 0.00001 -0.00006 -0.00007 -0.00013 -0.02308 D40 -3.12945 0.00001 -0.00010 0.00016 0.00006 -3.12939 D41 3.12269 -0.00000 0.00025 -0.00013 0.00012 3.12281 D42 -0.01796 -0.00001 0.00046 -0.00027 0.00020 -0.01776 D43 0.01941 -0.00000 0.00027 -0.00029 -0.00003 0.01938 D44 -3.12124 -0.00001 0.00048 -0.00043 0.00005 -3.12119 D45 -3.13182 0.00001 -0.00034 0.00023 -0.00012 -3.13194 D46 -0.00805 0.00000 -0.00006 -0.00004 -0.00011 -0.00816 D47 -0.02143 0.00000 -0.00035 0.00035 -0.00000 -0.02143 D48 3.10234 0.00000 -0.00008 0.00009 0.00001 3.10235 D49 -0.00458 0.00000 -0.00005 0.00008 0.00003 -0.00454 D50 3.13809 0.00000 0.00003 -0.00000 0.00003 3.13812 D51 3.13609 0.00000 -0.00026 0.00021 -0.00004 3.13604 D52 -0.00443 0.00000 -0.00018 0.00013 -0.00005 -0.00448 D53 -0.00835 0.00000 -0.00009 0.00007 -0.00002 -0.00837 D54 3.13966 -0.00000 -0.00003 -0.00008 -0.00011 3.13956 D55 3.13216 0.00000 -0.00017 0.00016 -0.00001 3.13215 D56 -0.00301 -0.00000 -0.00011 0.00001 -0.00010 -0.00311 D57 0.00649 -0.00000 0.00001 -0.00002 -0.00001 0.00648 D58 -3.12826 -0.00000 0.00004 -0.00001 0.00003 -3.12823 D59 -3.14154 0.00000 -0.00005 0.00013 0.00008 -3.14146 D60 0.00689 0.00000 -0.00002 0.00014 0.00013 0.00702 D61 0.00795 -0.00000 0.00021 -0.00019 0.00002 0.00797 D62 -3.11021 -0.00000 -0.00016 0.00016 0.00000 -3.11020 D63 -3.14047 -0.00000 0.00017 -0.00020 -0.00003 -3.14050 D64 0.02456 0.00000 -0.00020 0.00016 -0.00004 0.02452 D65 -0.00591 0.00000 0.00003 0.00000 0.00003 -0.00588 D66 3.12819 -0.00000 0.00018 -0.00024 -0.00005 3.12814 D67 3.11436 -0.00000 0.00036 -0.00032 0.00004 3.11440 D68 -0.03472 -0.00001 0.00052 -0.00056 -0.00004 -0.03476 D69 0.01773 -0.00001 0.00002 0.00004 0.00006 0.01779 D70 3.12743 -0.00000 0.00006 -0.00017 -0.00011 3.12732 D71 -3.11761 -0.00000 -0.00011 0.00024 0.00013 -3.11748 D72 -0.00790 -0.00000 -0.00008 0.00003 -0.00005 -0.00795 D73 -3.13357 0.00001 -0.00015 0.00022 0.00007 -3.13350 D74 0.00562 0.00000 -0.00021 0.00025 0.00004 0.00566 D75 -0.00021 -0.00000 0.00002 -0.00004 -0.00002 -0.00023 D76 3.13898 -0.00000 -0.00004 -0.00001 -0.00005 3.13893 D77 3.11279 0.00000 0.00015 -0.00026 -0.00011 3.11268 D78 -0.02606 0.00000 0.00008 -0.00020 -0.00011 -0.02617 D79 0.01028 0.00000 0.00010 -0.00001 0.00009 0.01038 D80 -3.12857 -0.00000 0.00003 0.00006 0.00010 -3.12848 D81 -0.00486 -0.00000 -0.00007 -0.00001 -0.00007 -0.00493 D82 3.13969 -0.00000 -0.00013 0.00009 -0.00004 3.13966 D83 3.13403 0.00000 -0.00000 -0.00007 -0.00008 3.13395 D84 -0.00461 0.00000 -0.00007 0.00003 -0.00004 -0.00465 D85 -0.00300 0.00000 0.00001 -0.00000 0.00001 -0.00299 D86 -3.14043 -0.00000 0.00004 -0.00007 -0.00003 -3.14046 D87 3.13563 -0.00000 0.00008 -0.00011 -0.00003 3.13560 D88 -0.00181 -0.00000 0.00011 -0.00018 -0.00007 -0.00188 D89 0.00551 0.00000 0.00001 0.00003 0.00004 0.00555 D90 -3.13367 0.00000 0.00006 0.00000 0.00006 -3.13360 D91 -3.14025 0.00000 -0.00002 0.00010 0.00008 -3.14017 D92 0.00375 0.00000 0.00004 0.00007 0.00011 0.00386 D93 0.12236 0.00001 0.00211 0.00032 0.00242 0.12478 D94 -3.05433 0.00001 0.00215 0.00009 0.00224 -3.05209 D95 -3.12945 0.00001 -0.00010 0.00016 0.00006 -3.12939 D96 -0.02296 0.00001 -0.00006 -0.00007 -0.00013 -0.02308 D97 3.05019 -0.00002 -0.00212 -0.00013 -0.00225 3.04794 D98 -0.05700 -0.00002 -0.00211 -0.00027 -0.00238 -0.05938 D99 0.01915 -0.00001 0.00008 0.00007 0.00014 0.01930 D100 -3.08804 -0.00001 0.00009 -0.00007 0.00001 -3.08802 D101 3.11279 0.00000 0.00015 -0.00026 -0.00011 3.11268 D102 -0.02606 0.00000 0.00008 -0.00019 -0.00011 -0.02617 D103 0.01028 0.00000 0.00010 -0.00001 0.00009 0.01038 D104 -3.12857 -0.00000 0.00003 0.00006 0.00010 -3.12848 D105 -3.11761 -0.00000 -0.00011 0.00024 0.00013 -3.11748 D106 0.01773 -0.00001 0.00002 0.00004 0.00006 0.01779 D107 -0.00790 -0.00000 -0.00008 0.00003 -0.00005 -0.00795 D108 3.12743 -0.00000 0.00006 -0.00017 -0.00011 3.12732 D109 -0.00486 -0.00000 -0.00007 -0.00001 -0.00007 -0.00493 D110 3.13969 -0.00000 -0.00013 0.00009 -0.00004 3.13966 D111 3.13403 0.00000 -0.00000 -0.00007 -0.00008 3.13395 D112 -0.00461 0.00000 -0.00007 0.00003 -0.00004 -0.00465 D113 -0.00300 0.00000 0.00001 -0.00000 0.00001 -0.00299 D114 -3.14043 -0.00000 0.00004 -0.00007 -0.00003 -3.14046 D115 3.13563 -0.00000 0.00008 -0.00011 -0.00003 3.13560 D116 -0.00181 -0.00000 0.00011 -0.00018 -0.00007 -0.00188 D117 0.00551 0.00000 0.00001 0.00003 0.00004 0.00555 D118 -3.13367 0.00000 0.00006 0.00000 0.00006 -3.13360 D119 -3.14025 0.00000 -0.00002 0.00010 0.00008 -3.14017 D120 0.00375 0.00000 0.00004 0.00007 0.00011 0.00386 D121 -0.00021 -0.00000 0.00002 -0.00004 -0.00002 -0.00023 D122 -3.13357 0.00001 -0.00015 0.00022 0.00007 -3.13350 D123 3.13898 -0.00000 -0.00004 -0.00001 -0.00005 3.13893 D124 0.00562 0.00000 -0.00021 0.00025 0.00004 0.00566 D125 -0.00591 0.00000 0.00003 0.00000 0.00003 -0.00588 D126 3.11436 -0.00000 0.00036 -0.00032 0.00004 3.11440 D127 3.12819 -0.00000 0.00018 -0.00024 -0.00005 3.12814 D128 -0.03472 -0.00001 0.00052 -0.00056 -0.00004 -0.03476 D129 -0.00805 0.00000 -0.00006 -0.00004 -0.00011 -0.00816 D130 3.10234 0.00000 -0.00008 0.00009 0.00001 3.10235 D131 -3.13182 0.00001 -0.00034 0.00023 -0.00012 -3.13194 D132 -0.02143 0.00000 -0.00035 0.00035 -0.00000 -0.02143 D133 -3.11021 -0.00000 -0.00016 0.00016 0.00000 -3.11020 D134 0.02456 0.00000 -0.00020 0.00016 -0.00004 0.02452 D135 0.00795 -0.00000 0.00021 -0.00019 0.00002 0.00797 D136 -3.14047 -0.00000 0.00017 -0.00020 -0.00003 -3.14050 D137 3.12269 -0.00000 0.00025 -0.00013 0.00012 3.12281 D138 -0.01796 -0.00001 0.00046 -0.00027 0.00020 -0.01776 D139 0.01941 -0.00000 0.00027 -0.00029 -0.00003 0.01938 D140 -3.12124 -0.00001 0.00048 -0.00043 0.00005 -3.12119 D141 -0.00458 0.00000 -0.00005 0.00008 0.00003 -0.00454 D142 3.13809 0.00000 0.00003 -0.00000 0.00003 3.13812 D143 3.13609 0.00000 -0.00026 0.00021 -0.00004 3.13604 D144 -0.00443 0.00000 -0.00018 0.00013 -0.00005 -0.00448 D145 -0.00835 0.00000 -0.00009 0.00007 -0.00002 -0.00837 D146 3.13966 -0.00000 -0.00003 -0.00008 -0.00011 3.13956 D147 3.13216 0.00000 -0.00017 0.00016 -0.00001 3.13215 D148 -0.00301 -0.00000 -0.00011 0.00001 -0.00010 -0.00311 D149 0.00649 -0.00000 0.00001 -0.00002 -0.00001 0.00648 D150 -3.12826 -0.00000 0.00004 -0.00001 0.00003 -3.12823 D151 -3.14154 0.00000 -0.00005 0.00013 0.00008 -3.14146 D152 0.00689 0.00000 -0.00002 0.00014 0.00013 0.00702 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.010389 0.001800 NO RMS Displacement 0.002452 0.001200 NO Predicted change in Energy=-2.812004D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C32H18N4 Framework group C2[C2(HCCH),X(C30H16N4)] Deg. of freedom 77 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 0.179847 2 6 0 0.196941 -1.195542 0.861316 3 6 0 0.230940 -1.185746 2.270652 4 6 0 -0.000000 0.000000 2.964365 5 6 0 -0.230940 1.185746 2.270652 6 6 0 -0.196941 1.195542 0.861316 7 7 0 -0.388086 2.391449 0.140765 8 6 0 0.467066 3.504906 0.156583 9 6 0 1.623879 3.723040 0.900056 10 6 0 2.300325 4.921305 0.702924 11 6 0 1.841900 5.877044 -0.214263 12 6 0 0.696030 5.646091 -0.963471 13 6 0 0.000000 4.448835 -0.784866 14 6 0 -1.178738 3.882812 -1.404873 15 6 0 -1.381963 2.611428 -0.823936 16 6 0 -2.453482 1.800833 -1.190187 17 6 0 -3.320144 2.280884 -2.165160 18 6 0 -3.130392 3.537524 -2.757231 19 6 0 -2.065176 4.344275 -2.380129 20 1 0 -1.924001 5.318594 -2.833425 21 1 0 -3.825611 3.881684 -3.513619 22 1 0 -4.161118 1.669015 -2.469730 23 1 0 -2.614936 0.831793 -0.735660 24 1 0 0.349256 6.380342 -1.681310 25 1 0 2.392311 6.801501 -0.341950 26 1 0 3.201746 5.116766 1.271772 27 1 0 1.993020 2.992432 1.608244 28 6 0 -0.544760 2.366092 3.011482 29 7 0 -0.815796 3.301604 3.627455 30 1 0 -0.000000 0.000000 4.045863 31 6 0 0.544760 -2.366092 3.011482 32 7 0 0.815796 -3.301604 3.627455 33 7 0 0.388086 -2.391449 0.140765 34 6 0 1.381963 -2.611428 -0.823936 35 6 0 2.453482 -1.800833 -1.190187 36 6 0 3.320144 -2.280884 -2.165160 37 6 0 3.130392 -3.537524 -2.757231 38 6 0 2.065176 -4.344275 -2.380129 39 6 0 1.178738 -3.882812 -1.404873 40 6 0 -0.000000 -4.448835 -0.784866 41 6 0 -0.467066 -3.504906 0.156583 42 6 0 -1.623879 -3.723040 0.900056 43 6 0 -2.300325 -4.921305 0.702924 44 6 0 -1.841900 -5.877044 -0.214263 45 6 0 -0.696030 -5.646091 -0.963471 46 1 0 -0.349256 -6.380342 -1.681310 47 1 0 -2.392311 -6.801501 -0.341950 48 1 0 -3.201746 -5.116766 1.271772 49 1 0 -1.993020 -2.992432 1.608244 50 1 0 1.924001 -5.318594 -2.833425 51 1 0 3.825611 -3.881684 -3.513619 52 1 0 4.161118 -1.669015 -2.469730 53 1 0 2.614936 -0.831793 -0.735660 54 1 0 0.000000 -0.000000 -0.901629 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1822544 0.0717842 0.0691893 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 583 symmetry adapted cartesian basis functions of A symmetry. There are 569 symmetry adapted cartesian basis functions of B symmetry. There are 545 symmetry adapted basis functions of A symmetry. There are 535 symmetry adapted basis functions of B symmetry. 1080 basis functions, 1656 primitive gaussians, 1152 cartesian basis functions 119 alpha electrons 119 beta electrons nuclear repulsion energy 3413.7384874568 Hartrees. NAtoms= 54 NActive= 54 NUniq= 29 SFac= 3.47D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 54. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 3413.7289738025 Hartrees. One-electron integrals computed using PRISM. NBasis= 1080 RedAO= T EigKep= 1.17D-06 NBF= 545 535 NBsUse= 1063 1.00D-06 EigRej= 9.88D-07 NBFU= 536 527 Initial guess from the checkpoint file: "/scratch/webmo-77271/773/Gau-756786.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000074 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (B) (A) (A) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 57028800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2384. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 2307 2242. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2384. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3106 1338. Error on total polarization charges = 0.07695 SCF Done: E(RB3LYP) = -1449.69265322 A.U. after 8 cycles NFock= 8 Conv=0.90D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.97 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036774 0.000000848 0.000020453 2 6 -0.000061938 -0.000017090 0.000010800 3 6 -0.000001211 0.000005544 -0.000050041 4 6 -0.000004060 -0.000000094 -0.000002258 5 6 -0.000042938 -0.000006562 0.000025487 6 6 -0.000024064 0.000015106 -0.000058632 7 7 0.000061140 -0.000053506 0.000028377 8 6 -0.000019494 0.000028410 -0.000006665 9 6 -0.000010829 0.000032612 0.000010407 10 6 0.000006896 -0.000007105 -0.000033566 11 6 0.000012947 -0.000012461 0.000015390 12 6 -0.000014407 0.000018021 -0.000008968 13 6 0.000035890 -0.000017278 0.000004113 14 6 -0.000036415 0.000023050 0.000010341 15 6 -0.000019098 0.000009169 -0.000010111 16 6 0.000013858 -0.000004648 0.000020180 17 6 -0.000008368 0.000008014 -0.000015394 18 6 -0.000005623 0.000019274 0.000017729 19 6 0.000010327 -0.000001538 -0.000011751 20 1 -0.000002168 0.000006316 0.000001468 21 1 -0.000002514 0.000002657 -0.000001352 22 1 -0.000001369 0.000004265 0.000008639 23 1 -0.000008722 0.000008172 0.000000339 24 1 0.000000054 0.000009474 -0.000000470 25 1 0.000000366 0.000008898 -0.000007676 26 1 0.000002679 0.000004874 0.000005003 27 1 0.000014454 -0.000000290 -0.000003530 28 6 0.000080769 0.000021753 -0.000034480 29 7 -0.000052076 -0.000012058 0.000022264 30 1 0.000000933 0.000000022 0.000000519 31 6 0.000014041 -0.000019566 0.000087211 32 7 -0.000008956 0.000010650 -0.000056208 33 7 0.000054427 0.000056172 0.000035898 34 6 -0.000018326 -0.000010032 -0.000010703 35 6 0.000024275 0.000005528 0.000001028 36 6 -0.000017199 -0.000008604 0.000001174 37 6 0.000012772 -0.000019109 -0.000013753 38 6 -0.000004592 0.000001670 0.000014941 39 6 -0.000009593 -0.000024111 -0.000035929 40 6 0.000021794 0.000018608 0.000027969 41 6 -0.000014931 -0.000029204 -0.000012481 42 6 0.000004281 -0.000032763 -0.000014049 43 6 -0.000025122 0.000006685 0.000023430 44 6 0.000019452 0.000013208 0.000002629 45 6 -0.000014572 -0.000018690 -0.000007150 46 1 -0.000000037 -0.000009474 0.000000479 47 1 -0.000006012 -0.000009028 0.000004536 48 1 0.000005832 -0.000004678 -0.000000269 49 1 0.000004608 0.000000730 0.000014132 50 1 0.000000327 -0.000006358 -0.000002492 51 1 -0.000002379 -0.000002769 -0.000001369 52 1 0.000006766 -0.000004140 -0.000005638 53 1 -0.000004020 -0.000008466 -0.000007425 54 1 -0.000004629 -0.000000107 -0.000002574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087211 RMS 0.000021783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057659 RMS 0.000009655 Search for a local minimum. Step number 8 out of a maximum of 322 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= -6.86D-07 DEPred=-2.81D-07 R= 2.44D+00 Trust test= 2.44D+00 RLast= 7.94D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00354 0.01323 0.01492 0.01531 0.01637 Eigenvalues --- 0.01651 0.01666 0.01736 0.01801 0.01801 Eigenvalues --- 0.01807 0.01811 0.01840 0.01840 0.01850 Eigenvalues --- 0.01856 0.01876 0.01899 0.01909 0.01947 Eigenvalues --- 0.01974 0.02035 0.02037 0.02038 0.02042 Eigenvalues --- 0.02045 0.02062 0.02064 0.02066 0.02067 Eigenvalues --- 0.02067 0.02068 0.02069 0.02071 0.02073 Eigenvalues --- 0.02087 0.02107 0.02107 0.02110 0.02110 Eigenvalues --- 0.02112 0.02112 0.02115 0.02116 0.02117 Eigenvalues --- 0.02119 0.02123 0.02166 0.03093 0.04682 Eigenvalues --- 0.04684 0.05072 0.08079 0.15497 0.15957 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 0.16005 0.16056 Eigenvalues --- 0.16149 0.20108 0.21988 0.22000 0.22000 Eigenvalues --- 0.22007 0.22593 0.22594 0.22596 0.22745 Eigenvalues --- 0.23868 0.24190 0.24467 0.24481 0.24520 Eigenvalues --- 0.24600 0.24725 0.24869 0.24958 0.24979 Eigenvalues --- 0.24983 0.24994 0.24998 0.25158 0.25540 Eigenvalues --- 0.26062 0.35158 0.35364 0.35365 0.35367 Eigenvalues --- 0.35369 0.35395 0.35400 0.35409 0.35418 Eigenvalues --- 0.35425 0.35427 0.35429 0.35508 0.35532 Eigenvalues --- 0.35543 0.35576 0.35596 0.35621 0.35682 Eigenvalues --- 0.35706 0.35772 0.36157 0.37875 0.39426 Eigenvalues --- 0.39777 0.40093 0.41120 0.41248 0.41484 Eigenvalues --- 0.41730 0.41872 0.41894 0.41958 0.42143 Eigenvalues --- 0.42164 0.42599 0.42866 0.43328 0.43375 Eigenvalues --- 0.43481 0.43522 0.43660 0.43935 0.44625 Eigenvalues --- 0.45105 0.45325 0.45360 0.45424 0.45439 Eigenvalues --- 0.45729 0.45736 0.45753 0.45787 0.45955 Eigenvalues --- 0.46112 0.46201 0.46279 0.53913 1.19202 Eigenvalues --- 1.24433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-2.50671751D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.56955 -0.53871 -0.10771 0.09204 -0.04129 RFO-DIIS coefs: 0.02043 0.00569 Iteration 1 RMS(Cart)= 0.00162019 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000030 ClnCor: largest displacement from symmetrization is 3.64D-05 for atom 32. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62699 0.00001 -0.00004 0.00004 0.00001 2.62700 R2 2.62699 0.00001 -0.00004 0.00004 0.00001 2.62700 R3 2.04369 0.00001 -0.00001 0.00001 0.00001 2.04370 R4 2.66410 -0.00001 0.00004 -0.00002 0.00002 2.66412 R5 2.66305 -0.00002 -0.00008 -0.00000 -0.00008 2.66297 R6 2.63247 -0.00000 -0.00004 0.00002 -0.00002 2.63244 R7 2.69942 0.00003 -0.00015 0.00015 -0.00000 2.69942 R8 2.63247 -0.00000 -0.00004 0.00002 -0.00002 2.63244 R9 2.04374 0.00000 0.00001 -0.00000 0.00001 2.04374 R10 2.66410 -0.00001 0.00004 -0.00002 0.00002 2.66412 R11 2.69942 0.00003 -0.00015 0.00015 -0.00000 2.69942 R12 2.66305 -0.00002 -0.00008 -0.00000 -0.00008 2.66297 R13 2.65325 -0.00002 0.00014 -0.00006 0.00007 2.65332 R14 2.65022 0.00002 0.00010 0.00001 0.00011 2.65033 R15 2.63110 -0.00000 -0.00014 0.00009 -0.00005 2.63105 R16 2.66945 -0.00001 -0.00007 0.00004 -0.00003 2.66942 R17 2.62684 0.00002 0.00003 0.00003 0.00006 2.62690 R18 2.04543 0.00000 -0.00002 0.00001 -0.00002 2.04542 R19 2.64887 -0.00001 -0.00008 0.00001 -0.00006 2.64881 R20 2.04785 0.00000 -0.00001 0.00001 0.00000 2.04785 R21 2.62371 0.00002 0.00002 0.00002 0.00004 2.62375 R22 2.04744 0.00000 -0.00001 0.00001 0.00000 2.04744 R23 2.63871 0.00000 -0.00006 0.00003 -0.00002 2.63869 R24 2.04813 -0.00000 -0.00001 0.00000 -0.00001 2.04812 R25 2.73470 0.00003 -0.00006 0.00010 0.00004 2.73474 R26 2.66927 -0.00000 -0.00006 0.00002 -0.00004 2.66923 R27 2.63875 0.00000 -0.00005 0.00003 -0.00002 2.63874 R28 2.63165 0.00001 -0.00009 0.00007 -0.00003 2.63162 R29 2.62674 0.00001 0.00002 0.00002 0.00004 2.62678 R30 2.04554 0.00000 -0.00001 0.00001 -0.00001 2.04553 R31 2.64946 -0.00000 -0.00006 0.00002 -0.00004 2.64942 R32 2.04788 0.00000 -0.00001 0.00001 0.00000 2.04788 R33 2.62375 0.00001 0.00001 0.00002 0.00003 2.62378 R34 2.04745 0.00000 -0.00001 0.00001 0.00000 2.04746 R35 2.04816 -0.00000 -0.00001 0.00000 -0.00000 2.04815 R36 2.17775 -0.00006 -0.00005 -0.00000 -0.00005 2.17770 R37 2.17775 -0.00006 -0.00005 -0.00000 -0.00005 2.17770 R38 2.65022 0.00002 0.00010 0.00001 0.00011 2.65033 R39 2.65325 -0.00002 0.00014 -0.00006 0.00007 2.65332 R40 2.63165 0.00001 -0.00009 0.00007 -0.00003 2.63162 R41 2.66927 -0.00000 -0.00006 0.00002 -0.00004 2.66923 R42 2.62674 0.00001 0.00002 0.00002 0.00004 2.62678 R43 2.04554 0.00000 -0.00001 0.00001 -0.00001 2.04553 R44 2.64946 -0.00000 -0.00006 0.00002 -0.00004 2.64942 R45 2.04788 0.00000 -0.00001 0.00001 0.00000 2.04788 R46 2.62375 0.00001 0.00001 0.00002 0.00003 2.62378 R47 2.04745 0.00000 -0.00001 0.00001 0.00000 2.04746 R48 2.63875 0.00000 -0.00005 0.00003 -0.00002 2.63874 R49 2.04816 -0.00000 -0.00001 0.00000 -0.00000 2.04815 R50 2.73470 0.00003 -0.00006 0.00010 0.00004 2.73474 R51 2.66945 -0.00001 -0.00007 0.00004 -0.00003 2.66942 R52 2.63871 0.00000 -0.00006 0.00003 -0.00002 2.63869 R53 2.63110 -0.00000 -0.00014 0.00009 -0.00005 2.63105 R54 2.62684 0.00002 0.00003 0.00003 0.00006 2.62690 R55 2.04543 0.00000 -0.00002 0.00001 -0.00002 2.04542 R56 2.64887 -0.00001 -0.00008 0.00001 -0.00006 2.64881 R57 2.04785 0.00000 -0.00001 0.00001 0.00000 2.04785 R58 2.62371 0.00002 0.00002 0.00002 0.00004 2.62375 R59 2.04744 0.00000 -0.00001 0.00001 0.00000 2.04744 R60 2.04813 -0.00000 -0.00001 0.00000 -0.00001 2.04812 A1 2.11692 0.00002 0.00007 0.00007 0.00014 2.11706 A2 2.08313 -0.00001 -0.00003 -0.00004 -0.00007 2.08306 A3 2.08313 -0.00001 -0.00003 -0.00004 -0.00007 2.08306 A4 2.08002 -0.00002 -0.00002 -0.00007 -0.00009 2.07993 A5 2.09254 0.00002 0.00000 0.00003 0.00004 2.09258 A6 2.11037 0.00000 0.00002 0.00004 0.00005 2.11042 A7 2.09410 0.00001 -0.00006 0.00005 -0.00001 2.09408 A8 2.11532 -0.00000 0.00006 -0.00005 0.00002 2.11534 A9 2.07316 -0.00000 0.00000 -0.00000 0.00000 2.07316 A10 2.09905 0.00000 0.00011 -0.00003 0.00008 2.09913 A11 2.09207 -0.00000 -0.00006 0.00002 -0.00004 2.09203 A12 2.09207 -0.00000 -0.00006 0.00002 -0.00004 2.09203 A13 2.09410 0.00001 -0.00006 0.00005 -0.00001 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-3.13190 D132 -0.02143 0.00000 -0.00002 0.00015 0.00013 -0.02129 D133 -3.11020 -0.00000 0.00002 0.00004 0.00006 -3.11014 D134 0.02452 0.00000 -0.00000 0.00005 0.00005 0.02456 D135 0.00797 -0.00000 0.00000 -0.00006 -0.00005 0.00792 D136 -3.14050 -0.00000 -0.00002 -0.00005 -0.00007 -3.14056 D137 3.12281 -0.00000 -0.00007 0.00007 0.00001 3.12282 D138 -0.01776 -0.00000 -0.00001 0.00000 -0.00001 -0.01777 D139 0.01938 -0.00000 0.00002 -0.00014 -0.00011 0.01927 D140 -3.12119 -0.00001 0.00008 -0.00021 -0.00013 -3.12132 D141 -0.00454 0.00000 -0.00001 0.00003 0.00002 -0.00452 D142 3.13812 0.00000 0.00001 0.00002 0.00003 3.13816 D143 3.13604 0.00000 -0.00007 0.00010 0.00003 3.13608 D144 -0.00448 0.00000 -0.00004 0.00009 0.00005 -0.00443 D145 -0.00837 0.00000 -0.00000 0.00006 0.00006 -0.00831 D146 3.13956 0.00000 -0.00006 0.00006 0.00000 3.13956 D147 3.13215 0.00000 -0.00003 0.00007 0.00004 3.13219 D148 -0.00311 0.00000 -0.00009 0.00008 -0.00001 -0.00312 D149 0.00648 -0.00000 0.00001 -0.00005 -0.00004 0.00644 D150 -3.12823 -0.00000 0.00003 -0.00005 -0.00002 -3.12825 D151 -3.14146 0.00000 0.00006 -0.00005 0.00001 -3.14145 D152 0.00702 -0.00000 0.00009 -0.00006 0.00003 0.00704 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.007430 0.001800 NO RMS Displacement 0.001620 0.001200 NO Predicted change in Energy=-1.244496D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C32H18N4 Framework group C2[C2(HCCH),X(C30H16N4)] Deg. of freedom 77 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 0.180898 2 6 0 0.196951 -1.195591 0.862284 3 6 0 0.230863 -1.185780 2.271634 4 6 0 -0.000000 0.000000 2.965291 5 6 0 -0.230863 1.185780 2.271634 6 6 0 -0.196951 1.195591 0.862284 7 7 0 -0.388313 2.391402 0.141714 8 6 0 0.466670 3.505045 0.157026 9 6 0 1.622943 3.724098 0.901018 10 6 0 2.299339 4.922314 0.703189 11 6 0 1.841350 5.877092 -0.215164 12 6 0 0.695933 5.645248 -0.964833 13 6 0 -0.000000 4.448058 -0.785511 14 6 0 -1.178275 3.881296 -1.405775 15 6 0 -1.381638 2.610409 -0.823859 16 6 0 -2.452881 1.799380 -1.189905 17 6 0 -3.319119 2.278493 -2.165746 18 6 0 -3.129214 3.534625 -2.758793 19 6 0 -2.064279 4.341846 -2.381843 20 1 0 -1.923030 5.315798 -2.835899 21 1 0 -3.824055 3.878078 -3.515851 22 1 0 -4.159881 1.666257 -2.470167 23 1 0 -2.614512 0.830730 -0.734620 24 1 0 0.349470 6.378764 -1.683569 25 1 0 2.391663 6.801532 -0.343405 26 1 0 3.200369 5.118386 1.272449 27 1 0 1.991836 2.994315 1.610171 28 6 0 -0.544421 2.366158 3.012521 29 7 0 -0.814851 3.301785 3.628537 30 1 0 -0.000000 0.000000 4.046794 31 6 0 0.544421 -2.366158 3.012521 32 7 0 0.814851 -3.301785 3.628537 33 7 0 0.388313 -2.391402 0.141714 34 6 0 1.381638 -2.610409 -0.823859 35 6 0 2.452881 -1.799380 -1.189905 36 6 0 3.319119 -2.278493 -2.165746 37 6 0 3.129214 -3.534625 -2.758793 38 6 0 2.064279 -4.341846 -2.381843 39 6 0 1.178275 -3.881296 -1.405775 40 6 0 -0.000000 -4.448058 -0.785511 41 6 0 -0.466670 -3.505045 0.157026 42 6 0 -1.622943 -3.724098 0.901018 43 6 0 -2.299339 -4.922314 0.703189 44 6 0 -1.841350 -5.877092 -0.215164 45 6 0 -0.695933 -5.645248 -0.964833 46 1 0 -0.349470 -6.378764 -1.683569 47 1 0 -2.391663 -6.801532 -0.343405 48 1 0 -3.200369 -5.118386 1.272449 49 1 0 -1.991836 -2.994315 1.610171 50 1 0 1.923030 -5.315798 -2.835899 51 1 0 3.824055 -3.878078 -3.515851 52 1 0 4.159881 -1.666257 -2.470167 53 1 0 2.614512 -0.830730 -0.734620 54 1 0 0.000000 -0.000000 -0.900583 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1822189 0.0718121 0.0691947 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 583 symmetry adapted cartesian basis functions of A symmetry. There are 569 symmetry adapted cartesian basis functions of B symmetry. There are 545 symmetry adapted basis functions of A symmetry. There are 535 symmetry adapted basis functions of B symmetry. 1080 basis functions, 1656 primitive gaussians, 1152 cartesian basis functions 119 alpha electrons 119 beta electrons nuclear repulsion energy 3413.8112954213 Hartrees. NAtoms= 54 NActive= 54 NUniq= 29 SFac= 3.47D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 54. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 3413.8017813047 Hartrees. One-electron integrals computed using PRISM. NBasis= 1080 RedAO= T EigKep= 1.17D-06 NBF= 545 535 NBsUse= 1063 1.00D-06 EigRej= 9.88D-07 NBFU= 536 527 Initial guess from the checkpoint file: "/scratch/webmo-77271/773/Gau-756786.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000055 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (B) (A) (A) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 57081132. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 2306. Iteration 1 A*A^-1 deviation from orthogonality is 3.50D-15 for 1942 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3121. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3335 3292. Error on total polarization charges = 0.07695 SCF Done: E(RB3LYP) = -1449.69265369 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.97 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004256 0.000000098 0.000002367 2 6 -0.000014597 -0.000016034 0.000008599 3 6 -0.000009130 0.000002996 -0.000046770 4 6 0.000015538 0.000000358 0.000008642 5 6 -0.000044422 -0.000004231 0.000016986 6 6 -0.000000953 0.000015675 -0.000017248 7 7 0.000021686 -0.000032188 -0.000011248 8 6 -0.000014816 0.000039189 0.000019445 9 6 0.000004402 0.000000478 -0.000001829 10 6 0.000002124 0.000002169 -0.000004645 11 6 0.000005898 0.000002983 -0.000003969 12 6 -0.000002834 0.000004259 -0.000006395 13 6 0.000015955 -0.000008813 -0.000008211 14 6 -0.000016991 0.000015844 0.000006075 15 6 -0.000001020 -0.000003982 0.000007594 16 6 -0.000001007 0.000009771 0.000005875 17 6 -0.000002911 0.000004863 0.000004034 18 6 -0.000003527 0.000007782 0.000000143 19 6 0.000000849 0.000008906 -0.000006636 20 1 -0.000000783 0.000003938 0.000001410 21 1 -0.000001948 0.000005630 0.000001772 22 1 -0.000002477 0.000003859 0.000006396 23 1 -0.000006794 0.000005506 0.000001604 24 1 0.000000038 0.000010612 -0.000001495 25 1 0.000000266 0.000007636 -0.000005862 26 1 0.000002998 0.000005405 -0.000000605 27 1 0.000009374 -0.000001874 -0.000003533 28 6 0.000027075 -0.000005998 -0.000002930 29 7 0.000001419 0.000011239 -0.000006889 30 1 -0.000000646 -0.000000015 -0.000000360 31 6 0.000011566 0.000006889 0.000024421 32 7 -0.000004706 -0.000011314 0.000005060 33 7 0.000000741 0.000032706 0.000023721 34 6 0.000005771 0.000004092 -0.000004952 35 6 0.000004803 -0.000009683 -0.000003764 36 6 0.000002063 -0.000004882 -0.000004505 37 6 -0.000001463 -0.000007897 -0.000002918 38 6 -0.000004875 -0.000008998 0.000004397 39 6 -0.000003235 -0.000016311 -0.000017325 40 6 0.000001123 0.000009207 0.000017709 41 6 0.000010087 -0.000039298 -0.000022075 42 6 0.000000783 -0.000000359 0.000004713 43 6 -0.000002749 -0.000002183 0.000004298 44 6 -0.000000158 -0.000002851 0.000007161 45 6 -0.000006774 -0.000004480 0.000001051 46 1 -0.000000876 -0.000010632 0.000001029 47 1 -0.000004569 -0.000007735 0.000003469 48 1 0.000001256 -0.000005307 0.000002971 49 1 0.000001873 0.000002133 0.000009788 50 1 0.000000923 -0.000003935 -0.000001332 51 1 0.000000677 -0.000005660 -0.000002479 52 1 0.000004262 -0.000003817 -0.000005403 53 1 -0.000002023 -0.000005709 -0.000006508 54 1 -0.000001521 -0.000000035 -0.000000846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046770 RMS 0.000011039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029891 RMS 0.000005402 Search for a local minimum. Step number 9 out of a maximum of 322 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= -4.73D-07 DEPred=-1.24D-07 R= 3.80D+00 Trust test= 3.80D+00 RLast= 4.51D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00349 0.01074 0.01493 0.01531 0.01638 Eigenvalues --- 0.01655 0.01666 0.01739 0.01801 0.01803 Eigenvalues --- 0.01807 0.01811 0.01837 0.01848 0.01850 Eigenvalues --- 0.01856 0.01865 0.01903 0.01909 0.01953 Eigenvalues --- 0.01974 0.02035 0.02036 0.02038 0.02044 Eigenvalues --- 0.02045 0.02062 0.02063 0.02066 0.02067 Eigenvalues --- 0.02067 0.02068 0.02069 0.02071 0.02074 Eigenvalues --- 0.02087 0.02107 0.02107 0.02110 0.02110 Eigenvalues --- 0.02112 0.02113 0.02116 0.02116 0.02117 Eigenvalues --- 0.02121 0.02123 0.02157 0.02908 0.04682 Eigenvalues --- 0.04684 0.05779 0.08069 0.14953 0.15956 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 0.16005 0.16011 Eigenvalues --- 0.16194 0.20254 0.21995 0.22000 0.22000 Eigenvalues --- 0.22039 0.22593 0.22596 0.22602 0.22739 Eigenvalues --- 0.23693 0.23922 0.24481 0.24485 0.24520 Eigenvalues --- 0.24708 0.24719 0.24868 0.24958 0.24979 Eigenvalues --- 0.24983 0.24994 0.24998 0.25357 0.25673 Eigenvalues --- 0.26186 0.35315 0.35364 0.35365 0.35367 Eigenvalues --- 0.35371 0.35395 0.35400 0.35409 0.35418 Eigenvalues --- 0.35425 0.35427 0.35429 0.35501 0.35532 Eigenvalues --- 0.35543 0.35576 0.35592 0.35619 0.35690 Eigenvalues --- 0.35706 0.35772 0.36089 0.38320 0.39426 Eigenvalues --- 0.39777 0.40044 0.41120 0.41248 0.41491 Eigenvalues --- 0.41580 0.41845 0.41872 0.41958 0.42039 Eigenvalues --- 0.42164 0.42297 0.42837 0.43307 0.43328 Eigenvalues --- 0.43479 0.43481 0.43660 0.44013 0.44625 Eigenvalues --- 0.45324 0.45339 0.45360 0.45424 0.45579 Eigenvalues --- 0.45729 0.45758 0.45782 0.45787 0.46042 Eigenvalues --- 0.46112 0.46201 0.46734 0.52723 1.19202 Eigenvalues --- 1.26764 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-8.88861698D-08. 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 8 DidBck=F Rises=F RFO-DIIS coefs: 1.44650 -0.26801 -0.32207 0.14358 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00107689 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000019 ClnCor: largest displacement from symmetrization is 2.31D-05 for atom 32. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62700 0.00001 0.00001 0.00002 0.00002 2.62702 R2 2.62700 0.00001 0.00001 0.00002 0.00002 2.62702 R3 2.04370 0.00000 0.00001 -0.00001 0.00000 2.04370 R4 2.66412 -0.00000 0.00001 0.00000 0.00001 2.66413 R5 2.66297 -0.00000 -0.00007 0.00002 -0.00005 2.66293 R6 2.63244 -0.00000 -0.00002 0.00001 -0.00001 2.63243 R7 2.69942 0.00003 0.00004 0.00002 0.00006 2.69947 R8 2.63244 -0.00000 -0.00002 0.00001 -0.00001 2.63243 R9 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R10 2.66412 -0.00000 0.00001 0.00000 0.00001 2.66413 R11 2.69942 0.00003 0.00004 0.00002 0.00006 2.69947 R12 2.66297 -0.00000 -0.00007 0.00002 -0.00005 2.66293 R13 2.65332 -0.00002 -0.00002 0.00003 0.00001 2.65333 R14 2.65033 0.00001 0.00007 0.00001 0.00008 2.65041 R15 2.63105 0.00002 -0.00003 0.00006 0.00003 2.63108 R16 2.66942 0.00001 -0.00003 0.00003 0.00001 2.66943 R17 2.62690 0.00000 0.00003 -0.00001 0.00003 2.62693 R18 2.04542 0.00000 0.00000 -0.00001 -0.00001 2.04541 R19 2.64881 0.00000 -0.00003 0.00000 -0.00002 2.64878 R20 2.04785 0.00000 0.00000 -0.00000 0.00000 2.04786 R21 2.62375 0.00000 0.00003 -0.00002 0.00002 2.62376 R22 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R23 2.63869 0.00000 -0.00001 0.00001 -0.00001 2.63868 R24 2.04812 0.00000 -0.00000 0.00000 -0.00000 2.04812 R25 2.73474 0.00002 0.00005 -0.00000 0.00004 2.73478 R26 2.66923 0.00000 -0.00002 0.00000 -0.00002 2.66921 R27 2.63874 0.00001 -0.00001 0.00001 -0.00000 2.63874 R28 2.63162 0.00002 -0.00000 0.00002 0.00002 2.63164 R29 2.62678 0.00000 0.00003 -0.00000 0.00002 2.62680 R30 2.04553 0.00000 -0.00000 -0.00000 -0.00000 2.04553 R31 2.64942 0.00001 -0.00002 0.00001 -0.00001 2.64941 R32 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R33 2.62378 0.00000 0.00002 -0.00000 0.00001 2.62380 R34 2.04746 0.00000 0.00000 0.00000 0.00000 2.04746 R35 2.04815 0.00000 -0.00000 0.00000 -0.00000 2.04815 R36 2.17770 0.00001 -0.00004 0.00003 -0.00001 2.17770 R37 2.17770 0.00001 -0.00004 0.00003 -0.00001 2.17770 R38 2.65033 0.00001 0.00007 0.00001 0.00008 2.65041 R39 2.65332 -0.00002 -0.00002 0.00003 0.00001 2.65333 R40 2.63162 0.00002 -0.00000 0.00002 0.00002 2.63164 R41 2.66923 0.00000 -0.00002 0.00000 -0.00002 2.66921 R42 2.62678 0.00000 0.00003 -0.00000 0.00002 2.62680 R43 2.04553 0.00000 -0.00000 -0.00000 -0.00000 2.04553 R44 2.64942 0.00001 -0.00002 0.00001 -0.00001 2.64941 R45 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R46 2.62378 0.00000 0.00002 -0.00000 0.00001 2.62380 R47 2.04746 0.00000 0.00000 0.00000 0.00000 2.04746 R48 2.63874 0.00001 -0.00001 0.00001 -0.00000 2.63874 R49 2.04815 0.00000 -0.00000 0.00000 -0.00000 2.04815 R50 2.73474 0.00002 0.00005 -0.00000 0.00004 2.73478 R51 2.66942 0.00001 -0.00003 0.00003 0.00001 2.66943 R52 2.63869 0.00000 -0.00001 0.00001 -0.00001 2.63868 R53 2.63105 0.00002 -0.00003 0.00006 0.00003 2.63108 R54 2.62690 0.00000 0.00003 -0.00001 0.00003 2.62693 R55 2.04542 0.00000 0.00000 -0.00001 -0.00001 2.04541 R56 2.64881 0.00000 -0.00003 0.00000 -0.00002 2.64878 R57 2.04785 0.00000 0.00000 -0.00000 0.00000 2.04786 R58 2.62375 0.00000 0.00003 -0.00002 0.00002 2.62376 R59 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R60 2.04812 0.00000 -0.00000 0.00000 -0.00000 2.04812 A1 2.11706 0.00000 0.00011 -0.00003 0.00008 2.11714 A2 2.08306 -0.00000 -0.00006 0.00001 -0.00004 2.08302 A3 2.08306 -0.00000 -0.00006 0.00001 -0.00004 2.08302 A4 2.07993 -0.00001 -0.00008 0.00001 -0.00007 2.07986 A5 2.09258 0.00001 0.00000 0.00001 0.00001 2.09259 A6 2.11042 0.00000 0.00008 -0.00002 0.00006 2.11048 A7 2.09408 0.00001 -0.00000 0.00002 0.00002 2.09411 A8 2.11534 -0.00000 0.00003 -0.00001 0.00001 2.11535 A9 2.07316 -0.00001 -0.00003 -0.00001 -0.00004 2.07312 A10 2.09913 -0.00001 0.00005 -0.00004 0.00001 2.09914 A11 2.09203 0.00000 -0.00003 0.00002 -0.00001 2.09202 A12 2.09203 0.00000 -0.00003 0.00002 -0.00001 2.09202 A13 2.09408 0.00001 -0.00000 0.00002 0.00002 2.09411 A14 2.07316 -0.00001 -0.00003 -0.00001 -0.00004 2.07312 A15 2.11534 -0.00000 0.00003 -0.00001 0.00001 2.11535 A16 2.07993 -0.00001 -0.00008 0.00001 -0.00007 2.07986 A17 2.09258 0.00001 0.00000 0.00001 0.00001 2.09259 A18 2.11042 0.00000 0.00008 -0.00002 0.00006 2.11048 A19 2.19541 0.00001 0.00015 0.00002 0.00017 2.19558 A20 2.19042 -0.00002 -0.00014 -0.00003 -0.00017 2.19025 A21 1.89118 0.00000 -0.00002 0.00001 -0.00001 1.89117 A22 2.26052 0.00001 -0.00001 0.00008 0.00006 2.26058 A23 1.89763 0.00000 0.00003 -0.00002 0.00001 1.89763 A24 2.12454 -0.00001 -0.00001 -0.00006 -0.00007 2.12447 A25 2.05292 0.00000 0.00001 0.00002 0.00003 2.05296 A26 2.12594 0.00001 0.00005 0.00005 0.00010 2.12604 A27 2.10432 -0.00001 -0.00006 -0.00007 -0.00013 2.10419 A28 2.11928 0.00000 -0.00000 0.00002 0.00001 2.11929 A29 2.07804 -0.00000 -0.00005 -0.00000 -0.00005 2.07799 A30 2.08586 0.00000 0.00005 -0.00002 0.00004 2.08590 A31 2.10548 -0.00000 -0.00001 -0.00002 -0.00003 2.10545 A32 2.08608 0.00000 0.00003 0.00001 0.00004 2.08611 A33 2.09161 -0.00000 -0.00002 0.00001 -0.00001 2.09160 A34 2.07715 0.00000 -0.00001 0.00001 0.00000 2.07716 A35 2.10455 0.00000 0.00001 0.00000 0.00001 2.10456 A36 2.10146 -0.00000 -0.00001 -0.00001 -0.00002 2.10144 A37 2.08679 0.00001 0.00002 0.00003 0.00005 2.08684 A38 1.86870 -0.00000 0.00000 0.00000 0.00000 1.86870 A39 2.32751 -0.00000 -0.00003 -0.00003 -0.00006 2.32745 A40 1.86818 -0.00000 -0.00001 0.00001 -0.00000 1.86818 A41 2.32821 -0.00000 -0.00001 -0.00002 -0.00004 2.32818 A42 2.08677 0.00001 0.00002 0.00001 0.00004 2.08680 A43 1.89881 -0.00000 0.00001 -0.00001 0.00000 1.89881 A44 2.25860 0.00001 -0.00000 0.00003 0.00002 2.25863 A45 2.12523 -0.00001 -0.00001 -0.00002 -0.00003 2.12520 A46 2.05237 0.00000 -0.00001 0.00001 0.00000 2.05237 A47 2.12406 0.00001 0.00006 0.00001 0.00007 2.12413 A48 2.10676 -0.00001 -0.00006 -0.00002 -0.00007 2.10668 A49 2.11924 0.00000 0.00001 0.00000 0.00001 2.11925 A50 2.07826 -0.00000 -0.00003 -0.00000 -0.00003 2.07823 A51 2.08568 0.00000 0.00002 -0.00000 0.00002 2.08570 A52 2.10591 -0.00000 -0.00000 -0.00001 -0.00001 2.10590 A53 2.08599 0.00000 0.00003 -0.00000 0.00003 2.08602 A54 2.09127 -0.00000 -0.00003 0.00002 -0.00001 2.09126 A55 2.07680 -0.00000 -0.00002 0.00001 -0.00001 2.07679 A56 2.10195 -0.00000 0.00002 -0.00002 -0.00000 2.10195 A57 2.10443 0.00000 -0.00000 0.00001 0.00001 2.10444 A58 2.19042 -0.00002 -0.00014 -0.00003 -0.00017 2.19025 A59 2.19541 0.00001 0.00015 0.00002 0.00017 2.19558 A60 1.89118 0.00000 -0.00002 0.00001 -0.00001 1.89117 A61 2.25860 0.00001 -0.00000 0.00003 0.00002 2.25863 A62 1.89881 -0.00000 0.00001 -0.00001 0.00000 1.89881 A63 2.12523 -0.00001 -0.00001 -0.00002 -0.00003 2.12520 A64 2.05237 0.00000 -0.00001 0.00001 0.00000 2.05237 A65 2.12406 0.00001 0.00006 0.00001 0.00007 2.12413 A66 2.10676 -0.00001 -0.00006 -0.00002 -0.00007 2.10668 A67 2.11924 0.00000 0.00001 0.00000 0.00001 2.11925 A68 2.07826 -0.00000 -0.00003 -0.00000 -0.00003 2.07823 A69 2.08568 0.00000 0.00002 -0.00000 0.00002 2.08570 A70 2.10591 -0.00000 -0.00000 -0.00001 -0.00001 2.10590 A71 2.08599 0.00000 0.00003 -0.00000 0.00003 2.08602 A72 2.09127 -0.00000 -0.00003 0.00002 -0.00001 2.09126 A73 2.07680 -0.00000 -0.00002 0.00001 -0.00001 2.07679 A74 2.10443 0.00000 -0.00000 0.00001 0.00001 2.10444 A75 2.10195 -0.00000 0.00002 -0.00002 -0.00000 2.10195 A76 2.08677 0.00001 0.00002 0.00001 0.00004 2.08680 A77 1.86818 -0.00000 -0.00001 0.00001 -0.00000 1.86818 A78 2.32821 -0.00000 -0.00001 -0.00002 -0.00004 2.32818 A79 1.86870 -0.00000 0.00000 0.00000 0.00000 1.86870 A80 2.32751 -0.00000 -0.00003 -0.00003 -0.00006 2.32745 A81 2.08679 0.00001 0.00002 0.00003 0.00005 2.08684 A82 1.89763 0.00000 0.00003 -0.00002 0.00001 1.89763 A83 2.26052 0.00001 -0.00001 0.00008 0.00006 2.26058 A84 2.12454 -0.00001 -0.00001 -0.00006 -0.00007 2.12447 A85 2.05292 0.00000 0.00001 0.00002 0.00003 2.05296 A86 2.12594 0.00001 0.00005 0.00005 0.00010 2.12604 A87 2.10432 -0.00001 -0.00006 -0.00007 -0.00013 2.10419 A88 2.11928 0.00000 -0.00000 0.00002 0.00001 2.11929 A89 2.07804 -0.00000 -0.00005 -0.00000 -0.00005 2.07799 A90 2.08586 0.00000 0.00005 -0.00002 0.00004 2.08590 A91 2.10548 -0.00000 -0.00001 -0.00002 -0.00003 2.10545 A92 2.08608 0.00000 0.00003 0.00001 0.00004 2.08611 A93 2.09161 -0.00000 -0.00002 0.00001 -0.00001 2.09160 A94 2.07715 0.00000 -0.00001 0.00001 0.00000 2.07716 A95 2.10146 -0.00000 -0.00001 -0.00001 -0.00002 2.10144 A96 2.10455 0.00000 0.00001 0.00000 0.00001 2.10456 A97 3.16620 -0.00001 0.00009 -0.00014 -0.00006 3.16614 A98 3.15269 -0.00002 0.00010 -0.00036 -0.00023 3.15246 A99 3.13206 -0.00002 0.00006 -0.00035 -0.00029 3.13177 A100 3.11710 -0.00001 -0.00002 -0.00015 -0.00017 3.11693 D1 -0.02848 0.00000 0.00002 0.00002 0.00004 -0.02844 D2 3.13705 -0.00000 0.00004 -0.00000 0.00004 3.13709 D3 3.11311 0.00000 0.00002 0.00002 0.00004 3.11315 D4 -0.00454 -0.00000 0.00004 -0.00000 0.00004 -0.00450 D5 -0.02848 0.00000 0.00002 0.00002 0.00004 -0.02844 D6 3.13705 -0.00000 0.00004 -0.00000 0.00004 3.13709 D7 3.11311 0.00000 0.00002 0.00002 0.00004 3.11315 D8 -0.00454 -0.00000 0.00004 -0.00000 0.00004 -0.00450 D9 0.05731 -0.00000 -0.00004 -0.00004 -0.00008 0.05723 D10 -3.04646 -0.00000 -0.00006 0.00001 -0.00004 -3.04650 D11 -3.10847 0.00000 -0.00006 -0.00001 -0.00008 -3.10855 D12 0.07094 0.00000 -0.00008 0.00004 -0.00004 0.07090 D13 0.98148 -0.00001 -0.00062 -0.00013 -0.00076 0.98072 D14 -2.02690 -0.00001 -0.00045 -0.00009 -0.00054 -2.02744 D15 -2.13575 -0.00001 -0.00060 -0.00015 -0.00076 -2.13651 D16 1.13906 -0.00001 -0.00043 -0.00011 -0.00054 1.13852 D17 -0.02880 -0.00000 0.00002 0.00002 0.00004 -0.02876 D18 3.11279 -0.00000 0.00002 0.00002 0.00004 3.11283 D19 3.07589 0.00000 0.00004 -0.00003 0.00000 3.07589 D20 -0.06571 0.00000 0.00004 -0.00003 0.00000 -0.06571 D21 -0.02880 -0.00000 0.00002 0.00002 0.00004 -0.02876 D22 3.07589 0.00000 0.00004 -0.00003 0.00000 3.07589 D23 3.11279 -0.00000 0.00002 0.00002 0.00004 3.11283 D24 -0.06571 0.00000 0.00004 -0.00003 0.00000 -0.06571 D25 0.05731 -0.00000 -0.00004 -0.00004 -0.00008 0.05723 D26 -3.10847 0.00000 -0.00006 -0.00001 -0.00008 -3.10855 D27 -3.04646 -0.00000 -0.00006 0.00001 -0.00004 -3.04650 D28 0.07094 0.00000 -0.00008 0.00004 -0.00004 0.07090 D29 -2.02690 -0.00001 -0.00045 -0.00009 -0.00054 -2.02744 D30 0.98148 -0.00001 -0.00062 -0.00013 -0.00076 0.98072 D31 1.13906 -0.00001 -0.00043 -0.00011 -0.00054 1.13852 D32 -2.13575 -0.00001 -0.00060 -0.00015 -0.00076 -2.13651 D33 -0.06065 -0.00000 -0.00031 0.00006 -0.00025 -0.06090 D34 3.04678 -0.00000 -0.00030 0.00004 -0.00026 3.04652 D35 -3.08807 -0.00000 -0.00015 0.00010 -0.00005 -3.08812 D36 0.01936 -0.00000 -0.00014 0.00009 -0.00006 0.01930 D37 -3.05096 0.00000 0.00029 -0.00006 0.00023 -3.05073 D38 0.12611 0.00000 0.00032 0.00001 0.00033 0.12644 D39 -0.02313 0.00000 0.00016 -0.00010 0.00006 -0.02308 D40 -3.12925 0.00000 0.00018 -0.00002 0.00016 -3.12909 D41 3.12282 -0.00000 -0.00012 0.00003 -0.00009 3.12273 D42 -0.01777 -0.00000 -0.00018 0.00008 -0.00010 -0.01787 D43 0.01927 -0.00000 -0.00013 0.00005 -0.00008 0.01919 D44 -3.12132 -0.00000 -0.00019 0.00010 -0.00009 -3.12141 D45 -3.13190 0.00000 0.00016 -0.00006 0.00010 -3.13180 D46 -0.00821 0.00000 0.00008 -0.00004 0.00004 -0.00817 D47 -0.02129 0.00000 0.00016 -0.00007 0.00009 -0.02120 D48 3.10240 0.00000 0.00008 -0.00005 0.00003 3.10243 D49 -0.00452 0.00000 0.00002 -0.00000 0.00002 -0.00450 D50 3.13816 0.00000 0.00002 -0.00000 0.00002 3.13817 D51 3.13608 0.00000 0.00008 -0.00005 0.00003 3.13611 D52 -0.00443 0.00000 0.00008 -0.00005 0.00003 -0.00440 D53 -0.00831 0.00000 0.00006 -0.00003 0.00002 -0.00829 D54 3.13956 0.00000 0.00001 0.00002 0.00003 3.13959 D55 3.13219 0.00000 0.00006 -0.00003 0.00003 3.13222 D56 -0.00312 0.00000 0.00001 0.00002 0.00003 -0.00309 D57 0.00644 -0.00000 -0.00003 0.00002 -0.00001 0.00643 D58 -3.12825 -0.00000 -0.00004 0.00001 -0.00003 -3.12828 D59 -3.14145 -0.00000 0.00002 -0.00004 -0.00002 -3.14146 D60 0.00704 -0.00000 0.00001 -0.00005 -0.00004 0.00701 D61 0.00792 -0.00000 -0.00008 0.00003 -0.00005 0.00787 D62 -3.11014 -0.00000 0.00003 0.00001 0.00003 -3.11011 D63 -3.14056 -0.00000 -0.00007 0.00004 -0.00003 -3.14059 D64 0.02456 0.00000 0.00004 0.00002 0.00005 0.02462 D65 -0.00586 0.00000 0.00002 -0.00002 -0.00000 -0.00586 D66 3.12797 -0.00000 -0.00015 -0.00000 -0.00015 3.12782 D67 3.11432 0.00000 -0.00008 -0.00000 -0.00008 3.11425 D68 -0.03503 -0.00000 -0.00025 0.00002 -0.00023 -0.03526 D69 0.01780 -0.00000 -0.00011 0.00008 -0.00003 0.01777 D70 3.12715 -0.00000 -0.00013 0.00001 -0.00013 3.12703 D71 -3.11731 0.00000 0.00004 0.00006 0.00009 -3.11721 D72 -0.00796 0.00000 0.00001 -0.00001 0.00000 -0.00796 D73 -3.13333 0.00000 0.00017 -0.00001 0.00015 -3.13317 D74 0.00584 0.00000 0.00016 0.00000 0.00016 0.00600 D75 -0.00027 -0.00000 -0.00002 0.00001 -0.00001 -0.00028 D76 3.13890 0.00000 -0.00003 0.00003 -0.00000 3.13890 D77 3.11250 -0.00000 -0.00002 -0.00008 -0.00011 3.11239 D78 -0.02634 -0.00000 -0.00003 -0.00009 -0.00012 -0.02646 D79 0.01042 -0.00000 0.00001 -0.00000 0.00001 0.01042 D80 -3.12842 -0.00000 -0.00000 -0.00000 -0.00000 -3.12843 D81 -0.00497 0.00000 -0.00001 0.00001 -0.00000 -0.00497 D82 3.13967 0.00000 0.00001 -0.00001 0.00001 3.13967 D83 3.13390 0.00000 -0.00000 0.00001 0.00001 3.13391 D84 -0.00465 0.00000 0.00002 -0.00000 0.00002 -0.00463 D85 -0.00299 0.00000 0.00000 -0.00001 -0.00001 -0.00300 D86 -3.14048 0.00000 -0.00001 0.00001 -0.00000 -3.14049 D87 3.13555 0.00000 -0.00002 0.00001 -0.00002 3.13553 D88 -0.00194 0.00000 -0.00004 0.00003 -0.00001 -0.00196 D89 0.00559 -0.00000 0.00002 -0.00000 0.00001 0.00561 D90 -3.13357 -0.00000 0.00002 -0.00002 0.00001 -3.13356 D91 -3.14011 -0.00000 0.00003 -0.00002 0.00001 -3.14010 D92 0.00391 -0.00000 0.00004 -0.00004 0.00000 0.00391 D93 0.12611 0.00000 0.00032 0.00001 0.00033 0.12644 D94 -3.05096 0.00000 0.00029 -0.00006 0.00023 -3.05073 D95 -3.12925 0.00000 0.00018 -0.00002 0.00016 -3.12909 D96 -0.02313 0.00000 0.00016 -0.00010 0.00006 -0.02308 D97 3.04678 -0.00000 -0.00030 0.00004 -0.00026 3.04652 D98 -0.06065 -0.00000 -0.00031 0.00006 -0.00025 -0.06090 D99 0.01936 -0.00000 -0.00014 0.00009 -0.00006 0.01930 D100 -3.08807 -0.00000 -0.00015 0.00010 -0.00005 -3.08812 D101 3.11250 -0.00000 -0.00002 -0.00008 -0.00011 3.11239 D102 -0.02634 -0.00000 -0.00003 -0.00009 -0.00012 -0.02646 D103 0.01042 -0.00000 0.00001 -0.00000 0.00001 0.01042 D104 -3.12842 -0.00000 -0.00000 -0.00000 -0.00000 -3.12843 D105 -3.11731 0.00000 0.00004 0.00006 0.00009 -3.11721 D106 0.01780 -0.00000 -0.00011 0.00007 -0.00003 0.01777 D107 -0.00796 0.00000 0.00001 -0.00001 0.00000 -0.00796 D108 3.12715 -0.00000 -0.00013 0.00001 -0.00013 3.12703 D109 -0.00497 0.00000 -0.00001 0.00001 -0.00000 -0.00497 D110 3.13967 0.00000 0.00001 -0.00001 0.00001 3.13967 D111 3.13390 0.00000 -0.00000 0.00001 0.00001 3.13391 D112 -0.00465 0.00000 0.00002 -0.00000 0.00002 -0.00463 D113 -0.00299 0.00000 0.00000 -0.00001 -0.00001 -0.00300 D114 -3.14048 0.00000 -0.00001 0.00001 -0.00000 -3.14049 D115 3.13555 0.00000 -0.00002 0.00001 -0.00002 3.13553 D116 -0.00194 0.00000 -0.00004 0.00003 -0.00001 -0.00196 D117 0.00559 -0.00000 0.00002 -0.00000 0.00001 0.00561 D118 -3.13357 -0.00000 0.00002 -0.00002 0.00001 -3.13356 D119 -3.14011 -0.00000 0.00003 -0.00002 0.00001 -3.14010 D120 0.00391 -0.00000 0.00004 -0.00004 0.00000 0.00391 D121 -0.00027 -0.00000 -0.00002 0.00001 -0.00001 -0.00028 D122 -3.13333 0.00000 0.00017 -0.00001 0.00015 -3.13317 D123 3.13890 0.00000 -0.00003 0.00003 -0.00000 3.13890 D124 0.00584 0.00000 0.00016 0.00000 0.00016 0.00600 D125 -0.00586 0.00000 0.00002 -0.00002 -0.00000 -0.00586 D126 3.11432 0.00000 -0.00008 -0.00000 -0.00008 3.11425 D127 3.12797 -0.00000 -0.00015 -0.00000 -0.00015 3.12782 D128 -0.03503 -0.00000 -0.00025 0.00002 -0.00023 -0.03526 D129 -0.00821 0.00000 0.00008 -0.00004 0.00004 -0.00817 D130 3.10240 0.00000 0.00008 -0.00005 0.00003 3.10243 D131 -3.13190 0.00000 0.00016 -0.00006 0.00010 -3.13180 D132 -0.02129 0.00000 0.00016 -0.00007 0.00009 -0.02120 D133 -3.11014 -0.00000 0.00003 0.00001 0.00003 -3.11011 D134 0.02456 0.00000 0.00004 0.00002 0.00005 0.02462 D135 0.00792 -0.00000 -0.00008 0.00003 -0.00005 0.00787 D136 -3.14056 -0.00000 -0.00007 0.00004 -0.00003 -3.14059 D137 3.12282 -0.00000 -0.00012 0.00003 -0.00009 3.12273 D138 -0.01777 -0.00000 -0.00018 0.00008 -0.00010 -0.01787 D139 0.01927 -0.00000 -0.00013 0.00005 -0.00008 0.01919 D140 -3.12132 -0.00000 -0.00019 0.00010 -0.00009 -3.12141 D141 -0.00452 0.00000 0.00002 -0.00000 0.00002 -0.00450 D142 3.13816 0.00000 0.00002 -0.00000 0.00002 3.13817 D143 3.13608 0.00000 0.00008 -0.00005 0.00003 3.13611 D144 -0.00443 0.00000 0.00008 -0.00005 0.00003 -0.00440 D145 -0.00831 0.00000 0.00006 -0.00003 0.00002 -0.00829 D146 3.13956 0.00000 0.00001 0.00002 0.00003 3.13959 D147 3.13219 0.00000 0.00006 -0.00003 0.00003 3.13222 D148 -0.00312 0.00000 0.00001 0.00002 0.00003 -0.00309 D149 0.00644 -0.00000 -0.00003 0.00002 -0.00001 0.00643 D150 -3.12825 -0.00000 -0.00004 0.00001 -0.00003 -3.12828 D151 -3.14145 -0.00000 0.00002 -0.00004 -0.00002 -3.14146 D152 0.00704 -0.00000 0.00001 -0.00005 -0.00004 0.00701 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003961 0.001800 NO RMS Displacement 0.001077 0.001200 YES Predicted change in Energy=-4.397594D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C32H18N4 Framework group C2[C2(HCCH),X(C30H16N4)] Deg. of freedom 77 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 0.181212 2 6 0 0.196857 -1.195646 0.862554 3 6 0 0.230716 -1.185807 2.271912 4 6 0 -0.000000 0.000000 2.965560 5 6 0 -0.230716 1.185807 2.271912 6 6 0 -0.196857 1.195646 0.862554 7 7 0 -0.388158 2.391423 0.141960 8 6 0 0.466443 3.505359 0.157530 9 6 0 1.622246 3.725032 0.902097 10 6 0 2.298384 4.923416 0.704301 11 6 0 1.840618 5.877798 -0.214557 12 6 0 0.695659 5.645383 -0.964763 13 6 0 -0.000000 4.448033 -0.785466 14 6 0 -1.177782 3.880775 -1.406268 15 6 0 -1.381073 2.609956 -0.824203 16 6 0 -2.451972 1.798610 -1.190592 17 6 0 -3.317890 2.277350 -2.166917 18 6 0 -3.128027 3.533414 -2.760107 19 6 0 -2.063452 4.340959 -2.382811 20 1 0 -1.922220 5.314868 -2.836964 21 1 0 -3.822599 3.876582 -3.517544 22 1 0 -4.158368 1.664842 -2.471581 23 1 0 -2.613642 0.829991 -0.735260 24 1 0 0.349324 6.378585 -1.683879 25 1 0 2.390714 6.802370 -0.342795 26 1 0 3.199036 5.119880 1.274026 27 1 0 1.991072 2.995666 1.611708 28 6 0 -0.544130 2.366216 3.012871 29 7 0 -0.814724 3.301869 3.628767 30 1 0 -0.000000 0.000000 4.047062 31 6 0 0.544130 -2.366216 3.012871 32 7 0 0.814724 -3.301869 3.628767 33 7 0 0.388158 -2.391423 0.141960 34 6 0 1.381073 -2.609956 -0.824203 35 6 0 2.451972 -1.798610 -1.190592 36 6 0 3.317890 -2.277350 -2.166917 37 6 0 3.128027 -3.533414 -2.760107 38 6 0 2.063452 -4.340959 -2.382811 39 6 0 1.177782 -3.880775 -1.406268 40 6 0 -0.000000 -4.448033 -0.785466 41 6 0 -0.466443 -3.505359 0.157530 42 6 0 -1.622246 -3.725032 0.902097 43 6 0 -2.298384 -4.923416 0.704301 44 6 0 -1.840618 -5.877798 -0.214557 45 6 0 -0.695659 -5.645383 -0.964763 46 1 0 -0.349324 -6.378585 -1.683879 47 1 0 -2.390714 -6.802370 -0.342795 48 1 0 -3.199036 -5.119880 1.274026 49 1 0 -1.991072 -2.995666 1.611708 50 1 0 1.922220 -5.314868 -2.836964 51 1 0 3.822599 -3.876582 -3.517544 52 1 0 4.158368 -1.664842 -2.471581 53 1 0 2.613642 -0.829991 -0.735260 54 1 0 0.000000 -0.000000 -0.900269 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1822257 0.0718220 0.0691877 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 583 symmetry adapted cartesian basis functions of A symmetry. There are 569 symmetry adapted cartesian basis functions of B symmetry. There are 545 symmetry adapted basis functions of A symmetry. There are 535 symmetry adapted basis functions of B symmetry. 1080 basis functions, 1656 primitive gaussians, 1152 cartesian basis functions 119 alpha electrons 119 beta electrons nuclear repulsion energy 3413.8253313474 Hartrees. NAtoms= 54 NActive= 54 NUniq= 29 SFac= 3.47D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 54. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 3413.8158171809 Hartrees. One-electron integrals computed using PRISM. NBasis= 1080 RedAO= T EigKep= 1.17D-06 NBF= 545 535 NBsUse= 1063 1.00D-06 EigRej= 9.88D-07 NBFU= 536 527 Initial guess from the checkpoint file: "/scratch/webmo-77271/773/Gau-756786.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000031 Ang= -0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (B) (A) (A) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 57133488. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3828. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3561 575. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2309. Iteration 1 A^-1*A deviation from orthogonality is 4.44D-15 for 3543 573. Error on total polarization charges = 0.07696 SCF Done: E(RB3LYP) = -1449.69265394 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.97 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007950 -0.000000183 -0.000004422 2 6 0.000006711 -0.000001851 0.000001177 3 6 -0.000001826 0.000009945 -0.000011733 4 6 0.000009222 0.000000213 0.000005129 5 6 -0.000010576 -0.000010232 0.000004835 6 6 0.000004470 0.000002109 0.000005041 7 7 0.000000229 -0.000000696 -0.000014656 8 6 -0.000004557 0.000018185 0.000014463 9 6 0.000005384 -0.000004286 -0.000007701 10 6 -0.000000166 0.000008591 0.000005834 11 6 0.000000019 0.000009711 -0.000010305 12 6 0.000003277 0.000002767 -0.000002824 13 6 0.000001140 0.000002218 -0.000005060 14 6 -0.000001282 0.000006694 0.000002685 15 6 0.000002307 -0.000005596 0.000007546 16 6 -0.000005229 0.000010213 -0.000001771 17 6 -0.000000229 0.000001939 0.000010701 18 6 -0.000000923 0.000001307 -0.000004733 19 6 -0.000003608 0.000010893 -0.000000198 20 1 -0.000000205 0.000004806 0.000001364 21 1 -0.000001910 0.000006410 0.000004172 22 1 -0.000002554 0.000002914 0.000004372 23 1 -0.000002939 0.000002320 0.000002702 24 1 -0.000000229 0.000009607 -0.000001416 25 1 0.000001605 0.000007608 -0.000003427 26 1 0.000002682 0.000005931 -0.000004110 27 1 0.000003293 0.000000146 -0.000002714 28 6 -0.000009760 0.000012561 0.000004436 29 7 0.000015398 0.000003016 -0.000007114 30 1 -0.000001021 -0.000000024 -0.000000568 31 6 -0.000000933 -0.000012807 -0.000010383 32 7 0.000002178 -0.000002611 0.000016890 33 7 -0.000012350 0.000000417 0.000007915 34 6 0.000007427 0.000005820 -0.000002132 35 6 -0.000003900 -0.000010423 -0.000003306 36 6 0.000009035 -0.000001736 -0.000005803 37 6 -0.000004459 -0.000001432 0.000001740 38 6 -0.000001686 -0.000011016 -0.000002747 39 6 0.000001840 -0.000006681 -0.000002374 40 6 -0.000003618 -0.000002275 0.000003682 41 6 0.000010522 -0.000018047 -0.000011145 42 6 -0.000003854 0.000004322 0.000008552 43 6 0.000005169 -0.000008476 -0.000003051 44 6 -0.000008399 -0.000009904 0.000005644 45 6 -0.000000574 -0.000002704 0.000004327 46 1 -0.000000984 -0.000009635 0.000000741 47 1 -0.000001797 -0.000007612 0.000003320 48 1 -0.000001869 -0.000005913 0.000004563 49 1 -0.000000564 -0.000000083 0.000004231 50 1 0.000001220 -0.000004783 -0.000000800 51 1 0.000002763 -0.000006390 -0.000003698 52 1 0.000002470 -0.000002916 -0.000004419 53 1 0.000000828 -0.000002369 -0.000003876 54 1 0.000000760 0.000000018 0.000000423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018185 RMS 0.000006236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017041 RMS 0.000002746 Search for a local minimum. Step number 10 out of a maximum of 322 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= -2.46D-07 DEPred=-4.40D-08 R= 5.58D+00 Trust test= 5.58D+00 RLast= 2.27D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00370 0.00904 0.01493 0.01531 0.01638 Eigenvalues --- 0.01661 0.01666 0.01727 0.01794 0.01801 Eigenvalues --- 0.01804 0.01807 0.01811 0.01846 0.01850 Eigenvalues --- 0.01855 0.01856 0.01901 0.01909 0.01926 Eigenvalues --- 0.01974 0.02035 0.02038 0.02038 0.02040 Eigenvalues --- 0.02045 0.02062 0.02065 0.02066 0.02067 Eigenvalues --- 0.02067 0.02068 0.02069 0.02071 0.02075 Eigenvalues --- 0.02087 0.02100 0.02107 0.02108 0.02110 Eigenvalues --- 0.02112 0.02112 0.02113 0.02116 0.02117 Eigenvalues --- 0.02117 0.02123 0.02149 0.03036 0.04682 Eigenvalues --- 0.04684 0.06687 0.08067 0.14735 0.15915 Eigenvalues --- 0.15977 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16010 Eigenvalues --- 0.16228 0.20531 0.21987 0.22000 0.22000 Eigenvalues --- 0.22071 0.22593 0.22594 0.22596 0.22709 Eigenvalues --- 0.23062 0.23871 0.24472 0.24481 0.24520 Eigenvalues --- 0.24718 0.24727 0.24871 0.24957 0.24979 Eigenvalues --- 0.24983 0.24994 0.24998 0.25231 0.25708 Eigenvalues --- 0.26321 0.33982 0.35364 0.35365 0.35367 Eigenvalues --- 0.35371 0.35395 0.35399 0.35409 0.35418 Eigenvalues --- 0.35425 0.35427 0.35429 0.35466 0.35532 Eigenvalues --- 0.35543 0.35576 0.35600 0.35605 0.35684 Eigenvalues --- 0.35706 0.35772 0.36187 0.38272 0.39426 Eigenvalues --- 0.39777 0.39955 0.40716 0.41120 0.41248 Eigenvalues --- 0.41497 0.41779 0.41872 0.41949 0.41958 Eigenvalues --- 0.42164 0.42357 0.42869 0.43310 0.43328 Eigenvalues --- 0.43481 0.43572 0.43660 0.43979 0.44625 Eigenvalues --- 0.45317 0.45324 0.45360 0.45424 0.45521 Eigenvalues --- 0.45729 0.45760 0.45787 0.45885 0.46112 Eigenvalues --- 0.46119 0.46201 0.47160 0.51377 1.19202 Eigenvalues --- 1.28444 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-6.88402099D-09. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.28341 -0.34646 0.06306 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00035062 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.40D-05 for atom 32. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62702 0.00000 0.00001 0.00000 0.00001 2.62703 R2 2.62702 0.00000 0.00001 0.00000 0.00001 2.62703 R3 2.04370 -0.00000 -0.00000 -0.00000 -0.00000 2.04370 R4 2.66413 0.00000 0.00000 0.00000 0.00001 2.66414 R5 2.66293 0.00001 -0.00001 0.00001 0.00000 2.66293 R6 2.63243 0.00000 -0.00000 0.00000 -0.00000 2.63243 R7 2.69947 0.00001 0.00002 0.00001 0.00003 2.69950 R8 2.63243 0.00000 -0.00000 0.00000 -0.00000 2.63243 R9 2.04374 -0.00000 -0.00000 -0.00000 -0.00000 2.04374 R10 2.66413 0.00000 0.00000 0.00000 0.00001 2.66414 R11 2.69947 0.00001 0.00002 0.00001 0.00003 2.69950 R12 2.66293 0.00001 -0.00001 0.00001 0.00000 2.66293 R13 2.65333 -0.00001 -0.00000 -0.00001 -0.00002 2.65331 R14 2.65041 -0.00000 0.00002 -0.00001 0.00001 2.65042 R15 2.63108 0.00001 0.00001 0.00001 0.00002 2.63110 R16 2.66943 0.00001 0.00000 0.00001 0.00001 2.66944 R17 2.62693 -0.00000 0.00000 -0.00001 -0.00001 2.62693 R18 2.04541 0.00000 -0.00000 0.00000 0.00000 2.04541 R19 2.64878 0.00001 -0.00000 0.00001 0.00001 2.64879 R20 2.04786 0.00000 0.00000 0.00000 0.00000 2.04786 R21 2.62376 -0.00000 0.00000 -0.00001 -0.00001 2.62376 R22 2.04744 0.00000 0.00000 -0.00000 0.00000 2.04744 R23 2.63868 0.00000 -0.00000 0.00000 0.00000 2.63868 R24 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R25 2.73478 0.00000 0.00001 -0.00000 0.00001 2.73479 R26 2.66921 0.00000 -0.00000 0.00000 -0.00000 2.66921 R27 2.63874 0.00000 0.00000 0.00001 0.00001 2.63874 R28 2.63164 0.00001 0.00001 0.00001 0.00002 2.63166 R29 2.62680 -0.00000 0.00000 -0.00001 -0.00000 2.62680 R30 2.04553 0.00000 -0.00000 0.00000 0.00000 2.04553 R31 2.64941 0.00001 -0.00000 0.00001 0.00001 2.64942 R32 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R33 2.62380 -0.00000 0.00000 -0.00001 -0.00001 2.62379 R34 2.04746 0.00000 0.00000 -0.00000 0.00000 2.04746 R35 2.04815 0.00000 -0.00000 0.00000 0.00000 2.04815 R36 2.17770 0.00002 0.00000 0.00000 0.00001 2.17770 R37 2.17770 0.00002 0.00000 0.00000 0.00001 2.17770 R38 2.65041 -0.00000 0.00002 -0.00001 0.00001 2.65042 R39 2.65333 -0.00001 -0.00000 -0.00001 -0.00002 2.65331 R40 2.63164 0.00001 0.00001 0.00001 0.00002 2.63166 R41 2.66921 0.00000 -0.00000 0.00000 -0.00000 2.66921 R42 2.62680 -0.00000 0.00000 -0.00001 -0.00000 2.62680 R43 2.04553 0.00000 -0.00000 0.00000 0.00000 2.04553 R44 2.64941 0.00001 -0.00000 0.00001 0.00001 2.64942 R45 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R46 2.62380 -0.00000 0.00000 -0.00001 -0.00001 2.62379 R47 2.04746 0.00000 0.00000 -0.00000 0.00000 2.04746 R48 2.63874 0.00000 0.00000 0.00001 0.00001 2.63874 R49 2.04815 0.00000 -0.00000 0.00000 0.00000 2.04815 R50 2.73478 0.00000 0.00001 -0.00000 0.00001 2.73479 R51 2.66943 0.00001 0.00000 0.00001 0.00001 2.66944 R52 2.63868 0.00000 -0.00000 0.00000 0.00000 2.63868 R53 2.63108 0.00001 0.00001 0.00001 0.00002 2.63110 R54 2.62693 -0.00000 0.00000 -0.00001 -0.00001 2.62693 R55 2.04541 0.00000 -0.00000 0.00000 0.00000 2.04541 R56 2.64878 0.00001 -0.00000 0.00001 0.00001 2.64879 R57 2.04786 0.00000 0.00000 0.00000 0.00000 2.04786 R58 2.62376 -0.00000 0.00000 -0.00001 -0.00001 2.62376 R59 2.04744 0.00000 0.00000 -0.00000 0.00000 2.04744 R60 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 A1 2.11714 -0.00000 0.00001 -0.00002 -0.00000 2.11714 A2 2.08302 0.00000 -0.00001 0.00001 0.00000 2.08302 A3 2.08302 0.00000 -0.00001 0.00001 0.00000 2.08302 A4 2.07986 0.00000 -0.00001 0.00001 -0.00001 2.07985 A5 2.09259 -0.00000 0.00000 -0.00001 -0.00001 2.09258 A6 2.11048 0.00000 0.00001 0.00000 0.00001 2.11050 A7 2.09411 0.00000 0.00001 0.00001 0.00002 2.09412 A8 2.11535 -0.00000 0.00000 -0.00000 0.00000 2.11535 A9 2.07312 -0.00000 -0.00001 -0.00001 -0.00002 2.07310 A10 2.09914 -0.00001 -0.00000 -0.00002 -0.00002 2.09912 A11 2.09202 0.00000 0.00000 0.00001 0.00001 2.09203 A12 2.09202 0.00000 0.00000 0.00001 0.00001 2.09203 A13 2.09411 0.00000 0.00001 0.00001 0.00002 2.09412 A14 2.07312 -0.00000 -0.00001 -0.00001 -0.00002 2.07310 A15 2.11535 -0.00000 0.00000 -0.00000 0.00000 2.11535 A16 2.07986 0.00000 -0.00001 0.00001 -0.00001 2.07985 A17 2.09259 -0.00000 0.00000 -0.00001 -0.00001 2.09258 A18 2.11048 0.00000 0.00001 0.00000 0.00001 2.11050 A19 2.19558 -0.00000 0.00003 -0.00001 0.00002 2.19560 A20 2.19025 -0.00000 -0.00003 0.00001 -0.00002 2.19022 A21 1.89117 0.00000 0.00000 0.00001 0.00001 1.89117 A22 2.26058 0.00001 0.00002 0.00002 0.00003 2.26061 A23 1.89763 -0.00000 0.00000 -0.00000 0.00000 1.89764 A24 2.12447 -0.00001 -0.00002 -0.00002 -0.00004 2.12443 A25 2.05296 0.00000 0.00001 0.00000 0.00001 2.05297 A26 2.12604 0.00000 0.00002 0.00001 0.00003 2.12607 A27 2.10419 -0.00000 -0.00003 -0.00001 -0.00004 2.10415 A28 2.11929 0.00000 0.00000 0.00001 0.00001 2.11931 A29 2.07799 -0.00000 -0.00001 -0.00001 -0.00002 2.07797 A30 2.08590 -0.00000 0.00001 -0.00000 0.00000 2.08590 A31 2.10545 -0.00000 -0.00001 -0.00001 -0.00001 2.10544 A32 2.08611 0.00000 0.00001 0.00000 0.00001 2.08612 A33 2.09160 0.00000 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0.00001 2.11931 A89 2.07799 -0.00000 -0.00001 -0.00001 -0.00002 2.07797 A90 2.08590 -0.00000 0.00001 -0.00000 0.00000 2.08590 A91 2.10545 -0.00000 -0.00001 -0.00001 -0.00001 2.10544 A92 2.08611 0.00000 0.00001 0.00000 0.00001 2.08612 A93 2.09160 0.00000 -0.00000 0.00001 0.00001 2.09161 A94 2.07716 0.00000 0.00000 -0.00000 -0.00000 2.07716 A95 2.10144 -0.00000 -0.00000 -0.00001 -0.00001 2.10143 A96 2.10456 0.00000 0.00000 0.00001 0.00001 2.10458 A97 3.16614 -0.00000 -0.00001 -0.00000 -0.00001 3.16613 A98 3.15246 0.00000 -0.00007 0.00017 0.00008 3.15254 A99 3.13177 0.00001 -0.00010 0.00024 0.00013 3.13190 A100 3.11693 0.00001 -0.00007 0.00017 0.00010 3.11703 D1 -0.02844 -0.00000 0.00001 -0.00002 -0.00002 -0.02846 D2 3.13709 -0.00000 -0.00000 -0.00001 -0.00001 3.13707 D3 3.11315 -0.00000 0.00001 -0.00002 -0.00002 3.11314 D4 -0.00450 -0.00000 -0.00000 -0.00001 -0.00001 -0.00452 D5 -0.02844 -0.00000 0.00001 -0.00002 -0.00002 -0.02846 D6 3.13709 -0.00000 -0.00000 -0.00001 -0.00001 3.13707 D7 3.11315 -0.00000 0.00001 -0.00002 -0.00002 3.11314 D8 -0.00450 -0.00000 -0.00000 -0.00001 -0.00001 -0.00452 D9 0.05723 0.00000 -0.00001 0.00005 0.00003 0.05726 D10 -3.04650 0.00000 0.00000 0.00014 0.00014 -3.04636 D11 -3.10855 0.00000 -0.00001 0.00004 0.00003 -3.10852 D12 0.07090 0.00000 0.00001 0.00013 0.00014 0.07104 D13 0.98072 -0.00000 -0.00013 -0.00004 -0.00017 0.98055 D14 -2.02744 -0.00000 -0.00016 -0.00006 -0.00023 -2.02766 D15 -2.13651 -0.00000 -0.00014 -0.00003 -0.00017 -2.13668 D16 1.13852 -0.00000 -0.00017 -0.00005 -0.00022 1.13830 D17 -0.02876 -0.00000 0.00001 -0.00002 -0.00002 -0.02878 D18 3.11283 -0.00000 0.00001 -0.00002 -0.00002 3.11282 D19 3.07589 -0.00000 -0.00001 -0.00011 -0.00012 3.07577 D20 -0.06571 -0.00000 -0.00001 -0.00011 -0.00012 -0.06583 D21 -0.02876 -0.00000 0.00001 -0.00002 -0.00002 -0.02878 D22 3.07589 -0.00000 -0.00001 -0.00011 -0.00012 3.07577 D23 3.11283 -0.00000 0.00001 -0.00002 -0.00002 3.11282 D24 -0.06571 -0.00000 -0.00001 -0.00011 -0.00012 -0.06583 D25 0.05723 0.00000 -0.00001 0.00005 0.00003 0.05726 D26 -3.10855 0.00000 -0.00001 0.00004 0.00003 -3.10852 D27 -3.04650 0.00000 0.00000 0.00014 0.00014 -3.04636 D28 0.07090 0.00000 0.00001 0.00013 0.00014 0.07104 D29 -2.02744 -0.00000 -0.00016 -0.00006 -0.00023 -2.02766 D30 0.98072 -0.00000 -0.00013 -0.00004 -0.00017 0.98055 D31 1.13852 -0.00000 -0.00017 -0.00005 -0.00022 1.13830 D32 -2.13651 -0.00000 -0.00014 -0.00003 -0.00017 -2.13668 D33 -0.06090 0.00000 0.00001 0.00003 0.00004 -0.06086 D34 3.04652 0.00000 0.00000 0.00003 0.00003 3.04655 D35 -3.08812 0.00000 -0.00001 0.00000 -0.00001 -3.08812 D36 0.01930 0.00000 -0.00002 0.00001 -0.00001 0.01929 D37 -3.05073 -0.00000 -0.00001 -0.00003 -0.00003 -3.05077 D38 0.12644 0.00000 0.00001 -0.00002 -0.00001 0.12643 D39 -0.02308 -0.00000 0.00002 -0.00001 0.00001 -0.02307 D40 -3.12909 0.00000 0.00004 -0.00000 0.00003 -3.12905 D41 3.12273 0.00000 -0.00003 0.00000 -0.00002 3.12271 D42 -0.01787 0.00000 -0.00003 -0.00000 -0.00003 -0.01790 D43 0.01919 -0.00000 -0.00001 0.00000 -0.00001 0.01918 D44 -3.12141 -0.00000 -0.00002 -0.00000 -0.00002 -3.12143 D45 -3.13180 -0.00000 0.00003 -0.00001 0.00002 -3.13179 D46 -0.00817 -0.00000 0.00001 -0.00000 0.00001 -0.00816 D47 -0.02120 -0.00000 0.00002 -0.00001 0.00001 -0.02119 D48 3.10243 0.00000 0.00001 -0.00000 0.00000 3.10243 D49 -0.00450 0.00000 0.00000 0.00001 0.00001 -0.00449 D50 3.13817 -0.00000 0.00000 -0.00001 -0.00001 3.13816 D51 3.13611 0.00000 0.00001 0.00001 0.00002 3.13613 D52 -0.00440 -0.00000 0.00001 -0.00000 0.00000 -0.00440 D53 -0.00829 -0.00000 0.00000 -0.00001 -0.00000 -0.00829 D54 3.13959 0.00000 0.00001 -0.00001 0.00000 3.13959 D55 3.13222 0.00000 0.00001 0.00001 0.00001 3.13223 D56 -0.00309 0.00000 0.00001 0.00001 0.00002 -0.00307 D57 0.00643 0.00000 -0.00000 -0.00000 -0.00000 0.00643 D58 -3.12828 -0.00000 -0.00001 0.00000 -0.00001 -3.12828 D59 -3.14146 -0.00000 -0.00001 0.00000 -0.00001 -3.14147 D60 0.00701 -0.00000 -0.00001 0.00000 -0.00001 0.00700 D61 0.00787 0.00000 -0.00001 0.00001 -0.00000 0.00787 D62 -3.11011 -0.00000 0.00001 -0.00000 0.00000 -3.11011 D63 -3.14059 0.00000 -0.00000 0.00001 0.00000 -3.14059 D64 0.02462 -0.00000 0.00001 -0.00000 0.00001 0.02463 D65 -0.00586 -0.00000 -0.00000 -0.00000 -0.00000 -0.00586 D66 3.12782 -0.00000 -0.00003 0.00000 -0.00003 3.12779 D67 3.11425 0.00000 -0.00002 0.00001 -0.00001 3.11424 D68 -0.03526 0.00000 -0.00005 0.00001 -0.00004 -0.03530 D69 0.01777 0.00000 -0.00001 0.00000 -0.00001 0.01777 D70 3.12703 0.00000 -0.00003 0.00000 -0.00002 3.12700 D71 -3.11721 0.00000 0.00002 0.00000 0.00002 -3.11719 D72 -0.00796 0.00000 0.00000 0.00000 0.00000 -0.00795 D73 -3.13317 0.00000 0.00003 0.00000 0.00003 -3.13314 D74 0.00600 0.00000 0.00003 0.00000 0.00004 0.00604 D75 -0.00028 -0.00000 -0.00000 0.00000 0.00000 -0.00028 D76 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D77 3.11239 -0.00000 -0.00002 -0.00001 -0.00003 3.11237 D78 -0.02646 -0.00000 -0.00002 -0.00002 -0.00004 -0.02650 D79 0.01042 -0.00000 -0.00000 -0.00000 -0.00000 0.01042 D80 -3.12843 -0.00000 -0.00000 -0.00001 -0.00001 -3.12844 D81 -0.00497 -0.00000 0.00000 -0.00000 -0.00000 -0.00497 D82 3.13967 0.00000 0.00000 -0.00000 0.00000 3.13967 D83 3.13391 0.00000 0.00000 0.00001 0.00001 3.13392 D84 -0.00463 0.00000 0.00001 0.00001 0.00001 -0.00462 D85 -0.00300 0.00000 -0.00000 0.00001 0.00000 -0.00299 D86 -3.14049 0.00000 0.00000 0.00001 0.00001 -3.14048 D87 3.13553 0.00000 -0.00000 0.00000 0.00000 3.13553 D88 -0.00196 0.00000 0.00000 0.00001 0.00001 -0.00195 D89 0.00561 -0.00000 0.00000 -0.00001 -0.00000 0.00561 D90 -3.13356 -0.00000 -0.00000 -0.00001 -0.00001 -3.13357 D91 -3.14010 -0.00000 -0.00000 -0.00001 -0.00001 -3.14011 D92 0.00391 -0.00000 -0.00000 -0.00001 -0.00001 0.00390 D93 0.12644 0.00000 0.00001 -0.00002 -0.00001 0.12643 D94 -3.05073 -0.00000 -0.00001 -0.00003 -0.00003 -3.05077 D95 -3.12909 0.00000 0.00004 -0.00000 0.00003 -3.12905 D96 -0.02308 -0.00000 0.00002 -0.00001 0.00001 -0.02307 D97 3.04652 0.00000 0.00000 0.00003 0.00003 3.04655 D98 -0.06090 0.00000 0.00001 0.00003 0.00004 -0.06086 D99 0.01930 0.00000 -0.00002 0.00001 -0.00001 0.01929 D100 -3.08812 0.00000 -0.00001 0.00000 -0.00001 -3.08812 D101 3.11239 -0.00000 -0.00002 -0.00001 -0.00003 3.11237 D102 -0.02646 -0.00000 -0.00002 -0.00002 -0.00004 -0.02650 D103 0.01042 -0.00000 -0.00000 -0.00000 -0.00000 0.01042 D104 -3.12843 -0.00000 -0.00000 -0.00001 -0.00001 -3.12844 D105 -3.11721 0.00000 0.00002 0.00000 0.00002 -3.11719 D106 0.01777 0.00000 -0.00001 0.00000 -0.00001 0.01777 D107 -0.00796 0.00000 0.00000 0.00000 0.00000 -0.00795 D108 3.12703 0.00000 -0.00003 0.00000 -0.00002 3.12700 D109 -0.00497 -0.00000 0.00000 -0.00000 -0.00000 -0.00497 D110 3.13967 0.00000 0.00000 -0.00000 0.00000 3.13967 D111 3.13391 0.00000 0.00000 0.00001 0.00001 3.13392 D112 -0.00463 0.00000 0.00001 0.00001 0.00001 -0.00462 D113 -0.00300 0.00000 -0.00000 0.00001 0.00000 -0.00299 D114 -3.14049 0.00000 0.00000 0.00001 0.00001 -3.14048 D115 3.13553 0.00000 -0.00000 0.00000 0.00000 3.13553 D116 -0.00196 0.00000 0.00000 0.00001 0.00001 -0.00195 D117 0.00561 -0.00000 0.00000 -0.00001 -0.00000 0.00561 D118 -3.13356 -0.00000 -0.00000 -0.00001 -0.00001 -3.13357 D119 -3.14010 -0.00000 -0.00000 -0.00001 -0.00001 -3.14011 D120 0.00391 -0.00000 -0.00000 -0.00001 -0.00001 0.00390 D121 -0.00028 0.00000 -0.00000 0.00000 0.00000 -0.00028 D122 -3.13317 0.00000 0.00003 0.00000 0.00003 -3.13314 D123 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D124 0.00600 0.00000 0.00003 0.00000 0.00004 0.00604 D125 -0.00586 -0.00000 -0.00000 -0.00000 -0.00000 -0.00586 D126 3.11425 0.00000 -0.00002 0.00001 -0.00001 3.11424 D127 3.12782 -0.00000 -0.00003 -0.00000 -0.00003 3.12779 D128 -0.03526 0.00000 -0.00005 0.00001 -0.00004 -0.03530 D129 -0.00817 -0.00000 0.00001 -0.00000 0.00001 -0.00816 D130 3.10243 0.00000 0.00001 -0.00000 0.00000 3.10243 D131 -3.13180 -0.00000 0.00003 -0.00001 0.00002 -3.13179 D132 -0.02120 -0.00000 0.00002 -0.00001 0.00001 -0.02119 D133 -3.11011 -0.00000 0.00001 -0.00000 0.00000 -3.11011 D134 0.02462 -0.00000 0.00001 -0.00000 0.00001 0.02463 D135 0.00787 0.00000 -0.00001 0.00001 -0.00000 0.00787 D136 -3.14059 0.00000 -0.00000 0.00001 0.00000 -3.14059 D137 3.12273 0.00000 -0.00003 0.00000 -0.00002 3.12271 D138 -0.01787 0.00000 -0.00003 -0.00000 -0.00003 -0.01790 D139 0.01919 -0.00000 -0.00001 0.00000 -0.00001 0.01918 D140 -3.12141 -0.00000 -0.00002 -0.00000 -0.00002 -3.12143 D141 -0.00450 0.00000 0.00000 0.00001 0.00001 -0.00449 D142 3.13817 -0.00000 0.00000 -0.00001 -0.00001 3.13816 D143 3.13611 0.00000 0.00001 0.00001 0.00002 3.13613 D144 -0.00440 -0.00000 0.00001 -0.00000 0.00000 -0.00440 D145 -0.00829 -0.00000 0.00000 -0.00001 -0.00000 -0.00829 D146 3.13959 0.00000 0.00001 -0.00001 0.00000 3.13959 D147 3.13222 0.00000 0.00001 0.00001 0.00001 3.13223 D148 -0.00309 0.00000 0.00001 0.00001 0.00002 -0.00307 D149 0.00643 0.00000 -0.00000 -0.00000 -0.00000 0.00643 D150 -3.12828 -0.00000 -0.00001 0.00000 -0.00001 -3.12828 D151 -3.14146 -0.00000 -0.00001 0.00000 -0.00001 -3.14147 D152 0.00701 -0.00000 -0.00001 0.00000 -0.00001 0.00700 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001372 0.001800 YES RMS Displacement 0.000351 0.001200 YES Predicted change in Energy=-6.294947D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3902 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3902 -DE/DX = 0.0 ! ! R3 R(1,54) 1.0815 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4098 -DE/DX = 0.0 ! ! R5 R(2,33) 1.4092 -DE/DX = 0.0 ! ! R6 R(3,4) 1.393 -DE/DX = 0.0 ! ! R7 R(3,31) 1.4285 -DE/DX = 0.0 ! ! R8 R(4,5) 1.393 -DE/DX = 0.0 ! ! R9 R(4,30) 1.0815 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4098 -DE/DX = 0.0 ! ! R11 R(5,28) 1.4285 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4092 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4041 -DE/DX = 0.0 ! ! R14 R(7,15) 1.4025 -DE/DX = 0.0 ! ! R15 R(8,9) 1.3923 -DE/DX = 0.0 ! ! R16 R(8,13) 1.4126 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3901 -DE/DX = 0.0 ! ! R18 R(9,27) 1.0824 -DE/DX = 0.0 ! ! R19 R(10,11) 1.4017 -DE/DX = 0.0 ! ! R20 R(10,26) 1.0837 -DE/DX = 0.0 ! ! R21 R(11,12) 1.3884 -DE/DX = 0.0 ! ! R22 R(11,25) 1.0835 -DE/DX = 0.0 ! ! R23 R(12,13) 1.3963 -DE/DX = 0.0 ! ! R24 R(12,24) 1.0838 -DE/DX = 0.0 ! ! R25 R(13,14) 1.4472 -DE/DX = 0.0 ! ! R26 R(14,15) 1.4125 -DE/DX = 0.0 ! ! R27 R(14,19) 1.3964 -DE/DX = 0.0 ! ! R28 R(15,16) 1.3926 -DE/DX = 0.0 ! ! R29 R(16,17) 1.39 -DE/DX = 0.0 ! ! R30 R(16,23) 1.0824 -DE/DX = 0.0 ! ! R31 R(17,18) 1.402 -DE/DX = 0.0 ! ! R32 R(17,22) 1.0837 -DE/DX = 0.0 ! ! R33 R(18,19) 1.3885 -DE/DX = 0.0 ! ! R34 R(18,21) 1.0835 -DE/DX = 0.0 ! ! R35 R(19,20) 1.0838 -DE/DX = 0.0 ! ! R36 R(28,29) 1.1524 -DE/DX = 0.0 ! ! R37 R(31,32) 1.1524 -DE/DX = 0.0 ! ! R38 R(33,34) 1.4025 -DE/DX = 0.0 ! ! R39 R(33,41) 1.4041 -DE/DX = 0.0 ! ! R40 R(34,35) 1.3926 -DE/DX = 0.0 ! ! R41 R(34,39) 1.4125 -DE/DX = 0.0 ! ! R42 R(35,36) 1.39 -DE/DX = 0.0 ! ! R43 R(35,53) 1.0824 -DE/DX = 0.0 ! ! R44 R(36,37) 1.402 -DE/DX = 0.0 ! ! R45 R(36,52) 1.0837 -DE/DX = 0.0 ! ! R46 R(37,38) 1.3885 -DE/DX = 0.0 ! ! R47 R(37,51) 1.0835 -DE/DX = 0.0 ! ! R48 R(38,39) 1.3964 -DE/DX = 0.0 ! ! R49 R(38,50) 1.0838 -DE/DX = 0.0 ! ! R50 R(39,40) 1.4472 -DE/DX = 0.0 ! ! R51 R(40,41) 1.4126 -DE/DX = 0.0 ! ! R52 R(40,45) 1.3963 -DE/DX = 0.0 ! ! R53 R(41,42) 1.3923 -DE/DX = 0.0 ! ! R54 R(42,43) 1.3901 -DE/DX = 0.0 ! ! R55 R(42,49) 1.0824 -DE/DX = 0.0 ! ! R56 R(43,44) 1.4017 -DE/DX = 0.0 ! ! R57 R(43,48) 1.0837 -DE/DX = 0.0 ! ! R58 R(44,45) 1.3884 -DE/DX = 0.0 ! ! R59 R(44,47) 1.0835 -DE/DX = 0.0 ! ! R60 R(45,46) 1.0838 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.3035 -DE/DX = 0.0 ! ! A2 A(2,1,54) 119.3483 -DE/DX = 0.0 ! ! A3 A(6,1,54) 119.3483 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.1673 -DE/DX = 0.0 ! ! A5 A(1,2,33) 119.8965 -DE/DX = 0.0 ! ! A6 A(3,2,33) 120.9217 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.9836 -DE/DX = 0.0 ! ! A8 A(2,3,31) 121.2007 -DE/DX = 0.0 ! ! A9 A(4,3,31) 118.7811 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.2718 -DE/DX = 0.0 ! ! A11 A(3,4,30) 119.8641 -DE/DX = 0.0 ! ! A12 A(5,4,30) 119.8641 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.9836 -DE/DX = 0.0 ! ! A14 A(4,5,28) 118.7811 -DE/DX = 0.0 ! ! A15 A(6,5,28) 121.2007 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.1673 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.8965 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.9217 -DE/DX = 0.0 ! ! A19 A(6,7,8) 125.7975 -DE/DX = 0.0 ! ! A20 A(6,7,15) 125.4919 -DE/DX = 0.0 ! ! A21 A(8,7,15) 108.3558 -DE/DX = 0.0 ! ! A22 A(7,8,9) 129.5216 -DE/DX = 0.0 ! ! A23 A(7,8,13) 108.7264 -DE/DX = 0.0 ! ! A24 A(9,8,13) 121.7232 -DE/DX = 0.0 ! ! A25 A(8,9,10) 117.6257 -DE/DX = 0.0 ! ! A26 A(8,9,27) 121.8131 -DE/DX = 0.0 ! ! A27 A(10,9,27) 120.5611 -DE/DX = 0.0 ! ! A28 A(9,10,11) 121.4266 -DE/DX = 0.0 ! ! A29 A(9,10,26) 119.0601 -DE/DX = 0.0 ! ! A30 A(11,10,26) 119.5133 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.6335 -DE/DX = 0.0 ! ! A32 A(10,11,25) 119.5256 -DE/DX = 0.0 ! ! A33 A(12,11,25) 119.84 -DE/DX = 0.0 ! ! A34 A(11,12,13) 119.0124 -DE/DX = 0.0 ! ! A35 A(11,12,24) 120.5825 -DE/DX = 0.0 ! ! A36 A(13,12,24) 120.4039 -DE/DX = 0.0 ! ! A37 A(8,13,12) 119.5673 -DE/DX = 0.0 ! ! A38 A(8,13,14) 107.0688 -DE/DX = 0.0 ! ! A39 A(12,13,14) 133.3533 -DE/DX = 0.0 ! ! A40 A(13,14,15) 107.0388 -DE/DX = 0.0 ! ! A41 A(13,14,19) 133.3947 -DE/DX = 0.0 ! ! A42 A(15,14,19) 119.5651 -DE/DX = 0.0 ! ! A43 A(7,15,14) 108.7941 -DE/DX = 0.0 ! ! A44 A(7,15,16) 129.4097 -DE/DX = 0.0 ! ! A45 A(14,15,16) 121.765 -DE/DX = 0.0 ! ! A46 A(15,16,17) 117.5921 -DE/DX = 0.0 ! ! A47 A(15,16,23) 121.7037 -DE/DX = 0.0 ! ! A48 A(17,16,23) 120.704 -DE/DX = 0.0 ! ! A49 A(16,17,18) 121.4241 -DE/DX = 0.0 ! ! A50 A(16,17,22) 119.0739 -DE/DX = 0.0 ! ! A51 A(18,17,22) 119.5018 -DE/DX = 0.0 ! ! A52 A(17,18,19) 120.6593 -DE/DX = 0.0 ! ! A53 A(17,18,21) 119.5202 -DE/DX = 0.0 ! ! A54 A(19,18,21) 119.8201 -DE/DX = 0.0 ! ! A55 A(14,19,18) 118.9916 -DE/DX = 0.0 ! ! A56 A(14,19,20) 120.4329 -DE/DX = 0.0 ! ! A57 A(18,19,20) 120.5754 -DE/DX = 0.0 ! ! A58 A(2,33,34) 125.4919 -DE/DX = 0.0 ! ! A59 A(2,33,41) 125.7975 -DE/DX = 0.0 ! ! A60 A(34,33,41) 108.3558 -DE/DX = 0.0 ! ! A61 A(33,34,35) 129.4097 -DE/DX = 0.0 ! ! A62 A(33,34,39) 108.7941 -DE/DX = 0.0 ! ! A63 A(35,34,39) 121.765 -DE/DX = 0.0 ! ! A64 A(34,35,36) 117.5921 -DE/DX = 0.0 ! ! A65 A(34,35,53) 121.7037 -DE/DX = 0.0 ! ! A66 A(36,35,53) 120.704 -DE/DX = 0.0 ! ! A67 A(35,36,37) 121.4241 -DE/DX = 0.0 ! ! A68 A(35,36,52) 119.0739 -DE/DX = 0.0 ! ! A69 A(37,36,52) 119.5018 -DE/DX = 0.0 ! ! A70 A(36,37,38) 120.6593 -DE/DX = 0.0 ! ! A71 A(36,37,51) 119.5202 -DE/DX = 0.0 ! ! A72 A(38,37,51) 119.8201 -DE/DX = 0.0 ! ! A73 A(37,38,39) 118.9916 -DE/DX = 0.0 ! ! A74 A(37,38,50) 120.5754 -DE/DX = 0.0 ! ! A75 A(39,38,50) 120.4329 -DE/DX = 0.0 ! ! A76 A(34,39,38) 119.5651 -DE/DX = 0.0 ! ! A77 A(34,39,40) 107.0388 -DE/DX = 0.0 ! ! A78 A(38,39,40) 133.3947 -DE/DX = 0.0 ! ! A79 A(39,40,41) 107.0688 -DE/DX = 0.0 ! ! A80 A(39,40,45) 133.3533 -DE/DX = 0.0 ! ! A81 A(41,40,45) 119.5673 -DE/DX = 0.0 ! ! A82 A(33,41,40) 108.7264 -DE/DX = 0.0 ! ! A83 A(33,41,42) 129.5216 -DE/DX = 0.0 ! ! A84 A(40,41,42) 121.7232 -DE/DX = 0.0 ! ! A85 A(41,42,43) 117.6257 -DE/DX = 0.0 ! ! A86 A(41,42,49) 121.8131 -DE/DX = 0.0 ! ! A87 A(43,42,49) 120.5611 -DE/DX = 0.0 ! ! A88 A(42,43,44) 121.4266 -DE/DX = 0.0 ! ! A89 A(42,43,48) 119.0601 -DE/DX = 0.0 ! ! A90 A(44,43,48) 119.5133 -DE/DX = 0.0 ! ! A91 A(43,44,45) 120.6335 -DE/DX = 0.0 ! ! A92 A(43,44,47) 119.5256 -DE/DX = 0.0 ! ! A93 A(45,44,47) 119.84 -DE/DX = 0.0 ! ! A94 A(40,45,44) 119.0124 -DE/DX = 0.0 ! ! A95 A(40,45,46) 120.4039 -DE/DX = 0.0 ! ! A96 A(44,45,46) 120.5825 -DE/DX = 0.0 ! ! A97 L(5,28,29,8,-1) 181.4064 -DE/DX = 0.0 ! ! A98 L(3,31,32,37,-1) 180.6224 -DE/DX = 0.0 ! ! A99 L(5,28,29,8,-2) 179.4371 -DE/DX = 0.0 ! ! A100 L(3,31,32,37,-2) 178.5871 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.6296 -DE/DX = 0.0 ! ! D2 D(6,1,2,33) 179.7419 -DE/DX = 0.0 ! ! D3 D(54,1,2,3) 178.3704 -DE/DX = 0.0 ! ! D4 D(54,1,2,33) -0.2581 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.6296 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.7419 -DE/DX = 0.0 ! ! D7 D(54,1,6,5) 178.3704 -DE/DX = 0.0 ! ! D8 D(54,1,6,7) -0.2581 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 3.2791 -DE/DX = 0.0 ! ! D10 D(1,2,3,31) -174.5517 -DE/DX = 0.0 ! ! D11 D(33,2,3,4) -178.1068 -DE/DX = 0.0 ! ! D12 D(33,2,3,31) 4.0623 -DE/DX = 0.0 ! ! D13 D(1,2,33,34) 56.1913 -DE/DX = 0.0 ! ! D14 D(1,2,33,41) -116.1637 -DE/DX = 0.0 ! ! D15 D(3,2,33,34) -122.4128 -DE/DX = 0.0 ! ! D16 D(3,2,33,41) 65.2323 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -1.6478 -DE/DX = 0.0 ! ! D18 D(2,3,4,30) 178.3522 -DE/DX = 0.0 ! ! D19 D(31,3,4,5) 176.2353 -DE/DX = 0.0 ! ! D20 D(31,3,4,30) -3.7647 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.6478 -DE/DX = 0.0 ! ! D22 D(3,4,5,28) 176.2353 -DE/DX = 0.0 ! ! D23 D(30,4,5,6) 178.3522 -DE/DX = 0.0 ! ! D24 D(30,4,5,28) -3.7647 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 3.2791 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -178.1068 -DE/DX = 0.0 ! ! D27 D(28,5,6,1) -174.5517 -DE/DX = 0.0 ! ! D28 D(28,5,6,7) 4.0623 -DE/DX = 0.0 ! ! D29 D(1,6,7,8) -116.1637 -DE/DX = 0.0 ! ! D30 D(1,6,7,15) 56.1913 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) 65.2323 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) -122.4128 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) -3.4892 -DE/DX = 0.0 ! ! D34 D(6,7,8,13) 174.5529 -DE/DX = 0.0 ! ! D35 D(15,7,8,9) -176.936 -DE/DX = 0.0 ! ! D36 D(15,7,8,13) 1.106 -DE/DX = 0.0 ! ! D37 D(6,7,15,14) -174.7942 -DE/DX = 0.0 ! ! D38 D(6,7,15,16) 7.2446 -DE/DX = 0.0 ! ! D39 D(8,7,15,14) -1.3222 -DE/DX = 0.0 ! ! D40 D(8,7,15,16) -179.2834 -DE/DX = 0.0 ! ! D41 D(7,8,9,10) 178.9193 -DE/DX = 0.0 ! ! D42 D(7,8,9,27) -1.0238 -DE/DX = 0.0 ! ! D43 D(13,8,9,10) 1.0994 -DE/DX = 0.0 ! ! D44 D(13,8,9,27) -178.8436 -DE/DX = 0.0 ! ! D45 D(7,8,13,12) -179.4392 -DE/DX = 0.0 ! ! D46 D(7,8,13,14) -0.4683 -DE/DX = 0.0 ! ! D47 D(9,8,13,12) -1.2147 -DE/DX = 0.0 ! ! D48 D(9,8,13,14) 177.7561 -DE/DX = 0.0 ! ! D49 D(8,9,10,11) -0.258 -DE/DX = 0.0 ! ! D50 D(8,9,10,26) 179.8039 -DE/DX = 0.0 ! ! D51 D(27,9,10,11) 179.6858 -DE/DX = 0.0 ! ! D52 D(27,9,10,26) -0.2523 -DE/DX = 0.0 ! ! D53 D(9,10,11,12) -0.4748 -DE/DX = 0.0 ! ! D54 D(9,10,11,25) 179.8854 -DE/DX = 0.0 ! ! D55 D(26,10,11,12) 179.463 -DE/DX = 0.0 ! ! D56 D(26,10,11,25) -0.1769 -DE/DX = 0.0 ! ! D57 D(10,11,12,13) 0.3686 -DE/DX = 0.0 ! ! D58 D(10,11,12,24) -179.2372 -DE/DX = 0.0 ! ! D59 D(25,11,12,13) -179.9926 -DE/DX = 0.0 ! ! D60 D(25,11,12,24) 0.4015 -DE/DX = 0.0 ! ! D61 D(11,12,13,8) 0.4508 -DE/DX = 0.0 ! ! D62 D(11,12,13,14) -178.1962 -DE/DX = 0.0 ! ! D63 D(24,12,13,8) -179.9426 -DE/DX = 0.0 ! ! D64 D(24,12,13,14) 1.4104 -DE/DX = 0.0 ! ! D65 D(8,13,14,15) -0.3358 -DE/DX = 0.0 ! ! D66 D(8,13,14,19) 179.2109 -DE/DX = 0.0 ! ! D67 D(12,13,14,15) 178.4332 -DE/DX = 0.0 ! ! D68 D(12,13,14,19) -2.0201 -DE/DX = 0.0 ! ! D69 D(13,14,15,7) 1.0182 -DE/DX = 0.0 ! ! D70 D(13,14,15,16) 179.1655 -DE/DX = 0.0 ! ! D71 D(19,14,15,7) -178.6031 -DE/DX = 0.0 ! ! D72 D(19,14,15,16) -0.4558 -DE/DX = 0.0 ! ! D73 D(13,14,19,18) -179.5176 -DE/DX = 0.0 ! ! D74 D(13,14,19,20) 0.3439 -DE/DX = 0.0 ! ! D75 D(15,14,19,18) -0.0159 -DE/DX = 0.0 ! ! D76 D(15,14,19,20) 179.8456 -DE/DX = 0.0 ! ! D77 D(7,15,16,17) 178.3269 -DE/DX = 0.0 ! ! D78 D(7,15,16,23) -1.516 -DE/DX = 0.0 ! ! D79 D(14,15,16,17) 0.5972 -DE/DX = 0.0 ! ! D80 D(14,15,16,23) -179.2457 -DE/DX = 0.0 ! ! D81 D(15,16,17,18) -0.2848 -DE/DX = 0.0 ! ! D82 D(15,16,17,22) 179.8899 -DE/DX = 0.0 ! ! D83 D(23,16,17,18) 179.5598 -DE/DX = 0.0 ! ! D84 D(23,16,17,22) -0.2655 -DE/DX = 0.0 ! ! D85 D(16,17,18,19) -0.1718 -DE/DX = 0.0 ! ! D86 D(16,17,18,21) -179.9366 -DE/DX = 0.0 ! ! D87 D(22,17,18,19) 179.6528 -DE/DX = 0.0 ! ! D88 D(22,17,18,21) -0.1121 -DE/DX = 0.0 ! ! D89 D(17,18,19,14) 0.3214 -DE/DX = 0.0 ! ! D90 D(17,18,19,20) -179.5399 -DE/DX = 0.0 ! ! D91 D(21,18,19,14) -179.9144 -DE/DX = 0.0 ! ! D92 D(21,18,19,20) 0.2243 -DE/DX = 0.0 ! ! D93 D(2,33,34,35) 7.2446 -DE/DX = 0.0 ! ! D94 D(2,33,34,39) -174.7942 -DE/DX = 0.0 ! ! D95 D(41,33,34,35) -179.2834 -DE/DX = 0.0 ! ! D96 D(41,33,34,39) -1.3222 -DE/DX = 0.0 ! ! D97 D(2,33,41,40) 174.5529 -DE/DX = 0.0 ! ! D98 D(2,33,41,42) -3.4892 -DE/DX = 0.0 ! ! D99 D(34,33,41,40) 1.106 -DE/DX = 0.0 ! ! D100 D(34,33,41,42) -176.936 -DE/DX = 0.0 ! ! D101 D(33,34,35,36) 178.3269 -DE/DX = 0.0 ! ! D102 D(33,34,35,53) -1.516 -DE/DX = 0.0 ! ! D103 D(39,34,35,36) 0.5972 -DE/DX = 0.0 ! ! D104 D(39,34,35,53) -179.2457 -DE/DX = 0.0 ! ! D105 D(33,34,39,38) -178.6031 -DE/DX = 0.0 ! ! D106 D(33,34,39,40) 1.0182 -DE/DX = 0.0 ! ! D107 D(35,34,39,38) -0.4558 -DE/DX = 0.0 ! ! D108 D(35,34,39,40) 179.1655 -DE/DX = 0.0 ! ! D109 D(34,35,36,37) -0.2848 -DE/DX = 0.0 ! ! D110 D(34,35,36,52) 179.8899 -DE/DX = 0.0 ! ! D111 D(53,35,36,37) 179.5598 -DE/DX = 0.0 ! ! D112 D(53,35,36,52) -0.2655 -DE/DX = 0.0 ! ! D113 D(35,36,37,38) -0.1718 -DE/DX = 0.0 ! ! D114 D(35,36,37,51) -179.9366 -DE/DX = 0.0 ! ! D115 D(52,36,37,38) 179.6528 -DE/DX = 0.0 ! ! D116 D(52,36,37,51) -0.1121 -DE/DX = 0.0 ! ! D117 D(36,37,38,39) 0.3214 -DE/DX = 0.0 ! ! D118 D(36,37,38,50) -179.5399 -DE/DX = 0.0 ! ! D119 D(51,37,38,39) -179.9144 -DE/DX = 0.0 ! ! D120 D(51,37,38,50) 0.2243 -DE/DX = 0.0 ! ! D121 D(37,38,39,34) -0.0159 -DE/DX = 0.0 ! ! D122 D(37,38,39,40) -179.5176 -DE/DX = 0.0 ! ! D123 D(50,38,39,34) 179.8456 -DE/DX = 0.0 ! ! D124 D(50,38,39,40) 0.3439 -DE/DX = 0.0 ! ! D125 D(34,39,40,41) -0.3358 -DE/DX = 0.0 ! ! D126 D(34,39,40,45) 178.4332 -DE/DX = 0.0 ! ! D127 D(38,39,40,41) 179.2109 -DE/DX = 0.0 ! ! D128 D(38,39,40,45) -2.0201 -DE/DX = 0.0 ! ! D129 D(39,40,41,33) -0.4683 -DE/DX = 0.0 ! ! D130 D(39,40,41,42) 177.7561 -DE/DX = 0.0 ! ! D131 D(45,40,41,33) -179.4392 -DE/DX = 0.0 ! ! D132 D(45,40,41,42) -1.2147 -DE/DX = 0.0 ! ! D133 D(39,40,45,44) -178.1962 -DE/DX = 0.0 ! ! D134 D(39,40,45,46) 1.4104 -DE/DX = 0.0 ! ! D135 D(41,40,45,44) 0.4508 -DE/DX = 0.0 ! ! D136 D(41,40,45,46) -179.9426 -DE/DX = 0.0 ! ! D137 D(33,41,42,43) 178.9193 -DE/DX = 0.0 ! ! D138 D(33,41,42,49) -1.0238 -DE/DX = 0.0 ! ! D139 D(40,41,42,43) 1.0994 -DE/DX = 0.0 ! ! D140 D(40,41,42,49) -178.8436 -DE/DX = 0.0 ! ! D141 D(41,42,43,44) -0.258 -DE/DX = 0.0 ! ! D142 D(41,42,43,48) 179.8039 -DE/DX = 0.0 ! ! D143 D(49,42,43,44) 179.6858 -DE/DX = 0.0 ! ! D144 D(49,42,43,48) -0.2523 -DE/DX = 0.0 ! ! D145 D(42,43,44,45) -0.4748 -DE/DX = 0.0 ! ! D146 D(42,43,44,47) 179.8854 -DE/DX = 0.0 ! ! D147 D(48,43,44,45) 179.463 -DE/DX = 0.0 ! ! D148 D(48,43,44,47) -0.1769 -DE/DX = 0.0 ! ! D149 D(43,44,45,40) 0.3686 -DE/DX = 0.0 ! ! D150 D(43,44,45,46) -179.2372 -DE/DX = 0.0 ! ! D151 D(47,44,45,40) -179.9926 -DE/DX = 0.0 ! ! D152 D(47,44,45,46) 0.4015 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C32H18N4 Framework group C2[C2(HCCH),X(C30H16N4)] Deg. of freedom 77 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.181212 2 6 0 0.196857 -1.195646 0.862554 3 6 0 0.230716 -1.185807 2.271912 4 6 0 0.000000 0.000000 2.965560 5 6 0 -0.230716 1.185807 2.271912 6 6 0 -0.196857 1.195646 0.862554 7 7 0 -0.388158 2.391423 0.141960 8 6 0 0.466443 3.505359 0.157530 9 6 0 1.622246 3.725032 0.902097 10 6 0 2.298384 4.923416 0.704301 11 6 0 1.840618 5.877798 -0.214557 12 6 0 0.695659 5.645383 -0.964763 13 6 0 0.000000 4.448033 -0.785466 14 6 0 -1.177782 3.880775 -1.406268 15 6 0 -1.381073 2.609956 -0.824203 16 6 0 -2.451972 1.798610 -1.190592 17 6 0 -3.317890 2.277350 -2.166917 18 6 0 -3.128027 3.533414 -2.760107 19 6 0 -2.063452 4.340959 -2.382811 20 1 0 -1.922220 5.314868 -2.836964 21 1 0 -3.822599 3.876582 -3.517544 22 1 0 -4.158368 1.664842 -2.471581 23 1 0 -2.613642 0.829991 -0.735260 24 1 0 0.349324 6.378585 -1.683879 25 1 0 2.390714 6.802370 -0.342795 26 1 0 3.199036 5.119880 1.274026 27 1 0 1.991072 2.995666 1.611708 28 6 0 -0.544130 2.366216 3.012871 29 7 0 -0.814724 3.301869 3.628767 30 1 0 0.000000 0.000000 4.047062 31 6 0 0.544130 -2.366216 3.012871 32 7 0 0.814724 -3.301869 3.628767 33 7 0 0.388158 -2.391423 0.141960 34 6 0 1.381073 -2.609956 -0.824203 35 6 0 2.451972 -1.798610 -1.190592 36 6 0 3.317890 -2.277350 -2.166917 37 6 0 3.128027 -3.533414 -2.760107 38 6 0 2.063452 -4.340959 -2.382811 39 6 0 1.177782 -3.880775 -1.406268 40 6 0 -0.000000 -4.448033 -0.785466 41 6 0 -0.466443 -3.505359 0.157530 42 6 0 -1.622246 -3.725032 0.902097 43 6 0 -2.298384 -4.923416 0.704301 44 6 0 -1.840618 -5.877798 -0.214557 45 6 0 -0.695659 -5.645383 -0.964763 46 1 0 -0.349324 -6.378585 -1.683879 47 1 0 -2.390714 -6.802370 -0.342795 48 1 0 -3.199036 -5.119880 1.274026 49 1 0 -1.991072 -2.995666 1.611708 50 1 0 1.922220 -5.314868 -2.836964 51 1 0 3.822599 -3.876582 -3.517544 52 1 0 4.158368 -1.664842 -2.471581 53 1 0 2.613642 -0.829991 -0.735260 54 1 0 -0.000000 -0.000000 -0.900269 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1822257 0.0718220 0.0691877 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (B) (A) (A) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.37914 -14.37914 -14.33319 -14.33318 -10.26547 Alpha occ. eigenvalues -- -10.26546 -10.24374 -10.24374 -10.23521 -10.23521 Alpha occ. eigenvalues -- -10.22717 -10.22234 -10.22234 -10.22198 -10.22197 Alpha occ. eigenvalues -- -10.21048 -10.18442 -10.18442 -10.18401 -10.18401 Alpha occ. eigenvalues -- -10.17979 -10.17979 -10.17977 -10.17977 -10.17853 Alpha occ. eigenvalues -- -10.17853 -10.17837 -10.17837 -10.17682 -10.17682 Alpha occ. eigenvalues -- -10.17666 -10.17666 -10.17140 -10.17140 -10.17109 Alpha occ. eigenvalues -- -10.17109 -1.01487 -1.01081 -0.94008 -0.93561 Alpha occ. eigenvalues -- -0.91074 -0.87343 -0.85971 -0.85890 -0.85871 Alpha occ. eigenvalues -- -0.82078 -0.81189 -0.78553 -0.78319 -0.76235 Alpha occ. eigenvalues -- -0.76214 -0.74714 -0.73965 -0.72808 -0.72804 Alpha occ. eigenvalues -- -0.68780 -0.68327 -0.64984 -0.64013 -0.62184 Alpha occ. eigenvalues -- -0.61880 -0.61363 -0.61110 -0.59294 -0.58595 Alpha occ. eigenvalues -- -0.58500 -0.55525 -0.54454 -0.54096 -0.52565 Alpha occ. eigenvalues -- -0.52319 -0.51418 -0.51310 -0.48577 -0.47664 Alpha occ. eigenvalues -- -0.46870 -0.46465 -0.46268 -0.46216 -0.45259 Alpha occ. eigenvalues -- -0.45199 -0.44499 -0.44163 -0.44060 -0.43541 Alpha occ. eigenvalues -- -0.43529 -0.43271 -0.42678 -0.42646 -0.42302 Alpha occ. eigenvalues -- -0.41711 -0.39773 -0.39658 -0.39499 -0.37596 Alpha occ. eigenvalues -- -0.37408 -0.37357 -0.37320 -0.37097 -0.36941 Alpha occ. eigenvalues -- -0.36427 -0.36414 -0.35987 -0.35077 -0.34864 Alpha occ. eigenvalues -- -0.34798 -0.34621 -0.34453 -0.33757 -0.29702 Alpha occ. eigenvalues -- -0.29599 -0.29313 -0.28661 -0.26684 -0.26679 Alpha occ. eigenvalues -- -0.22911 -0.22911 -0.22197 -0.21799 Alpha virt. eigenvalues -- -0.08926 -0.06957 -0.04684 -0.04681 -0.01350 Alpha virt. eigenvalues -- -0.01341 -0.00315 -0.00209 -0.00065 0.00387 Alpha virt. eigenvalues -- 0.00857 0.01334 0.01359 0.01371 0.01761 Alpha virt. eigenvalues -- 0.01799 0.02079 0.02270 0.02625 0.02800 Alpha virt. eigenvalues -- 0.03158 0.03253 0.03607 0.04195 0.04240 Alpha virt. eigenvalues -- 0.04591 0.04907 0.05414 0.05778 0.05822 Alpha virt. eigenvalues -- 0.05981 0.06552 0.06660 0.06682 0.07211 Alpha virt. eigenvalues -- 0.07262 0.07574 0.07890 0.08126 0.08436 Alpha virt. eigenvalues -- 0.08752 0.09231 0.09393 0.09741 0.09752 Alpha virt. eigenvalues -- 0.10076 0.10252 0.10623 0.10750 0.11308 Alpha virt. eigenvalues -- 0.11332 0.11791 0.12296 0.12340 0.12568 Alpha virt. eigenvalues -- 0.12569 0.12938 0.13044 0.13057 0.13238 Alpha virt. eigenvalues -- 0.13780 0.14133 0.14188 0.14502 0.14638 Alpha virt. eigenvalues -- 0.14826 0.15055 0.15581 0.15750 0.15792 Alpha virt. eigenvalues -- 0.15818 0.15901 0.16012 0.16345 0.16562 Alpha virt. eigenvalues -- 0.16650 0.16731 0.16966 0.17038 0.17630 Alpha virt. eigenvalues -- 0.17645 0.17924 0.18073 0.18216 0.18358 Alpha virt. eigenvalues -- 0.18622 0.18633 0.18844 0.19026 0.19326 Alpha virt. eigenvalues -- 0.19380 0.19588 0.19924 0.20334 0.20381 Alpha virt. eigenvalues -- 0.20438 0.20570 0.20640 0.20819 0.21279 Alpha virt. eigenvalues -- 0.21310 0.21567 0.21936 0.22261 0.22426 Alpha virt. eigenvalues -- 0.22464 0.22870 0.22908 0.23101 0.23381 Alpha virt. eigenvalues -- 0.23841 0.23950 0.24070 0.24215 0.24272 Alpha virt. eigenvalues -- 0.24302 0.24502 0.24790 0.24839 0.25014 Alpha virt. eigenvalues -- 0.25343 0.25422 0.25552 0.25703 0.25987 Alpha virt. eigenvalues -- 0.26041 0.26375 0.26456 0.26528 0.26637 Alpha virt. eigenvalues -- 0.26717 0.27129 0.27288 0.27681 0.27864 Alpha virt. eigenvalues -- 0.27988 0.28088 0.28204 0.28375 0.28557 Alpha virt. eigenvalues -- 0.28725 0.29012 0.29027 0.29403 0.29654 Alpha virt. eigenvalues -- 0.30009 0.30310 0.30774 0.30854 0.30868 Alpha virt. eigenvalues -- 0.31016 0.31323 0.31539 0.32121 0.32345 Alpha virt. eigenvalues -- 0.32758 0.32927 0.33214 0.33274 0.33396 Alpha virt. eigenvalues -- 0.33641 0.33788 0.33954 0.34095 0.34268 Alpha virt. eigenvalues -- 0.34493 0.34585 0.35291 0.35608 0.35632 Alpha virt. eigenvalues -- 0.36049 0.36111 0.36461 0.36837 0.37481 Alpha virt. eigenvalues -- 0.37945 0.38175 0.38223 0.39152 0.39495 Alpha virt. eigenvalues -- 0.39749 0.40084 0.40310 0.40911 0.41061 Alpha virt. eigenvalues -- 0.41161 0.41606 0.41881 0.42602 0.43767 Alpha virt. eigenvalues -- 0.43939 0.44797 0.45667 0.46300 0.46472 Alpha virt. eigenvalues -- 0.47690 0.48501 0.48722 0.50014 0.50212 Alpha virt. eigenvalues -- 0.50414 0.50776 0.50795 0.51278 0.51428 Alpha virt. eigenvalues -- 0.51921 0.52343 0.52541 0.52680 0.52806 Alpha virt. eigenvalues -- 0.53042 0.53264 0.54028 0.54268 0.54498 Alpha virt. eigenvalues -- 0.54684 0.54832 0.55220 0.55536 0.55915 Alpha virt. eigenvalues -- 0.56086 0.56270 0.56282 0.56561 0.56930 Alpha virt. eigenvalues -- 0.57013 0.57292 0.57511 0.57531 0.58049 Alpha virt. eigenvalues -- 0.58579 0.58760 0.58839 0.59390 0.59760 Alpha virt. eigenvalues -- 0.60263 0.60623 0.60754 0.61095 0.61450 Alpha virt. eigenvalues -- 0.61486 0.61638 0.62271 0.62578 0.63106 Alpha virt. eigenvalues -- 0.63339 0.63704 0.64029 0.64179 0.64342 Alpha virt. eigenvalues -- 0.64630 0.64856 0.65401 0.65563 0.66250 Alpha virt. eigenvalues -- 0.66439 0.66766 0.66820 0.66972 0.67042 Alpha virt. eigenvalues -- 0.67287 0.67638 0.67738 0.67896 0.68021 Alpha virt. eigenvalues -- 0.68544 0.68604 0.69361 0.69833 0.70084 Alpha virt. eigenvalues -- 0.70409 0.70764 0.71027 0.71182 0.71277 Alpha virt. eigenvalues -- 0.71601 0.71848 0.71993 0.72522 0.72833 Alpha virt. eigenvalues -- 0.73303 0.73778 0.73931 0.74004 0.74146 Alpha virt. eigenvalues -- 0.74962 0.75063 0.75720 0.75776 0.76185 Alpha virt. eigenvalues -- 0.76396 0.76578 0.76677 0.76773 0.76874 Alpha virt. eigenvalues -- 0.77117 0.77569 0.77722 0.78906 0.79050 Alpha virt. eigenvalues -- 0.79289 0.79448 0.79697 0.79986 0.80190 Alpha virt. eigenvalues -- 0.80427 0.80629 0.80807 0.81122 0.81180 Alpha virt. eigenvalues -- 0.81351 0.81643 0.81720 0.81749 0.82043 Alpha virt. eigenvalues -- 0.82830 0.82846 0.83084 0.83343 0.83522 Alpha virt. eigenvalues -- 0.83557 0.83620 0.84141 0.84500 0.84598 Alpha virt. eigenvalues -- 0.84673 0.84709 0.85421 0.85442 0.86002 Alpha virt. eigenvalues -- 0.86503 0.86505 0.86685 0.87379 0.87705 Alpha virt. eigenvalues -- 0.87801 0.87993 0.88605 0.88906 0.89030 Alpha virt. eigenvalues -- 0.89407 0.89715 0.90041 0.90263 0.90640 Alpha virt. eigenvalues -- 0.90667 0.90842 0.91306 0.91885 0.92319 Alpha virt. eigenvalues -- 0.92464 0.92643 0.94047 0.94073 0.94516 Alpha virt. eigenvalues -- 0.94944 0.95019 0.95441 0.96548 0.96882 Alpha virt. eigenvalues -- 0.97393 0.98117 0.98321 0.98700 0.99243 Alpha virt. eigenvalues -- 0.99645 1.00353 1.01125 1.01435 1.01698 Alpha virt. eigenvalues -- 1.02052 1.02316 1.03610 1.03643 1.05894 Alpha virt. eigenvalues -- 1.06234 1.06383 1.06680 1.08496 1.08589 Alpha virt. eigenvalues -- 1.08904 1.09330 1.09520 1.09638 1.10417 Alpha virt. eigenvalues -- 1.11543 1.11875 1.12097 1.12500 1.12723 Alpha virt. eigenvalues -- 1.13269 1.13318 1.13950 1.14014 1.14605 Alpha virt. eigenvalues -- 1.15747 1.16180 1.16348 1.17789 1.18177 Alpha virt. eigenvalues -- 1.18602 1.19402 1.19856 1.20015 1.20936 Alpha virt. eigenvalues -- 1.21255 1.21710 1.22233 1.22756 1.23432 Alpha virt. eigenvalues -- 1.23660 1.23966 1.24180 1.24382 1.24680 Alpha virt. eigenvalues -- 1.24940 1.25056 1.25127 1.26230 1.26484 Alpha virt. eigenvalues -- 1.27349 1.27607 1.28043 1.28627 1.28929 Alpha virt. eigenvalues -- 1.29638 1.30927 1.31193 1.31282 1.31542 Alpha virt. eigenvalues -- 1.31563 1.32094 1.33071 1.33350 1.33808 Alpha virt. eigenvalues -- 1.33922 1.34301 1.34533 1.34544 1.34659 Alpha virt. eigenvalues -- 1.35166 1.35330 1.35815 1.35927 1.36736 Alpha virt. eigenvalues -- 1.37198 1.37434 1.37913 1.37988 1.38400 Alpha virt. eigenvalues -- 1.38615 1.38810 1.39558 1.39706 1.40572 Alpha virt. eigenvalues -- 1.41429 1.41681 1.42149 1.42797 1.43096 Alpha virt. eigenvalues -- 1.43355 1.44391 1.45978 1.46503 1.46543 Alpha virt. eigenvalues -- 1.47448 1.47760 1.48749 1.49498 1.50992 Alpha virt. eigenvalues -- 1.51626 1.51829 1.51956 1.52712 1.53782 Alpha virt. eigenvalues -- 1.54213 1.54906 1.56372 1.56475 1.57059 Alpha virt. eigenvalues -- 1.57095 1.57443 1.58197 1.58266 1.59070 Alpha virt. eigenvalues -- 1.59166 1.60900 1.61191 1.61323 1.61455 Alpha virt. eigenvalues -- 1.61709 1.63062 1.63188 1.63856 1.63918 Alpha virt. eigenvalues -- 1.64270 1.65509 1.67270 1.67411 1.68954 Alpha virt. eigenvalues -- 1.69049 1.69568 1.70099 1.71877 1.72407 Alpha virt. eigenvalues -- 1.73163 1.73225 1.74017 1.74799 1.74877 Alpha virt. eigenvalues -- 1.75165 1.75872 1.76160 1.78941 1.79379 Alpha virt. eigenvalues -- 1.81821 1.81854 1.82174 1.83225 1.83990 Alpha virt. eigenvalues -- 1.84261 1.84594 1.85802 1.87458 1.87626 Alpha virt. eigenvalues -- 1.88941 1.90316 1.90449 1.90835 1.92119 Alpha virt. eigenvalues -- 1.93410 1.94354 1.95171 1.95779 1.95935 Alpha virt. eigenvalues -- 1.96599 1.97381 1.99335 2.00973 2.01399 Alpha virt. eigenvalues -- 2.01574 2.01730 2.01928 2.02556 2.03534 Alpha virt. eigenvalues -- 2.03748 2.05660 2.05685 2.09678 2.10522 Alpha virt. eigenvalues -- 2.11285 2.11331 2.16070 2.16126 2.17703 Alpha virt. eigenvalues -- 2.20591 2.23088 2.23790 2.25686 2.25833 Alpha virt. eigenvalues -- 2.26634 2.27162 2.29567 2.29661 2.30029 Alpha virt. eigenvalues -- 2.30942 2.31836 2.32203 2.34974 2.35863 Alpha virt. eigenvalues -- 2.37017 2.37144 2.37608 2.38653 2.44483 Alpha virt. eigenvalues -- 2.44777 2.48710 2.49162 2.50743 2.58547 Alpha virt. eigenvalues -- 2.58818 2.60632 2.64530 2.64588 2.64760 Alpha virt. eigenvalues -- 2.66402 2.66430 2.66835 2.67139 2.67559 Alpha virt. eigenvalues -- 2.67681 2.68573 2.68653 2.68962 2.69508 Alpha virt. eigenvalues -- 2.69813 2.70055 2.71455 2.71515 2.72244 Alpha virt. eigenvalues -- 2.72713 2.76694 2.76704 2.76858 2.77688 Alpha virt. eigenvalues -- 2.77691 2.78018 2.79173 2.79227 2.79548 Alpha virt. eigenvalues -- 2.79842 2.80587 2.80594 2.82613 2.83173 Alpha virt. eigenvalues -- 2.83452 2.83871 2.84457 2.84661 2.85419 Alpha virt. eigenvalues -- 2.85702 2.86065 2.86836 2.87679 2.87988 Alpha virt. eigenvalues -- 2.88433 2.88886 2.89113 2.92609 2.92800 Alpha virt. eigenvalues -- 2.93242 2.93451 2.93800 2.93817 2.94318 Alpha virt. eigenvalues -- 2.95644 2.97688 2.98652 2.99469 2.99590 Alpha virt. eigenvalues -- 3.01334 3.02403 3.04278 3.06096 3.06998 Alpha virt. eigenvalues -- 3.07408 3.07547 3.09107 3.10653 3.10679 Alpha virt. eigenvalues -- 3.11026 3.11103 3.11608 3.12017 3.12153 Alpha virt. eigenvalues -- 3.12730 3.13374 3.13934 3.14834 3.15671 Alpha virt. eigenvalues -- 3.16722 3.16769 3.17524 3.17687 3.18141 Alpha virt. eigenvalues -- 3.18631 3.18832 3.18913 3.19729 3.20028 Alpha virt. eigenvalues -- 3.20623 3.20947 3.21606 3.22038 3.22146 Alpha virt. eigenvalues -- 3.23791 3.24272 3.24583 3.25807 3.27562 Alpha virt. eigenvalues -- 3.27869 3.29275 3.29370 3.29613 3.29994 Alpha virt. eigenvalues -- 3.30038 3.30173 3.30690 3.32351 3.32353 Alpha virt. eigenvalues -- 3.32985 3.33128 3.33273 3.33703 3.34108 Alpha virt. eigenvalues -- 3.34831 3.35136 3.35282 3.35491 3.36092 Alpha virt. eigenvalues -- 3.36373 3.36671 3.36883 3.37592 3.37834 Alpha virt. eigenvalues -- 3.37971 3.38913 3.38921 3.39948 3.40241 Alpha virt. eigenvalues -- 3.41033 3.41409 3.42358 3.42881 3.43172 Alpha virt. eigenvalues -- 3.44207 3.44497 3.45124 3.46027 3.47202 Alpha virt. eigenvalues -- 3.47636 3.48124 3.48166 3.48910 3.49201 Alpha virt. eigenvalues -- 3.49924 3.50402 3.50782 3.51352 3.52143 Alpha virt. eigenvalues -- 3.52382 3.52671 3.53142 3.54058 3.54432 Alpha virt. eigenvalues -- 3.55014 3.55097 3.55541 3.56314 3.56913 Alpha virt. eigenvalues -- 3.57192 3.57713 3.58145 3.58476 3.58531 Alpha virt. eigenvalues -- 3.58793 3.59155 3.59295 3.59625 3.59784 Alpha virt. eigenvalues -- 3.60925 3.61576 3.61598 3.61921 3.62197 Alpha virt. eigenvalues -- 3.62521 3.62585 3.63483 3.63579 3.64454 Alpha virt. eigenvalues -- 3.64607 3.65780 3.66069 3.66801 3.67195 Alpha virt. eigenvalues -- 3.67222 3.69115 3.69250 3.69831 3.70873 Alpha virt. eigenvalues -- 3.70967 3.72112 3.72566 3.73028 3.73274 Alpha virt. eigenvalues -- 3.73479 3.74138 3.75775 3.76565 3.77379 Alpha virt. eigenvalues -- 3.77513 3.77530 3.77862 3.77884 3.78235 Alpha virt. eigenvalues -- 3.78526 3.78923 3.79199 3.79296 3.79550 Alpha virt. eigenvalues -- 3.80219 3.80461 3.80667 3.80959 3.81764 Alpha virt. eigenvalues -- 3.82435 3.83301 3.83437 3.84340 3.84436 Alpha virt. eigenvalues -- 3.85503 3.87950 3.88656 3.88805 3.89055 Alpha virt. eigenvalues -- 3.89347 3.90610 3.90649 3.91205 3.92612 Alpha virt. eigenvalues -- 3.92715 3.94076 3.94653 3.95736 3.96990 Alpha virt. eigenvalues -- 3.97125 3.97267 3.97686 3.98908 3.99328 Alpha virt. eigenvalues -- 3.99816 4.01569 4.02143 4.02366 4.02595 Alpha virt. eigenvalues -- 4.04386 4.04562 4.04775 4.05703 4.05903 Alpha virt. eigenvalues -- 4.07647 4.08196 4.09871 4.10377 4.12082 Alpha virt. eigenvalues -- 4.12122 4.13305 4.13843 4.14274 4.15360 Alpha virt. eigenvalues -- 4.17283 4.20372 4.21498 4.22354 4.25626 Alpha virt. eigenvalues -- 4.26900 4.31436 4.32493 4.35984 4.36593 Alpha virt. eigenvalues -- 4.37489 4.38787 4.40832 4.41540 4.45820 Alpha virt. eigenvalues -- 4.47595 4.47637 4.48529 4.50673 4.51004 Alpha virt. eigenvalues -- 4.59950 4.60402 4.60640 4.61563 4.62859 Alpha virt. eigenvalues -- 4.64584 4.64870 4.66877 4.75929 4.79195 Alpha virt. eigenvalues -- 4.79372 4.79460 4.79869 4.81032 4.81331 Alpha virt. eigenvalues -- 4.81927 4.82680 4.83507 4.84252 4.86648 Alpha virt. eigenvalues -- 4.93996 5.13007 5.13537 5.15070 5.15959 Alpha virt. eigenvalues -- 5.16025 5.16390 5.19078 5.19690 5.22614 Alpha virt. eigenvalues -- 5.24757 5.25601 5.28518 5.29582 5.29807 Alpha virt. eigenvalues -- 5.29926 5.30137 5.35755 5.48631 5.49557 Alpha virt. eigenvalues -- 5.52288 5.59251 5.69130 5.69669 5.78127 Alpha virt. eigenvalues -- 5.80188 5.89444 5.89510 23.64222 23.66847 Alpha virt. eigenvalues -- 23.70911 23.85912 23.86871 24.01709 24.02014 Alpha virt. eigenvalues -- 24.02199 24.02574 24.03668 24.04098 24.05784 Alpha virt. eigenvalues -- 24.05814 24.06418 24.06526 24.08074 24.10140 Alpha virt. eigenvalues -- 24.10721 24.11009 24.14055 24.14784 24.18383 Alpha virt. eigenvalues -- 24.20985 24.24891 24.27477 24.28095 24.30263 Alpha virt. eigenvalues -- 24.30553 24.33287 24.34224 24.37570 24.37599 Alpha virt. eigenvalues -- 35.79476 35.80191 35.90031 35.91692 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.241635 2 C 0.325800 3 C 0.519044 4 C -0.333840 5 C 0.519044 6 C 0.325800 7 N 0.132533 8 C 0.621026 9 C -0.492052 10 C -0.319064 11 C -0.363022 12 C -0.285010 13 C 0.246753 14 C 0.164202 15 C 0.497692 16 C -0.453787 17 C -0.318841 18 C -0.339083 19 C -0.303759 20 H 0.132560 21 H 0.121657 22 H 0.124348 23 H 0.154128 24 H 0.132650 25 H 0.121601 26 H 0.124959 27 H 0.152895 28 C -0.290923 29 N -0.300985 30 H 0.169738 31 C -0.290923 32 N -0.300985 33 N 0.132533 34 C 0.497692 35 C -0.453787 36 C -0.318841 37 C -0.339083 38 C -0.303759 39 C 0.164202 40 C 0.246753 41 C 0.621026 42 C -0.492052 43 C -0.319064 44 C -0.363022 45 C -0.285010 46 H 0.132650 47 H 0.121601 48 H 0.124959 49 H 0.152895 50 H 0.132560 51 H 0.121657 52 H 0.124348 53 H 0.154128 54 H 0.195096 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.046539 2 C 0.325800 3 C 0.519044 4 C -0.164103 5 C 0.519044 6 C 0.325800 7 N 0.132533 8 C 0.621026 9 C -0.339157 10 C -0.194105 11 C -0.241421 12 C -0.152360 13 C 0.246753 14 C 0.164202 15 C 0.497692 16 C -0.299659 17 C -0.194493 18 C -0.217426 19 C -0.171199 28 C -0.290923 29 N -0.300985 31 C -0.290923 32 N -0.300985 33 N 0.132533 34 C 0.497692 35 C -0.299659 36 C -0.194493 37 C -0.217426 38 C -0.171199 39 C 0.164202 40 C 0.246753 41 C 0.621026 42 C -0.339157 43 C -0.194105 44 C -0.241421 45 C -0.152360 Electronic spatial extent (au): = 16730.5064 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -5.1741 Tot= 5.1741 Quadrupole moment (field-independent basis, Debye-Ang): XX= -196.8111 YY= -225.0894 ZZ= -222.9563 XY= 17.2510 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 18.1412 YY= -10.1372 ZZ= -8.0040 XY= 17.2510 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -98.1804 XYY= -0.0000 XXY= 0.0000 XXZ= -29.5405 XZZ= -0.0000 YZZ= 0.0000 YYZ= -231.4568 XYZ= 86.5444 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3611.7145 YYYY= -15133.6779 ZZZZ= -4734.7664 XXXY= 478.8529 XXXZ= -0.0000 YYYX= 844.8900 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -3150.6740 XXZZ= -1238.1674 YYZZ= -3732.6546 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 141.4719 N-N= 3.413815817181D+03 E-N=-1.019108107051D+04 KE= 1.443537037815D+03 Symmetry A KE= 7.548760876349D+02 Symmetry B KE= 6.886609501804D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-45\FOpt\RB3LYP\6-311+G(2d,p)\C32H18N4\PLAMPKIN\21-A ug-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(SMD,Solvent=Acetone)\ \2CzIPN_C2\\0,1\C,-0.0065202726,-0.0001503911,-0.0036263932\C,0.000858 7104,-0.0265328986,1.3862652274\C,1.2355080578,-0.0329715187,2.0668040 824\C,2.4263063749,0.0559636007,1.3494440194\C,2.4049533521,0.11694002 82,-0.0420808533\C,1.1767467417,0.0536947799,-0.7313138768\N,1.1348815 15,0.0737614176,-2.1397094749\C,1.648941877,-0.9175811821,-2.990839229 7\C,2.3532034652,-2.0768682534,-2.676857614\C,2.7298605158,-2.90654120 82,-3.7267067521\C,2.4100145265,-2.5950080123,-5.0553672262\C,1.694161 3351,-1.4449321608,-5.3597287759\C,1.3027311343,-0.5964136267,-4.32216 71816\C,0.5392980655,0.6322286917,-4.2779516875\C,0.441769622,1.010281 2839,-2.9205004964\C,-0.2224358678,2.1697431209,-2.5282952597\C,-0.804 213961,2.9464178241,-3.5235474943\C,-0.7229392307,2.5833671904,-4.8752 900652\C,-0.0507553577,1.4308864757,-5.2596846256\H,0.0175900509,1.155 4351326,-6.3057033697\H,-1.186921469,3.2121681776,-5.6257795571\H,-1.3 287056893,3.8529122211,-3.2450406904\H,-0.2862589528,2.4647933579,-1.4 887954756\H,1.4366589959,-1.2111599356,-6.3862303876\H,2.720603841,-3. 2628214753,-5.8500017211\H,3.2817447563,-3.8133986571,-3.5090080654\H, 2.6032332814,-2.3336258278,-1.6555274246\C,3.6382446166,0.2895119919,- 0.7419561994\N,4.6417919034,0.4488511779,-1.2855557714\H,3.371270163,0 .0777595187,1.8750065554\C,1.297043526,-0.1756778539,3.4868259886\N,1. 3697759171,-0.3101922753,4.6290223366\N,-1.2165146374,-0.0756443115,2. 0943074078\C,-2.2117746404,-1.051107062,1.936073012\C,-2.1878339788,-2 .2253368297,1.1877703129\C,-3.3121860792,-3.0413640186,1.2341204598\C, -4.4300616681,-2.7022229438,2.0093345088\C,-4.4429199112,-1.5345346543 ,2.7604276183\C,-3.3264626014,-0.6965156075,2.7278084134\C,-3.00504252 33,0.5571492256,3.3753890081\C,-1.7033659125,0.9163258752,2.9605700987 \C,-1.1064954618,2.1056240091,3.3702418788\C,-1.8288025559,2.927324425 6,4.2278500911\C,-3.1146621271,2.5787550731,4.6634618609\C,-3.70979493 32,1.3984408742,4.2386895176\H,-4.7089493979,1.1356834232,4.5662736204 \H,-3.6493481631,3.2413996674,5.3334600018\H,-1.3850911288,3.857145634 4,4.5638739814\H,-0.116479247,2.3909836759,3.0385907491\H,-5.304899254 ,-1.2773887537,3.3650492756\H,-5.2897024576,-3.3615537559,2.0236617434 \H,-3.3200955794,-3.9601384349,0.6595069232\H,-1.3283176318,-2.5020341 253,0.5908129564\H,-0.951465464,-0.0219458802,-0.5291785863\\Version=E S64L-G16RevC.01\State=1-A\HF=-1449.6926539\RMSD=2.864e-09\RMSF=6.236e- 06\Dipole=-1.7786536,-0.0410253,-0.9892376\Quadrupole=-6.8483892,16.42 3571,-9.5751818,-5.103268,1.8255561,8.2477988\PG=C02 [C2(H1C1C1H1),X(C 30H16N4)]\\@ The archive entry for this job was punched. "WOULD YOU TELL ME PLEASE, WHICH WAY I OUGHT TO WALK FROM HERE?" "THAT DEPENDS A GREAT DEAL ON WHERE YOU WANT TO GO," SAID THE CAT. "I DON'T MUCH CARE WHERE -- ", SAID ALICE. "THEN IT DOESN'T MATTER WHICH WAY YOU WALK," SAID THE CAT. -- LEWIS CARROLL Job cpu time: 0 days 14 hours 50 minutes 45.3 seconds. Elapsed time: 0 days 0 hours 28 minutes 26.3 seconds. File lengths (MBytes): RWF= 1028 Int= 0 D2E= 0 Chk= 87 Scr= 1 Normal termination of Gaussian 16 at Thu Aug 21 15:02:49 2025. 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-77271/773/Gau-756786.chk" --------- 2CzIPN_C2 --------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0065202726,-0.0001503911,-0.0036263932 C,0,0.0008587104,-0.0265328986,1.3862652274 C,0,1.2355080578,-0.0329715187,2.0668040824 C,0,2.4263063749,0.0559636007,1.3494440194 C,0,2.4049533521,0.1169400282,-0.0420808533 C,0,1.1767467417,0.0536947799,-0.7313138768 N,0,1.134881515,0.0737614176,-2.1397094749 C,0,1.648941877,-0.9175811821,-2.9908392297 C,0,2.3532034652,-2.0768682534,-2.676857614 C,0,2.7298605158,-2.9065412082,-3.7267067521 C,0,2.4100145265,-2.5950080123,-5.0553672262 C,0,1.6941613351,-1.4449321608,-5.3597287759 C,0,1.3027311343,-0.5964136267,-4.3221671816 C,0,0.5392980655,0.6322286917,-4.2779516875 C,0,0.441769622,1.0102812839,-2.9205004964 C,0,-0.2224358678,2.1697431209,-2.5282952597 C,0,-0.804213961,2.9464178241,-3.5235474943 C,0,-0.7229392307,2.5833671904,-4.8752900652 C,0,-0.0507553577,1.4308864757,-5.2596846256 H,0,0.0175900509,1.1554351326,-6.3057033697 H,0,-1.186921469,3.2121681776,-5.6257795571 H,0,-1.3287056893,3.8529122211,-3.2450406904 H,0,-0.2862589528,2.4647933579,-1.4887954756 H,0,1.4366589959,-1.2111599356,-6.3862303876 H,0,2.720603841,-3.2628214753,-5.8500017211 H,0,3.2817447563,-3.8133986571,-3.5090080654 H,0,2.6032332814,-2.3336258278,-1.6555274246 C,0,3.6382446166,0.2895119919,-0.7419561994 N,0,4.6417919034,0.4488511779,-1.2855557714 H,0,3.371270163,0.0777595187,1.8750065554 C,0,1.297043526,-0.1756778539,3.4868259886 N,0,1.3697759171,-0.3101922753,4.6290223366 N,0,-1.2165146374,-0.0756443115,2.0943074078 C,0,-2.2117746404,-1.051107062,1.936073012 C,0,-2.1878339788,-2.2253368297,1.1877703129 C,0,-3.3121860792,-3.0413640186,1.2341204598 C,0,-4.4300616681,-2.7022229438,2.0093345088 C,0,-4.4429199112,-1.5345346543,2.7604276183 C,0,-3.3264626014,-0.6965156075,2.7278084134 C,0,-3.0050425233,0.5571492256,3.3753890081 C,0,-1.7033659125,0.9163258752,2.9605700987 C,0,-1.1064954618,2.1056240091,3.3702418788 C,0,-1.8288025559,2.9273244256,4.2278500911 C,0,-3.1146621271,2.5787550731,4.6634618609 C,0,-3.7097949332,1.3984408742,4.2386895176 H,0,-4.7089493979,1.1356834232,4.5662736204 H,0,-3.6493481631,3.2413996674,5.3334600018 H,0,-1.3850911288,3.8571456344,4.5638739814 H,0,-0.116479247,2.3909836759,3.0385907491 H,0,-5.304899254,-1.2773887537,3.3650492756 H,0,-5.2897024576,-3.3615537559,2.0236617434 H,0,-3.3200955794,-3.9601384349,0.6595069232 H,0,-1.3283176318,-2.5020341253,0.5908129564 H,0,-0.951465464,-0.0219458802,-0.5291785863 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3902 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3902 calculate D2E/DX2 analytically ! ! R3 R(1,54) 1.0815 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4098 calculate D2E/DX2 analytically ! ! R5 R(2,33) 1.4092 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.393 calculate D2E/DX2 analytically ! ! R7 R(3,31) 1.4285 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.393 calculate D2E/DX2 analytically ! ! R9 R(4,30) 1.0815 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4098 calculate D2E/DX2 analytically ! ! R11 R(5,28) 1.4285 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.4092 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.4041 calculate D2E/DX2 analytically ! ! R14 R(7,15) 1.4025 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.3923 calculate D2E/DX2 analytically ! ! R16 R(8,13) 1.4126 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.3901 calculate D2E/DX2 analytically ! ! R18 R(9,27) 1.0824 calculate D2E/DX2 analytically ! ! R19 R(10,11) 1.4017 calculate D2E/DX2 analytically ! ! R20 R(10,26) 1.0837 calculate D2E/DX2 analytically ! ! R21 R(11,12) 1.3884 calculate D2E/DX2 analytically ! ! R22 R(11,25) 1.0835 calculate D2E/DX2 analytically ! ! R23 R(12,13) 1.3963 calculate D2E/DX2 analytically ! ! R24 R(12,24) 1.0838 calculate D2E/DX2 analytically ! ! R25 R(13,14) 1.4472 calculate D2E/DX2 analytically ! ! R26 R(14,15) 1.4125 calculate D2E/DX2 analytically ! ! R27 R(14,19) 1.3964 calculate D2E/DX2 analytically ! ! R28 R(15,16) 1.3926 calculate D2E/DX2 analytically ! ! R29 R(16,17) 1.39 calculate D2E/DX2 analytically ! ! R30 R(16,23) 1.0824 calculate D2E/DX2 analytically ! ! R31 R(17,18) 1.402 calculate D2E/DX2 analytically ! ! R32 R(17,22) 1.0837 calculate D2E/DX2 analytically ! ! R33 R(18,19) 1.3885 calculate D2E/DX2 analytically ! ! R34 R(18,21) 1.0835 calculate D2E/DX2 analytically ! ! R35 R(19,20) 1.0838 calculate D2E/DX2 analytically ! ! R36 R(28,29) 1.1524 calculate D2E/DX2 analytically ! ! R37 R(31,32) 1.1524 calculate D2E/DX2 analytically ! ! R38 R(33,34) 1.4025 calculate D2E/DX2 analytically ! ! R39 R(33,41) 1.4041 calculate D2E/DX2 analytically ! ! R40 R(34,35) 1.3926 calculate D2E/DX2 analytically ! ! R41 R(34,39) 1.4125 calculate D2E/DX2 analytically ! ! R42 R(35,36) 1.39 calculate D2E/DX2 analytically ! ! R43 R(35,53) 1.0824 calculate D2E/DX2 analytically ! ! R44 R(36,37) 1.402 calculate D2E/DX2 analytically ! ! R45 R(36,52) 1.0837 calculate D2E/DX2 analytically ! ! R46 R(37,38) 1.3885 calculate D2E/DX2 analytically ! ! R47 R(37,51) 1.0835 calculate D2E/DX2 analytically ! ! R48 R(38,39) 1.3964 calculate D2E/DX2 analytically ! ! R49 R(38,50) 1.0838 calculate D2E/DX2 analytically ! ! R50 R(39,40) 1.4472 calculate D2E/DX2 analytically ! ! R51 R(40,41) 1.4126 calculate D2E/DX2 analytically ! ! R52 R(40,45) 1.3963 calculate D2E/DX2 analytically ! ! R53 R(41,42) 1.3923 calculate D2E/DX2 analytically ! ! R54 R(42,43) 1.3901 calculate D2E/DX2 analytically ! ! R55 R(42,49) 1.0824 calculate D2E/DX2 analytically ! ! R56 R(43,44) 1.4017 calculate D2E/DX2 analytically ! ! R57 R(43,48) 1.0837 calculate D2E/DX2 analytically ! ! R58 R(44,45) 1.3884 calculate D2E/DX2 analytically ! ! R59 R(44,47) 1.0835 calculate D2E/DX2 analytically ! ! R60 R(45,46) 1.0838 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.3035 calculate D2E/DX2 analytically ! ! A2 A(2,1,54) 119.3483 calculate D2E/DX2 analytically ! ! A3 A(6,1,54) 119.3483 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.1673 calculate D2E/DX2 analytically ! ! A5 A(1,2,33) 119.8965 calculate D2E/DX2 analytically ! ! A6 A(3,2,33) 120.9217 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.9836 calculate D2E/DX2 analytically ! ! A8 A(2,3,31) 121.2007 calculate D2E/DX2 analytically ! ! A9 A(4,3,31) 118.7811 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.2718 calculate D2E/DX2 analytically ! ! A11 A(3,4,30) 119.8641 calculate D2E/DX2 analytically ! ! A12 A(5,4,30) 119.8641 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.9836 calculate D2E/DX2 analytically ! ! A14 A(4,5,28) 118.7811 calculate D2E/DX2 analytically ! ! A15 A(6,5,28) 121.2007 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.1673 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 119.8965 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 120.9217 calculate D2E/DX2 analytically ! ! A19 A(6,7,8) 125.7975 calculate D2E/DX2 analytically ! ! A20 A(6,7,15) 125.4919 calculate D2E/DX2 analytically ! ! A21 A(8,7,15) 108.3558 calculate D2E/DX2 analytically ! ! A22 A(7,8,9) 129.5216 calculate D2E/DX2 analytically ! ! A23 A(7,8,13) 108.7264 calculate D2E/DX2 analytically ! ! A24 A(9,8,13) 121.7232 calculate D2E/DX2 analytically ! ! A25 A(8,9,10) 117.6257 calculate D2E/DX2 analytically ! ! A26 A(8,9,27) 121.8131 calculate D2E/DX2 analytically ! ! A27 A(10,9,27) 120.5611 calculate D2E/DX2 analytically ! ! A28 A(9,10,11) 121.4266 calculate D2E/DX2 analytically ! ! A29 A(9,10,26) 119.0601 calculate D2E/DX2 analytically ! ! A30 A(11,10,26) 119.5133 calculate D2E/DX2 analytically ! ! A31 A(10,11,12) 120.6335 calculate D2E/DX2 analytically ! ! A32 A(10,11,25) 119.5256 calculate D2E/DX2 analytically ! ! A33 A(12,11,25) 119.84 calculate D2E/DX2 analytically ! ! A34 A(11,12,13) 119.0124 calculate D2E/DX2 analytically ! ! A35 A(11,12,24) 120.5825 calculate D2E/DX2 analytically ! ! A36 A(13,12,24) 120.4039 calculate D2E/DX2 analytically ! ! A37 A(8,13,12) 119.5673 calculate D2E/DX2 analytically ! ! A38 A(8,13,14) 107.0688 calculate D2E/DX2 analytically ! ! A39 A(12,13,14) 133.3533 calculate D2E/DX2 analytically ! ! A40 A(13,14,15) 107.0388 calculate D2E/DX2 analytically ! ! A41 A(13,14,19) 133.3947 calculate D2E/DX2 analytically ! ! A42 A(15,14,19) 119.5651 calculate D2E/DX2 analytically ! ! A43 A(7,15,14) 108.7941 calculate D2E/DX2 analytically ! ! A44 A(7,15,16) 129.4097 calculate D2E/DX2 analytically ! ! A45 A(14,15,16) 121.765 calculate D2E/DX2 analytically ! ! A46 A(15,16,17) 117.5921 calculate D2E/DX2 analytically ! ! A47 A(15,16,23) 121.7037 calculate D2E/DX2 analytically ! ! A48 A(17,16,23) 120.704 calculate D2E/DX2 analytically ! ! A49 A(16,17,18) 121.4241 calculate D2E/DX2 analytically ! ! A50 A(16,17,22) 119.0739 calculate D2E/DX2 analytically ! ! A51 A(18,17,22) 119.5018 calculate D2E/DX2 analytically ! ! A52 A(17,18,19) 120.6593 calculate D2E/DX2 analytically ! ! A53 A(17,18,21) 119.5202 calculate D2E/DX2 analytically ! ! A54 A(19,18,21) 119.8201 calculate D2E/DX2 analytically ! ! A55 A(14,19,18) 118.9916 calculate D2E/DX2 analytically ! ! A56 A(14,19,20) 120.4329 calculate D2E/DX2 analytically ! ! A57 A(18,19,20) 120.5754 calculate D2E/DX2 analytically ! ! A58 A(2,33,34) 125.4919 calculate D2E/DX2 analytically ! ! A59 A(2,33,41) 125.7975 calculate D2E/DX2 analytically ! ! A60 A(34,33,41) 108.3558 calculate D2E/DX2 analytically ! ! A61 A(33,34,35) 129.4097 calculate D2E/DX2 analytically ! ! A62 A(33,34,39) 108.7941 calculate D2E/DX2 analytically ! ! A63 A(35,34,39) 121.765 calculate D2E/DX2 analytically ! ! A64 A(34,35,36) 117.5921 calculate D2E/DX2 analytically ! ! A65 A(34,35,53) 121.7037 calculate D2E/DX2 analytically ! ! A66 A(36,35,53) 120.704 calculate D2E/DX2 analytically ! ! A67 A(35,36,37) 121.4241 calculate D2E/DX2 analytically ! ! A68 A(35,36,52) 119.0739 calculate D2E/DX2 analytically ! ! A69 A(37,36,52) 119.5018 calculate D2E/DX2 analytically ! ! A70 A(36,37,38) 120.6593 calculate D2E/DX2 analytically ! ! A71 A(36,37,51) 119.5202 calculate D2E/DX2 analytically ! ! A72 A(38,37,51) 119.8201 calculate D2E/DX2 analytically ! ! A73 A(37,38,39) 118.9916 calculate D2E/DX2 analytically ! ! A74 A(37,38,50) 120.5754 calculate D2E/DX2 analytically ! ! A75 A(39,38,50) 120.4329 calculate D2E/DX2 analytically ! ! A76 A(34,39,38) 119.5651 calculate D2E/DX2 analytically ! ! A77 A(34,39,40) 107.0388 calculate D2E/DX2 analytically ! ! A78 A(38,39,40) 133.3947 calculate D2E/DX2 analytically ! ! A79 A(39,40,41) 107.0688 calculate D2E/DX2 analytically ! ! A80 A(39,40,45) 133.3533 calculate D2E/DX2 analytically ! ! A81 A(41,40,45) 119.5673 calculate D2E/DX2 analytically ! ! A82 A(33,41,40) 108.7264 calculate D2E/DX2 analytically ! ! A83 A(33,41,42) 129.5216 calculate D2E/DX2 analytically ! ! A84 A(40,41,42) 121.7232 calculate D2E/DX2 analytically ! ! A85 A(41,42,43) 117.6257 calculate D2E/DX2 analytically ! ! A86 A(41,42,49) 121.8131 calculate D2E/DX2 analytically ! ! A87 A(43,42,49) 120.5611 calculate D2E/DX2 analytically ! ! A88 A(42,43,44) 121.4266 calculate D2E/DX2 analytically ! ! A89 A(42,43,48) 119.0601 calculate D2E/DX2 analytically ! ! A90 A(44,43,48) 119.5133 calculate D2E/DX2 analytically ! ! A91 A(43,44,45) 120.6335 calculate D2E/DX2 analytically ! ! A92 A(43,44,47) 119.5256 calculate D2E/DX2 analytically ! ! A93 A(45,44,47) 119.84 calculate D2E/DX2 analytically ! ! A94 A(40,45,44) 119.0124 calculate D2E/DX2 analytically ! ! A95 A(40,45,46) 120.4039 calculate D2E/DX2 analytically ! ! A96 A(44,45,46) 120.5825 calculate D2E/DX2 analytically ! ! A97 L(5,28,29,8,-1) 181.4064 calculate D2E/DX2 analytically ! ! A98 L(3,31,32,37,-1) 180.6224 calculate D2E/DX2 analytically ! ! A99 L(5,28,29,8,-2) 179.4371 calculate D2E/DX2 analytically ! ! A100 L(3,31,32,37,-2) 178.5871 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.6296 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,33) 179.7419 calculate D2E/DX2 analytically ! ! D3 D(54,1,2,3) 178.3704 calculate D2E/DX2 analytically ! ! D4 D(54,1,2,33) -0.2581 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.6296 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 179.7419 calculate D2E/DX2 analytically ! ! D7 D(54,1,6,5) 178.3704 calculate D2E/DX2 analytically ! ! D8 D(54,1,6,7) -0.2581 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 3.2791 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,31) -174.5517 calculate D2E/DX2 analytically ! ! D11 D(33,2,3,4) -178.1068 calculate D2E/DX2 analytically ! ! D12 D(33,2,3,31) 4.0623 calculate D2E/DX2 analytically ! ! D13 D(1,2,33,34) 56.1913 calculate D2E/DX2 analytically ! ! D14 D(1,2,33,41) -116.1637 calculate D2E/DX2 analytically ! ! D15 D(3,2,33,34) -122.4128 calculate D2E/DX2 analytically ! ! D16 D(3,2,33,41) 65.2323 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -1.6478 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,30) 178.3522 calculate D2E/DX2 analytically ! ! D19 D(31,3,4,5) 176.2353 calculate D2E/DX2 analytically ! ! D20 D(31,3,4,30) -3.7647 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.6478 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,28) 176.2353 calculate D2E/DX2 analytically ! ! D23 D(30,4,5,6) 178.3522 calculate D2E/DX2 analytically ! ! D24 D(30,4,5,28) -3.7647 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,1) 3.2791 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,7) -178.1068 calculate D2E/DX2 analytically ! ! D27 D(28,5,6,1) -174.5517 calculate D2E/DX2 analytically ! ! D28 D(28,5,6,7) 4.0623 calculate D2E/DX2 analytically ! ! D29 D(1,6,7,8) -116.1637 calculate D2E/DX2 analytically ! ! D30 D(1,6,7,15) 56.1913 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,8) 65.2323 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,15) -122.4128 calculate D2E/DX2 analytically ! ! D33 D(6,7,8,9) -3.4892 calculate D2E/DX2 analytically ! ! D34 D(6,7,8,13) 174.5529 calculate D2E/DX2 analytically ! ! D35 D(15,7,8,9) -176.936 calculate D2E/DX2 analytically ! ! D36 D(15,7,8,13) 1.106 calculate D2E/DX2 analytically ! ! D37 D(6,7,15,14) -174.7942 calculate D2E/DX2 analytically ! ! D38 D(6,7,15,16) 7.2446 calculate D2E/DX2 analytically ! ! D39 D(8,7,15,14) -1.3222 calculate D2E/DX2 analytically ! ! D40 D(8,7,15,16) -179.2834 calculate D2E/DX2 analytically ! ! D41 D(7,8,9,10) 178.9193 calculate D2E/DX2 analytically ! ! D42 D(7,8,9,27) -1.0238 calculate D2E/DX2 analytically ! ! D43 D(13,8,9,10) 1.0994 calculate D2E/DX2 analytically ! ! D44 D(13,8,9,27) -178.8436 calculate D2E/DX2 analytically ! ! D45 D(7,8,13,12) -179.4392 calculate D2E/DX2 analytically ! ! D46 D(7,8,13,14) -0.4683 calculate D2E/DX2 analytically ! ! D47 D(9,8,13,12) -1.2147 calculate D2E/DX2 analytically ! ! D48 D(9,8,13,14) 177.7561 calculate D2E/DX2 analytically ! ! D49 D(8,9,10,11) -0.258 calculate D2E/DX2 analytically ! ! D50 D(8,9,10,26) 179.8039 calculate D2E/DX2 analytically ! ! D51 D(27,9,10,11) 179.6858 calculate D2E/DX2 analytically ! ! D52 D(27,9,10,26) -0.2523 calculate D2E/DX2 analytically ! ! D53 D(9,10,11,12) -0.4748 calculate D2E/DX2 analytically ! ! D54 D(9,10,11,25) 179.8854 calculate D2E/DX2 analytically ! ! D55 D(26,10,11,12) 179.463 calculate D2E/DX2 analytically ! ! D56 D(26,10,11,25) -0.1769 calculate D2E/DX2 analytically ! ! D57 D(10,11,12,13) 0.3686 calculate D2E/DX2 analytically ! ! D58 D(10,11,12,24) -179.2372 calculate D2E/DX2 analytically ! ! D59 D(25,11,12,13) -179.9926 calculate D2E/DX2 analytically ! ! D60 D(25,11,12,24) 0.4015 calculate D2E/DX2 analytically ! ! D61 D(11,12,13,8) 0.4508 calculate D2E/DX2 analytically ! ! D62 D(11,12,13,14) -178.1962 calculate D2E/DX2 analytically ! ! D63 D(24,12,13,8) -179.9426 calculate D2E/DX2 analytically ! ! D64 D(24,12,13,14) 1.4104 calculate D2E/DX2 analytically ! ! D65 D(8,13,14,15) -0.3358 calculate D2E/DX2 analytically ! ! D66 D(8,13,14,19) 179.2109 calculate D2E/DX2 analytically ! ! D67 D(12,13,14,15) 178.4332 calculate D2E/DX2 analytically ! ! D68 D(12,13,14,19) -2.0201 calculate D2E/DX2 analytically ! ! D69 D(13,14,15,7) 1.0182 calculate D2E/DX2 analytically ! ! D70 D(13,14,15,16) 179.1655 calculate D2E/DX2 analytically ! ! D71 D(19,14,15,7) -178.6031 calculate D2E/DX2 analytically ! ! D72 D(19,14,15,16) -0.4558 calculate D2E/DX2 analytically ! ! D73 D(13,14,19,18) -179.5176 calculate D2E/DX2 analytically ! ! D74 D(13,14,19,20) 0.3439 calculate D2E/DX2 analytically ! ! D75 D(15,14,19,18) -0.0159 calculate D2E/DX2 analytically ! ! D76 D(15,14,19,20) 179.8456 calculate D2E/DX2 analytically ! ! D77 D(7,15,16,17) 178.3269 calculate D2E/DX2 analytically ! ! D78 D(7,15,16,23) -1.516 calculate D2E/DX2 analytically ! ! D79 D(14,15,16,17) 0.5972 calculate D2E/DX2 analytically ! ! D80 D(14,15,16,23) -179.2457 calculate D2E/DX2 analytically ! ! D81 D(15,16,17,18) -0.2848 calculate D2E/DX2 analytically ! ! D82 D(15,16,17,22) 179.8899 calculate D2E/DX2 analytically ! ! D83 D(23,16,17,18) 179.5598 calculate D2E/DX2 analytically ! ! D84 D(23,16,17,22) -0.2655 calculate D2E/DX2 analytically ! ! D85 D(16,17,18,19) -0.1718 calculate D2E/DX2 analytically ! ! D86 D(16,17,18,21) -179.9366 calculate D2E/DX2 analytically ! ! D87 D(22,17,18,19) 179.6528 calculate D2E/DX2 analytically ! ! D88 D(22,17,18,21) -0.1121 calculate D2E/DX2 analytically ! ! D89 D(17,18,19,14) 0.3214 calculate D2E/DX2 analytically ! ! D90 D(17,18,19,20) -179.5399 calculate D2E/DX2 analytically ! ! D91 D(21,18,19,14) -179.9144 calculate D2E/DX2 analytically ! ! D92 D(21,18,19,20) 0.2243 calculate D2E/DX2 analytically ! ! D93 D(2,33,34,35) 7.2446 calculate D2E/DX2 analytically ! ! D94 D(2,33,34,39) -174.7942 calculate D2E/DX2 analytically ! ! D95 D(41,33,34,35) -179.2834 calculate D2E/DX2 analytically ! ! D96 D(41,33,34,39) -1.3222 calculate D2E/DX2 analytically ! ! D97 D(2,33,41,40) 174.5529 calculate D2E/DX2 analytically ! ! D98 D(2,33,41,42) -3.4892 calculate D2E/DX2 analytically ! ! D99 D(34,33,41,40) 1.106 calculate D2E/DX2 analytically ! ! D100 D(34,33,41,42) -176.936 calculate D2E/DX2 analytically ! ! D101 D(33,34,35,36) 178.3269 calculate D2E/DX2 analytically ! ! D102 D(33,34,35,53) -1.516 calculate D2E/DX2 analytically ! ! D103 D(39,34,35,36) 0.5972 calculate D2E/DX2 analytically ! ! D104 D(39,34,35,53) -179.2457 calculate D2E/DX2 analytically ! ! D105 D(33,34,39,38) -178.6031 calculate D2E/DX2 analytically ! ! D106 D(33,34,39,40) 1.0182 calculate D2E/DX2 analytically ! ! D107 D(35,34,39,38) -0.4558 calculate D2E/DX2 analytically ! ! D108 D(35,34,39,40) 179.1655 calculate D2E/DX2 analytically ! ! D109 D(34,35,36,37) -0.2848 calculate D2E/DX2 analytically ! ! D110 D(34,35,36,52) 179.8899 calculate D2E/DX2 analytically ! ! D111 D(53,35,36,37) 179.5598 calculate D2E/DX2 analytically ! ! D112 D(53,35,36,52) -0.2655 calculate D2E/DX2 analytically ! ! D113 D(35,36,37,38) -0.1718 calculate D2E/DX2 analytically ! ! D114 D(35,36,37,51) -179.9366 calculate D2E/DX2 analytically ! ! D115 D(52,36,37,38) 179.6528 calculate D2E/DX2 analytically ! ! D116 D(52,36,37,51) -0.1121 calculate D2E/DX2 analytically ! ! D117 D(36,37,38,39) 0.3214 calculate D2E/DX2 analytically ! ! D118 D(36,37,38,50) -179.5399 calculate D2E/DX2 analytically ! ! D119 D(51,37,38,39) -179.9144 calculate D2E/DX2 analytically ! ! D120 D(51,37,38,50) 0.2243 calculate D2E/DX2 analytically ! ! D121 D(37,38,39,34) -0.0159 calculate D2E/DX2 analytically ! ! D122 D(37,38,39,40) -179.5176 calculate D2E/DX2 analytically ! ! D123 D(50,38,39,34) 179.8456 calculate D2E/DX2 analytically ! ! D124 D(50,38,39,40) 0.3439 calculate D2E/DX2 analytically ! ! D125 D(34,39,40,41) -0.3358 calculate D2E/DX2 analytically ! ! D126 D(34,39,40,45) 178.4332 calculate D2E/DX2 analytically ! ! D127 D(38,39,40,41) 179.2109 calculate D2E/DX2 analytically ! ! D128 D(38,39,40,45) -2.0201 calculate D2E/DX2 analytically ! ! D129 D(39,40,41,33) -0.4683 calculate D2E/DX2 analytically ! ! D130 D(39,40,41,42) 177.7561 calculate D2E/DX2 analytically ! ! D131 D(45,40,41,33) -179.4392 calculate D2E/DX2 analytically ! ! D132 D(45,40,41,42) -1.2147 calculate D2E/DX2 analytically ! ! D133 D(39,40,45,44) -178.1962 calculate D2E/DX2 analytically ! ! D134 D(39,40,45,46) 1.4104 calculate D2E/DX2 analytically ! ! D135 D(41,40,45,44) 0.4508 calculate D2E/DX2 analytically ! ! D136 D(41,40,45,46) -179.9426 calculate D2E/DX2 analytically ! ! D137 D(33,41,42,43) 178.9193 calculate D2E/DX2 analytically ! ! D138 D(33,41,42,49) -1.0238 calculate D2E/DX2 analytically ! ! D139 D(40,41,42,43) 1.0994 calculate D2E/DX2 analytically ! ! D140 D(40,41,42,49) -178.8436 calculate D2E/DX2 analytically ! ! D141 D(41,42,43,44) -0.258 calculate D2E/DX2 analytically ! ! D142 D(41,42,43,48) 179.8039 calculate D2E/DX2 analytically ! ! D143 D(49,42,43,44) 179.6858 calculate D2E/DX2 analytically ! ! D144 D(49,42,43,48) -0.2523 calculate D2E/DX2 analytically ! ! D145 D(42,43,44,45) -0.4748 calculate D2E/DX2 analytically ! ! D146 D(42,43,44,47) 179.8854 calculate D2E/DX2 analytically ! ! D147 D(48,43,44,45) 179.463 calculate D2E/DX2 analytically ! ! D148 D(48,43,44,47) -0.1769 calculate D2E/DX2 analytically ! ! D149 D(43,44,45,40) 0.3686 calculate D2E/DX2 analytically ! ! D150 D(43,44,45,46) -179.2372 calculate D2E/DX2 analytically ! ! D151 D(47,44,45,40) -179.9926 calculate D2E/DX2 analytically ! ! D152 D(47,44,45,46) 0.4015 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 C32H18N4 Framework group C2[C2(HCCH),X(C30H16N4)] Deg. of freedom 77 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.181212 2 6 0 0.196857 -1.195646 0.862554 3 6 0 0.230716 -1.185807 2.271912 4 6 0 0.000000 0.000000 2.965560 5 6 0 -0.230716 1.185807 2.271912 6 6 0 -0.196857 1.195646 0.862554 7 7 0 -0.388158 2.391423 0.141960 8 6 0 0.466443 3.505359 0.157530 9 6 0 1.622246 3.725032 0.902097 10 6 0 2.298384 4.923416 0.704301 11 6 0 1.840618 5.877798 -0.214557 12 6 0 0.695659 5.645383 -0.964763 13 6 0 -0.000000 4.448033 -0.785466 14 6 0 -1.177782 3.880775 -1.406268 15 6 0 -1.381073 2.609956 -0.824203 16 6 0 -2.451972 1.798610 -1.190592 17 6 0 -3.317890 2.277350 -2.166917 18 6 0 -3.128027 3.533414 -2.760107 19 6 0 -2.063452 4.340959 -2.382811 20 1 0 -1.922220 5.314868 -2.836964 21 1 0 -3.822599 3.876582 -3.517544 22 1 0 -4.158368 1.664842 -2.471581 23 1 0 -2.613642 0.829991 -0.735260 24 1 0 0.349324 6.378585 -1.683879 25 1 0 2.390714 6.802370 -0.342795 26 1 0 3.199036 5.119880 1.274026 27 1 0 1.991072 2.995666 1.611708 28 6 0 -0.544130 2.366216 3.012871 29 7 0 -0.814724 3.301869 3.628767 30 1 0 0.000000 0.000000 4.047062 31 6 0 0.544130 -2.366216 3.012871 32 7 0 0.814724 -3.301869 3.628767 33 7 0 0.388158 -2.391423 0.141960 34 6 0 1.381073 -2.609956 -0.824203 35 6 0 2.451972 -1.798610 -1.190592 36 6 0 3.317890 -2.277350 -2.166917 37 6 0 3.128027 -3.533414 -2.760107 38 6 0 2.063452 -4.340959 -2.382811 39 6 0 1.177782 -3.880775 -1.406268 40 6 0 -0.000000 -4.448033 -0.785466 41 6 0 -0.466443 -3.505359 0.157530 42 6 0 -1.622246 -3.725032 0.902097 43 6 0 -2.298384 -4.923416 0.704301 44 6 0 -1.840618 -5.877798 -0.214557 45 6 0 -0.695659 -5.645383 -0.964763 46 1 0 -0.349324 -6.378585 -1.683879 47 1 0 -2.390714 -6.802370 -0.342795 48 1 0 -3.199036 -5.119880 1.274026 49 1 0 -1.991072 -2.995666 1.611708 50 1 0 1.922220 -5.314868 -2.836964 51 1 0 3.822599 -3.876582 -3.517544 52 1 0 4.158368 -1.664842 -2.471581 53 1 0 2.613642 -0.829991 -0.735260 54 1 0 -0.000000 -0.000000 -0.900269 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1822257 0.0718220 0.0691877 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 583 symmetry adapted cartesian basis functions of A symmetry. There are 569 symmetry adapted cartesian basis functions of B symmetry. There are 545 symmetry adapted basis functions of A symmetry. There are 535 symmetry adapted basis functions of B symmetry. 1080 basis functions, 1656 primitive gaussians, 1152 cartesian basis functions 119 alpha electrons 119 beta electrons nuclear repulsion energy 3413.8253313474 Hartrees. NAtoms= 54 NActive= 54 NUniq= 29 SFac= 3.47D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 54. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 3413.8158171809 Hartrees. One-electron integrals computed using PRISM. NBasis= 1080 RedAO= T EigKep= 1.17D-06 NBF= 545 535 NBsUse= 1063 1.00D-06 EigRej= 9.88D-07 NBFU= 536 527 Initial guess from the checkpoint file: "/scratch/webmo-77271/773/Gau-756786.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (B) (A) (A) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 57133488. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3561 575. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3543 573. Error on total polarization charges = 0.07696 SCF Done: E(RB3LYP) = -1449.69265394 A.U. after 1 cycles NFock= 1 Conv=0.30D-08 -V/T= 2.0043 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.97 (included in total energy above) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 1063 NBasis= 1080 NAE= 119 NBE= 119 NFC= 0 NFV= 0 NROrb= 1063 NOA= 119 NOB= 119 NVA= 944 NVB= 944 **** Warning!!: The largest alpha MO coefficient is 0.10954277D+03 PrsmSu: requested number of processors reduced to: 19 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 28 centers at a time, making 2 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 20.4930, EpsInf= 1.8463) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 20.4930, EpsInf= 1.8463) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 90. 90 vectors produced by pass 0 Test12= 1.25D-13 1.11D-09 XBig12= 7.16D+02 1.08D+01. AX will form 32 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.25D-13 1.11D-09 XBig12= 1.68D+02 3.01D+00. 90 vectors produced by pass 2 Test12= 1.25D-13 1.11D-09 XBig12= 1.39D+01 5.22D-01. 90 vectors produced by pass 3 Test12= 1.25D-13 1.11D-09 XBig12= 6.77D-01 1.00D-01. 90 vectors produced by pass 4 Test12= 1.25D-13 1.11D-09 XBig12= 1.36D-02 1.18D-02. 90 vectors produced by pass 5 Test12= 1.25D-13 1.11D-09 XBig12= 1.40D-04 1.28D-03. 64 vectors produced by pass 6 Test12= 1.25D-13 1.11D-09 XBig12= 1.23D-06 9.05D-05. 23 vectors produced by pass 7 Test12= 1.25D-13 1.11D-09 XBig12= 6.74D-09 6.26D-06. 6 vectors produced by pass 8 Test12= 1.25D-13 1.11D-09 XBig12= 3.48D-11 4.45D-07. 3 vectors produced by pass 9 Test12= 1.25D-13 1.11D-09 XBig12= 2.53D-13 3.94D-08. 2 vectors produced by pass 10 Test12= 1.25D-13 1.11D-09 XBig12= 1.42D-15 3.73D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 638 with 90 vectors. Isotropic polarizability for W= 0.000000 643.61 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 (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (B) (A) (A) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.37914 -14.37914 -14.33319 -14.33318 -10.26547 Alpha occ. eigenvalues -- -10.26546 -10.24374 -10.24374 -10.23521 -10.23521 Alpha occ. eigenvalues -- -10.22717 -10.22234 -10.22234 -10.22198 -10.22197 Alpha occ. eigenvalues -- -10.21048 -10.18442 -10.18442 -10.18401 -10.18401 Alpha occ. eigenvalues -- -10.17979 -10.17979 -10.17977 -10.17977 -10.17853 Alpha occ. eigenvalues -- -10.17853 -10.17837 -10.17837 -10.17682 -10.17682 Alpha occ. eigenvalues -- -10.17666 -10.17666 -10.17140 -10.17140 -10.17109 Alpha occ. eigenvalues -- -10.17109 -1.01487 -1.01081 -0.94008 -0.93561 Alpha occ. eigenvalues -- -0.91074 -0.87343 -0.85971 -0.85890 -0.85871 Alpha occ. eigenvalues -- -0.82078 -0.81189 -0.78553 -0.78319 -0.76235 Alpha occ. eigenvalues -- -0.76214 -0.74714 -0.73965 -0.72808 -0.72804 Alpha occ. eigenvalues -- -0.68780 -0.68327 -0.64984 -0.64013 -0.62184 Alpha occ. eigenvalues -- -0.61880 -0.61363 -0.61110 -0.59294 -0.58595 Alpha occ. eigenvalues -- -0.58500 -0.55525 -0.54454 -0.54096 -0.52565 Alpha occ. eigenvalues -- -0.52319 -0.51418 -0.51310 -0.48577 -0.47664 Alpha occ. eigenvalues -- -0.46870 -0.46465 -0.46268 -0.46216 -0.45259 Alpha occ. eigenvalues -- -0.45199 -0.44499 -0.44163 -0.44060 -0.43541 Alpha occ. eigenvalues -- -0.43529 -0.43271 -0.42678 -0.42646 -0.42302 Alpha occ. eigenvalues -- -0.41711 -0.39773 -0.39658 -0.39499 -0.37596 Alpha occ. eigenvalues -- -0.37408 -0.37357 -0.37320 -0.37097 -0.36941 Alpha occ. eigenvalues -- -0.36427 -0.36414 -0.35987 -0.35077 -0.34864 Alpha occ. eigenvalues -- -0.34798 -0.34621 -0.34453 -0.33757 -0.29702 Alpha occ. eigenvalues -- -0.29599 -0.29313 -0.28661 -0.26684 -0.26679 Alpha occ. eigenvalues -- -0.22911 -0.22911 -0.22197 -0.21799 Alpha virt. eigenvalues -- -0.08926 -0.06957 -0.04684 -0.04681 -0.01350 Alpha virt. eigenvalues -- -0.01341 -0.00315 -0.00209 -0.00065 0.00387 Alpha virt. eigenvalues -- 0.00857 0.01334 0.01359 0.01371 0.01761 Alpha virt. eigenvalues -- 0.01799 0.02079 0.02270 0.02625 0.02800 Alpha virt. eigenvalues -- 0.03158 0.03253 0.03607 0.04195 0.04240 Alpha virt. eigenvalues -- 0.04591 0.04907 0.05414 0.05778 0.05822 Alpha virt. eigenvalues -- 0.05981 0.06552 0.06660 0.06682 0.07211 Alpha virt. eigenvalues -- 0.07262 0.07574 0.07890 0.08126 0.08436 Alpha virt. eigenvalues -- 0.08752 0.09231 0.09393 0.09741 0.09752 Alpha virt. eigenvalues -- 0.10076 0.10252 0.10623 0.10750 0.11308 Alpha virt. eigenvalues -- 0.11332 0.11791 0.12296 0.12340 0.12568 Alpha virt. eigenvalues -- 0.12569 0.12938 0.13044 0.13057 0.13238 Alpha virt. eigenvalues -- 0.13780 0.14133 0.14188 0.14502 0.14638 Alpha virt. eigenvalues -- 0.14826 0.15055 0.15581 0.15750 0.15792 Alpha virt. eigenvalues -- 0.15818 0.15901 0.16012 0.16345 0.16562 Alpha virt. eigenvalues -- 0.16650 0.16731 0.16966 0.17038 0.17630 Alpha virt. eigenvalues -- 0.17645 0.17924 0.18073 0.18216 0.18358 Alpha virt. eigenvalues -- 0.18622 0.18633 0.18844 0.19026 0.19326 Alpha virt. eigenvalues -- 0.19380 0.19588 0.19924 0.20334 0.20381 Alpha virt. eigenvalues -- 0.20438 0.20570 0.20640 0.20819 0.21279 Alpha virt. eigenvalues -- 0.21310 0.21567 0.21936 0.22261 0.22426 Alpha virt. eigenvalues -- 0.22464 0.22870 0.22908 0.23101 0.23381 Alpha virt. eigenvalues -- 0.23841 0.23950 0.24070 0.24215 0.24272 Alpha virt. eigenvalues -- 0.24302 0.24502 0.24790 0.24839 0.25014 Alpha virt. eigenvalues -- 0.25343 0.25422 0.25552 0.25703 0.25987 Alpha virt. eigenvalues -- 0.26041 0.26375 0.26456 0.26528 0.26637 Alpha virt. eigenvalues -- 0.26717 0.27129 0.27288 0.27681 0.27864 Alpha virt. eigenvalues -- 0.27988 0.28088 0.28204 0.28375 0.28557 Alpha virt. eigenvalues -- 0.28725 0.29012 0.29027 0.29403 0.29654 Alpha virt. eigenvalues -- 0.30009 0.30310 0.30774 0.30854 0.30868 Alpha virt. eigenvalues -- 0.31016 0.31323 0.31539 0.32121 0.32345 Alpha virt. eigenvalues -- 0.32758 0.32927 0.33214 0.33274 0.33396 Alpha virt. eigenvalues -- 0.33641 0.33788 0.33954 0.34095 0.34268 Alpha virt. eigenvalues -- 0.34493 0.34585 0.35291 0.35608 0.35632 Alpha virt. eigenvalues -- 0.36049 0.36111 0.36461 0.36837 0.37481 Alpha virt. eigenvalues -- 0.37945 0.38175 0.38223 0.39152 0.39495 Alpha virt. eigenvalues -- 0.39749 0.40084 0.40310 0.40911 0.41061 Alpha virt. eigenvalues -- 0.41161 0.41606 0.41881 0.42602 0.43767 Alpha virt. eigenvalues -- 0.43939 0.44797 0.45667 0.46300 0.46472 Alpha virt. eigenvalues -- 0.47690 0.48501 0.48722 0.50014 0.50212 Alpha virt. eigenvalues -- 0.50414 0.50776 0.50795 0.51278 0.51428 Alpha virt. eigenvalues -- 0.51921 0.52343 0.52541 0.52680 0.52806 Alpha virt. eigenvalues -- 0.53042 0.53264 0.54028 0.54268 0.54498 Alpha virt. eigenvalues -- 0.54684 0.54832 0.55220 0.55536 0.55915 Alpha virt. eigenvalues -- 0.56086 0.56270 0.56282 0.56561 0.56930 Alpha virt. eigenvalues -- 0.57013 0.57292 0.57511 0.57531 0.58049 Alpha virt. eigenvalues -- 0.58579 0.58760 0.58839 0.59390 0.59760 Alpha virt. eigenvalues -- 0.60263 0.60623 0.60754 0.61095 0.61450 Alpha virt. eigenvalues -- 0.61486 0.61638 0.62271 0.62578 0.63106 Alpha virt. eigenvalues -- 0.63339 0.63704 0.64029 0.64179 0.64342 Alpha virt. eigenvalues -- 0.64630 0.64856 0.65401 0.65563 0.66250 Alpha virt. eigenvalues -- 0.66439 0.66766 0.66820 0.66972 0.67042 Alpha virt. eigenvalues -- 0.67287 0.67638 0.67738 0.67896 0.68021 Alpha virt. eigenvalues -- 0.68544 0.68604 0.69361 0.69833 0.70084 Alpha virt. eigenvalues -- 0.70409 0.70764 0.71027 0.71182 0.71277 Alpha virt. eigenvalues -- 0.71601 0.71848 0.71993 0.72522 0.72833 Alpha virt. eigenvalues -- 0.73303 0.73778 0.73931 0.74004 0.74146 Alpha virt. eigenvalues -- 0.74962 0.75063 0.75720 0.75776 0.76185 Alpha virt. eigenvalues -- 0.76396 0.76578 0.76677 0.76773 0.76874 Alpha virt. eigenvalues -- 0.77117 0.77569 0.77722 0.78906 0.79050 Alpha virt. eigenvalues -- 0.79289 0.79448 0.79697 0.79986 0.80190 Alpha virt. eigenvalues -- 0.80427 0.80629 0.80807 0.81122 0.81180 Alpha virt. eigenvalues -- 0.81351 0.81643 0.81720 0.81749 0.82043 Alpha virt. eigenvalues -- 0.82830 0.82846 0.83084 0.83343 0.83522 Alpha virt. eigenvalues -- 0.83557 0.83620 0.84141 0.84500 0.84598 Alpha virt. eigenvalues -- 0.84673 0.84709 0.85421 0.85442 0.86002 Alpha virt. eigenvalues -- 0.86503 0.86505 0.86685 0.87379 0.87705 Alpha virt. eigenvalues -- 0.87801 0.87993 0.88605 0.88906 0.89030 Alpha virt. eigenvalues -- 0.89407 0.89715 0.90041 0.90263 0.90640 Alpha virt. eigenvalues -- 0.90667 0.90842 0.91306 0.91885 0.92319 Alpha virt. eigenvalues -- 0.92464 0.92643 0.94047 0.94073 0.94516 Alpha virt. eigenvalues -- 0.94944 0.95019 0.95441 0.96548 0.96882 Alpha virt. eigenvalues -- 0.97393 0.98117 0.98321 0.98700 0.99243 Alpha virt. eigenvalues -- 0.99645 1.00353 1.01125 1.01435 1.01698 Alpha virt. eigenvalues -- 1.02052 1.02316 1.03610 1.03643 1.05894 Alpha virt. eigenvalues -- 1.06234 1.06383 1.06680 1.08496 1.08589 Alpha virt. eigenvalues -- 1.08904 1.09330 1.09520 1.09638 1.10417 Alpha virt. eigenvalues -- 1.11543 1.11875 1.12097 1.12500 1.12723 Alpha virt. eigenvalues -- 1.13269 1.13318 1.13950 1.14014 1.14605 Alpha virt. eigenvalues -- 1.15747 1.16180 1.16348 1.17789 1.18177 Alpha virt. eigenvalues -- 1.18602 1.19402 1.19856 1.20015 1.20936 Alpha virt. eigenvalues -- 1.21255 1.21710 1.22233 1.22756 1.23432 Alpha virt. eigenvalues -- 1.23660 1.23966 1.24180 1.24382 1.24680 Alpha virt. eigenvalues -- 1.24940 1.25056 1.25127 1.26230 1.26484 Alpha virt. eigenvalues -- 1.27349 1.27607 1.28043 1.28627 1.28929 Alpha virt. eigenvalues -- 1.29638 1.30927 1.31193 1.31282 1.31542 Alpha virt. eigenvalues -- 1.31563 1.32094 1.33071 1.33350 1.33808 Alpha virt. eigenvalues -- 1.33922 1.34301 1.34533 1.34544 1.34659 Alpha virt. eigenvalues -- 1.35166 1.35330 1.35815 1.35927 1.36736 Alpha virt. eigenvalues -- 1.37198 1.37434 1.37913 1.37988 1.38400 Alpha virt. eigenvalues -- 1.38615 1.38810 1.39558 1.39706 1.40572 Alpha virt. eigenvalues -- 1.41429 1.41681 1.42149 1.42797 1.43096 Alpha virt. eigenvalues -- 1.43355 1.44391 1.45978 1.46503 1.46543 Alpha virt. eigenvalues -- 1.47448 1.47760 1.48749 1.49498 1.50992 Alpha virt. eigenvalues -- 1.51626 1.51829 1.51956 1.52712 1.53782 Alpha virt. eigenvalues -- 1.54213 1.54906 1.56372 1.56475 1.57059 Alpha virt. eigenvalues -- 1.57095 1.57443 1.58197 1.58266 1.59070 Alpha virt. eigenvalues -- 1.59166 1.60900 1.61191 1.61323 1.61455 Alpha virt. eigenvalues -- 1.61709 1.63062 1.63188 1.63856 1.63918 Alpha virt. eigenvalues -- 1.64270 1.65509 1.67270 1.67411 1.68954 Alpha virt. eigenvalues -- 1.69049 1.69568 1.70099 1.71877 1.72407 Alpha virt. eigenvalues -- 1.73163 1.73225 1.74017 1.74799 1.74877 Alpha virt. eigenvalues -- 1.75165 1.75872 1.76160 1.78941 1.79379 Alpha virt. eigenvalues -- 1.81821 1.81854 1.82174 1.83225 1.83990 Alpha virt. eigenvalues -- 1.84261 1.84594 1.85802 1.87458 1.87626 Alpha virt. eigenvalues -- 1.88941 1.90316 1.90449 1.90835 1.92119 Alpha virt. eigenvalues -- 1.93410 1.94354 1.95171 1.95779 1.95935 Alpha virt. eigenvalues -- 1.96599 1.97381 1.99335 2.00973 2.01399 Alpha virt. eigenvalues -- 2.01574 2.01730 2.01928 2.02556 2.03534 Alpha virt. eigenvalues -- 2.03748 2.05660 2.05685 2.09678 2.10522 Alpha virt. eigenvalues -- 2.11285 2.11331 2.16070 2.16126 2.17703 Alpha virt. eigenvalues -- 2.20591 2.23088 2.23790 2.25686 2.25833 Alpha virt. eigenvalues -- 2.26634 2.27162 2.29567 2.29661 2.30029 Alpha virt. eigenvalues -- 2.30942 2.31836 2.32203 2.34974 2.35863 Alpha virt. eigenvalues -- 2.37017 2.37144 2.37608 2.38653 2.44483 Alpha virt. eigenvalues -- 2.44777 2.48710 2.49162 2.50743 2.58547 Alpha virt. eigenvalues -- 2.58818 2.60632 2.64530 2.64588 2.64760 Alpha virt. eigenvalues -- 2.66402 2.66430 2.66835 2.67139 2.67559 Alpha virt. eigenvalues -- 2.67681 2.68573 2.68653 2.68962 2.69508 Alpha virt. eigenvalues -- 2.69813 2.70055 2.71455 2.71515 2.72244 Alpha virt. eigenvalues -- 2.72713 2.76694 2.76704 2.76858 2.77688 Alpha virt. eigenvalues -- 2.77691 2.78018 2.79173 2.79227 2.79548 Alpha virt. eigenvalues -- 2.79842 2.80587 2.80594 2.82613 2.83173 Alpha virt. eigenvalues -- 2.83452 2.83871 2.84457 2.84661 2.85419 Alpha virt. eigenvalues -- 2.85702 2.86065 2.86836 2.87679 2.87988 Alpha virt. eigenvalues -- 2.88433 2.88886 2.89113 2.92609 2.92800 Alpha virt. eigenvalues -- 2.93242 2.93451 2.93800 2.93817 2.94318 Alpha virt. eigenvalues -- 2.95644 2.97688 2.98652 2.99469 2.99590 Alpha virt. eigenvalues -- 3.01334 3.02403 3.04278 3.06096 3.06998 Alpha virt. eigenvalues -- 3.07408 3.07547 3.09107 3.10653 3.10679 Alpha virt. eigenvalues -- 3.11026 3.11103 3.11608 3.12017 3.12153 Alpha virt. eigenvalues -- 3.12730 3.13374 3.13934 3.14834 3.15671 Alpha virt. eigenvalues -- 3.16722 3.16769 3.17524 3.17687 3.18141 Alpha virt. eigenvalues -- 3.18631 3.18832 3.18913 3.19729 3.20028 Alpha virt. eigenvalues -- 3.20623 3.20947 3.21606 3.22038 3.22146 Alpha virt. eigenvalues -- 3.23791 3.24272 3.24583 3.25807 3.27562 Alpha virt. eigenvalues -- 3.27869 3.29275 3.29370 3.29613 3.29994 Alpha virt. eigenvalues -- 3.30038 3.30173 3.30690 3.32351 3.32353 Alpha virt. eigenvalues -- 3.32985 3.33128 3.33273 3.33703 3.34108 Alpha virt. eigenvalues -- 3.34831 3.35136 3.35282 3.35491 3.36092 Alpha virt. eigenvalues -- 3.36373 3.36671 3.36883 3.37592 3.37834 Alpha virt. eigenvalues -- 3.37971 3.38913 3.38921 3.39948 3.40241 Alpha virt. eigenvalues -- 3.41033 3.41409 3.42358 3.42881 3.43172 Alpha virt. eigenvalues -- 3.44207 3.44497 3.45124 3.46027 3.47202 Alpha virt. eigenvalues -- 3.47636 3.48124 3.48166 3.48910 3.49201 Alpha virt. eigenvalues -- 3.49924 3.50402 3.50782 3.51352 3.52143 Alpha virt. eigenvalues -- 3.52382 3.52671 3.53142 3.54058 3.54432 Alpha virt. eigenvalues -- 3.55014 3.55097 3.55541 3.56314 3.56913 Alpha virt. eigenvalues -- 3.57192 3.57713 3.58145 3.58476 3.58531 Alpha virt. eigenvalues -- 3.58793 3.59155 3.59295 3.59625 3.59784 Alpha virt. eigenvalues -- 3.60925 3.61576 3.61598 3.61921 3.62197 Alpha virt. eigenvalues -- 3.62521 3.62585 3.63483 3.63579 3.64454 Alpha virt. eigenvalues -- 3.64607 3.65780 3.66069 3.66801 3.67195 Alpha virt. eigenvalues -- 3.67222 3.69115 3.69250 3.69831 3.70873 Alpha virt. eigenvalues -- 3.70967 3.72112 3.72566 3.73028 3.73274 Alpha virt. eigenvalues -- 3.73479 3.74138 3.75775 3.76565 3.77379 Alpha virt. eigenvalues -- 3.77513 3.77530 3.77862 3.77884 3.78235 Alpha virt. eigenvalues -- 3.78526 3.78923 3.79199 3.79296 3.79550 Alpha virt. eigenvalues -- 3.80219 3.80461 3.80667 3.80959 3.81764 Alpha virt. eigenvalues -- 3.82435 3.83301 3.83437 3.84340 3.84436 Alpha virt. eigenvalues -- 3.85503 3.87950 3.88656 3.88805 3.89055 Alpha virt. eigenvalues -- 3.89347 3.90610 3.90649 3.91205 3.92612 Alpha virt. eigenvalues -- 3.92715 3.94076 3.94653 3.95736 3.96990 Alpha virt. eigenvalues -- 3.97125 3.97267 3.97686 3.98908 3.99328 Alpha virt. eigenvalues -- 3.99816 4.01569 4.02143 4.02366 4.02595 Alpha virt. eigenvalues -- 4.04386 4.04562 4.04775 4.05703 4.05903 Alpha virt. eigenvalues -- 4.07647 4.08196 4.09871 4.10377 4.12082 Alpha virt. eigenvalues -- 4.12122 4.13305 4.13843 4.14274 4.15360 Alpha virt. eigenvalues -- 4.17283 4.20372 4.21498 4.22354 4.25626 Alpha virt. eigenvalues -- 4.26900 4.31436 4.32493 4.35984 4.36593 Alpha virt. eigenvalues -- 4.37489 4.38787 4.40832 4.41540 4.45820 Alpha virt. eigenvalues -- 4.47595 4.47637 4.48529 4.50673 4.51004 Alpha virt. eigenvalues -- 4.59950 4.60402 4.60640 4.61563 4.62859 Alpha virt. eigenvalues -- 4.64584 4.64870 4.66877 4.75929 4.79195 Alpha virt. eigenvalues -- 4.79372 4.79460 4.79869 4.81032 4.81331 Alpha virt. eigenvalues -- 4.81927 4.82680 4.83507 4.84252 4.86648 Alpha virt. eigenvalues -- 4.93996 5.13007 5.13537 5.15070 5.15959 Alpha virt. eigenvalues -- 5.16025 5.16390 5.19078 5.19690 5.22614 Alpha virt. eigenvalues -- 5.24757 5.25601 5.28518 5.29582 5.29807 Alpha virt. eigenvalues -- 5.29926 5.30137 5.35755 5.48631 5.49557 Alpha virt. eigenvalues -- 5.52288 5.59251 5.69130 5.69669 5.78127 Alpha virt. eigenvalues -- 5.80188 5.89444 5.89510 23.64222 23.66847 Alpha virt. eigenvalues -- 23.70911 23.85912 23.86871 24.01709 24.02014 Alpha virt. eigenvalues -- 24.02199 24.02574 24.03668 24.04098 24.05784 Alpha virt. eigenvalues -- 24.05814 24.06418 24.06526 24.08074 24.10140 Alpha virt. eigenvalues -- 24.10721 24.11009 24.14055 24.14784 24.18383 Alpha virt. eigenvalues -- 24.20985 24.24891 24.27477 24.28095 24.30263 Alpha virt. eigenvalues -- 24.30553 24.33287 24.34224 24.37570 24.37599 Alpha virt. eigenvalues -- 35.79476 35.80191 35.90031 35.91692 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.241635 2 C 0.325800 3 C 0.519043 4 C -0.333841 5 C 0.519043 6 C 0.325800 7 N 0.132533 8 C 0.621026 9 C -0.492052 10 C -0.319064 11 C -0.363022 12 C -0.285010 13 C 0.246753 14 C 0.164202 15 C 0.497692 16 C -0.453787 17 C -0.318841 18 C -0.339083 19 C -0.303759 20 H 0.132560 21 H 0.121657 22 H 0.124348 23 H 0.154128 24 H 0.132650 25 H 0.121601 26 H 0.124959 27 H 0.152895 28 C -0.290923 29 N -0.300985 30 H 0.169738 31 C -0.290923 32 N -0.300985 33 N 0.132533 34 C 0.497692 35 C -0.453787 36 C -0.318841 37 C -0.339083 38 C -0.303759 39 C 0.164202 40 C 0.246753 41 C 0.621026 42 C -0.492052 43 C -0.319064 44 C -0.363022 45 C -0.285010 46 H 0.132650 47 H 0.121601 48 H 0.124959 49 H 0.152895 50 H 0.132560 51 H 0.121657 52 H 0.124348 53 H 0.154128 54 H 0.195096 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.046539 2 C 0.325800 3 C 0.519043 4 C -0.164103 5 C 0.519043 6 C 0.325800 7 N 0.132533 8 C 0.621026 9 C -0.339157 10 C -0.194105 11 C -0.241421 12 C -0.152360 13 C 0.246753 14 C 0.164202 15 C 0.497692 16 C -0.299659 17 C -0.194493 18 C -0.217426 19 C -0.171199 28 C -0.290923 29 N -0.300985 31 C -0.290923 32 N -0.300985 33 N 0.132533 34 C 0.497692 35 C -0.299659 36 C -0.194493 37 C -0.217426 38 C -0.171199 39 C 0.164202 40 C 0.246753 41 C 0.621026 42 C -0.339157 43 C -0.194105 44 C -0.241421 45 C -0.152360 APT charges: 1 1 C -0.553313 2 C 1.063480 3 C -0.297055 4 C 0.101875 5 C -0.297055 6 C 1.063480 7 N -1.326163 8 C 0.499831 9 C -0.109048 10 C -0.012727 11 C -0.246044 12 C 0.060529 13 C -0.044312 14 C -0.037682 15 C 0.469666 16 C -0.108174 17 C -0.019570 18 C -0.245886 19 C 0.058898 20 H 0.062770 21 H 0.047637 22 H 0.054041 23 H 0.080775 24 H 0.061249 25 H 0.047724 26 H 0.054267 27 H 0.077825 28 C 0.530351 29 N -0.620035 30 H 0.118894 31 C 0.530351 32 N -0.620035 33 N -1.326163 34 C 0.469666 35 C -0.108174 36 C -0.019570 37 C -0.245886 38 C 0.058898 39 C -0.037682 40 C -0.044311 41 C 0.499831 42 C -0.109048 43 C -0.012728 44 C -0.246043 45 C 0.060529 46 H 0.061249 47 H 0.047723 48 H 0.054267 49 H 0.077824 50 H 0.062770 51 H 0.047637 52 H 0.054041 53 H 0.080775 54 H 0.127849 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.425464 2 C 1.063480 3 C -0.297055 4 C 0.220769 5 C -0.297055 6 C 1.063480 7 N -1.326163 8 C 0.499831 9 C -0.031223 10 C 0.041540 11 C -0.198320 12 C 0.121778 13 C -0.044312 14 C -0.037682 15 C 0.469666 16 C -0.027399 17 C 0.034470 18 C -0.198249 19 C 0.121669 28 C 0.530351 29 N -0.620035 31 C 0.530351 32 N -0.620035 33 N -1.326163 34 C 0.469666 35 C -0.027399 36 C 0.034471 37 C -0.198249 38 C 0.121669 39 C -0.037682 40 C -0.044311 41 C 0.499831 42 C -0.031223 43 C 0.041540 44 C -0.198320 45 C 0.121778 Electronic spatial extent (au): = 16730.5065 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -5.1741 Tot= 5.1741 Quadrupole moment (field-independent basis, Debye-Ang): XX= -196.8111 YY= -225.0895 ZZ= -222.9563 XY= 17.2510 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 18.1412 YY= -10.1372 ZZ= -8.0040 XY= 17.2510 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -98.1804 XYY= 0.0000 XXY= -0.0000 XXZ= -29.5405 XZZ= -0.0000 YZZ= 0.0000 YYZ= -231.4567 XYZ= 86.5443 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3611.7147 YYYY= -15133.6806 ZZZZ= -4734.7665 XXXY= 478.8530 XXXZ= -0.0000 YYYX= 844.8891 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -3150.6744 XXZZ= -1238.1676 YYZZ= -3732.6547 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 141.4721 N-N= 3.413815817181D+03 E-N=-1.019108105851D+04 KE= 1.443537037504D+03 Symmetry A KE= 7.548760875116D+02 Symmetry B KE= 6.886609499927D+02 Exact polarizability: 604.449 80.255 753.805 0.000 0.000 572.562 Approx polarizability: 651.378 79.474 800.387 -0.000 -0.000 630.374 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -14.9960 -13.3801 -10.0905 -0.0007 -0.0004 0.0001 Low frequencies --- 13.2160 17.6287 23.3250 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 125.3944078 1239.2250410 115.4803892 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 B A A Frequencies -- -5.1648 17.6160 23.0452 Red. masses -- 5.8498 5.7173 5.7987 Frc consts -- 0.0001 0.0010 0.0018 IR Inten -- 1.0708 0.3702 0.0709 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.08 2 6 -0.06 -0.01 0.01 0.00 0.00 0.01 -0.00 -0.00 -0.08 3 6 -0.08 0.00 0.01 -0.00 0.00 0.01 0.00 0.00 -0.08 4 6 -0.10 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.08 5 6 -0.08 0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.00 -0.08 6 6 -0.06 -0.01 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.08 7 7 -0.03 -0.00 -0.01 -0.02 -0.00 0.01 0.01 0.01 -0.07 8 6 0.03 -0.05 -0.03 0.01 -0.02 -0.05 -0.00 0.02 -0.01 9 6 0.05 -0.11 -0.04 0.05 -0.04 -0.10 0.01 -0.02 -0.02 10 6 0.11 -0.14 -0.06 0.07 -0.06 -0.15 -0.01 -0.00 0.04 11 6 0.15 -0.12 -0.05 0.05 -0.06 -0.14 -0.04 0.05 0.12 12 6 0.12 -0.06 -0.04 0.01 -0.04 -0.09 -0.05 0.09 0.12 13 6 0.06 -0.03 -0.02 -0.01 -0.02 -0.04 -0.03 0.07 0.06 14 6 0.02 0.03 -0.00 -0.06 -0.00 0.03 -0.04 0.10 0.05 15 6 -0.03 0.04 0.01 -0.06 0.01 0.05 -0.01 0.06 -0.03 16 6 -0.08 0.09 0.03 -0.09 0.03 0.12 -0.02 0.07 -0.05 17 6 -0.07 0.13 0.04 -0.13 0.03 0.16 -0.05 0.13 0.00 18 6 -0.02 0.12 0.04 -0.13 0.02 0.13 -0.07 0.17 0.08 19 6 0.03 0.07 0.01 -0.09 0.00 0.06 -0.07 0.15 0.10 20 1 0.07 0.06 0.01 -0.10 -0.01 0.04 -0.09 0.19 0.16 21 1 -0.02 0.15 0.05 -0.16 0.03 0.16 -0.10 0.22 0.12 22 1 -0.11 0.17 0.06 -0.16 0.05 0.21 -0.05 0.14 -0.02 23 1 -0.11 0.10 0.04 -0.09 0.04 0.14 0.00 0.04 -0.11 24 1 0.15 -0.05 -0.03 -0.00 -0.05 -0.08 -0.07 0.13 0.18 25 1 0.20 -0.15 -0.07 0.07 -0.08 -0.18 -0.05 0.07 0.17 26 1 0.13 -0.19 -0.07 0.10 -0.07 -0.19 0.00 -0.03 0.04 27 1 0.02 -0.13 -0.05 0.05 -0.04 -0.10 0.03 -0.06 -0.08 28 6 -0.07 0.01 -0.02 0.02 0.01 0.00 -0.01 -0.00 -0.08 29 7 -0.07 0.02 -0.03 0.03 0.01 -0.00 -0.02 -0.01 -0.08 30 1 -0.11 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.08 31 6 -0.07 0.01 0.02 -0.02 -0.01 0.00 0.01 0.00 -0.08 32 7 -0.07 0.02 0.03 -0.03 -0.01 -0.00 0.02 0.01 -0.08 33 7 -0.03 -0.00 0.01 0.02 0.00 0.01 -0.01 -0.01 -0.07 34 6 -0.03 0.04 -0.01 0.06 -0.01 0.05 0.01 -0.06 -0.03 35 6 -0.08 0.09 -0.03 0.09 -0.03 0.12 0.02 -0.07 -0.05 36 6 -0.07 0.13 -0.04 0.13 -0.03 0.16 0.05 -0.13 0.00 37 6 -0.02 0.12 -0.04 0.13 -0.02 0.13 0.07 -0.17 0.08 38 6 0.03 0.07 -0.01 0.09 -0.00 0.06 0.07 -0.15 0.10 39 6 0.02 0.03 0.00 0.06 0.00 0.03 0.04 -0.10 0.05 40 6 0.06 -0.03 0.02 0.01 0.02 -0.04 0.03 -0.07 0.06 41 6 0.03 -0.05 0.03 -0.01 0.02 -0.05 0.00 -0.02 -0.01 42 6 0.05 -0.11 0.04 -0.05 0.04 -0.10 -0.01 0.02 -0.02 43 6 0.11 -0.14 0.06 -0.07 0.06 -0.15 0.01 0.00 0.04 44 6 0.15 -0.12 0.05 -0.05 0.06 -0.14 0.04 -0.05 0.12 45 6 0.12 -0.06 0.04 -0.01 0.04 -0.09 0.05 -0.09 0.12 46 1 0.15 -0.05 0.03 0.00 0.05 -0.08 0.07 -0.13 0.18 47 1 0.20 -0.15 0.07 -0.07 0.08 -0.18 0.05 -0.07 0.17 48 1 0.13 -0.19 0.07 -0.10 0.07 -0.19 -0.00 0.03 0.04 49 1 0.02 -0.13 0.05 -0.05 0.04 -0.10 -0.03 0.06 -0.08 50 1 0.07 0.06 -0.01 0.10 0.01 0.04 0.09 -0.19 0.16 51 1 -0.02 0.15 -0.05 0.16 -0.03 0.16 0.10 -0.22 0.12 52 1 -0.11 0.17 -0.06 0.16 -0.05 0.21 0.05 -0.14 -0.02 53 1 -0.11 0.10 -0.04 0.09 -0.04 0.14 -0.00 -0.04 -0.11 54 1 -0.04 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.08 4 5 6 B A B Frequencies -- 36.2600 38.7757 43.0662 Red. masses -- 6.7607 8.9192 6.1772 Frc consts -- 0.0052 0.0079 0.0068 IR Inten -- 6.6200 0.1141 0.4434 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.00 0.00 -0.00 -0.00 0.01 0.03 0.09 0.00 2 6 -0.11 0.01 -0.02 0.08 0.02 0.01 -0.00 0.05 -0.06 3 6 0.06 0.02 -0.02 0.11 0.02 0.01 -0.04 -0.03 -0.06 4 6 0.14 0.02 0.00 0.00 0.00 0.01 -0.06 -0.07 0.00 5 6 0.06 0.02 0.02 -0.11 -0.02 0.01 -0.04 -0.03 0.06 6 6 -0.11 0.01 0.02 -0.08 -0.02 0.01 -0.00 0.05 0.06 7 7 -0.12 0.02 0.04 -0.08 -0.01 0.03 -0.03 0.08 0.11 8 6 -0.08 -0.01 0.04 -0.04 -0.05 0.02 -0.00 0.06 0.04 9 6 -0.09 -0.03 0.06 -0.04 -0.09 0.04 -0.01 0.10 0.04 10 6 -0.04 -0.06 0.05 0.02 -0.13 0.03 0.01 0.07 -0.04 11 6 0.02 -0.07 0.02 0.08 -0.12 0.01 0.05 0.01 -0.12 12 6 0.04 -0.05 -0.02 0.08 -0.08 -0.01 0.06 -0.03 -0.12 13 6 -0.01 -0.02 -0.01 0.02 -0.04 0.00 0.03 0.00 -0.04 14 6 -0.00 0.00 -0.04 0.01 0.00 -0.01 0.03 -0.02 -0.01 15 6 -0.07 0.02 -0.02 -0.05 0.02 0.00 -0.01 0.03 0.08 16 6 -0.08 0.05 -0.04 -0.07 0.05 -0.01 -0.02 0.03 0.12 17 6 -0.01 0.05 -0.10 -0.04 0.07 -0.03 0.01 -0.03 0.07 18 6 0.05 0.03 -0.12 0.02 0.06 -0.05 0.04 -0.08 -0.02 19 6 0.06 0.00 -0.09 0.05 0.02 -0.03 0.05 -0.07 -0.06 20 1 0.11 -0.01 -0.11 0.09 0.01 -0.05 0.08 -0.11 -0.14 21 1 0.10 0.03 -0.17 0.05 0.07 -0.07 0.06 -0.13 -0.06 22 1 -0.02 0.07 -0.12 -0.05 0.10 -0.05 -0.00 -0.04 0.11 23 1 -0.13 0.07 -0.02 -0.12 0.06 0.00 -0.04 0.06 0.20 24 1 0.09 -0.06 -0.05 0.13 -0.07 -0.02 0.08 -0.08 -0.18 25 1 0.06 -0.09 0.01 0.13 -0.15 0.00 0.07 -0.01 -0.19 26 1 -0.05 -0.08 0.08 0.02 -0.16 0.04 0.01 0.10 -0.04 27 1 -0.13 -0.02 0.09 -0.09 -0.10 0.05 -0.03 0.16 0.11 28 6 0.15 0.01 0.06 -0.24 -0.05 -0.00 -0.06 -0.07 0.12 29 7 0.23 0.01 0.10 -0.37 -0.08 -0.02 -0.08 -0.11 0.17 30 1 0.27 0.02 0.00 0.00 0.00 0.01 -0.08 -0.13 0.00 31 6 0.15 0.01 -0.06 0.24 0.05 -0.00 -0.06 -0.07 -0.12 32 7 0.23 0.01 -0.10 0.37 0.08 -0.02 -0.08 -0.11 -0.17 33 7 -0.12 0.02 -0.04 0.08 0.01 0.03 -0.03 0.08 -0.11 34 6 -0.07 0.02 0.02 0.05 -0.02 0.00 -0.01 0.03 -0.08 35 6 -0.08 0.05 0.04 0.07 -0.05 -0.01 -0.02 0.03 -0.12 36 6 -0.01 0.05 0.10 0.04 -0.07 -0.03 0.01 -0.03 -0.07 37 6 0.05 0.03 0.12 -0.02 -0.06 -0.05 0.04 -0.08 0.02 38 6 0.06 0.00 0.09 -0.05 -0.02 -0.03 0.05 -0.07 0.06 39 6 -0.00 0.00 0.04 -0.01 -0.00 -0.01 0.03 -0.02 0.01 40 6 -0.01 -0.02 0.01 -0.02 0.04 0.00 0.03 0.00 0.04 41 6 -0.08 -0.01 -0.04 0.04 0.05 0.02 -0.00 0.06 -0.04 42 6 -0.09 -0.03 -0.06 0.04 0.09 0.04 -0.01 0.10 -0.04 43 6 -0.04 -0.06 -0.05 -0.02 0.13 0.03 0.01 0.07 0.04 44 6 0.02 -0.07 -0.02 -0.08 0.12 0.01 0.05 0.01 0.12 45 6 0.04 -0.05 0.02 -0.08 0.08 -0.01 0.06 -0.03 0.12 46 1 0.09 -0.06 0.05 -0.13 0.07 -0.02 0.08 -0.08 0.18 47 1 0.06 -0.09 -0.01 -0.13 0.15 0.00 0.07 -0.01 0.19 48 1 -0.05 -0.08 -0.08 -0.02 0.16 0.04 0.01 0.10 0.04 49 1 -0.13 -0.02 -0.09 0.09 0.10 0.05 -0.03 0.16 -0.11 50 1 0.11 -0.01 0.11 -0.09 -0.01 -0.05 0.08 -0.11 0.14 51 1 0.10 0.03 0.17 -0.05 -0.07 -0.07 0.06 -0.13 0.06 52 1 -0.02 0.07 0.12 0.05 -0.10 -0.05 -0.00 -0.04 -0.11 53 1 -0.13 0.07 0.02 0.12 -0.06 0.00 -0.04 0.06 -0.20 54 1 -0.30 -0.01 0.00 -0.00 -0.00 0.01 0.05 0.15 0.00 7 8 9 A A B Frequencies -- 88.5576 100.9057 103.2178 Red. masses -- 7.3602 4.3383 4.7473 Frc consts -- 0.0340 0.0260 0.0298 IR Inten -- 1.8199 0.6060 0.8327 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 -0.03 -0.00 2 6 0.08 0.02 0.01 0.02 -0.00 -0.02 0.01 -0.02 0.01 3 6 0.02 0.00 0.01 0.00 0.00 -0.02 0.02 -0.00 0.01 4 6 -0.00 0.00 0.00 -0.00 -0.00 -0.02 0.03 0.01 -0.00 5 6 -0.02 -0.00 0.01 -0.00 -0.00 -0.02 0.02 -0.00 -0.01 6 6 -0.08 -0.02 0.01 -0.02 0.00 -0.02 0.01 -0.02 -0.01 7 7 -0.14 -0.02 0.01 -0.03 0.01 -0.01 0.02 -0.02 -0.01 8 6 -0.10 -0.06 0.02 -0.01 0.01 -0.01 0.02 -0.02 -0.01 9 6 -0.08 -0.14 0.01 -0.08 0.06 0.08 -0.05 0.04 0.09 10 6 -0.02 -0.18 0.02 -0.10 0.08 0.11 -0.08 0.06 0.14 11 6 0.01 -0.14 0.05 -0.03 0.03 0.03 -0.03 0.02 0.07 12 6 -0.01 -0.06 0.05 0.04 -0.03 -0.07 0.05 -0.04 -0.04 13 6 -0.07 -0.03 0.04 0.05 -0.03 -0.08 0.07 -0.06 -0.06 14 6 -0.07 0.00 0.01 0.05 -0.02 -0.08 0.07 -0.06 -0.07 15 6 -0.11 -0.01 -0.02 -0.02 0.02 -0.02 0.02 -0.02 -0.00 16 6 -0.09 0.00 -0.09 -0.10 0.09 0.07 -0.06 0.03 0.11 17 6 -0.04 0.02 -0.13 -0.10 0.11 0.08 -0.09 0.05 0.14 18 6 -0.01 0.03 -0.10 -0.02 0.06 -0.00 -0.02 -0.00 0.05 19 6 -0.02 0.02 -0.03 0.06 -0.01 -0.09 0.06 -0.06 -0.05 20 1 0.01 0.03 -0.01 0.12 -0.04 -0.14 0.09 -0.09 -0.11 21 1 0.04 0.04 -0.13 -0.02 0.07 0.00 -0.04 0.01 0.08 22 1 -0.02 0.02 -0.19 -0.17 0.17 0.16 -0.16 0.10 0.23 23 1 -0.11 -0.01 -0.12 -0.16 0.13 0.14 -0.10 0.08 0.18 24 1 0.03 -0.03 0.07 0.09 -0.06 -0.12 0.08 -0.07 -0.08 25 1 0.06 -0.16 0.06 -0.04 0.04 0.05 -0.06 0.04 0.10 26 1 0.00 -0.24 0.00 -0.17 0.12 0.20 -0.15 0.12 0.23 27 1 -0.11 -0.19 -0.03 -0.12 0.10 0.15 -0.08 0.07 0.15 28 6 0.09 0.01 0.04 0.02 -0.00 -0.01 0.01 0.02 -0.05 29 7 0.24 0.01 0.10 0.07 -0.00 0.01 0.00 0.07 -0.13 30 1 -0.00 0.00 0.00 -0.00 -0.00 -0.02 0.03 0.02 -0.00 31 6 -0.09 -0.01 0.04 -0.02 0.00 -0.01 0.01 0.02 0.05 32 7 -0.24 -0.01 0.10 -0.07 0.00 0.01 0.00 0.07 0.13 33 7 0.14 0.02 0.01 0.03 -0.01 -0.01 0.02 -0.02 0.01 34 6 0.11 0.01 -0.02 0.02 -0.02 -0.02 0.02 -0.02 0.00 35 6 0.09 -0.00 -0.09 0.10 -0.09 0.07 -0.06 0.03 -0.11 36 6 0.04 -0.02 -0.13 0.10 -0.11 0.08 -0.09 0.05 -0.14 37 6 0.01 -0.03 -0.10 0.02 -0.06 -0.00 -0.02 -0.00 -0.05 38 6 0.02 -0.02 -0.03 -0.06 0.01 -0.09 0.06 -0.06 0.05 39 6 0.07 -0.00 0.01 -0.05 0.02 -0.08 0.07 -0.06 0.07 40 6 0.07 0.03 0.04 -0.05 0.03 -0.08 0.07 -0.06 0.06 41 6 0.10 0.06 0.02 0.01 -0.01 -0.01 0.02 -0.02 0.01 42 6 0.08 0.14 0.01 0.08 -0.06 0.08 -0.05 0.04 -0.09 43 6 0.02 0.18 0.02 0.10 -0.08 0.11 -0.08 0.06 -0.14 44 6 -0.01 0.14 0.05 0.03 -0.03 0.03 -0.03 0.02 -0.07 45 6 0.01 0.06 0.05 -0.04 0.03 -0.07 0.05 -0.04 0.04 46 1 -0.03 0.03 0.07 -0.09 0.06 -0.12 0.08 -0.07 0.08 47 1 -0.06 0.16 0.06 0.04 -0.04 0.05 -0.06 0.04 -0.10 48 1 -0.00 0.24 0.00 0.17 -0.12 0.20 -0.15 0.12 -0.23 49 1 0.11 0.19 -0.03 0.12 -0.10 0.15 -0.08 0.07 -0.15 50 1 -0.01 -0.03 -0.01 -0.12 0.04 -0.14 0.09 -0.09 0.11 51 1 -0.04 -0.04 -0.13 0.02 -0.07 0.00 -0.04 0.01 -0.08 52 1 0.02 -0.02 -0.19 0.17 -0.17 0.16 -0.16 0.10 -0.23 53 1 0.11 0.01 -0.12 0.16 -0.13 0.14 -0.10 0.08 -0.18 54 1 -0.00 0.00 0.01 0.00 0.00 -0.02 -0.02 -0.04 -0.00 10 11 12 A B B Frequencies -- 113.8128 123.1819 132.4014 Red. masses -- 11.2238 8.1440 7.4713 Frc consts -- 0.0857 0.0728 0.0772 IR Inten -- 13.3896 22.2644 5.6596 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 -0.03 -0.01 0.00 0.02 -0.05 -0.00 2 6 -0.01 -0.02 -0.02 0.05 0.01 0.01 0.02 -0.03 0.05 3 6 0.00 -0.01 -0.02 0.27 0.05 0.00 -0.01 -0.01 0.04 4 6 -0.00 -0.00 -0.04 0.43 0.08 0.00 -0.02 0.00 0.00 5 6 -0.00 0.01 -0.02 0.27 0.05 -0.00 -0.01 -0.01 -0.04 6 6 0.01 0.02 -0.02 0.05 0.01 -0.01 0.02 -0.03 -0.05 7 7 0.02 0.03 -0.04 -0.03 0.00 0.01 0.06 -0.05 -0.13 8 6 0.01 0.05 -0.03 -0.03 0.01 0.01 0.04 -0.03 -0.10 9 6 0.02 0.07 -0.05 -0.03 -0.01 0.02 -0.01 0.02 -0.04 10 6 0.01 0.07 -0.08 -0.01 -0.03 -0.00 -0.07 0.07 0.01 11 6 -0.00 0.06 -0.09 0.02 -0.03 -0.02 -0.06 0.06 -0.00 12 6 -0.01 0.05 -0.06 0.01 -0.02 -0.02 0.00 -0.00 -0.07 13 6 -0.00 0.04 -0.03 -0.02 0.00 0.00 0.05 -0.04 -0.11 14 6 -0.00 0.05 -0.02 -0.02 0.01 0.00 0.05 -0.03 -0.11 15 6 0.01 0.03 -0.04 -0.02 0.00 -0.01 0.06 -0.04 -0.13 16 6 0.02 0.04 -0.07 -0.03 0.01 -0.02 0.01 0.01 -0.12 17 6 0.01 0.06 -0.05 -0.02 0.03 -0.03 -0.06 0.11 -0.02 18 6 -0.01 0.08 -0.01 -0.01 0.03 -0.01 -0.08 0.14 0.04 19 6 -0.01 0.07 0.00 -0.01 0.02 0.00 -0.01 0.07 -0.01 20 1 -0.02 0.09 0.04 0.00 0.02 0.01 -0.01 0.09 0.04 21 1 -0.02 0.10 0.01 -0.00 0.04 -0.01 -0.14 0.21 0.14 22 1 0.02 0.06 -0.06 -0.02 0.03 -0.04 -0.11 0.15 0.02 23 1 0.03 0.02 -0.10 -0.04 0.01 -0.03 0.00 -0.01 -0.16 24 1 -0.03 0.03 -0.07 0.03 -0.02 -0.03 -0.01 -0.01 -0.08 25 1 -0.00 0.06 -0.12 0.04 -0.05 -0.04 -0.10 0.09 0.04 26 1 0.02 0.08 -0.10 -0.00 -0.04 -0.00 -0.11 0.12 0.07 27 1 0.04 0.09 -0.04 -0.05 -0.01 0.02 -0.00 0.04 -0.02 28 6 -0.02 -0.10 0.14 0.03 -0.01 -0.01 -0.00 -0.06 0.03 29 7 -0.02 -0.31 0.46 -0.32 -0.10 -0.03 0.02 -0.18 0.23 30 1 -0.00 -0.00 -0.04 0.55 0.11 0.00 -0.05 0.04 0.00 31 6 0.02 0.10 0.14 0.03 -0.01 0.01 -0.00 -0.06 -0.03 32 7 0.02 0.31 0.46 -0.32 -0.10 0.03 0.02 -0.18 -0.23 33 7 -0.02 -0.03 -0.04 -0.03 0.00 -0.01 0.06 -0.05 0.13 34 6 -0.01 -0.03 -0.04 -0.02 0.00 0.01 0.06 -0.04 0.13 35 6 -0.02 -0.04 -0.07 -0.03 0.01 0.02 0.01 0.01 0.12 36 6 -0.01 -0.06 -0.05 -0.02 0.03 0.03 -0.06 0.11 0.02 37 6 0.01 -0.08 -0.01 -0.01 0.03 0.01 -0.08 0.14 -0.04 38 6 0.01 -0.07 0.00 -0.01 0.02 -0.00 -0.01 0.07 0.01 39 6 0.00 -0.05 -0.02 -0.02 0.01 -0.00 0.05 -0.03 0.11 40 6 0.00 -0.04 -0.03 -0.02 0.00 -0.00 0.05 -0.04 0.11 41 6 -0.01 -0.05 -0.03 -0.03 0.01 -0.01 0.04 -0.03 0.10 42 6 -0.02 -0.07 -0.05 -0.03 -0.01 -0.02 -0.01 0.02 0.04 43 6 -0.01 -0.07 -0.08 -0.01 -0.03 0.00 -0.07 0.07 -0.01 44 6 0.00 -0.06 -0.09 0.02 -0.03 0.02 -0.06 0.06 0.00 45 6 0.01 -0.05 -0.06 0.01 -0.02 0.02 0.00 -0.00 0.07 46 1 0.03 -0.03 -0.07 0.03 -0.02 0.03 -0.01 -0.01 0.08 47 1 0.00 -0.06 -0.12 0.04 -0.05 0.04 -0.10 0.09 -0.04 48 1 -0.02 -0.08 -0.10 -0.00 -0.04 0.00 -0.11 0.12 -0.07 49 1 -0.04 -0.09 -0.04 -0.05 -0.01 -0.02 -0.00 0.04 0.02 50 1 0.02 -0.09 0.04 0.00 0.02 -0.01 -0.01 0.09 -0.04 51 1 0.02 -0.10 0.01 -0.00 0.04 0.01 -0.14 0.21 -0.14 52 1 -0.02 -0.06 -0.06 -0.02 0.03 0.04 -0.11 0.15 -0.02 53 1 -0.03 -0.02 -0.10 -0.04 0.01 0.03 0.00 -0.01 0.16 54 1 0.00 0.00 -0.01 -0.17 -0.05 0.00 0.05 -0.10 -0.00 13 14 15 A B A Frequencies -- 148.8944 150.2293 152.8034 Red. masses -- 4.2712 3.8121 4.9977 Frc consts -- 0.0558 0.0507 0.0688 IR Inten -- 0.1454 1.1815 0.0028 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.03 -0.01 -0.00 0.00 -0.00 0.00 -0.03 2 6 -0.02 0.01 -0.03 -0.01 -0.00 -0.01 -0.02 0.01 -0.03 3 6 -0.01 -0.00 -0.03 -0.01 -0.01 -0.01 -0.01 -0.00 -0.03 4 6 -0.00 -0.00 -0.03 -0.01 -0.02 0.00 0.00 0.00 -0.03 5 6 0.01 0.00 -0.03 -0.01 -0.01 0.01 0.01 0.00 -0.03 6 6 0.02 -0.01 -0.03 -0.01 -0.00 0.01 0.02 -0.01 -0.03 7 7 0.03 -0.02 -0.05 -0.01 0.00 0.02 0.04 -0.05 -0.07 8 6 0.05 -0.05 -0.07 -0.03 0.03 0.06 0.02 -0.05 -0.03 9 6 0.08 -0.11 -0.10 -0.08 0.07 0.12 -0.04 -0.05 0.06 10 6 0.03 -0.07 0.01 -0.03 0.03 0.04 -0.04 -0.05 0.11 11 6 -0.06 0.02 0.14 0.07 -0.05 -0.09 0.03 -0.07 0.06 12 6 -0.04 0.04 0.11 0.07 -0.06 -0.10 0.08 -0.07 -0.03 13 6 0.02 -0.02 -0.03 0.00 -0.01 0.01 0.05 -0.06 -0.06 14 6 0.03 -0.03 -0.04 -0.01 0.00 0.02 0.04 -0.06 -0.06 15 6 0.01 -0.01 -0.01 0.02 -0.02 -0.02 0.07 -0.08 -0.09 16 6 -0.04 0.01 0.09 0.08 -0.06 -0.09 0.09 -0.11 -0.08 17 6 -0.04 -0.02 0.08 0.04 -0.03 -0.04 -0.01 -0.07 0.03 18 6 0.02 -0.08 -0.03 -0.05 0.04 0.08 -0.11 -0.01 0.13 19 6 0.04 -0.08 -0.08 -0.07 0.05 0.10 -0.08 -0.02 0.07 20 1 0.06 -0.12 -0.15 -0.13 0.10 0.18 -0.16 0.02 0.13 21 1 0.04 -0.11 -0.06 -0.11 0.08 0.15 -0.21 0.05 0.25 22 1 -0.08 -0.00 0.14 0.07 -0.05 -0.08 -0.02 -0.07 0.05 23 1 -0.06 0.05 0.16 0.13 -0.10 -0.16 0.15 -0.14 -0.13 24 1 -0.09 0.11 0.20 0.13 -0.12 -0.18 0.14 -0.07 -0.06 25 1 -0.13 0.08 0.26 0.13 -0.10 -0.19 0.03 -0.07 0.08 26 1 0.04 -0.09 0.00 -0.06 0.06 0.07 -0.09 -0.03 0.18 27 1 0.11 -0.18 -0.19 -0.12 0.13 0.20 -0.09 -0.06 0.08 28 6 0.00 -0.02 -0.01 0.00 -0.00 -0.01 0.01 -0.01 -0.01 29 7 -0.01 -0.06 0.06 0.02 0.03 -0.05 -0.00 -0.05 0.04 30 1 0.00 -0.00 -0.03 -0.01 -0.02 0.00 0.00 0.00 -0.03 31 6 -0.00 0.02 -0.01 0.00 -0.00 0.01 -0.01 0.01 -0.01 32 7 0.01 0.06 0.06 0.02 0.03 0.05 0.00 0.05 0.04 33 7 -0.03 0.02 -0.05 -0.01 0.00 -0.02 -0.04 0.05 -0.07 34 6 -0.01 0.01 -0.01 0.02 -0.02 0.02 -0.07 0.08 -0.09 35 6 0.04 -0.01 0.09 0.08 -0.06 0.09 -0.09 0.11 -0.08 36 6 0.04 0.02 0.08 0.04 -0.03 0.04 0.01 0.07 0.03 37 6 -0.02 0.08 -0.03 -0.05 0.04 -0.08 0.11 0.01 0.13 38 6 -0.04 0.08 -0.08 -0.07 0.05 -0.10 0.08 0.02 0.07 39 6 -0.03 0.03 -0.04 -0.01 0.00 -0.02 -0.04 0.06 -0.06 40 6 -0.02 0.02 -0.03 0.00 -0.01 -0.01 -0.05 0.06 -0.06 41 6 -0.05 0.05 -0.07 -0.03 0.03 -0.06 -0.02 0.05 -0.03 42 6 -0.08 0.11 -0.10 -0.08 0.07 -0.12 0.04 0.05 0.06 43 6 -0.03 0.07 0.01 -0.03 0.03 -0.04 0.04 0.05 0.11 44 6 0.06 -0.02 0.14 0.07 -0.05 0.09 -0.03 0.07 0.06 45 6 0.04 -0.04 0.11 0.07 -0.06 0.10 -0.08 0.07 -0.03 46 1 0.09 -0.11 0.20 0.13 -0.12 0.18 -0.14 0.07 -0.06 47 1 0.13 -0.08 0.26 0.13 -0.10 0.19 -0.03 0.07 0.08 48 1 -0.04 0.09 0.00 -0.06 0.06 -0.07 0.09 0.03 0.18 49 1 -0.11 0.18 -0.19 -0.12 0.13 -0.20 0.09 0.06 0.08 50 1 -0.06 0.12 -0.15 -0.13 0.10 -0.18 0.16 -0.02 0.13 51 1 -0.04 0.11 -0.06 -0.11 0.08 -0.15 0.21 -0.05 0.25 52 1 0.08 0.00 0.14 0.07 -0.05 0.08 0.02 0.07 0.05 53 1 0.06 -0.05 0.16 0.13 -0.10 0.16 -0.15 0.14 -0.13 54 1 -0.00 -0.00 -0.03 -0.01 0.00 0.00 -0.00 0.00 -0.03 16 17 18 B A B Frequencies -- 185.7459 206.8727 249.3379 Red. masses -- 5.9603 5.9209 5.6737 Frc consts -- 0.1212 0.1493 0.2078 IR Inten -- 0.1913 5.1189 26.2414 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.08 -0.00 -0.00 0.00 0.16 0.47 0.07 0.00 2 6 -0.00 0.08 0.00 0.02 -0.00 0.12 0.19 0.02 0.02 3 6 -0.01 0.15 0.00 0.02 -0.02 0.14 0.03 -0.01 0.02 4 6 -0.00 0.16 -0.00 -0.00 0.00 0.13 -0.03 -0.01 0.00 5 6 -0.01 0.15 -0.00 -0.02 0.02 0.14 0.03 -0.01 -0.02 6 6 -0.00 0.08 -0.00 -0.02 0.00 0.12 0.19 0.02 -0.02 7 7 0.00 0.04 -0.04 0.01 -0.05 0.01 -0.01 0.00 -0.02 8 6 -0.01 0.01 -0.03 0.04 -0.07 -0.06 -0.06 0.01 -0.01 9 6 -0.03 -0.08 0.02 0.06 -0.04 -0.09 -0.08 -0.02 0.03 10 6 0.02 -0.10 0.10 -0.03 0.02 -0.06 -0.05 -0.05 0.04 11 6 0.06 -0.06 0.11 -0.12 0.05 0.01 0.02 -0.06 -0.00 12 6 0.09 -0.00 0.04 -0.08 -0.02 -0.02 0.01 -0.02 -0.02 13 6 0.02 0.02 -0.04 0.04 -0.09 -0.06 -0.05 0.02 0.00 14 6 0.00 0.01 -0.05 0.05 -0.08 -0.05 -0.06 0.02 0.01 15 6 0.02 0.00 -0.04 0.03 -0.08 -0.05 -0.06 0.01 0.02 16 6 0.06 -0.06 0.02 -0.01 -0.02 -0.11 -0.08 0.04 -0.00 17 6 -0.01 -0.12 0.06 -0.02 0.10 -0.05 -0.05 0.04 -0.04 18 6 -0.08 -0.11 0.06 -0.02 0.13 0.02 -0.01 0.02 -0.07 19 6 -0.09 -0.05 -0.01 0.05 0.03 0.01 -0.02 0.01 -0.03 20 1 -0.17 -0.05 -0.04 0.10 0.06 0.07 0.02 0.00 -0.05 21 1 -0.13 -0.13 0.10 -0.05 0.22 0.09 0.04 0.00 -0.12 22 1 0.00 -0.15 0.09 -0.06 0.15 -0.06 -0.04 0.04 -0.05 23 1 0.13 -0.06 0.05 -0.05 -0.04 -0.18 -0.08 0.03 -0.01 24 1 0.16 0.05 0.05 -0.15 -0.03 0.01 0.07 -0.02 -0.04 25 1 0.09 -0.07 0.16 -0.20 0.11 0.08 0.07 -0.10 -0.02 26 1 0.00 -0.14 0.14 -0.04 0.06 -0.06 -0.06 -0.07 0.07 27 1 -0.09 -0.14 -0.02 0.11 -0.03 -0.11 -0.11 -0.05 0.01 28 6 -0.02 0.14 0.03 -0.02 0.04 0.11 -0.01 -0.02 -0.02 29 7 -0.03 0.05 0.17 -0.03 0.12 0.00 0.05 -0.02 -0.00 30 1 0.01 0.15 -0.00 -0.00 0.00 0.13 -0.14 -0.01 0.00 31 6 -0.02 0.14 -0.03 0.02 -0.04 0.11 -0.01 -0.02 0.02 32 7 -0.03 0.05 -0.17 0.03 -0.12 0.00 0.05 -0.02 0.00 33 7 0.00 0.04 0.04 -0.01 0.05 0.01 -0.01 0.00 0.02 34 6 0.02 0.00 0.04 -0.03 0.08 -0.05 -0.06 0.01 -0.02 35 6 0.06 -0.06 -0.02 0.01 0.02 -0.11 -0.08 0.04 0.00 36 6 -0.01 -0.12 -0.06 0.02 -0.10 -0.05 -0.05 0.04 0.04 37 6 -0.08 -0.11 -0.06 0.02 -0.13 0.02 -0.01 0.02 0.07 38 6 -0.09 -0.05 0.01 -0.05 -0.03 0.01 -0.02 0.01 0.03 39 6 0.00 0.01 0.05 -0.05 0.08 -0.05 -0.06 0.02 -0.01 40 6 0.02 0.02 0.04 -0.04 0.09 -0.06 -0.05 0.02 -0.00 41 6 -0.01 0.01 0.03 -0.04 0.07 -0.06 -0.06 0.01 0.01 42 6 -0.03 -0.08 -0.02 -0.06 0.04 -0.09 -0.08 -0.02 -0.03 43 6 0.02 -0.10 -0.10 0.03 -0.02 -0.06 -0.05 -0.05 -0.04 44 6 0.06 -0.06 -0.11 0.12 -0.05 0.01 0.02 -0.06 0.00 45 6 0.09 -0.00 -0.04 0.08 0.02 -0.02 0.01 -0.02 0.02 46 1 0.16 0.05 -0.05 0.15 0.03 0.01 0.07 -0.02 0.04 47 1 0.09 -0.07 -0.16 0.20 -0.11 0.08 0.07 -0.10 0.02 48 1 0.00 -0.14 -0.14 0.04 -0.06 -0.06 -0.06 -0.07 -0.07 49 1 -0.09 -0.14 0.02 -0.11 0.03 -0.11 -0.11 -0.05 -0.01 50 1 -0.17 -0.05 0.04 -0.10 -0.06 0.07 0.02 0.00 0.05 51 1 -0.13 -0.13 -0.10 0.05 -0.22 0.09 0.04 0.00 0.12 52 1 0.00 -0.15 -0.09 0.06 -0.15 -0.06 -0.04 0.04 0.05 53 1 0.13 -0.06 -0.05 0.05 0.04 -0.18 -0.08 0.03 0.01 54 1 0.04 0.09 -0.00 -0.00 0.00 0.16 0.62 0.09 0.00 19 20 21 A B B Frequencies -- 277.5636 282.9430 287.0584 Red. masses -- 9.3907 6.1040 4.9677 Frc consts -- 0.4263 0.2879 0.2412 IR Inten -- 8.1222 1.6615 10.1296 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.01 0.11 0.15 -0.00 0.04 0.00 0.00 2 6 0.15 0.01 0.00 0.02 0.06 -0.12 0.02 0.00 -0.01 3 6 0.36 0.06 -0.00 0.01 0.02 -0.13 -0.01 0.04 -0.00 4 6 -0.00 0.00 -0.00 0.04 -0.04 -0.00 -0.01 0.04 0.00 5 6 -0.36 -0.06 -0.00 0.01 0.02 0.13 -0.01 0.04 0.00 6 6 -0.15 -0.01 0.00 0.02 0.06 0.12 0.02 0.00 0.01 7 7 -0.02 0.04 0.00 -0.09 0.04 0.14 0.01 -0.03 -0.00 8 6 0.06 -0.01 -0.07 0.02 -0.05 -0.01 -0.08 0.04 0.13 9 6 0.05 0.01 -0.05 0.05 -0.07 -0.07 -0.05 0.03 0.08 10 6 0.01 0.05 0.03 -0.02 -0.02 -0.02 0.05 -0.05 -0.09 11 6 0.02 0.07 0.05 -0.11 0.02 0.05 0.01 -0.04 -0.07 12 6 0.07 0.03 -0.03 -0.04 -0.05 -0.03 -0.10 0.03 0.09 13 6 0.07 0.01 -0.07 0.05 -0.10 -0.07 -0.07 0.02 0.11 14 6 -0.00 0.06 -0.01 0.06 -0.10 -0.04 0.07 -0.07 -0.05 15 6 -0.01 0.08 0.03 -0.01 -0.06 0.02 0.08 -0.09 -0.09 16 6 0.04 0.01 0.03 0.02 -0.05 -0.08 0.03 -0.04 -0.05 17 6 0.05 -0.07 -0.01 0.02 0.03 -0.05 -0.06 0.07 0.08 18 6 -0.02 -0.05 0.02 -0.02 0.09 0.06 0.00 0.04 0.04 19 6 -0.07 0.02 0.02 0.04 0.00 0.03 0.11 -0.06 -0.07 20 1 -0.14 0.03 0.01 0.08 0.02 0.08 0.16 -0.07 -0.08 21 1 -0.04 -0.08 0.02 -0.07 0.16 0.14 -0.04 0.09 0.11 22 1 0.11 -0.14 -0.05 0.02 0.04 -0.09 -0.17 0.16 0.20 23 1 0.10 0.01 0.05 0.01 -0.09 -0.16 0.01 -0.04 -0.05 24 1 0.08 0.04 -0.02 -0.07 -0.06 -0.01 -0.14 0.02 0.10 25 1 -0.02 0.10 0.12 -0.19 0.08 0.14 0.07 -0.09 -0.16 26 1 -0.03 0.07 0.10 -0.03 0.01 -0.03 0.14 -0.11 -0.23 27 1 0.04 0.01 -0.04 0.08 -0.08 -0.09 -0.02 0.04 0.08 28 6 -0.30 -0.04 0.01 -0.01 0.02 0.15 -0.02 0.05 0.00 29 7 0.19 0.09 0.03 -0.03 0.13 -0.01 -0.00 0.03 0.04 30 1 -0.00 0.00 -0.00 0.07 -0.18 -0.00 -0.02 0.03 0.00 31 6 0.30 0.04 0.01 -0.01 0.02 -0.15 -0.02 0.05 -0.00 32 7 -0.19 -0.09 0.03 -0.03 0.13 0.01 -0.00 0.03 -0.04 33 7 0.02 -0.04 0.00 -0.09 0.04 -0.14 0.01 -0.03 0.00 34 6 0.01 -0.08 0.03 -0.01 -0.06 -0.02 0.08 -0.09 0.09 35 6 -0.04 -0.01 0.03 0.02 -0.05 0.08 0.03 -0.04 0.05 36 6 -0.05 0.07 -0.01 0.02 0.03 0.05 -0.06 0.07 -0.08 37 6 0.02 0.05 0.02 -0.02 0.09 -0.06 0.00 0.04 -0.04 38 6 0.07 -0.02 0.02 0.04 0.00 -0.03 0.11 -0.06 0.07 39 6 0.00 -0.06 -0.01 0.06 -0.10 0.04 0.07 -0.07 0.05 40 6 -0.07 -0.01 -0.07 0.05 -0.10 0.07 -0.07 0.02 -0.11 41 6 -0.06 0.01 -0.07 0.02 -0.05 0.01 -0.08 0.04 -0.13 42 6 -0.05 -0.01 -0.05 0.05 -0.07 0.07 -0.05 0.03 -0.08 43 6 -0.01 -0.05 0.03 -0.02 -0.02 0.02 0.05 -0.05 0.09 44 6 -0.02 -0.07 0.05 -0.11 0.02 -0.05 0.01 -0.04 0.07 45 6 -0.07 -0.03 -0.03 -0.04 -0.05 0.03 -0.10 0.03 -0.09 46 1 -0.08 -0.04 -0.02 -0.07 -0.06 0.01 -0.14 0.02 -0.10 47 1 0.02 -0.10 0.12 -0.19 0.08 -0.14 0.07 -0.09 0.16 48 1 0.03 -0.07 0.10 -0.03 0.01 0.03 0.14 -0.11 0.23 49 1 -0.04 -0.01 -0.04 0.08 -0.08 0.09 -0.02 0.04 -0.08 50 1 0.14 -0.03 0.01 0.08 0.02 -0.08 0.16 -0.07 0.08 51 1 0.04 0.08 0.02 -0.07 0.16 -0.14 -0.04 0.09 -0.11 52 1 -0.11 0.14 -0.05 0.02 0.04 0.09 -0.17 0.16 -0.20 53 1 -0.10 -0.01 0.05 0.01 -0.09 0.16 0.01 -0.04 0.05 54 1 0.00 -0.00 0.01 0.15 0.29 -0.00 0.07 0.02 0.00 22 23 24 A B A Frequencies -- 288.7278 292.3143 296.0181 Red. masses -- 5.0904 6.4628 6.4175 Frc consts -- 0.2500 0.3254 0.3313 IR Inten -- 0.9771 3.3989 3.7275 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.01 0.01 -0.05 0.00 -0.00 0.00 0.13 2 6 0.03 0.01 -0.01 0.01 -0.04 0.01 -0.01 -0.07 0.07 3 6 0.09 0.02 -0.01 -0.02 0.13 0.02 -0.07 -0.06 0.10 4 6 -0.00 -0.00 -0.01 -0.01 0.16 0.00 0.00 -0.00 0.06 5 6 -0.09 -0.02 -0.01 -0.02 0.13 -0.02 0.07 0.06 0.10 6 6 -0.03 -0.01 -0.01 0.01 -0.04 -0.01 0.01 0.07 0.07 7 7 -0.00 -0.00 -0.00 0.06 -0.09 -0.04 -0.01 0.07 -0.03 8 6 -0.08 0.06 0.11 0.05 -0.09 0.02 -0.05 0.10 -0.06 9 6 -0.04 0.04 0.06 0.03 -0.01 0.04 -0.05 0.02 -0.04 10 6 0.07 -0.04 -0.09 -0.06 0.05 0.01 0.04 -0.03 0.04 11 6 0.03 -0.02 -0.04 -0.06 -0.03 -0.07 0.10 0.02 0.06 12 6 -0.07 0.06 0.10 -0.05 -0.10 -0.05 0.09 0.11 0.02 13 6 -0.06 0.05 0.09 -0.00 -0.09 0.06 -0.01 0.13 -0.07 14 6 0.07 -0.04 -0.08 -0.03 -0.04 0.14 -0.02 0.09 -0.10 15 6 0.10 -0.06 -0.11 -0.04 -0.04 0.10 0.01 0.08 -0.07 16 6 0.06 -0.04 -0.05 -0.07 -0.00 0.07 0.03 0.04 -0.03 17 6 -0.06 0.04 0.10 0.05 0.03 -0.02 -0.05 -0.04 -0.00 18 6 -0.03 0.02 0.05 0.12 0.02 -0.02 -0.11 -0.05 -0.04 19 6 0.08 -0.06 -0.09 0.06 0.02 0.11 -0.11 -0.00 -0.11 20 1 0.09 -0.07 -0.12 0.12 0.03 0.16 -0.18 -0.01 -0.16 21 1 -0.10 0.06 0.13 0.21 0.01 -0.11 -0.15 -0.08 -0.02 22 1 -0.16 0.11 0.23 0.07 0.04 -0.11 -0.04 -0.08 0.06 23 1 0.06 -0.03 -0.04 -0.12 -0.00 0.05 0.09 0.05 0.01 24 1 -0.10 0.07 0.12 -0.10 -0.17 -0.09 0.18 0.17 0.05 25 1 0.09 -0.06 -0.13 -0.09 -0.02 -0.11 0.15 -0.00 0.10 26 1 0.17 -0.12 -0.22 -0.10 0.14 0.04 0.05 -0.12 0.05 27 1 -0.03 0.05 0.06 0.07 0.05 0.08 -0.11 -0.06 -0.08 28 6 -0.08 -0.02 -0.01 -0.03 0.17 -0.04 0.05 0.07 0.13 29 7 0.06 0.02 0.00 -0.02 0.06 0.14 -0.08 0.10 0.02 30 1 -0.00 -0.00 -0.01 -0.00 0.16 0.00 0.00 -0.00 0.06 31 6 0.08 0.02 -0.01 -0.03 0.17 0.04 -0.05 -0.07 0.13 32 7 -0.06 -0.02 0.00 -0.02 0.06 -0.14 0.08 -0.10 0.02 33 7 0.00 0.00 -0.00 0.06 -0.09 0.04 0.01 -0.07 -0.03 34 6 -0.10 0.06 -0.11 -0.04 -0.04 -0.10 -0.01 -0.08 -0.07 35 6 -0.06 0.04 -0.05 -0.07 -0.00 -0.07 -0.03 -0.04 -0.03 36 6 0.06 -0.04 0.10 0.05 0.03 0.02 0.05 0.04 -0.00 37 6 0.03 -0.02 0.05 0.12 0.02 0.02 0.11 0.05 -0.04 38 6 -0.08 0.06 -0.09 0.06 0.02 -0.11 0.11 0.00 -0.11 39 6 -0.07 0.04 -0.08 -0.03 -0.04 -0.14 0.02 -0.09 -0.10 40 6 0.06 -0.05 0.09 -0.00 -0.09 -0.06 0.01 -0.13 -0.07 41 6 0.08 -0.06 0.11 0.05 -0.09 -0.02 0.05 -0.10 -0.06 42 6 0.04 -0.04 0.06 0.03 -0.01 -0.04 0.05 -0.02 -0.04 43 6 -0.07 0.04 -0.09 -0.06 0.05 -0.01 -0.04 0.03 0.04 44 6 -0.03 0.02 -0.04 -0.06 -0.03 0.07 -0.10 -0.02 0.06 45 6 0.07 -0.06 0.10 -0.05 -0.10 0.05 -0.09 -0.11 0.02 46 1 0.10 -0.07 0.12 -0.10 -0.17 0.09 -0.18 -0.17 0.05 47 1 -0.09 0.06 -0.13 -0.09 -0.02 0.11 -0.15 0.00 0.10 48 1 -0.17 0.12 -0.22 -0.10 0.14 -0.04 -0.05 0.12 0.05 49 1 0.03 -0.05 0.06 0.07 0.05 -0.08 0.11 0.06 -0.08 50 1 -0.09 0.07 -0.12 0.12 0.03 -0.16 0.18 0.01 -0.16 51 1 0.10 -0.06 0.13 0.21 0.01 0.11 0.15 0.08 -0.02 52 1 0.16 -0.11 0.23 0.07 0.04 0.11 0.04 0.08 0.06 53 1 -0.06 0.03 -0.04 -0.12 -0.00 -0.05 -0.09 -0.05 0.01 54 1 -0.00 -0.00 -0.01 0.02 -0.03 0.00 -0.00 0.00 0.13 25 26 27 A B B Frequencies -- 365.7026 404.6417 429.2160 Red. masses -- 7.5717 8.1696 4.1316 Frc consts -- 0.5966 0.7881 0.4485 IR Inten -- 2.6153 0.5782 4.0614 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.08 -0.08 0.03 0.00 0.08 -0.01 0.00 2 6 0.05 0.01 -0.02 0.02 0.01 -0.09 -0.05 -0.03 -0.01 3 6 -0.06 0.04 -0.03 0.03 -0.01 -0.16 -0.06 -0.01 -0.01 4 6 0.00 0.00 0.00 -0.06 -0.12 -0.00 0.16 0.03 -0.00 5 6 0.06 -0.04 -0.03 0.03 -0.01 0.16 -0.06 -0.01 0.01 6 6 -0.05 -0.01 -0.02 0.02 0.01 0.09 -0.05 -0.03 0.01 7 7 -0.23 0.15 0.26 0.18 -0.11 -0.17 -0.01 -0.02 0.00 8 6 -0.03 0.04 0.05 0.04 -0.02 -0.06 0.07 -0.04 -0.02 9 6 0.04 -0.00 -0.05 -0.02 0.02 0.02 0.02 0.10 0.09 10 6 0.05 -0.00 -0.05 -0.01 0.01 0.05 0.11 0.04 -0.02 11 6 -0.04 0.08 0.08 0.06 -0.04 -0.04 0.08 0.04 -0.01 12 6 0.03 0.01 -0.01 0.00 0.02 0.02 -0.01 0.03 0.11 13 6 0.08 -0.04 -0.08 -0.05 0.04 0.04 0.07 -0.06 -0.03 14 6 0.08 -0.03 -0.09 -0.06 0.02 0.04 0.02 -0.04 -0.03 15 6 -0.04 0.05 0.05 0.04 -0.05 -0.06 -0.03 -0.02 -0.01 16 6 0.06 -0.03 -0.05 -0.05 0.03 -0.00 -0.09 0.02 -0.01 17 6 0.04 -0.04 -0.02 -0.06 0.03 -0.01 -0.06 -0.03 -0.08 18 6 -0.07 0.04 0.10 0.00 -0.03 -0.10 -0.06 -0.02 -0.04 19 6 0.02 -0.01 -0.03 -0.06 0.00 0.01 -0.06 -0.03 0.03 20 1 0.01 -0.02 -0.05 -0.07 0.02 0.04 -0.10 0.00 0.07 21 1 -0.16 0.10 0.21 0.06 -0.06 -0.17 -0.04 0.02 -0.04 22 1 0.08 -0.07 -0.07 -0.10 0.04 0.05 -0.03 -0.06 -0.11 23 1 0.12 -0.06 -0.09 -0.11 0.05 0.03 -0.12 0.04 0.02 24 1 0.02 0.01 -0.00 0.02 0.04 0.04 -0.13 0.10 0.24 25 1 -0.12 0.14 0.18 0.11 -0.08 -0.10 0.03 0.06 -0.03 26 1 0.09 -0.04 -0.10 -0.05 0.03 0.10 0.12 0.03 -0.03 27 1 0.07 -0.02 -0.08 -0.05 0.02 0.03 -0.05 0.21 0.24 28 6 0.08 -0.04 -0.07 0.09 -0.04 0.30 -0.11 -0.01 0.00 29 7 -0.01 -0.09 -0.04 -0.08 0.14 -0.02 0.04 0.03 0.02 30 1 0.00 0.00 0.00 -0.10 -0.31 -0.00 0.38 0.06 -0.00 31 6 -0.08 0.04 -0.07 0.09 -0.04 -0.30 -0.11 -0.01 -0.00 32 7 0.01 0.09 -0.04 -0.08 0.14 0.02 0.04 0.03 -0.02 33 7 0.23 -0.15 0.26 0.18 -0.11 0.17 -0.01 -0.02 -0.00 34 6 0.04 -0.05 0.05 0.04 -0.05 0.06 -0.03 -0.02 0.01 35 6 -0.06 0.03 -0.05 -0.05 0.03 0.00 -0.09 0.02 0.01 36 6 -0.04 0.04 -0.02 -0.06 0.03 0.01 -0.06 -0.03 0.08 37 6 0.07 -0.04 0.10 0.00 -0.03 0.10 -0.06 -0.02 0.04 38 6 -0.02 0.01 -0.03 -0.06 0.00 -0.01 -0.06 -0.03 -0.03 39 6 -0.08 0.03 -0.09 -0.06 0.02 -0.04 0.02 -0.04 0.03 40 6 -0.08 0.04 -0.08 -0.05 0.04 -0.04 0.07 -0.06 0.03 41 6 0.03 -0.04 0.05 0.04 -0.02 0.06 0.07 -0.04 0.02 42 6 -0.04 0.00 -0.05 -0.02 0.02 -0.02 0.02 0.10 -0.09 43 6 -0.05 0.00 -0.05 -0.01 0.01 -0.05 0.11 0.04 0.02 44 6 0.04 -0.08 0.08 0.06 -0.04 0.04 0.08 0.04 0.01 45 6 -0.03 -0.01 -0.01 0.00 0.02 -0.02 -0.01 0.03 -0.11 46 1 -0.02 -0.01 -0.00 0.02 0.04 -0.04 -0.13 0.10 -0.24 47 1 0.12 -0.14 0.18 0.11 -0.08 0.10 0.03 0.06 0.03 48 1 -0.09 0.04 -0.10 -0.05 0.03 -0.10 0.12 0.03 0.03 49 1 -0.07 0.02 -0.08 -0.05 0.02 -0.03 -0.05 0.21 -0.24 50 1 -0.01 0.02 -0.05 -0.07 0.02 -0.04 -0.10 0.00 -0.07 51 1 0.16 -0.10 0.21 0.06 -0.06 0.17 -0.04 0.02 0.04 52 1 -0.08 0.07 -0.07 -0.10 0.04 -0.05 -0.03 -0.06 0.11 53 1 -0.12 0.06 -0.09 -0.11 0.05 -0.03 -0.12 0.04 -0.02 54 1 -0.00 -0.00 -0.08 -0.09 0.16 0.00 0.22 0.04 0.00 28 29 30 A B A Frequencies -- 431.2805 433.6688 433.9562 Red. masses -- 3.7730 3.6957 4.1225 Frc consts -- 0.4135 0.4095 0.4574 IR Inten -- 2.5664 4.8740 9.7647 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.01 0.02 -0.00 0.00 0.00 0.00 2 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.01 3 6 -0.01 0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.00 4 6 0.00 0.00 0.01 0.02 -0.01 0.00 -0.00 -0.00 -0.02 5 6 0.01 -0.01 0.00 -0.00 -0.01 0.00 0.00 0.02 -0.00 6 6 -0.01 -0.01 0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.01 7 7 -0.00 -0.02 0.00 0.00 0.01 -0.02 -0.02 0.02 -0.00 8 6 0.07 -0.04 -0.02 -0.03 0.00 -0.02 -0.05 0.01 -0.02 9 6 0.00 0.10 0.10 -0.10 -0.02 0.03 -0.10 -0.04 0.02 10 6 0.11 0.03 -0.03 -0.04 -0.08 -0.06 -0.06 -0.09 -0.06 11 6 0.07 0.02 -0.01 -0.05 -0.04 -0.02 -0.06 -0.04 -0.02 12 6 -0.02 0.03 0.12 -0.07 0.04 0.00 -0.07 0.03 -0.02 13 6 0.08 -0.07 -0.05 0.02 -0.01 -0.07 0.01 -0.00 -0.07 14 6 0.03 -0.06 -0.05 0.08 -0.02 -0.09 0.08 -0.01 -0.10 15 6 -0.02 -0.04 -0.02 0.07 -0.01 -0.06 0.08 0.01 -0.05 16 6 -0.11 0.03 0.01 -0.01 0.06 0.13 0.02 0.06 0.14 17 6 -0.05 -0.04 -0.10 0.11 -0.02 -0.00 0.14 -0.02 0.02 18 6 -0.05 -0.02 -0.05 0.07 -0.01 0.00 0.08 -0.00 0.02 19 6 -0.08 -0.01 0.05 -0.04 0.09 0.08 -0.02 0.10 0.07 20 1 -0.15 0.04 0.15 -0.19 0.20 0.26 -0.17 0.20 0.24 21 1 -0.03 0.03 -0.05 0.04 -0.04 0.03 0.03 -0.04 0.05 22 1 -0.02 -0.06 -0.13 0.12 -0.03 -0.01 0.15 -0.03 0.00 23 1 -0.20 0.08 0.08 -0.12 0.17 0.32 -0.08 0.16 0.32 24 1 -0.15 0.12 0.27 -0.11 0.08 0.07 -0.09 0.06 0.03 25 1 0.03 0.04 -0.03 -0.02 -0.05 0.02 -0.03 -0.05 0.03 26 1 0.13 0.01 -0.05 -0.01 -0.10 -0.10 -0.03 -0.11 -0.11 27 1 -0.07 0.21 0.26 -0.15 -0.01 0.08 -0.14 -0.04 0.04 28 6 0.01 -0.01 -0.01 -0.01 -0.02 0.02 0.01 0.02 0.02 29 7 0.00 -0.02 -0.01 0.01 -0.00 -0.01 -0.01 0.02 0.01 30 1 0.00 0.00 0.01 0.03 -0.00 0.00 -0.00 -0.00 -0.02 31 6 -0.01 0.01 -0.01 -0.01 -0.02 -0.02 -0.01 -0.02 0.02 32 7 -0.00 0.02 -0.01 0.01 -0.00 0.01 0.01 -0.02 0.01 33 7 0.00 0.02 0.00 0.00 0.01 0.02 0.02 -0.02 -0.00 34 6 0.02 0.04 -0.02 0.07 -0.01 0.06 -0.08 -0.01 -0.05 35 6 0.11 -0.03 0.01 -0.01 0.06 -0.13 -0.02 -0.06 0.14 36 6 0.05 0.04 -0.10 0.11 -0.02 0.00 -0.14 0.02 0.02 37 6 0.05 0.02 -0.05 0.07 -0.01 -0.00 -0.08 0.00 0.02 38 6 0.08 0.01 0.05 -0.04 0.09 -0.08 0.02 -0.10 0.07 39 6 -0.03 0.06 -0.05 0.08 -0.02 0.09 -0.08 0.01 -0.10 40 6 -0.08 0.07 -0.05 0.02 -0.01 0.07 -0.01 0.00 -0.07 41 6 -0.07 0.04 -0.02 -0.03 0.00 0.02 0.05 -0.01 -0.02 42 6 -0.00 -0.10 0.10 -0.10 -0.02 -0.03 0.10 0.04 0.02 43 6 -0.11 -0.03 -0.03 -0.04 -0.08 0.06 0.06 0.09 -0.06 44 6 -0.07 -0.02 -0.01 -0.05 -0.04 0.02 0.06 0.04 -0.02 45 6 0.02 -0.03 0.12 -0.07 0.04 -0.00 0.07 -0.03 -0.02 46 1 0.15 -0.12 0.27 -0.11 0.08 -0.07 0.09 -0.06 0.03 47 1 -0.03 -0.04 -0.03 -0.02 -0.05 -0.02 0.03 0.05 0.03 48 1 -0.13 -0.01 -0.05 -0.01 -0.10 0.10 0.03 0.11 -0.11 49 1 0.07 -0.21 0.26 -0.15 -0.01 -0.08 0.14 0.04 0.04 50 1 0.15 -0.04 0.15 -0.19 0.20 -0.26 0.17 -0.20 0.24 51 1 0.03 -0.03 -0.05 0.04 -0.04 -0.03 -0.03 0.04 0.05 52 1 0.02 0.06 -0.13 0.12 -0.03 0.01 -0.15 0.03 0.00 53 1 0.20 -0.08 0.08 -0.12 0.17 -0.32 0.08 -0.16 0.32 54 1 0.00 0.00 -0.00 0.02 0.01 -0.00 -0.00 -0.00 0.00 31 32 33 B A B Frequencies -- 438.3726 452.0054 452.1446 Red. masses -- 4.3732 3.2499 3.2775 Frc consts -- 0.4951 0.3912 0.3948 IR Inten -- 18.0345 9.8003 17.8341 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 2 6 -0.10 -0.02 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 3 6 -0.09 -0.03 -0.02 0.00 0.01 0.00 -0.01 -0.00 0.00 4 6 0.27 0.03 0.00 -0.00 -0.00 0.01 0.04 0.01 0.00 5 6 -0.09 -0.03 0.02 -0.00 -0.01 0.00 -0.01 -0.00 -0.00 6 6 -0.10 -0.02 0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 7 7 0.02 -0.03 -0.06 -0.00 -0.01 0.01 -0.01 -0.01 0.01 8 6 -0.01 -0.01 -0.02 -0.06 0.06 0.11 -0.06 0.06 0.11 9 6 -0.01 -0.05 -0.05 0.08 -0.01 -0.07 0.09 -0.01 -0.07 10 6 -0.07 -0.01 0.01 0.02 0.04 0.03 0.02 0.05 0.03 11 6 -0.02 -0.01 -0.02 -0.01 0.05 0.05 -0.01 0.05 0.05 12 6 0.00 -0.00 -0.05 0.07 -0.05 -0.05 0.07 -0.05 -0.05 13 6 -0.04 0.04 0.03 -0.04 0.03 0.08 -0.04 0.03 0.08 14 6 -0.03 0.07 0.04 0.04 -0.05 -0.05 0.04 -0.05 -0.05 15 6 0.02 0.04 -0.00 0.06 -0.07 -0.09 0.06 -0.07 -0.09 16 6 0.08 -0.01 0.00 -0.08 0.03 0.02 -0.07 0.03 0.02 17 6 0.03 0.02 0.08 -0.03 -0.01 -0.04 -0.03 -0.01 -0.04 18 6 0.04 -0.00 0.03 0.00 -0.02 -0.06 0.00 -0.03 -0.05 19 6 0.04 0.02 -0.04 -0.06 0.01 0.06 -0.05 0.00 0.05 20 1 0.07 -0.02 -0.12 -0.17 0.10 0.22 -0.17 0.09 0.20 21 1 0.03 -0.05 0.01 0.01 0.01 -0.04 0.01 0.01 -0.04 22 1 0.01 0.03 0.11 -0.07 0.02 0.00 -0.07 0.02 0.01 23 1 0.16 -0.04 -0.03 -0.20 0.11 0.16 -0.18 0.11 0.16 24 1 0.04 -0.04 -0.11 0.20 -0.16 -0.22 0.21 -0.17 -0.23 25 1 0.01 -0.03 -0.02 -0.02 0.05 0.02 -0.02 0.05 0.02 26 1 -0.10 0.02 0.05 0.05 0.02 -0.01 0.05 0.02 -0.01 27 1 0.01 -0.08 -0.09 0.20 -0.11 -0.22 0.21 -0.11 -0.23 28 6 -0.17 -0.07 0.05 -0.01 -0.02 -0.00 -0.04 -0.00 -0.01 29 7 0.06 0.04 -0.01 0.01 -0.01 -0.01 0.01 0.01 0.00 30 1 0.62 0.08 0.00 -0.00 -0.00 0.01 0.07 0.02 0.00 31 6 -0.17 -0.07 -0.05 0.01 0.02 -0.00 -0.04 -0.00 0.01 32 7 0.06 0.04 0.01 -0.01 0.01 -0.01 0.01 0.01 -0.00 33 7 0.02 -0.03 0.06 0.00 0.01 0.01 -0.01 -0.01 -0.01 34 6 0.02 0.04 0.00 -0.06 0.07 -0.09 0.06 -0.07 0.09 35 6 0.08 -0.01 -0.00 0.08 -0.03 0.02 -0.07 0.03 -0.02 36 6 0.03 0.02 -0.08 0.03 0.01 -0.04 -0.03 -0.01 0.04 37 6 0.04 -0.00 -0.03 -0.00 0.02 -0.06 0.00 -0.03 0.05 38 6 0.04 0.02 0.04 0.06 -0.01 0.06 -0.05 0.00 -0.05 39 6 -0.03 0.07 -0.04 -0.04 0.05 -0.05 0.04 -0.05 0.05 40 6 -0.04 0.04 -0.03 0.04 -0.03 0.08 -0.04 0.03 -0.08 41 6 -0.01 -0.01 0.02 0.06 -0.06 0.11 -0.06 0.06 -0.11 42 6 -0.01 -0.05 0.05 -0.08 0.01 -0.07 0.09 -0.01 0.07 43 6 -0.07 -0.01 -0.01 -0.02 -0.04 0.03 0.02 0.05 -0.03 44 6 -0.02 -0.01 0.02 0.01 -0.05 0.05 -0.01 0.05 -0.05 45 6 0.00 -0.00 0.05 -0.07 0.05 -0.05 0.07 -0.05 0.05 46 1 0.04 -0.04 0.11 -0.20 0.16 -0.22 0.21 -0.17 0.23 47 1 0.01 -0.03 0.02 0.02 -0.05 0.02 -0.02 0.05 -0.02 48 1 -0.10 0.02 -0.05 -0.05 -0.02 -0.01 0.05 0.02 0.01 49 1 0.01 -0.08 0.09 -0.20 0.11 -0.22 0.21 -0.11 0.23 50 1 0.07 -0.02 0.12 0.17 -0.10 0.22 -0.17 0.09 -0.20 51 1 0.03 -0.05 -0.01 -0.01 -0.01 -0.04 0.01 0.01 0.04 52 1 0.01 0.03 -0.11 0.07 -0.02 0.00 -0.07 0.02 -0.01 53 1 0.16 -0.04 0.03 0.20 -0.11 0.16 -0.18 0.11 -0.16 54 1 0.30 0.07 -0.00 -0.00 -0.00 -0.00 0.03 -0.01 -0.00 34 35 36 A A B Frequencies -- 495.9795 519.9940 526.3586 Red. masses -- 11.1450 7.1980 5.1723 Frc consts -- 1.6153 1.1467 0.8443 IR Inten -- 7.4251 3.3628 10.1289 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 -0.00 0.00 0.00 0.15 0.01 0.00 2 6 0.11 -0.01 -0.07 0.26 0.04 -0.02 -0.13 -0.03 0.00 3 6 0.04 -0.17 -0.07 0.08 0.03 -0.01 -0.12 -0.03 0.01 4 6 -0.00 0.00 -0.17 0.00 0.00 -0.04 -0.01 -0.00 -0.00 5 6 -0.04 0.17 -0.07 -0.08 -0.03 -0.01 -0.12 -0.03 -0.01 6 6 -0.11 0.01 -0.07 -0.26 -0.04 -0.02 -0.13 -0.03 -0.00 7 7 -0.06 0.02 -0.01 -0.04 -0.03 -0.06 -0.01 -0.01 -0.00 8 6 0.01 -0.02 0.07 0.06 -0.10 0.06 0.03 -0.05 0.07 9 6 0.06 0.01 0.02 0.10 -0.02 0.04 0.07 -0.02 0.05 10 6 0.04 0.04 -0.01 -0.00 0.05 0.00 0.01 0.02 -0.01 11 6 -0.01 0.03 0.00 -0.03 -0.01 -0.04 -0.05 -0.02 -0.01 12 6 0.01 -0.05 0.01 -0.04 -0.09 0.03 -0.04 -0.08 0.01 13 6 0.02 -0.04 0.05 0.02 -0.06 0.10 0.01 -0.05 0.05 14 6 0.02 -0.00 0.00 0.01 0.10 -0.03 0.00 0.06 -0.05 15 6 -0.03 0.01 -0.01 0.04 0.09 -0.09 0.03 0.08 -0.03 16 6 -0.02 -0.02 -0.00 0.07 0.06 -0.01 0.05 0.07 0.00 17 6 -0.01 -0.03 -0.00 0.00 -0.02 0.05 0.02 -0.01 0.01 18 6 0.01 -0.01 0.03 -0.01 -0.05 -0.02 -0.05 -0.01 -0.03 19 6 0.02 -0.01 0.01 -0.05 0.05 -0.05 -0.06 0.03 -0.07 20 1 0.00 -0.01 -0.00 -0.15 0.04 -0.10 -0.12 0.03 -0.10 21 1 0.01 0.01 0.05 -0.04 -0.11 -0.03 -0.09 -0.06 -0.01 22 1 -0.01 -0.02 -0.03 -0.02 -0.04 0.14 0.04 -0.06 0.06 23 1 0.00 -0.02 0.01 0.13 0.09 0.09 0.10 0.09 0.05 24 1 -0.02 -0.10 -0.03 -0.11 -0.16 -0.01 -0.08 -0.13 -0.02 25 1 -0.05 0.05 -0.02 -0.06 0.01 -0.11 -0.09 -0.00 -0.05 26 1 0.05 0.06 -0.04 -0.03 0.15 0.02 0.02 0.08 -0.04 27 1 0.11 0.04 0.03 0.16 0.07 0.10 0.12 0.02 0.07 28 6 0.02 0.46 -0.18 0.23 -0.06 0.14 0.25 0.06 0.01 29 7 -0.10 0.18 0.24 -0.08 -0.02 -0.06 -0.09 -0.03 -0.01 30 1 0.00 0.00 -0.17 -0.00 -0.00 -0.04 0.34 0.07 -0.00 31 6 -0.02 -0.46 -0.18 -0.23 0.06 0.14 0.25 0.06 -0.01 32 7 0.10 -0.18 0.24 0.08 0.02 -0.06 -0.09 -0.03 0.01 33 7 0.06 -0.02 -0.01 0.04 0.03 -0.06 -0.01 -0.01 0.00 34 6 0.03 -0.01 -0.01 -0.04 -0.09 -0.09 0.03 0.08 0.03 35 6 0.02 0.02 -0.00 -0.07 -0.06 -0.01 0.05 0.07 -0.00 36 6 0.01 0.03 -0.00 -0.00 0.02 0.05 0.02 -0.01 -0.01 37 6 -0.01 0.01 0.03 0.01 0.05 -0.02 -0.05 -0.01 0.03 38 6 -0.02 0.01 0.01 0.05 -0.05 -0.05 -0.06 0.03 0.07 39 6 -0.02 0.00 0.00 -0.01 -0.10 -0.03 0.00 0.06 0.05 40 6 -0.02 0.04 0.05 -0.02 0.06 0.10 0.01 -0.05 -0.05 41 6 -0.01 0.02 0.07 -0.06 0.10 0.06 0.03 -0.05 -0.07 42 6 -0.06 -0.01 0.02 -0.10 0.02 0.04 0.07 -0.02 -0.05 43 6 -0.04 -0.04 -0.01 0.00 -0.05 0.00 0.01 0.02 0.01 44 6 0.01 -0.03 0.00 0.03 0.01 -0.04 -0.05 -0.02 0.01 45 6 -0.01 0.05 0.01 0.04 0.09 0.03 -0.04 -0.08 -0.01 46 1 0.02 0.10 -0.03 0.11 0.16 -0.01 -0.08 -0.13 0.02 47 1 0.05 -0.05 -0.02 0.06 -0.01 -0.11 -0.09 -0.00 0.05 48 1 -0.05 -0.06 -0.04 0.03 -0.15 0.02 0.02 0.08 0.04 49 1 -0.11 -0.04 0.03 -0.16 -0.07 0.10 0.12 0.02 -0.07 50 1 -0.00 0.01 -0.00 0.15 -0.04 -0.10 -0.12 0.03 0.10 51 1 -0.01 -0.01 0.05 0.04 0.11 -0.03 -0.09 -0.06 0.01 52 1 0.01 0.02 -0.03 0.02 0.04 0.14 0.04 -0.06 -0.06 53 1 -0.00 0.02 0.01 -0.13 -0.09 0.09 0.10 0.09 -0.05 54 1 0.00 -0.00 -0.05 -0.00 -0.00 0.00 0.50 0.09 0.00 37 38 39 B A A Frequencies -- 537.1282 538.1518 558.9032 Red. masses -- 5.4739 6.6857 6.5790 Frc consts -- 0.9305 1.1408 1.2108 IR Inten -- 34.4200 6.7406 5.6333 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.06 2 6 -0.10 -0.03 -0.00 0.15 0.01 -0.02 -0.06 -0.07 -0.09 3 6 -0.11 -0.02 0.00 0.06 0.00 -0.02 -0.02 -0.08 -0.08 4 6 0.01 -0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.27 5 6 -0.11 -0.02 -0.00 -0.06 -0.00 -0.02 0.02 0.08 -0.08 6 6 -0.10 -0.03 0.00 -0.15 -0.01 -0.02 0.06 0.07 -0.09 7 7 -0.05 -0.04 -0.03 -0.08 -0.04 -0.06 0.04 0.02 -0.07 8 6 -0.08 0.03 -0.07 -0.07 0.00 -0.09 -0.03 0.05 0.09 9 6 -0.10 0.04 -0.09 -0.09 0.04 -0.11 0.01 0.02 0.07 10 6 -0.02 0.00 -0.02 -0.03 0.02 -0.01 0.07 -0.03 -0.05 11 6 0.09 0.09 0.02 0.11 0.11 -0.00 -0.07 0.01 0.07 12 6 0.08 0.11 -0.00 0.09 0.12 0.01 0.01 -0.06 -0.03 13 6 0.01 0.07 -0.03 0.02 0.08 -0.01 0.02 -0.04 -0.02 14 6 0.03 -0.05 0.05 0.03 -0.05 0.07 0.01 -0.03 0.00 15 6 -0.05 -0.08 0.01 -0.06 -0.10 -0.02 -0.08 0.03 0.07 16 6 -0.07 -0.10 0.01 -0.08 -0.14 0.01 -0.05 -0.01 0.02 17 6 -0.01 -0.02 -0.00 -0.03 -0.03 0.02 0.02 -0.04 -0.06 18 6 0.09 -0.00 0.08 0.14 -0.02 0.09 -0.03 0.03 0.07 19 6 0.09 -0.02 0.09 0.11 -0.02 0.12 0.04 -0.03 -0.01 20 1 0.12 -0.02 0.12 0.13 -0.01 0.15 0.10 -0.06 -0.07 21 1 0.13 0.06 0.07 0.19 0.04 0.07 -0.04 0.07 0.09 22 1 -0.04 0.07 -0.09 -0.10 0.10 -0.07 0.10 -0.08 -0.19 23 1 -0.09 -0.11 -0.00 -0.10 -0.13 0.01 0.00 -0.06 -0.05 24 1 0.12 0.14 0.00 0.10 0.14 0.02 0.04 -0.09 -0.08 25 1 0.14 0.07 0.06 0.17 0.08 0.04 -0.14 0.06 0.10 26 1 -0.03 -0.12 0.03 -0.06 -0.09 0.08 0.16 -0.06 -0.19 27 1 -0.11 0.02 -0.11 -0.10 0.04 -0.10 0.05 -0.01 0.02 28 6 0.16 0.04 0.00 0.12 -0.02 0.08 -0.05 -0.09 0.27 29 7 -0.06 -0.02 -0.00 -0.04 0.00 -0.03 -0.01 0.12 -0.02 30 1 0.31 0.05 0.00 0.00 0.00 -0.06 0.00 0.00 -0.27 31 6 0.16 0.04 -0.00 -0.12 0.02 0.08 0.05 0.09 0.27 32 7 -0.06 -0.02 0.00 0.04 -0.00 -0.03 0.01 -0.12 -0.02 33 7 -0.05 -0.04 0.03 0.08 0.04 -0.06 -0.04 -0.02 -0.07 34 6 -0.05 -0.08 -0.01 0.06 0.10 -0.02 0.08 -0.03 0.07 35 6 -0.07 -0.10 -0.01 0.08 0.14 0.01 0.05 0.01 0.02 36 6 -0.01 -0.02 0.00 0.03 0.03 0.02 -0.02 0.04 -0.06 37 6 0.09 -0.00 -0.08 -0.14 0.02 0.09 0.03 -0.03 0.07 38 6 0.09 -0.02 -0.09 -0.11 0.02 0.12 -0.04 0.03 -0.01 39 6 0.03 -0.05 -0.05 -0.03 0.05 0.07 -0.01 0.03 0.00 40 6 0.01 0.07 0.03 -0.02 -0.08 -0.01 -0.02 0.04 -0.02 41 6 -0.08 0.03 0.07 0.07 -0.00 -0.09 0.03 -0.05 0.09 42 6 -0.10 0.04 0.09 0.09 -0.04 -0.11 -0.01 -0.02 0.07 43 6 -0.02 0.00 0.02 0.03 -0.02 -0.01 -0.07 0.03 -0.05 44 6 0.09 0.09 -0.02 -0.11 -0.11 -0.00 0.07 -0.01 0.07 45 6 0.08 0.11 0.00 -0.09 -0.12 0.01 -0.01 0.06 -0.03 46 1 0.12 0.14 -0.00 -0.10 -0.14 0.02 -0.04 0.09 -0.08 47 1 0.14 0.07 -0.06 -0.17 -0.08 0.04 0.14 -0.06 0.10 48 1 -0.03 -0.12 -0.03 0.06 0.09 0.08 -0.16 0.06 -0.19 49 1 -0.11 0.02 0.11 0.10 -0.04 -0.10 -0.05 0.01 0.02 50 1 0.12 -0.02 -0.12 -0.13 0.01 0.15 -0.10 0.06 -0.07 51 1 0.13 0.06 -0.07 -0.19 -0.04 0.07 0.04 -0.07 0.09 52 1 -0.04 0.07 0.09 0.10 -0.10 -0.07 -0.10 0.08 -0.19 53 1 -0.09 -0.11 0.00 0.10 0.13 0.01 -0.00 0.06 -0.05 54 1 0.34 0.05 0.00 0.00 0.00 -0.00 0.00 0.00 -0.07 40 41 42 B A B Frequencies -- 568.4130 584.0889 586.3028 Red. masses -- 4.2015 5.0418 3.5451 Frc consts -- 0.7998 1.0134 0.7180 IR Inten -- 17.0126 0.1932 2.6050 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.11 0.00 0.00 -0.00 0.06 -0.00 0.02 0.00 2 6 -0.03 0.08 -0.01 0.06 0.04 0.05 -0.01 0.02 0.01 3 6 -0.01 -0.00 0.02 0.08 0.05 0.04 -0.00 0.00 0.01 4 6 -0.00 0.01 -0.00 0.00 -0.00 0.13 -0.00 0.01 0.00 5 6 -0.01 -0.00 -0.02 -0.08 -0.05 0.04 -0.00 0.00 -0.01 6 6 -0.03 0.08 0.01 -0.06 -0.04 0.05 -0.01 0.02 -0.01 7 7 -0.07 0.08 0.07 0.11 -0.09 -0.12 0.00 0.01 -0.01 8 6 0.09 -0.04 -0.09 -0.07 0.03 0.06 -0.02 0.02 0.03 9 6 0.06 -0.03 -0.03 -0.04 0.02 0.01 -0.04 0.04 0.07 10 6 -0.05 0.04 0.08 0.02 -0.03 -0.05 0.07 -0.06 -0.09 11 6 0.05 -0.07 -0.08 -0.03 0.04 0.05 -0.07 0.05 0.09 12 6 -0.05 0.02 0.05 0.03 -0.00 -0.03 0.04 -0.04 -0.06 13 6 -0.02 0.01 0.03 -0.01 0.02 0.01 0.06 -0.05 -0.08 14 6 -0.02 -0.01 0.03 0.03 -0.01 -0.04 -0.06 0.04 0.08 15 6 0.06 -0.07 -0.09 -0.06 0.05 0.08 0.02 -0.02 -0.03 16 6 0.02 -0.05 -0.05 -0.04 0.05 0.07 0.04 -0.04 -0.06 17 6 -0.07 0.04 0.06 0.08 -0.05 -0.09 -0.07 0.05 0.09 18 6 0.08 -0.05 -0.07 -0.08 0.06 0.09 0.07 -0.05 -0.08 19 6 -0.02 0.02 0.06 0.04 -0.03 -0.07 -0.04 0.03 0.06 20 1 -0.08 0.06 0.15 0.09 -0.07 -0.13 -0.02 0.02 0.04 21 1 0.13 -0.06 -0.12 -0.15 0.10 0.17 0.18 -0.13 -0.22 22 1 -0.20 0.14 0.21 0.22 -0.16 -0.25 -0.16 0.12 0.19 23 1 -0.05 0.00 0.03 0.00 0.01 0.00 0.07 -0.06 -0.09 24 1 -0.11 0.07 0.12 0.10 -0.05 -0.11 0.03 -0.02 -0.04 25 1 0.09 -0.10 -0.15 -0.02 0.04 0.06 -0.18 0.13 0.22 26 1 -0.16 0.16 0.23 0.11 -0.12 -0.15 0.16 -0.12 -0.21 27 1 -0.01 0.01 0.05 0.02 -0.03 -0.07 -0.06 0.05 0.09 28 6 0.02 -0.01 -0.06 0.09 0.03 -0.11 0.01 -0.01 0.00 29 7 0.01 -0.05 -0.02 -0.01 -0.07 -0.01 0.00 -0.01 -0.01 30 1 0.02 0.05 -0.00 0.00 -0.00 0.13 0.00 0.02 0.00 31 6 0.02 -0.01 0.06 -0.09 -0.03 -0.11 0.01 -0.01 -0.00 32 7 0.01 -0.05 0.02 0.01 0.07 -0.01 0.00 -0.01 0.01 33 7 -0.07 0.08 -0.07 -0.11 0.09 -0.12 0.00 0.01 0.01 34 6 0.06 -0.07 0.09 0.06 -0.05 0.08 0.02 -0.02 0.03 35 6 0.02 -0.05 0.05 0.04 -0.05 0.07 0.04 -0.04 0.06 36 6 -0.07 0.04 -0.06 -0.08 0.05 -0.09 -0.07 0.05 -0.09 37 6 0.08 -0.05 0.07 0.08 -0.06 0.09 0.07 -0.05 0.08 38 6 -0.02 0.02 -0.06 -0.04 0.03 -0.07 -0.04 0.03 -0.06 39 6 -0.02 -0.01 -0.03 -0.03 0.01 -0.04 -0.06 0.04 -0.08 40 6 -0.02 0.01 -0.03 0.01 -0.02 0.01 0.06 -0.05 0.08 41 6 0.09 -0.04 0.09 0.07 -0.03 0.06 -0.02 0.02 -0.03 42 6 0.06 -0.03 0.03 0.04 -0.02 0.01 -0.04 0.04 -0.07 43 6 -0.05 0.04 -0.08 -0.02 0.03 -0.05 0.07 -0.06 0.09 44 6 0.05 -0.07 0.08 0.03 -0.04 0.05 -0.07 0.05 -0.09 45 6 -0.05 0.02 -0.05 -0.03 0.00 -0.03 0.04 -0.04 0.06 46 1 -0.11 0.07 -0.12 -0.10 0.05 -0.11 0.03 -0.02 0.04 47 1 0.09 -0.10 0.15 0.02 -0.04 0.06 -0.18 0.13 -0.22 48 1 -0.16 0.16 -0.23 -0.11 0.12 -0.15 0.16 -0.12 0.21 49 1 -0.01 0.01 -0.05 -0.02 0.03 -0.07 -0.06 0.05 -0.09 50 1 -0.08 0.06 -0.15 -0.09 0.07 -0.13 -0.02 0.02 -0.04 51 1 0.13 -0.06 0.12 0.15 -0.10 0.17 0.18 -0.13 0.22 52 1 -0.20 0.14 -0.21 -0.22 0.16 -0.25 -0.16 0.12 -0.19 53 1 -0.05 0.00 -0.03 -0.00 -0.01 0.00 0.07 -0.06 0.09 54 1 0.01 0.12 0.00 0.00 0.00 0.07 0.02 0.01 0.00 43 44 45 A B B Frequencies -- 586.6551 597.6322 618.2419 Red. masses -- 3.6107 6.7943 6.9261 Frc consts -- 0.7322 1.4298 1.5597 IR Inten -- 0.2874 18.1847 5.3863 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.02 -0.06 0.22 0.00 0.05 0.03 -0.00 2 6 -0.02 -0.01 -0.01 -0.06 0.20 0.04 -0.01 0.07 0.10 3 6 -0.01 -0.01 -0.01 -0.08 0.01 0.07 0.09 0.06 0.07 4 6 0.00 -0.00 -0.04 0.03 0.07 0.00 -0.08 0.08 0.00 5 6 0.01 0.01 -0.01 -0.08 0.01 -0.07 0.09 0.06 -0.07 6 6 0.02 0.01 -0.01 -0.06 0.20 -0.04 -0.01 0.07 -0.10 7 7 -0.02 0.02 0.02 0.13 0.09 -0.12 -0.12 0.01 -0.10 8 6 0.04 -0.02 -0.04 0.05 0.11 0.02 -0.01 -0.11 0.06 9 6 0.06 -0.04 -0.06 0.07 -0.00 0.08 0.03 -0.04 0.03 10 6 -0.07 0.06 0.10 0.07 -0.03 0.04 -0.05 0.02 -0.05 11 6 0.07 -0.06 -0.10 -0.08 -0.09 0.03 0.01 0.07 -0.04 12 6 -0.06 0.04 0.07 -0.05 -0.04 -0.04 0.01 -0.02 0.02 13 6 -0.06 0.04 0.07 -0.04 -0.00 -0.02 0.10 -0.04 0.10 14 6 0.06 -0.05 -0.07 -0.01 -0.09 0.02 0.09 0.11 0.01 15 6 -0.01 0.01 0.02 -0.05 -0.04 0.04 -0.10 0.08 -0.12 16 6 -0.05 0.03 0.05 -0.09 -0.05 0.03 -0.06 -0.03 -0.02 17 6 0.06 -0.05 -0.08 0.00 -0.02 -0.07 -0.08 -0.11 -0.01 18 6 -0.06 0.04 0.07 -0.01 0.04 0.05 0.08 -0.07 0.12 19 6 0.04 -0.03 -0.05 0.06 -0.05 0.02 0.07 0.03 0.02 20 1 0.02 -0.01 -0.01 0.15 -0.06 0.03 -0.07 0.00 -0.08 21 1 -0.15 0.12 0.20 -0.00 0.11 0.08 0.11 -0.02 0.12 22 1 0.12 -0.09 -0.17 0.06 -0.02 -0.20 -0.10 -0.04 -0.09 23 1 -0.08 0.05 0.09 -0.11 -0.09 -0.06 0.08 -0.01 0.08 24 1 -0.05 0.03 0.06 0.03 -0.01 -0.05 -0.11 -0.11 -0.01 25 1 0.17 -0.14 -0.24 -0.11 -0.08 0.00 0.01 0.07 -0.03 26 1 -0.17 0.15 0.23 0.12 0.05 -0.07 -0.06 0.04 -0.04 27 1 0.07 -0.06 -0.08 0.03 -0.08 0.02 0.13 0.07 0.09 28 6 -0.02 -0.01 0.03 0.05 -0.11 -0.00 -0.02 -0.12 0.15 29 7 0.00 0.02 0.00 0.02 -0.09 -0.08 0.01 0.01 -0.05 30 1 -0.00 -0.00 -0.04 0.20 0.25 0.00 -0.40 0.15 0.00 31 6 0.02 0.01 0.03 0.05 -0.11 0.00 -0.02 -0.12 -0.15 32 7 -0.00 -0.02 0.00 0.02 -0.09 0.08 0.01 0.01 0.05 33 7 0.02 -0.02 0.02 0.13 0.09 0.12 -0.12 0.01 0.10 34 6 0.01 -0.01 0.02 -0.05 -0.04 -0.04 -0.10 0.08 0.12 35 6 0.05 -0.03 0.05 -0.09 -0.05 -0.03 -0.06 -0.03 0.02 36 6 -0.06 0.05 -0.08 0.00 -0.02 0.07 -0.08 -0.11 0.01 37 6 0.06 -0.04 0.07 -0.01 0.04 -0.05 0.08 -0.07 -0.12 38 6 -0.04 0.03 -0.05 0.06 -0.05 -0.02 0.07 0.03 -0.02 39 6 -0.06 0.05 -0.07 -0.01 -0.09 -0.02 0.09 0.11 -0.01 40 6 0.06 -0.04 0.07 -0.04 -0.00 0.02 0.10 -0.04 -0.10 41 6 -0.04 0.02 -0.04 0.05 0.11 -0.02 -0.01 -0.11 -0.06 42 6 -0.06 0.04 -0.06 0.07 -0.00 -0.08 0.03 -0.04 -0.03 43 6 0.07 -0.06 0.10 0.07 -0.03 -0.04 -0.05 0.02 0.05 44 6 -0.07 0.06 -0.10 -0.08 -0.09 -0.03 0.01 0.07 0.04 45 6 0.06 -0.04 0.07 -0.05 -0.04 0.04 0.01 -0.02 -0.02 46 1 0.05 -0.03 0.06 0.03 -0.01 0.05 -0.11 -0.11 0.01 47 1 -0.17 0.14 -0.24 -0.11 -0.08 -0.00 0.01 0.07 0.03 48 1 0.17 -0.15 0.23 0.12 0.05 0.07 -0.06 0.04 0.04 49 1 -0.07 0.06 -0.08 0.03 -0.08 -0.02 0.13 0.07 -0.09 50 1 -0.02 0.01 -0.01 0.15 -0.06 -0.03 -0.07 0.00 0.08 51 1 0.15 -0.12 0.20 -0.00 0.11 -0.08 0.11 -0.02 -0.12 52 1 -0.12 0.09 -0.17 0.06 -0.02 0.20 -0.10 -0.04 0.09 53 1 0.08 -0.05 0.09 -0.11 -0.09 0.06 0.08 -0.01 -0.08 54 1 -0.00 -0.00 -0.02 0.12 0.23 0.00 -0.05 -0.10 -0.00 46 47 48 A B A Frequencies -- 625.4619 631.3854 632.3531 Red. masses -- 8.2606 6.8512 7.1578 Frc consts -- 1.9040 1.6092 1.6863 IR Inten -- 0.0186 22.2086 5.7154 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.03 0.02 -0.01 -0.00 0.00 0.00 0.02 2 6 0.00 -0.02 -0.01 -0.01 0.01 0.03 0.02 0.01 0.01 3 6 0.23 0.04 -0.03 0.03 0.02 0.02 -0.14 -0.03 0.02 4 6 -0.00 -0.00 -0.07 -0.02 0.03 -0.00 -0.00 0.00 0.03 5 6 -0.23 -0.04 -0.03 0.03 0.02 -0.02 0.14 0.03 0.02 6 6 -0.00 0.02 -0.01 -0.01 0.01 -0.03 -0.02 -0.01 0.01 7 7 0.07 0.08 0.07 -0.06 -0.01 -0.03 -0.06 -0.06 -0.05 8 6 0.03 0.14 -0.07 -0.05 -0.00 -0.04 -0.07 -0.05 -0.03 9 6 0.03 0.07 -0.02 -0.01 0.13 -0.09 -0.03 0.12 -0.10 10 6 0.12 0.01 0.11 0.14 0.09 0.06 0.11 0.09 0.02 11 6 -0.02 -0.12 0.04 0.05 -0.01 0.04 0.07 0.04 0.04 12 6 -0.04 -0.05 0.01 0.01 -0.17 0.12 0.04 -0.16 0.12 13 6 -0.14 -0.00 -0.11 -0.11 -0.09 -0.03 -0.08 -0.10 0.00 14 6 -0.12 -0.13 -0.03 -0.11 -0.01 -0.09 -0.09 0.02 -0.08 15 6 0.05 -0.11 0.09 -0.06 -0.05 -0.02 -0.07 -0.02 -0.04 16 6 0.03 -0.07 0.04 0.01 -0.14 0.09 0.01 -0.12 0.09 17 6 0.09 0.11 0.04 0.13 0.04 0.09 0.12 0.01 0.08 18 6 -0.02 0.07 -0.09 0.06 0.05 0.02 0.05 0.04 0.04 19 6 -0.04 0.02 -0.02 -0.01 0.17 -0.11 -0.01 0.17 -0.12 20 1 0.09 0.06 0.11 0.01 0.18 -0.08 -0.01 0.16 -0.13 21 1 -0.06 -0.01 -0.09 -0.05 -0.14 0.04 -0.06 -0.14 0.06 22 1 0.07 0.12 0.07 0.10 0.12 0.01 0.11 0.08 -0.00 23 1 -0.13 -0.09 -0.06 -0.03 -0.15 0.07 0.01 -0.12 0.09 24 1 0.10 0.07 0.07 0.04 -0.14 0.13 0.03 -0.17 0.11 25 1 -0.08 -0.10 -0.04 -0.09 0.05 -0.12 -0.07 0.10 -0.10 26 1 0.13 0.04 0.09 0.13 0.01 0.11 0.10 -0.02 0.08 27 1 -0.10 -0.06 -0.09 -0.05 0.10 -0.10 -0.04 0.13 -0.09 28 6 0.18 0.04 0.03 -0.00 -0.03 0.05 -0.11 -0.03 -0.02 29 7 -0.06 -0.00 -0.00 0.00 0.01 -0.01 0.04 0.00 0.00 30 1 0.00 -0.00 -0.07 -0.12 0.05 0.00 -0.00 0.00 0.03 31 6 -0.18 -0.04 0.03 -0.00 -0.03 -0.05 0.11 0.03 -0.02 32 7 0.06 0.00 -0.00 0.00 0.01 0.01 -0.04 -0.00 0.00 33 7 -0.07 -0.08 0.07 -0.06 -0.01 0.03 0.06 0.06 -0.05 34 6 -0.05 0.11 0.09 -0.06 -0.05 0.02 0.07 0.02 -0.04 35 6 -0.03 0.07 0.04 0.01 -0.14 -0.09 -0.01 0.12 0.09 36 6 -0.09 -0.11 0.04 0.13 0.04 -0.09 -0.12 -0.01 0.08 37 6 0.02 -0.07 -0.09 0.06 0.05 -0.02 -0.05 -0.04 0.04 38 6 0.04 -0.02 -0.02 -0.01 0.17 0.11 0.01 -0.17 -0.12 39 6 0.12 0.13 -0.03 -0.11 -0.01 0.09 0.09 -0.02 -0.08 40 6 0.14 0.00 -0.11 -0.11 -0.09 0.03 0.08 0.10 0.00 41 6 -0.03 -0.14 -0.07 -0.05 -0.00 0.04 0.07 0.05 -0.03 42 6 -0.03 -0.07 -0.02 -0.01 0.13 0.09 0.03 -0.12 -0.10 43 6 -0.12 -0.01 0.11 0.14 0.09 -0.06 -0.11 -0.09 0.02 44 6 0.02 0.12 0.04 0.05 -0.01 -0.04 -0.07 -0.04 0.04 45 6 0.04 0.05 0.01 0.01 -0.17 -0.12 -0.04 0.16 0.12 46 1 -0.10 -0.07 0.07 0.04 -0.14 -0.13 -0.03 0.17 0.11 47 1 0.08 0.10 -0.04 -0.09 0.05 0.12 0.07 -0.10 -0.10 48 1 -0.13 -0.04 0.09 0.13 0.01 -0.11 -0.10 0.02 0.08 49 1 0.10 0.06 -0.09 -0.05 0.10 0.10 0.04 -0.13 -0.09 50 1 -0.09 -0.06 0.11 0.01 0.18 0.08 0.01 -0.16 -0.13 51 1 0.06 0.01 -0.09 -0.05 -0.14 -0.04 0.06 0.14 0.06 52 1 -0.07 -0.12 0.07 0.10 0.12 -0.01 -0.11 -0.08 -0.00 53 1 0.13 0.09 -0.06 -0.03 -0.15 -0.07 -0.01 0.12 0.09 54 1 0.00 -0.00 -0.03 -0.01 -0.06 -0.00 -0.00 -0.00 0.02 49 50 51 B A A Frequencies -- 692.1309 694.1595 717.8171 Red. masses -- 5.8998 7.2680 7.2554 Frc consts -- 1.6652 2.0634 2.2026 IR Inten -- 6.9293 0.6404 12.1588 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.22 -0.00 0.00 -0.00 0.34 0.00 -0.00 -0.23 2 6 0.06 -0.08 0.17 0.10 -0.13 0.08 -0.23 0.03 -0.06 3 6 -0.09 0.04 0.13 -0.05 -0.05 -0.01 0.15 0.10 0.06 4 6 -0.01 0.17 0.00 0.00 0.00 -0.09 -0.00 0.00 0.24 5 6 -0.09 0.04 -0.13 0.05 0.05 -0.01 -0.15 -0.10 0.06 6 6 0.06 -0.08 -0.17 -0.10 0.13 0.08 0.23 -0.03 -0.06 7 7 -0.04 0.05 0.09 -0.01 0.09 -0.06 -0.02 0.03 -0.01 8 6 0.02 0.06 -0.00 0.08 0.09 0.01 0.02 -0.00 0.03 9 6 0.04 -0.01 0.01 0.12 -0.03 0.11 0.05 -0.03 0.07 10 6 0.02 -0.00 0.05 0.07 -0.01 0.06 -0.01 -0.00 0.01 11 6 -0.01 -0.06 -0.01 -0.08 -0.10 -0.00 -0.03 -0.02 -0.02 12 6 -0.03 0.05 -0.03 -0.06 0.05 -0.08 -0.02 0.02 -0.02 13 6 -0.01 0.02 -0.06 -0.02 0.05 -0.03 0.03 0.00 0.00 14 6 -0.01 -0.06 0.01 0.00 0.03 -0.03 0.01 0.09 -0.06 15 6 0.03 -0.02 0.06 -0.08 0.00 -0.06 -0.10 0.02 -0.08 16 6 0.03 0.02 -0.01 -0.09 -0.12 -0.00 -0.09 -0.13 -0.00 17 6 0.01 0.04 0.01 -0.05 -0.05 -0.00 -0.07 -0.07 0.00 18 6 -0.02 0.01 -0.05 0.09 -0.02 0.07 0.09 -0.03 0.08 19 6 -0.02 -0.05 0.04 0.04 0.08 -0.01 0.02 0.15 -0.06 20 1 0.03 -0.02 0.11 -0.03 0.08 -0.03 -0.11 0.13 -0.16 21 1 -0.01 0.03 -0.05 0.08 -0.02 0.07 0.07 -0.09 0.06 22 1 0.00 0.02 0.07 -0.11 0.07 -0.11 -0.11 0.06 -0.14 23 1 -0.01 0.01 -0.05 -0.05 -0.12 0.02 -0.01 -0.13 0.03 24 1 0.01 0.11 0.02 0.02 0.10 -0.07 -0.02 0.01 -0.03 25 1 0.01 -0.06 0.00 -0.07 -0.11 0.00 0.02 -0.04 -0.04 26 1 0.00 0.06 0.04 0.09 0.17 -0.03 0.03 0.05 -0.07 27 1 -0.00 -0.05 -0.02 0.07 -0.07 0.10 0.13 -0.04 0.03 28 6 0.04 -0.09 0.22 -0.03 -0.04 -0.11 0.08 0.04 0.05 29 7 -0.03 0.06 -0.02 0.04 -0.09 -0.04 -0.03 0.04 0.02 30 1 0.11 0.40 0.00 0.00 0.00 -0.09 -0.00 0.00 0.25 31 6 0.04 -0.09 -0.22 0.03 0.04 -0.11 -0.08 -0.04 0.05 32 7 -0.03 0.06 0.02 -0.04 0.09 -0.04 0.03 -0.04 0.02 33 7 -0.04 0.05 -0.09 0.01 -0.09 -0.06 0.02 -0.03 -0.01 34 6 0.03 -0.02 -0.06 0.08 -0.00 -0.06 0.10 -0.02 -0.08 35 6 0.03 0.02 0.01 0.09 0.12 -0.00 0.09 0.13 -0.00 36 6 0.01 0.04 -0.01 0.05 0.05 -0.00 0.07 0.07 0.00 37 6 -0.02 0.01 0.05 -0.09 0.02 0.07 -0.09 0.03 0.08 38 6 -0.02 -0.05 -0.04 -0.04 -0.08 -0.01 -0.02 -0.15 -0.06 39 6 -0.01 -0.06 -0.01 -0.00 -0.03 -0.03 -0.01 -0.09 -0.06 40 6 -0.01 0.02 0.06 0.02 -0.05 -0.03 -0.03 -0.00 0.00 41 6 0.02 0.06 0.00 -0.08 -0.09 0.01 -0.02 0.00 0.03 42 6 0.04 -0.01 -0.01 -0.12 0.03 0.11 -0.05 0.03 0.07 43 6 0.02 -0.00 -0.05 -0.07 0.01 0.06 0.01 0.00 0.01 44 6 -0.01 -0.06 0.01 0.08 0.10 -0.00 0.03 0.02 -0.02 45 6 -0.03 0.05 0.03 0.06 -0.05 -0.08 0.02 -0.02 -0.02 46 1 0.01 0.11 -0.02 -0.02 -0.10 -0.07 0.02 -0.01 -0.03 47 1 0.01 -0.06 -0.00 0.07 0.11 0.00 -0.02 0.04 -0.04 48 1 0.00 0.06 -0.04 -0.09 -0.17 -0.03 -0.03 -0.05 -0.07 49 1 -0.00 -0.05 0.02 -0.07 0.07 0.10 -0.13 0.04 0.03 50 1 0.03 -0.02 -0.11 0.03 -0.08 -0.03 0.11 -0.13 -0.16 51 1 -0.01 0.03 0.05 -0.08 0.02 0.07 -0.07 0.09 0.06 52 1 0.00 0.02 -0.07 0.11 -0.07 -0.11 0.11 -0.06 -0.14 53 1 -0.01 0.01 0.05 0.05 0.12 0.02 0.01 0.13 0.03 54 1 -0.09 -0.53 -0.00 -0.00 -0.00 0.35 0.00 -0.00 -0.24 52 53 54 B A B Frequencies -- 726.3362 729.0638 741.3135 Red. masses -- 5.6360 5.6096 1.8548 Frc consts -- 1.7518 1.7568 0.6005 IR Inten -- 0.2238 13.6880 111.3458 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 0.00 -0.00 -0.00 0.25 0.01 -0.01 -0.00 2 6 -0.05 0.07 0.00 -0.19 -0.11 0.06 -0.02 -0.01 0.01 3 6 0.02 0.06 0.04 0.16 -0.02 -0.05 0.01 0.01 0.01 4 6 -0.04 0.10 -0.00 0.00 -0.00 -0.18 -0.01 0.01 0.00 5 6 0.02 0.06 -0.04 -0.16 0.02 -0.05 0.01 0.01 -0.01 6 6 -0.05 0.07 -0.00 0.19 0.11 0.06 -0.02 -0.01 -0.01 7 7 0.02 -0.02 -0.01 -0.01 0.01 0.01 -0.02 0.01 0.02 8 6 -0.07 -0.05 -0.03 -0.08 -0.04 0.04 0.04 -0.02 -0.05 9 6 -0.12 0.06 -0.13 -0.06 0.01 -0.07 -0.01 0.01 0.01 10 6 -0.04 0.02 -0.04 -0.07 0.03 -0.00 0.04 -0.03 -0.04 11 6 0.06 0.06 0.01 0.05 0.04 -0.03 -0.02 0.01 0.02 12 6 0.04 -0.12 0.10 0.00 -0.07 0.11 0.03 -0.02 -0.05 13 6 -0.00 -0.07 0.03 0.07 -0.09 0.00 -0.05 0.04 0.05 14 6 0.01 -0.05 0.06 0.05 0.01 -0.03 -0.05 0.02 0.06 15 6 0.08 0.02 0.04 -0.03 0.05 0.01 0.03 -0.02 -0.03 16 6 0.09 0.16 -0.01 0.01 0.04 -0.02 0.00 -0.00 -0.00 17 6 0.03 0.05 -0.01 -0.05 0.00 0.03 0.04 -0.03 -0.05 18 6 -0.07 0.01 -0.04 0.01 -0.03 -0.00 -0.01 0.01 0.00 19 6 -0.01 -0.14 0.08 -0.02 0.02 0.03 0.04 -0.03 -0.04 20 1 0.10 -0.15 0.10 -0.02 -0.02 -0.05 -0.05 0.04 0.08 21 1 0.00 0.07 -0.08 0.13 -0.09 -0.13 -0.21 0.16 0.26 22 1 0.11 -0.11 0.09 0.05 -0.08 -0.07 -0.14 0.11 0.18 23 1 0.09 0.15 -0.03 0.17 -0.04 -0.13 -0.18 0.14 0.24 24 1 -0.05 -0.17 0.10 -0.08 -0.14 0.07 0.00 0.02 0.01 25 1 -0.02 0.10 -0.04 0.09 -0.00 -0.16 -0.13 0.10 0.18 26 1 -0.07 -0.15 0.06 -0.02 -0.12 -0.04 -0.06 0.06 0.09 27 1 -0.13 0.07 -0.12 0.09 -0.04 -0.20 -0.13 0.11 0.18 28 6 0.01 -0.07 0.02 0.07 -0.00 -0.04 -0.00 -0.00 0.01 29 7 0.02 -0.04 -0.04 -0.00 -0.05 -0.03 0.00 0.00 -0.00 30 1 -0.14 0.20 -0.00 0.00 -0.00 -0.19 -0.04 0.01 0.00 31 6 0.01 -0.07 -0.02 -0.07 0.00 -0.04 -0.00 -0.00 -0.01 32 7 0.02 -0.04 0.04 0.00 0.05 -0.03 0.00 0.00 0.00 33 7 0.02 -0.02 0.01 0.01 -0.01 0.01 -0.02 0.01 -0.02 34 6 0.08 0.02 -0.04 0.03 -0.05 0.01 0.03 -0.02 0.03 35 6 0.09 0.16 0.01 -0.01 -0.04 -0.02 0.00 -0.00 0.00 36 6 0.03 0.05 0.01 0.05 -0.00 0.03 0.04 -0.03 0.05 37 6 -0.07 0.01 0.04 -0.01 0.03 -0.00 -0.01 0.01 -0.00 38 6 -0.01 -0.14 -0.08 0.02 -0.02 0.03 0.04 -0.03 0.04 39 6 0.01 -0.05 -0.06 -0.05 -0.01 -0.03 -0.05 0.02 -0.06 40 6 -0.00 -0.07 -0.03 -0.07 0.09 0.00 -0.05 0.04 -0.05 41 6 -0.07 -0.05 0.03 0.08 0.04 0.04 0.04 -0.02 0.05 42 6 -0.12 0.06 0.13 0.06 -0.01 -0.07 -0.01 0.01 -0.01 43 6 -0.04 0.02 0.04 0.07 -0.03 -0.00 0.04 -0.03 0.04 44 6 0.06 0.06 -0.01 -0.05 -0.04 -0.03 -0.02 0.01 -0.02 45 6 0.04 -0.12 -0.10 -0.00 0.07 0.11 0.03 -0.02 0.05 46 1 -0.05 -0.17 -0.10 0.08 0.14 0.07 0.00 0.02 -0.01 47 1 -0.02 0.10 0.04 -0.09 0.00 -0.16 -0.13 0.10 -0.18 48 1 -0.07 -0.15 -0.06 0.02 0.12 -0.04 -0.06 0.06 -0.09 49 1 -0.13 0.07 0.12 -0.09 0.04 -0.20 -0.13 0.11 -0.18 50 1 0.10 -0.15 -0.10 0.02 0.02 -0.05 -0.05 0.04 -0.08 51 1 0.00 0.07 0.08 -0.13 0.09 -0.13 -0.21 0.16 -0.26 52 1 0.11 -0.11 -0.09 -0.05 0.08 -0.07 -0.14 0.11 -0.18 53 1 0.09 0.15 0.03 -0.17 0.04 -0.13 -0.18 0.14 -0.24 54 1 0.13 0.17 0.00 -0.00 -0.00 0.26 0.03 -0.02 -0.00 55 56 57 A B A Frequencies -- 743.9025 750.1561 750.7697 Red. masses -- 1.9914 1.4870 1.4613 Frc consts -- 0.6493 0.4930 0.4853 IR Inten -- 105.5467 15.2896 1.4471 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.05 0.01 -0.01 0.00 -0.00 -0.00 0.01 2 6 -0.06 -0.03 0.01 -0.03 -0.01 0.00 -0.01 -0.01 0.00 3 6 0.04 -0.00 -0.01 0.03 0.01 0.00 0.01 0.00 -0.00 4 6 0.00 -0.00 -0.04 -0.01 0.00 -0.00 0.00 -0.00 -0.01 5 6 -0.04 0.00 -0.01 0.03 0.01 -0.00 -0.01 -0.00 -0.00 6 6 0.06 0.03 0.01 -0.03 -0.01 -0.00 0.01 0.01 0.00 7 7 -0.02 0.02 0.02 -0.01 -0.00 0.01 -0.00 0.00 0.01 8 6 0.03 -0.04 -0.05 -0.02 0.03 0.04 -0.03 0.02 0.04 9 6 -0.03 0.01 0.00 0.03 -0.02 -0.02 0.02 -0.02 -0.02 10 6 0.02 -0.02 -0.05 0.01 -0.01 -0.02 0.01 -0.02 -0.02 11 6 -0.01 0.02 0.02 0.02 -0.02 -0.03 0.02 -0.01 -0.03 12 6 0.03 -0.04 -0.02 0.01 0.01 -0.03 0.02 -0.01 -0.02 13 6 -0.03 0.02 0.06 0.00 0.01 -0.01 0.00 0.00 0.00 14 6 -0.04 0.04 0.05 -0.02 0.00 0.02 -0.02 0.01 0.02 15 6 0.01 -0.01 -0.03 0.04 -0.04 -0.05 0.05 -0.04 -0.06 16 6 0.00 0.00 -0.01 -0.02 0.01 0.03 -0.03 0.01 0.03 17 6 0.03 -0.04 -0.05 0.01 0.01 0.01 0.00 0.00 0.00 18 6 0.00 -0.00 0.01 -0.03 0.03 0.03 -0.03 0.02 0.03 19 6 0.04 -0.02 -0.04 -0.01 0.01 0.00 -0.01 0.01 -0.00 20 1 -0.08 0.05 0.08 0.13 -0.09 -0.15 0.12 -0.08 -0.16 21 1 -0.21 0.17 0.28 0.13 -0.11 -0.18 0.12 -0.10 -0.16 22 1 -0.17 0.12 0.19 0.16 -0.10 -0.18 0.14 -0.10 -0.17 23 1 -0.17 0.15 0.25 0.04 -0.05 -0.07 0.03 -0.03 -0.04 24 1 -0.02 -0.03 0.02 -0.12 0.13 0.15 -0.13 0.11 0.17 25 1 -0.11 0.10 0.14 -0.17 0.13 0.25 -0.19 0.15 0.26 26 1 -0.06 0.02 0.07 -0.17 0.14 0.22 -0.18 0.13 0.23 27 1 -0.11 0.11 0.14 -0.07 0.07 0.14 -0.08 0.09 0.14 28 6 0.02 0.00 -0.01 -0.00 -0.00 0.00 0.01 0.00 -0.00 29 7 -0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 30 1 0.00 0.00 -0.04 -0.08 -0.01 -0.00 0.00 0.00 -0.01 31 6 -0.02 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 32 7 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 33 7 0.02 -0.02 0.02 -0.01 -0.00 -0.01 0.00 -0.00 0.01 34 6 -0.01 0.01 -0.03 0.04 -0.04 0.05 -0.05 0.04 -0.06 35 6 -0.00 -0.00 -0.01 -0.02 0.01 -0.03 0.03 -0.01 0.03 36 6 -0.03 0.04 -0.05 0.01 0.01 -0.01 -0.00 -0.00 0.00 37 6 -0.00 0.00 0.01 -0.03 0.03 -0.03 0.03 -0.02 0.03 38 6 -0.04 0.02 -0.04 -0.01 0.01 -0.00 0.01 -0.01 -0.00 39 6 0.04 -0.04 0.05 -0.02 0.00 -0.02 0.02 -0.01 0.02 40 6 0.03 -0.02 0.06 0.00 0.01 0.01 -0.00 -0.00 0.00 41 6 -0.03 0.04 -0.05 -0.02 0.03 -0.04 0.03 -0.02 0.04 42 6 0.03 -0.01 0.00 0.03 -0.02 0.02 -0.02 0.02 -0.02 43 6 -0.02 0.02 -0.05 0.01 -0.01 0.02 -0.01 0.02 -0.02 44 6 0.01 -0.02 0.02 0.02 -0.02 0.03 -0.02 0.01 -0.03 45 6 -0.03 0.04 -0.02 0.01 0.01 0.03 -0.02 0.01 -0.02 46 1 0.02 0.03 0.02 -0.12 0.13 -0.15 0.13 -0.11 0.17 47 1 0.11 -0.10 0.14 -0.17 0.13 -0.25 0.19 -0.15 0.26 48 1 0.06 -0.02 0.07 -0.17 0.14 -0.22 0.18 -0.13 0.23 49 1 0.11 -0.11 0.14 -0.07 0.07 -0.14 0.08 -0.09 0.14 50 1 0.08 -0.05 0.08 0.13 -0.09 0.15 -0.12 0.08 -0.16 51 1 0.21 -0.17 0.28 0.13 -0.11 0.18 -0.12 0.10 -0.16 52 1 0.17 -0.12 0.19 0.16 -0.10 0.18 -0.14 0.10 -0.17 53 1 0.17 -0.15 0.25 0.04 -0.05 0.07 -0.03 0.03 -0.04 54 1 -0.00 -0.00 0.05 0.10 0.00 0.00 -0.00 -0.00 0.01 58 59 60 B A B Frequencies -- 757.5908 762.1581 762.4292 Red. masses -- 3.4336 2.1602 2.0495 Frc consts -- 1.1611 0.7393 0.7019 IR Inten -- 3.4093 152.2802 159.3502 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 2 6 0.20 0.05 0.00 0.01 0.01 0.00 0.02 0.01 -0.01 3 6 -0.17 -0.05 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.00 4 6 0.06 -0.02 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.00 5 6 -0.17 -0.05 0.00 0.00 0.00 -0.00 -0.02 -0.01 0.00 6 6 0.20 0.05 -0.00 -0.01 -0.01 0.00 0.02 0.01 0.01 7 7 0.00 0.03 0.01 0.03 -0.03 -0.03 0.04 -0.02 -0.04 8 6 -0.02 -0.02 -0.01 -0.06 0.04 0.09 -0.07 0.04 0.08 9 6 -0.04 0.02 -0.03 0.04 -0.04 -0.02 0.02 -0.02 -0.04 10 6 -0.01 -0.00 -0.02 -0.02 -0.00 -0.00 -0.01 0.00 -0.00 11 6 0.01 0.00 -0.00 0.05 -0.01 -0.05 0.04 -0.03 -0.05 12 6 0.02 -0.07 0.03 0.00 0.02 -0.00 0.00 -0.01 0.01 13 6 0.00 -0.03 0.02 0.03 -0.02 -0.03 0.03 -0.03 -0.03 14 6 -0.01 0.05 0.03 0.02 -0.02 -0.04 0.02 -0.01 -0.03 15 6 0.03 -0.00 -0.07 -0.07 0.03 0.09 -0.06 0.05 0.07 16 6 -0.02 0.03 0.00 0.03 -0.04 -0.03 0.02 -0.02 -0.04 17 6 -0.03 -0.04 -0.02 0.01 0.01 0.01 -0.01 -0.00 -0.00 18 6 0.00 -0.00 0.06 0.03 -0.02 -0.06 0.04 -0.03 -0.04 19 6 0.02 0.01 -0.01 -0.01 0.01 -0.01 -0.00 0.00 -0.00 20 1 0.06 -0.06 -0.14 -0.15 0.12 0.18 -0.14 0.10 0.17 21 1 0.09 -0.03 -0.03 -0.18 0.09 0.17 -0.14 0.10 0.18 22 1 0.02 -0.06 -0.10 -0.15 0.13 0.21 -0.16 0.11 0.19 23 1 0.01 0.04 0.05 -0.04 -0.01 0.02 -0.02 0.02 0.03 24 1 -0.07 -0.06 0.08 -0.15 0.13 0.18 -0.17 0.11 0.21 25 1 -0.09 0.07 0.05 -0.11 0.12 0.20 -0.15 0.13 0.20 26 1 -0.06 -0.01 0.05 -0.17 0.12 0.20 -0.17 0.12 0.22 27 1 -0.04 0.04 -0.00 0.01 0.02 0.05 -0.02 0.02 0.02 28 6 0.03 0.02 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.01 29 7 -0.01 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 30 1 0.49 0.05 0.00 -0.00 -0.00 -0.00 0.06 -0.01 0.00 31 6 0.03 0.02 0.01 0.00 0.00 -0.00 0.00 0.00 0.01 32 7 -0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 33 7 0.00 0.03 -0.01 -0.03 0.03 -0.03 0.04 -0.02 0.04 34 6 0.03 -0.00 0.07 0.07 -0.03 0.09 -0.06 0.05 -0.07 35 6 -0.02 0.03 -0.00 -0.03 0.04 -0.03 0.02 -0.02 0.04 36 6 -0.03 -0.04 0.02 -0.01 -0.01 0.01 -0.01 -0.00 0.00 37 6 0.00 -0.00 -0.06 -0.03 0.02 -0.06 0.04 -0.03 0.04 38 6 0.02 0.01 0.01 0.01 -0.01 -0.01 -0.00 0.00 0.00 39 6 -0.01 0.05 -0.03 -0.02 0.02 -0.04 0.02 -0.01 0.03 40 6 0.00 -0.03 -0.02 -0.03 0.02 -0.03 0.03 -0.03 0.03 41 6 -0.02 -0.02 0.01 0.06 -0.04 0.09 -0.07 0.04 -0.08 42 6 -0.04 0.02 0.03 -0.04 0.04 -0.02 0.02 -0.02 0.04 43 6 -0.01 -0.00 0.02 0.02 0.00 -0.00 -0.01 0.00 0.00 44 6 0.01 0.00 0.00 -0.05 0.01 -0.05 0.04 -0.03 0.05 45 6 0.02 -0.07 -0.03 -0.00 -0.02 -0.00 0.00 -0.01 -0.01 46 1 -0.07 -0.06 -0.08 0.15 -0.13 0.18 -0.17 0.11 -0.21 47 1 -0.09 0.07 -0.05 0.11 -0.12 0.20 -0.15 0.13 -0.20 48 1 -0.06 -0.01 -0.05 0.17 -0.12 0.20 -0.17 0.12 -0.22 49 1 -0.04 0.04 0.00 -0.01 -0.02 0.05 -0.02 0.02 -0.02 50 1 0.06 -0.06 0.14 0.15 -0.12 0.18 -0.14 0.10 -0.17 51 1 0.09 -0.03 0.03 0.18 -0.09 0.17 -0.14 0.10 -0.18 52 1 0.02 -0.06 0.10 0.15 -0.13 0.21 -0.16 0.11 -0.19 53 1 0.01 0.04 -0.05 0.04 0.01 0.02 -0.02 0.02 -0.03 54 1 -0.58 -0.11 -0.00 0.00 -0.00 -0.00 -0.05 0.02 0.00 61 62 63 A B B Frequencies -- 766.7792 774.4119 791.0251 Red. masses -- 5.1578 5.5617 2.7806 Frc consts -- 1.7867 1.9652 1.0251 IR Inten -- 2.5753 1.1166 3.3092 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 -0.04 0.08 -0.00 -0.01 0.00 -0.00 2 6 -0.02 0.01 0.02 0.05 0.06 -0.02 0.02 0.00 0.00 3 6 0.01 -0.02 -0.03 -0.06 0.04 0.03 -0.01 -0.00 0.00 4 6 -0.00 -0.00 -0.11 -0.00 0.09 0.00 0.00 0.00 0.00 5 6 -0.01 0.02 -0.03 -0.06 0.04 -0.03 -0.01 -0.00 -0.00 6 6 0.02 -0.01 0.02 0.05 0.06 0.02 0.02 0.00 -0.00 7 7 -0.01 -0.03 0.05 0.02 -0.02 0.02 0.00 0.01 -0.00 8 6 0.06 -0.10 0.03 0.02 -0.10 0.06 0.05 -0.04 -0.07 9 6 0.03 -0.09 0.10 0.01 -0.10 0.07 -0.01 0.01 -0.00 10 6 -0.09 -0.03 -0.06 -0.12 -0.03 -0.08 0.04 -0.03 -0.06 11 6 0.04 0.13 0.00 0.07 0.15 -0.02 -0.02 0.01 0.02 12 6 0.05 0.12 -0.03 0.06 0.08 0.00 0.02 -0.03 -0.02 13 6 0.03 0.03 0.05 0.06 -0.00 0.06 -0.09 0.07 0.11 14 6 -0.05 -0.03 -0.02 -0.05 -0.04 -0.02 0.09 -0.06 -0.11 15 6 0.00 -0.10 0.03 -0.01 -0.09 0.05 -0.05 0.04 0.06 16 6 -0.02 -0.12 0.07 -0.01 -0.12 0.06 0.00 0.01 -0.00 17 6 0.09 0.06 0.04 0.10 0.06 0.03 -0.04 0.03 0.05 18 6 -0.08 0.06 -0.08 -0.09 0.05 -0.11 0.02 -0.02 -0.02 19 6 -0.07 0.07 -0.10 -0.07 0.05 -0.09 -0.01 0.01 0.02 20 1 -0.00 0.07 -0.08 -0.03 0.08 -0.02 -0.11 0.08 0.14 21 1 -0.16 -0.12 -0.10 -0.20 -0.08 -0.06 0.07 -0.05 -0.08 22 1 0.12 0.04 -0.01 0.09 0.06 0.05 0.10 -0.08 -0.13 23 1 -0.14 -0.16 -0.04 -0.14 -0.14 -0.03 0.19 -0.14 -0.25 24 1 0.09 0.02 -0.17 -0.00 -0.02 -0.07 0.09 -0.08 -0.10 25 1 0.26 0.00 0.01 0.22 0.08 0.06 -0.10 0.07 0.13 26 1 -0.02 -0.07 -0.16 -0.11 -0.08 -0.08 -0.12 0.08 0.16 27 1 0.16 0.01 0.15 0.15 0.03 0.13 -0.17 0.16 0.24 28 6 0.00 -0.00 0.00 0.02 -0.05 0.01 0.00 0.00 0.00 29 7 0.00 -0.00 -0.00 0.01 -0.04 -0.03 -0.00 0.00 0.00 30 1 -0.00 -0.00 -0.12 0.10 0.21 0.00 0.04 0.01 0.00 31 6 -0.00 0.00 0.00 0.02 -0.05 -0.01 0.00 0.00 -0.00 32 7 -0.00 0.00 -0.00 0.01 -0.04 0.03 -0.00 0.00 -0.00 33 7 0.01 0.03 0.05 0.02 -0.02 -0.02 0.00 0.01 0.00 34 6 -0.00 0.10 0.03 -0.01 -0.09 -0.05 -0.05 0.04 -0.06 35 6 0.02 0.12 0.07 -0.01 -0.12 -0.06 0.00 0.01 0.00 36 6 -0.09 -0.06 0.04 0.10 0.06 -0.03 -0.04 0.03 -0.05 37 6 0.08 -0.06 -0.08 -0.09 0.05 0.11 0.02 -0.02 0.02 38 6 0.07 -0.07 -0.10 -0.07 0.05 0.09 -0.01 0.01 -0.02 39 6 0.05 0.03 -0.02 -0.05 -0.04 0.02 0.09 -0.06 0.11 40 6 -0.03 -0.03 0.05 0.06 -0.00 -0.06 -0.09 0.07 -0.11 41 6 -0.06 0.10 0.03 0.02 -0.10 -0.06 0.05 -0.04 0.07 42 6 -0.03 0.09 0.10 0.01 -0.10 -0.07 -0.01 0.01 0.00 43 6 0.09 0.03 -0.06 -0.12 -0.03 0.08 0.04 -0.03 0.06 44 6 -0.04 -0.13 0.00 0.07 0.15 0.02 -0.02 0.01 -0.02 45 6 -0.05 -0.12 -0.03 0.06 0.08 -0.00 0.02 -0.03 0.02 46 1 -0.09 -0.02 -0.17 -0.00 -0.02 0.07 0.09 -0.08 0.10 47 1 -0.26 -0.00 0.01 0.22 0.08 -0.06 -0.10 0.07 -0.13 48 1 0.02 0.07 -0.16 -0.11 -0.08 0.08 -0.12 0.08 -0.16 49 1 -0.16 -0.01 0.15 0.15 0.03 -0.13 -0.17 0.16 -0.24 50 1 0.00 -0.07 -0.08 -0.03 0.08 0.02 -0.11 0.08 -0.14 51 1 0.16 0.12 -0.10 -0.20 -0.08 0.06 0.07 -0.05 0.08 52 1 -0.12 -0.04 -0.01 0.09 0.06 -0.05 0.10 -0.08 0.13 53 1 0.14 0.16 -0.04 -0.14 -0.14 0.03 0.19 -0.14 0.25 54 1 0.00 0.00 0.06 -0.16 0.13 -0.00 -0.06 -0.01 -0.00 64 65 66 A B A Frequencies -- 791.2374 865.2784 865.3878 Red. masses -- 2.7905 1.4141 1.4117 Frc consts -- 1.0293 0.6238 0.6229 IR Inten -- 4.0453 0.2585 1.7780 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 2 6 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 3 6 0.01 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 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 6 6 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.01 0.00 0.01 -0.00 -0.01 0.01 -0.00 -0.01 8 6 0.05 -0.04 -0.07 -0.01 0.00 0.01 -0.01 0.00 0.01 9 6 -0.01 0.01 -0.00 0.01 -0.01 -0.02 0.01 -0.01 -0.02 10 6 0.04 -0.03 -0.06 0.01 -0.01 -0.01 0.01 -0.01 -0.02 11 6 -0.02 0.01 0.02 -0.01 0.00 0.01 -0.01 0.01 0.01 12 6 0.02 -0.03 -0.02 -0.01 0.01 0.02 -0.01 0.01 0.02 13 6 -0.09 0.07 0.11 -0.01 0.00 0.00 -0.01 0.00 0.00 14 6 0.09 -0.06 -0.11 0.02 -0.02 -0.03 0.02 -0.02 -0.03 15 6 -0.05 0.04 0.06 -0.03 0.02 0.03 -0.03 0.02 0.03 16 6 0.00 0.01 -0.00 0.04 -0.03 -0.05 0.04 -0.03 -0.05 17 6 -0.04 0.03 0.05 0.02 -0.01 -0.02 0.01 -0.01 -0.02 18 6 0.02 -0.02 -0.02 -0.02 0.02 0.03 -0.02 0.02 0.03 19 6 -0.01 0.01 0.02 -0.04 0.02 0.05 -0.04 0.03 0.05 20 1 -0.11 0.08 0.14 0.20 -0.14 -0.24 0.20 -0.14 -0.24 21 1 0.07 -0.05 -0.08 0.16 -0.11 -0.20 0.16 -0.11 -0.20 22 1 0.10 -0.08 -0.13 -0.10 0.08 0.13 -0.11 0.08 0.13 23 1 0.19 -0.14 -0.25 -0.23 0.18 0.31 -0.23 0.18 0.31 24 1 0.09 -0.08 -0.10 0.09 -0.07 -0.11 0.09 -0.07 -0.11 25 1 -0.10 0.07 0.12 0.05 -0.04 -0.06 0.05 -0.04 -0.06 26 1 -0.12 0.08 0.16 -0.06 0.05 0.08 -0.06 0.04 0.08 27 1 -0.17 0.16 0.24 -0.08 0.09 0.13 -0.08 0.09 0.13 28 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 29 7 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 30 1 0.00 0.00 -0.00 0.01 -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 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 33 7 -0.00 -0.01 0.00 0.01 -0.00 0.01 -0.01 0.00 -0.01 34 6 0.05 -0.04 0.06 -0.03 0.02 -0.03 0.03 -0.02 0.03 35 6 -0.00 -0.01 -0.00 0.04 -0.03 0.05 -0.04 0.03 -0.05 36 6 0.04 -0.03 0.05 0.02 -0.01 0.02 -0.01 0.01 -0.02 37 6 -0.02 0.02 -0.02 -0.02 0.02 -0.03 0.02 -0.02 0.03 38 6 0.01 -0.01 0.02 -0.04 0.02 -0.05 0.04 -0.03 0.05 39 6 -0.09 0.06 -0.11 0.02 -0.02 0.03 -0.02 0.02 -0.03 40 6 0.09 -0.07 0.11 -0.01 0.00 -0.00 0.01 -0.00 0.00 41 6 -0.05 0.04 -0.07 -0.01 0.00 -0.01 0.01 -0.00 0.01 42 6 0.01 -0.01 -0.00 0.01 -0.01 0.02 -0.01 0.01 -0.02 43 6 -0.04 0.03 -0.06 0.01 -0.01 0.01 -0.01 0.01 -0.02 44 6 0.02 -0.01 0.02 -0.01 0.00 -0.01 0.01 -0.01 0.01 45 6 -0.02 0.03 -0.02 -0.01 0.01 -0.02 0.01 -0.01 0.02 46 1 -0.09 0.08 -0.10 0.09 -0.07 0.11 -0.09 0.07 -0.11 47 1 0.10 -0.07 0.12 0.05 -0.04 0.06 -0.05 0.04 -0.06 48 1 0.12 -0.08 0.16 -0.06 0.05 -0.08 0.06 -0.04 0.08 49 1 0.17 -0.16 0.24 -0.08 0.09 -0.13 0.08 -0.09 0.13 50 1 0.11 -0.08 0.14 0.20 -0.14 0.24 -0.20 0.14 -0.24 51 1 -0.07 0.05 -0.08 0.16 -0.11 0.20 -0.16 0.11 -0.20 52 1 -0.10 0.08 -0.13 -0.10 0.08 -0.13 0.11 -0.08 0.13 53 1 -0.19 0.14 -0.25 -0.23 0.18 -0.31 0.23 -0.18 0.31 54 1 -0.00 -0.00 0.00 -0.04 -0.00 0.00 0.00 -0.00 0.00 67 68 69 B A B Frequencies -- 874.3716 874.5276 899.2147 Red. masses -- 1.5085 1.5069 3.0745 Frc consts -- 0.6795 0.6790 1.4647 IR Inten -- 3.5555 0.2129 0.2720 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.12 -0.05 0.00 2 6 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.03 -0.05 -0.06 3 6 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.06 0.00 4 6 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.01 0.13 -0.00 5 6 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.06 -0.00 6 6 0.01 0.01 -0.01 0.00 0.00 -0.00 0.03 -0.05 0.06 7 7 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.09 -0.01 0.11 8 6 -0.03 0.02 0.03 -0.03 0.02 0.03 0.01 0.01 -0.00 9 6 0.04 -0.03 -0.06 0.04 -0.03 -0.06 -0.03 0.02 -0.04 10 6 0.01 -0.02 -0.02 0.01 -0.02 -0.02 -0.03 -0.02 -0.02 11 6 -0.02 0.01 0.03 -0.02 0.01 0.03 -0.01 -0.01 0.01 12 6 -0.03 0.03 0.05 -0.04 0.03 0.05 0.00 -0.02 0.02 13 6 0.03 -0.02 -0.04 0.03 -0.02 -0.04 0.00 -0.00 -0.00 14 6 -0.03 0.02 0.03 -0.03 0.02 0.03 0.01 0.04 -0.02 15 6 0.01 -0.01 -0.02 0.02 -0.01 -0.02 0.04 -0.01 0.03 16 6 -0.02 0.02 0.02 -0.02 0.02 0.02 -0.03 -0.01 -0.02 17 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.08 -0.06 -0.04 18 6 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.03 -0.02 0.04 19 6 0.01 -0.01 -0.01 0.01 -0.01 -0.02 0.00 0.09 -0.05 20 1 -0.05 0.04 0.07 -0.06 0.04 0.07 -0.07 0.07 -0.13 21 1 -0.07 0.06 0.09 -0.07 0.06 0.10 0.04 -0.01 0.03 22 1 0.02 -0.02 -0.02 0.02 -0.02 -0.03 -0.13 0.01 -0.07 23 1 0.09 -0.07 -0.11 0.09 -0.07 -0.12 -0.03 -0.01 0.00 24 1 0.20 -0.14 -0.24 0.20 -0.14 -0.24 0.02 -0.04 -0.01 25 1 0.16 -0.13 -0.20 0.16 -0.13 -0.20 0.01 -0.03 -0.00 26 1 -0.11 0.08 0.14 -0.11 0.08 0.15 -0.06 -0.04 0.03 27 1 -0.20 0.21 0.31 -0.20 0.21 0.31 -0.07 0.01 -0.02 28 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.04 0.01 29 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.04 -0.03 30 1 0.02 -0.01 -0.00 -0.00 -0.00 0.00 -0.13 0.19 -0.00 31 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.04 -0.01 32 7 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.04 0.03 33 7 0.00 0.00 0.01 -0.00 0.00 -0.00 0.09 -0.01 -0.11 34 6 0.01 -0.01 0.02 -0.02 0.01 -0.02 0.04 -0.01 -0.03 35 6 -0.02 0.02 -0.02 0.02 -0.02 0.02 -0.03 -0.01 0.02 36 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.08 -0.06 0.04 37 6 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.03 -0.02 -0.04 38 6 0.01 -0.01 0.01 -0.01 0.01 -0.02 0.00 0.09 0.05 39 6 -0.03 0.02 -0.03 0.03 -0.02 0.03 0.01 0.04 0.02 40 6 0.03 -0.02 0.04 -0.03 0.02 -0.04 0.00 -0.00 0.00 41 6 -0.03 0.02 -0.03 0.03 -0.02 0.03 0.01 0.01 0.00 42 6 0.04 -0.03 0.06 -0.04 0.03 -0.06 -0.03 0.02 0.04 43 6 0.01 -0.02 0.02 -0.01 0.02 -0.02 -0.03 -0.02 0.02 44 6 -0.02 0.01 -0.03 0.02 -0.01 0.03 -0.01 -0.01 -0.01 45 6 -0.03 0.03 -0.05 0.04 -0.03 0.05 0.00 -0.02 -0.02 46 1 0.20 -0.14 0.24 -0.20 0.14 -0.24 0.02 -0.04 0.01 47 1 0.16 -0.13 0.20 -0.16 0.13 -0.20 0.01 -0.03 0.00 48 1 -0.11 0.08 -0.14 0.11 -0.08 0.15 -0.06 -0.04 -0.03 49 1 -0.20 0.21 -0.31 0.20 -0.21 0.31 -0.07 0.01 0.02 50 1 -0.05 0.04 -0.07 0.06 -0.04 0.07 -0.07 0.07 0.13 51 1 -0.07 0.06 -0.09 0.07 -0.06 0.10 0.04 -0.01 -0.03 52 1 0.02 -0.02 0.02 -0.02 0.02 -0.03 -0.13 0.01 0.07 53 1 0.09 -0.07 0.11 -0.09 0.07 -0.12 -0.03 -0.01 -0.00 54 1 -0.02 -0.02 0.00 -0.00 -0.00 0.00 0.75 0.27 0.00 70 71 72 B A B Frequencies -- 918.3396 929.2227 933.4139 Red. masses -- 3.2306 7.1600 1.6256 Frc consts -- 1.6052 3.6425 0.8345 IR Inten -- 3.3175 0.3024 19.3955 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.05 -0.00 0.00 -0.00 -0.06 0.01 -0.01 0.00 2 6 -0.00 0.04 0.12 0.15 -0.02 -0.00 -0.02 0.00 0.01 3 6 0.02 -0.10 0.04 -0.04 -0.00 0.00 0.08 0.01 0.01 4 6 0.08 -0.14 -0.00 -0.00 -0.00 0.00 -0.18 -0.05 -0.00 5 6 0.02 -0.10 -0.04 0.04 0.00 0.00 0.08 0.01 -0.01 6 6 -0.00 0.04 -0.12 -0.15 0.02 -0.00 -0.02 0.00 -0.01 7 7 0.04 0.11 -0.01 0.23 0.15 0.10 0.02 0.02 0.01 8 6 0.03 0.04 -0.01 0.07 0.10 -0.00 0.01 0.01 -0.00 9 6 -0.02 -0.02 0.00 -0.06 -0.00 -0.05 -0.01 -0.00 -0.01 10 6 -0.07 -0.02 -0.04 -0.16 -0.05 -0.09 -0.02 -0.00 -0.01 11 6 0.02 0.04 -0.01 0.03 0.04 -0.00 0.00 0.01 -0.00 12 6 0.02 -0.06 0.05 0.04 -0.13 0.11 0.01 -0.02 0.01 13 6 0.01 -0.02 0.03 0.02 -0.03 0.03 0.00 -0.00 0.01 14 6 -0.00 -0.02 0.00 0.01 0.03 -0.01 0.00 0.00 -0.00 15 6 -0.00 0.00 -0.00 0.08 -0.02 0.06 0.01 -0.00 0.01 16 6 -0.01 -0.04 0.01 -0.06 -0.08 0.00 -0.01 -0.01 0.00 17 6 0.00 0.00 -0.01 -0.12 -0.07 -0.06 -0.01 -0.01 -0.01 18 6 -0.02 0.01 -0.02 0.01 0.01 0.01 -0.00 0.00 -0.00 19 6 -0.00 -0.01 0.01 0.01 0.11 -0.06 0.00 0.01 -0.00 20 1 0.05 -0.02 0.01 -0.06 0.10 -0.11 -0.00 0.01 -0.01 21 1 -0.01 0.02 -0.03 0.03 0.04 -0.00 0.00 0.01 -0.00 22 1 -0.02 0.03 0.01 -0.17 0.02 -0.13 -0.01 0.00 -0.01 23 1 -0.04 -0.04 0.01 -0.10 -0.10 -0.03 -0.01 -0.01 -0.00 24 1 -0.06 -0.12 0.04 -0.08 -0.21 0.09 -0.02 -0.02 0.02 25 1 0.02 0.04 0.00 0.05 0.02 0.01 0.01 0.00 -0.00 26 1 -0.07 -0.07 -0.03 -0.17 -0.18 -0.05 -0.01 -0.02 -0.01 27 1 -0.00 -0.01 -0.01 -0.11 -0.02 -0.06 -0.02 -0.01 -0.00 28 6 -0.01 0.06 0.01 -0.01 -0.00 -0.00 -0.03 -0.00 0.00 29 7 -0.02 0.07 0.05 0.00 0.00 0.00 0.00 0.01 0.01 30 1 -0.27 -0.25 -0.00 0.00 0.00 0.00 0.95 0.17 -0.00 31 6 -0.01 0.06 -0.01 0.01 0.00 -0.00 -0.03 -0.00 -0.00 32 7 -0.02 0.07 -0.05 -0.00 -0.00 0.00 0.00 0.01 -0.01 33 7 0.04 0.11 0.01 -0.23 -0.15 0.10 0.02 0.02 -0.01 34 6 -0.00 0.00 0.00 -0.08 0.02 0.06 0.01 -0.00 -0.01 35 6 -0.01 -0.04 -0.01 0.06 0.08 0.00 -0.01 -0.01 -0.00 36 6 0.00 0.00 0.01 0.12 0.07 -0.06 -0.01 -0.01 0.01 37 6 -0.02 0.01 0.02 -0.01 -0.01 0.01 -0.00 0.00 0.00 38 6 -0.00 -0.01 -0.01 -0.01 -0.11 -0.06 0.00 0.01 0.00 39 6 -0.00 -0.02 -0.00 -0.01 -0.03 -0.01 0.00 0.00 0.00 40 6 0.01 -0.02 -0.03 -0.02 0.03 0.03 0.00 -0.00 -0.01 41 6 0.03 0.04 0.01 -0.07 -0.10 -0.00 0.01 0.01 0.00 42 6 -0.02 -0.02 -0.00 0.06 0.00 -0.05 -0.01 -0.00 0.01 43 6 -0.07 -0.02 0.04 0.16 0.05 -0.09 -0.02 -0.00 0.01 44 6 0.02 0.04 0.01 -0.03 -0.04 -0.00 0.00 0.01 0.00 45 6 0.02 -0.06 -0.05 -0.04 0.13 0.11 0.01 -0.02 -0.01 46 1 -0.06 -0.12 -0.04 0.08 0.21 0.09 -0.02 -0.02 -0.02 47 1 0.02 0.04 -0.00 -0.05 -0.02 0.01 0.01 0.00 0.00 48 1 -0.07 -0.07 0.03 0.17 0.18 -0.05 -0.01 -0.02 0.01 49 1 -0.00 -0.01 0.01 0.11 0.02 -0.06 -0.02 -0.01 0.00 50 1 0.05 -0.02 -0.01 0.06 -0.10 -0.11 -0.00 0.01 0.01 51 1 -0.01 0.02 0.03 -0.03 -0.04 -0.00 0.00 0.01 0.00 52 1 -0.02 0.03 -0.01 0.17 -0.02 -0.13 -0.01 0.00 0.01 53 1 -0.04 -0.04 -0.01 0.10 0.10 -0.03 -0.01 -0.01 0.00 54 1 0.73 -0.22 0.00 0.00 -0.00 -0.07 0.03 -0.07 0.00 73 74 75 A B A Frequencies -- 938.8149 951.2529 951.3890 Red. masses -- 7.4388 1.3937 1.3764 Frc consts -- 3.8629 0.7430 0.7340 IR Inten -- 3.8288 5.8390 5.6876 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.01 0.02 -0.00 0.00 -0.00 0.00 0.00 2 6 0.01 -0.19 -0.11 -0.01 -0.00 0.00 -0.00 0.00 0.00 3 6 0.00 0.01 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 4 6 -0.00 -0.00 0.26 0.01 0.00 -0.00 -0.00 0.00 -0.00 5 6 -0.00 -0.01 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 6 -0.01 0.19 -0.11 -0.01 -0.00 -0.00 0.00 -0.00 0.00 7 7 -0.06 0.21 -0.17 0.02 0.00 0.00 0.00 -0.00 -0.00 8 6 0.03 0.06 -0.01 -0.00 0.01 0.01 -0.01 0.00 0.01 9 6 0.02 -0.06 0.05 0.01 -0.01 -0.02 0.01 -0.01 -0.02 10 6 -0.07 -0.01 -0.05 -0.02 0.00 0.01 -0.01 0.01 0.01 11 6 0.03 0.08 -0.02 -0.01 0.01 0.01 -0.01 0.00 0.01 12 6 0.03 -0.09 0.07 0.02 -0.01 -0.01 0.01 -0.01 -0.01 13 6 0.03 -0.03 0.04 0.00 -0.00 -0.00 0.00 -0.00 -0.01 14 6 -0.02 -0.06 0.02 -0.01 0.01 0.01 -0.01 0.01 0.01 15 6 -0.07 0.03 -0.08 -0.00 0.00 0.01 -0.01 0.01 0.01 16 6 0.01 -0.05 0.04 0.03 -0.03 -0.04 0.04 -0.03 -0.04 17 6 0.11 0.08 0.04 -0.04 0.02 0.03 -0.03 0.02 0.04 18 6 -0.05 0.04 -0.06 -0.02 0.02 0.03 -0.02 0.02 0.03 19 6 -0.00 -0.14 0.08 0.05 -0.03 -0.06 0.05 -0.03 -0.05 20 1 0.15 -0.12 0.20 -0.23 0.18 0.30 -0.23 0.18 0.31 21 1 -0.04 0.05 -0.07 0.13 -0.09 -0.17 0.13 -0.10 -0.17 22 1 0.13 0.04 0.07 0.16 -0.13 -0.23 0.17 -0.13 -0.22 23 1 -0.01 -0.05 0.03 -0.17 0.13 0.24 -0.17 0.14 0.24 24 1 -0.11 -0.18 0.05 -0.07 0.05 0.10 -0.06 0.06 0.09 25 1 0.02 0.09 -0.04 0.05 -0.04 -0.06 0.05 -0.04 -0.06 26 1 -0.07 -0.03 -0.05 0.04 -0.05 -0.07 0.05 -0.04 -0.07 27 1 0.05 -0.03 0.07 -0.06 0.06 0.09 -0.05 0.06 0.09 28 6 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 29 7 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 30 1 0.00 0.00 0.27 -0.04 -0.00 -0.00 0.00 0.00 -0.00 31 6 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 32 7 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 33 7 0.06 -0.21 -0.17 0.02 0.00 -0.00 -0.00 0.00 -0.00 34 6 0.07 -0.03 -0.08 -0.00 0.00 -0.01 0.01 -0.01 0.01 35 6 -0.01 0.05 0.04 0.03 -0.03 0.04 -0.04 0.03 -0.04 36 6 -0.11 -0.08 0.04 -0.04 0.02 -0.03 0.03 -0.02 0.04 37 6 0.05 -0.04 -0.06 -0.02 0.02 -0.03 0.02 -0.02 0.03 38 6 0.00 0.14 0.08 0.05 -0.03 0.06 -0.05 0.03 -0.05 39 6 0.02 0.06 0.02 -0.01 0.01 -0.01 0.01 -0.01 0.01 40 6 -0.03 0.03 0.04 0.00 -0.00 0.00 -0.00 0.00 -0.01 41 6 -0.03 -0.06 -0.01 -0.00 0.01 -0.01 0.01 -0.00 0.01 42 6 -0.02 0.06 0.05 0.01 -0.01 0.02 -0.01 0.01 -0.02 43 6 0.07 0.01 -0.05 -0.02 0.00 -0.01 0.01 -0.01 0.01 44 6 -0.03 -0.08 -0.02 -0.01 0.01 -0.01 0.01 -0.00 0.01 45 6 -0.03 0.09 0.07 0.02 -0.01 0.01 -0.01 0.01 -0.01 46 1 0.11 0.18 0.05 -0.07 0.05 -0.10 0.06 -0.06 0.09 47 1 -0.02 -0.09 -0.04 0.05 -0.04 0.06 -0.05 0.04 -0.06 48 1 0.07 0.03 -0.05 0.04 -0.05 0.07 -0.05 0.04 -0.07 49 1 -0.05 0.03 0.07 -0.06 0.06 -0.09 0.05 -0.06 0.09 50 1 -0.15 0.12 0.20 -0.23 0.18 -0.30 0.23 -0.18 0.31 51 1 0.04 -0.05 -0.07 0.13 -0.09 0.17 -0.13 0.10 -0.17 52 1 -0.13 -0.04 0.07 0.16 -0.13 0.23 -0.17 0.13 -0.22 53 1 0.01 0.05 0.03 -0.17 0.13 -0.24 0.17 -0.14 0.24 54 1 -0.00 -0.00 0.00 -0.07 -0.02 0.00 -0.00 -0.00 0.00 76 77 78 B A B Frequencies -- 956.0132 956.0944 959.1286 Red. masses -- 1.4031 1.3878 2.3010 Frc consts -- 0.7555 0.7474 1.2472 IR Inten -- 2.0899 1.9100 14.4539 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 0.00 0.00 0.00 0.00 -0.16 0.00 -0.00 2 6 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.10 0.02 0.00 3 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 4 6 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.03 -0.01 0.00 5 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 6 6 0.01 0.00 -0.00 0.00 0.00 -0.00 0.10 0.02 -0.00 7 7 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.08 -0.04 -0.04 8 6 0.00 -0.01 -0.01 -0.01 0.00 0.01 -0.03 -0.04 0.00 9 6 -0.03 0.02 0.05 0.03 -0.02 -0.05 0.03 -0.01 0.01 10 6 0.04 -0.02 -0.03 -0.03 0.02 0.03 0.05 0.02 0.04 11 6 0.03 -0.01 -0.03 -0.03 0.01 0.04 -0.01 0.00 0.01 12 6 -0.05 0.04 0.05 0.05 -0.03 -0.05 -0.00 0.03 -0.05 13 6 0.02 -0.01 -0.02 -0.02 0.01 0.02 -0.01 0.01 -0.00 14 6 -0.01 0.01 0.02 0.01 -0.01 -0.02 -0.00 -0.01 0.00 15 6 -0.01 0.00 -0.01 -0.00 0.00 0.00 -0.04 0.01 -0.03 16 6 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.02 0.02 -0.01 17 6 -0.00 0.01 0.02 0.01 -0.01 -0.01 0.05 0.03 0.02 18 6 -0.01 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.00 19 6 0.02 -0.02 -0.02 -0.02 0.01 0.02 0.00 -0.05 0.02 20 1 -0.08 0.06 0.12 0.08 -0.06 -0.10 -0.01 -0.02 0.07 21 1 0.04 -0.03 -0.06 -0.04 0.03 0.05 0.01 -0.03 -0.03 22 1 0.07 -0.04 -0.07 -0.05 0.04 0.07 0.07 -0.00 0.03 23 1 -0.05 0.05 0.08 0.05 -0.04 -0.07 0.01 0.05 0.04 24 1 0.21 -0.19 -0.30 -0.21 0.20 0.31 -0.05 0.11 0.05 25 1 -0.14 0.11 0.16 0.14 -0.11 -0.17 0.03 -0.03 -0.07 26 1 -0.14 0.13 0.21 0.15 -0.13 -0.21 0.09 0.02 -0.03 27 1 0.15 -0.18 -0.24 -0.14 0.18 0.25 0.00 0.06 0.10 28 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 29 7 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 30 1 0.04 0.00 0.00 -0.00 0.00 -0.00 0.24 0.03 0.00 31 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 32 7 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 33 7 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.08 -0.04 0.04 34 6 -0.01 0.00 0.01 0.00 -0.00 0.00 -0.04 0.01 0.03 35 6 0.01 -0.01 0.01 0.01 -0.01 0.01 0.02 0.02 0.01 36 6 -0.00 0.01 -0.02 -0.01 0.01 -0.01 0.05 0.03 -0.02 37 6 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 -0.00 38 6 0.02 -0.02 0.02 0.02 -0.01 0.02 0.00 -0.05 -0.02 39 6 -0.01 0.01 -0.02 -0.01 0.01 -0.02 -0.00 -0.01 -0.00 40 6 0.02 -0.01 0.02 0.02 -0.01 0.02 -0.01 0.01 0.00 41 6 0.00 -0.01 0.01 0.01 -0.00 0.01 -0.03 -0.04 -0.00 42 6 -0.03 0.02 -0.05 -0.03 0.02 -0.05 0.03 -0.01 -0.01 43 6 0.04 -0.02 0.03 0.03 -0.02 0.03 0.05 0.02 -0.04 44 6 0.03 -0.01 0.03 0.03 -0.01 0.04 -0.01 0.00 -0.01 45 6 -0.05 0.04 -0.05 -0.05 0.03 -0.05 -0.00 0.03 0.05 46 1 0.21 -0.19 0.30 0.21 -0.20 0.31 -0.05 0.11 -0.05 47 1 -0.14 0.11 -0.16 -0.14 0.11 -0.17 0.03 -0.03 0.07 48 1 -0.14 0.13 -0.21 -0.15 0.13 -0.21 0.09 0.02 0.03 49 1 0.15 -0.18 0.24 0.14 -0.18 0.25 0.00 0.06 -0.10 50 1 -0.08 0.06 -0.12 -0.08 0.06 -0.10 -0.01 -0.02 -0.07 51 1 0.04 -0.03 0.06 0.04 -0.03 0.05 0.01 -0.03 0.03 52 1 0.07 -0.04 0.07 0.05 -0.04 0.07 0.07 -0.00 -0.03 53 1 -0.05 0.05 -0.08 -0.05 0.04 -0.07 0.01 0.05 -0.04 54 1 0.11 0.03 0.00 -0.00 0.00 0.00 0.80 0.25 -0.00 79 80 81 A B A Frequencies -- 988.7191 988.7202 991.0515 Red. masses -- 1.3068 1.3067 1.3003 Frc consts -- 0.7527 0.7526 0.7525 IR Inten -- 0.0185 0.1481 0.1330 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 4 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 5 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 7 7 -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 0.01 -0.00 -0.01 -0.01 0.00 0.01 -0.02 0.01 0.03 10 6 -0.01 0.01 0.01 0.01 -0.01 -0.01 0.04 -0.03 -0.05 11 6 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.04 0.04 0.04 12 6 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.02 -0.02 -0.03 13 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 14 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 15 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 16 6 -0.02 0.02 0.02 0.02 -0.02 -0.02 -0.00 0.00 0.01 17 6 0.04 -0.03 -0.05 -0.04 0.03 0.05 0.01 -0.01 -0.01 18 6 -0.04 0.03 0.05 0.04 -0.03 -0.05 -0.01 0.01 0.01 19 6 0.02 -0.02 -0.03 -0.02 0.02 0.03 0.00 -0.00 -0.01 20 1 -0.15 0.10 0.18 0.15 -0.10 -0.18 -0.03 0.03 0.04 21 1 0.23 -0.18 -0.29 -0.23 0.18 0.29 0.05 -0.04 -0.06 22 1 -0.24 0.18 0.30 0.24 -0.18 -0.30 -0.05 0.04 0.06 23 1 0.11 -0.10 -0.17 -0.11 0.10 0.17 0.02 -0.02 -0.03 24 1 0.03 -0.02 -0.03 -0.03 0.02 0.03 -0.16 0.10 0.17 25 1 -0.05 0.03 0.06 0.05 -0.03 -0.06 0.22 -0.16 -0.30 26 1 0.05 -0.04 -0.06 -0.05 0.04 0.07 -0.22 0.18 0.30 27 1 -0.02 0.03 0.04 0.02 -0.03 -0.04 0.09 -0.14 -0.19 28 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 29 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 30 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 31 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 32 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 33 7 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 34 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 35 6 0.02 -0.02 0.02 0.02 -0.02 0.02 0.00 -0.00 0.01 36 6 -0.04 0.03 -0.05 -0.04 0.03 -0.05 -0.01 0.01 -0.01 37 6 0.04 -0.03 0.05 0.04 -0.03 0.05 0.01 -0.01 0.01 38 6 -0.02 0.02 -0.03 -0.02 0.02 -0.03 -0.00 0.00 -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 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.02 -0.01 0.03 43 6 0.01 -0.01 0.01 0.01 -0.01 0.01 -0.04 0.03 -0.05 44 6 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.04 -0.04 0.04 45 6 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.02 0.02 -0.03 46 1 -0.03 0.02 -0.03 -0.03 0.02 -0.03 0.16 -0.10 0.17 47 1 0.05 -0.03 0.06 0.05 -0.03 0.06 -0.22 0.16 -0.30 48 1 -0.05 0.04 -0.06 -0.05 0.04 -0.07 0.22 -0.18 0.30 49 1 0.02 -0.03 0.04 0.02 -0.03 0.04 -0.09 0.14 -0.19 50 1 0.15 -0.10 0.18 0.15 -0.10 0.18 0.03 -0.03 0.04 51 1 -0.23 0.18 -0.29 -0.23 0.18 -0.29 -0.05 0.04 -0.06 52 1 0.24 -0.18 0.30 0.24 -0.18 0.30 0.05 -0.04 0.06 53 1 -0.11 0.10 -0.17 -0.11 0.10 -0.17 -0.02 0.02 -0.03 54 1 -0.00 -0.00 -0.00 0.02 0.00 -0.00 0.00 0.00 -0.00 82 83 84 B A B Frequencies -- 991.0777 1018.6571 1018.6964 Red. masses -- 1.3002 6.3066 6.3207 Frc consts -- 0.7525 3.8557 3.8646 IR Inten -- 0.3730 7.8126 41.5053 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 2 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 3 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 4 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 6 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 7 7 0.00 0.00 0.00 0.02 0.01 0.01 0.03 0.01 0.01 8 6 -0.00 0.00 0.00 0.00 0.02 -0.00 0.00 0.02 -0.00 9 6 -0.02 0.01 0.03 0.05 -0.14 0.11 0.05 -0.14 0.11 10 6 0.04 -0.03 -0.05 0.01 -0.01 0.02 0.01 -0.01 0.02 11 6 -0.04 0.04 0.04 0.10 0.19 -0.04 0.10 0.19 -0.04 12 6 0.02 -0.02 -0.03 -0.02 -0.02 0.00 -0.02 -0.02 0.00 13 6 0.00 -0.00 0.00 -0.16 -0.04 -0.10 -0.16 -0.04 -0.10 14 6 0.00 0.00 -0.00 -0.15 -0.10 -0.06 -0.15 -0.10 -0.06 15 6 -0.00 0.00 0.00 0.01 -0.01 0.01 0.01 -0.01 0.01 16 6 -0.00 0.00 0.01 0.01 0.16 -0.09 0.01 0.16 -0.09 17 6 0.01 -0.01 -0.01 0.00 0.02 -0.01 -0.00 0.02 -0.01 18 6 -0.01 0.01 0.01 0.13 -0.08 0.15 0.13 -0.08 0.15 19 6 0.00 -0.00 -0.01 -0.02 0.01 -0.02 -0.02 0.01 -0.02 20 1 -0.03 0.03 0.04 -0.09 -0.01 -0.07 -0.09 -0.01 -0.07 21 1 0.05 -0.04 -0.06 0.11 -0.13 0.17 0.11 -0.13 0.17 22 1 -0.05 0.04 0.07 -0.01 0.08 -0.07 -0.01 0.08 -0.07 23 1 0.02 -0.02 -0.04 -0.04 0.17 -0.11 -0.04 0.17 -0.11 24 1 -0.16 0.10 0.17 -0.09 -0.08 -0.03 -0.09 -0.08 -0.03 25 1 0.21 -0.16 -0.30 0.07 0.22 -0.07 0.07 0.22 -0.07 26 1 -0.22 0.18 0.30 0.02 -0.10 0.05 0.02 -0.10 0.05 27 1 0.09 -0.14 -0.19 -0.02 -0.17 0.13 -0.02 -0.17 0.13 28 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 29 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 30 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 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 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 33 7 0.00 0.00 -0.00 -0.02 -0.01 0.01 0.03 0.01 -0.01 34 6 -0.00 0.00 -0.00 -0.01 0.01 0.01 0.01 -0.01 -0.01 35 6 -0.00 0.00 -0.01 -0.01 -0.16 -0.09 0.01 0.16 0.09 36 6 0.01 -0.01 0.01 -0.00 -0.02 -0.01 -0.00 0.02 0.01 37 6 -0.01 0.01 -0.01 -0.13 0.08 0.15 0.13 -0.08 -0.15 38 6 0.00 -0.00 0.01 0.02 -0.01 -0.02 -0.02 0.01 0.02 39 6 0.00 0.00 0.00 0.15 0.10 -0.06 -0.15 -0.10 0.06 40 6 0.00 -0.00 -0.00 0.16 0.04 -0.10 -0.16 -0.04 0.10 41 6 -0.00 0.00 -0.00 -0.00 -0.02 -0.00 0.00 0.02 0.00 42 6 -0.02 0.01 -0.03 -0.05 0.14 0.11 0.05 -0.14 -0.11 43 6 0.04 -0.03 0.05 -0.01 0.01 0.02 0.01 -0.01 -0.02 44 6 -0.04 0.04 -0.04 -0.10 -0.19 -0.04 0.10 0.19 0.04 45 6 0.02 -0.02 0.03 0.02 0.02 0.00 -0.02 -0.02 -0.00 46 1 -0.16 0.10 -0.17 0.09 0.08 -0.03 -0.09 -0.08 0.03 47 1 0.21 -0.16 0.30 -0.07 -0.22 -0.07 0.07 0.22 0.07 48 1 -0.22 0.18 -0.30 -0.02 0.10 0.05 0.02 -0.10 -0.05 49 1 0.09 -0.14 0.19 0.02 0.17 0.13 -0.02 -0.17 -0.13 50 1 -0.03 0.03 -0.04 0.09 0.01 -0.07 -0.09 -0.01 0.07 51 1 0.05 -0.04 0.06 -0.11 0.13 0.17 0.11 -0.13 -0.17 52 1 -0.05 0.04 -0.07 0.01 -0.08 -0.07 -0.01 0.08 0.07 53 1 0.02 -0.02 0.04 0.04 -0.17 -0.11 -0.04 0.17 0.11 54 1 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.03 -0.02 -0.00 85 86 87 B A A Frequencies -- 1035.9629 1036.0315 1048.5454 Red. masses -- 2.2216 2.1973 1.9324 Frc consts -- 1.4048 1.3896 1.2518 IR Inten -- 4.7861 2.8231 4.5875 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 2 6 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 -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 0.01 5 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 6 6 0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 0.00 -0.00 7 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 -0.01 8 6 -0.01 -0.00 -0.01 -0.01 0.00 -0.01 -0.00 -0.01 0.00 9 6 -0.02 -0.05 -0.00 -0.02 -0.05 0.00 0.04 0.01 0.03 10 6 0.08 -0.01 0.07 0.08 -0.01 0.07 -0.06 0.01 -0.06 11 6 0.03 0.08 -0.03 0.03 0.08 -0.03 0.01 -0.03 0.02 12 6 -0.05 0.01 -0.05 -0.05 0.01 -0.05 0.04 -0.00 0.04 13 6 0.00 -0.01 0.01 0.00 -0.01 0.01 -0.06 -0.00 -0.05 14 6 0.01 -0.01 0.01 0.01 -0.01 0.01 -0.05 -0.05 -0.01 15 6 0.01 0.01 0.00 0.01 0.01 0.00 -0.00 0.01 -0.01 16 6 0.03 -0.02 0.04 0.03 -0.02 0.04 0.04 0.03 0.02 17 6 -0.06 -0.08 -0.01 -0.06 -0.08 -0.01 -0.06 -0.07 -0.00 18 6 -0.04 0.05 -0.06 -0.04 0.05 -0.06 -0.01 0.03 -0.03 19 6 0.04 0.05 0.00 0.04 0.05 0.00 0.04 0.05 0.01 20 1 0.22 0.09 0.12 0.22 0.09 0.12 0.27 0.09 0.16 21 1 0.00 0.13 -0.08 0.00 0.13 -0.08 0.04 0.11 -0.04 22 1 -0.04 -0.16 0.08 -0.04 -0.16 0.08 -0.03 -0.16 0.08 23 1 0.22 -0.01 0.14 0.22 -0.01 0.14 0.26 0.05 0.14 24 1 -0.24 -0.13 -0.11 -0.24 -0.13 -0.11 0.24 0.15 0.10 25 1 -0.04 0.12 -0.09 -0.04 0.12 -0.09 0.06 -0.06 0.07 26 1 0.10 -0.14 0.10 0.10 -0.14 0.09 -0.07 0.12 -0.08 27 1 -0.26 -0.16 0.02 -0.26 -0.16 0.02 0.26 0.12 0.02 28 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 29 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 30 1 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 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 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 33 7 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.02 0.01 -0.01 34 6 0.01 0.01 -0.00 -0.01 -0.01 0.00 0.00 -0.01 -0.01 35 6 0.03 -0.02 -0.04 -0.03 0.02 0.04 -0.04 -0.03 0.02 36 6 -0.06 -0.08 0.01 0.06 0.08 -0.01 0.06 0.07 -0.00 37 6 -0.04 0.05 0.06 0.04 -0.05 -0.06 0.01 -0.03 -0.03 38 6 0.04 0.05 -0.00 -0.04 -0.05 0.00 -0.04 -0.05 0.01 39 6 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.05 0.05 -0.01 40 6 0.00 -0.01 -0.01 -0.00 0.01 0.01 0.06 0.00 -0.05 41 6 -0.01 -0.00 0.01 0.01 -0.00 -0.01 0.00 0.01 0.00 42 6 -0.02 -0.05 0.00 0.02 0.05 0.00 -0.04 -0.01 0.03 43 6 0.08 -0.01 -0.07 -0.08 0.01 0.07 0.06 -0.01 -0.06 44 6 0.03 0.08 0.03 -0.03 -0.08 -0.03 -0.01 0.03 0.02 45 6 -0.05 0.01 0.05 0.05 -0.01 -0.05 -0.04 0.00 0.04 46 1 -0.24 -0.13 0.11 0.24 0.13 -0.11 -0.24 -0.15 0.10 47 1 -0.04 0.12 0.09 0.04 -0.12 -0.09 -0.06 0.06 0.07 48 1 0.10 -0.14 -0.10 -0.10 0.14 0.09 0.07 -0.12 -0.08 49 1 -0.26 -0.16 -0.02 0.26 0.16 0.02 -0.26 -0.12 0.02 50 1 0.22 0.09 -0.12 -0.22 -0.09 0.12 -0.27 -0.09 0.16 51 1 0.00 0.13 0.08 -0.00 -0.13 -0.08 -0.04 -0.11 -0.04 52 1 -0.04 -0.16 -0.08 0.04 0.16 0.08 0.03 0.16 0.08 53 1 0.22 -0.01 -0.14 -0.22 0.01 0.14 -0.26 -0.05 0.14 54 1 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 88 89 90 B B A Frequencies -- 1048.7917 1091.1785 1121.2681 Red. masses -- 1.9203 4.3291 1.9981 Frc consts -- 1.2445 3.0370 1.4801 IR Inten -- 33.0093 4.5853 0.3621 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.00 -0.01 0.12 0.00 -0.00 0.00 -0.02 2 6 0.01 0.00 -0.00 -0.02 0.08 0.08 -0.01 0.05 0.04 3 6 -0.00 0.00 -0.00 0.03 -0.10 0.11 0.00 -0.00 0.02 4 6 -0.00 -0.00 -0.00 0.01 -0.08 0.00 0.00 -0.00 -0.05 5 6 -0.00 0.00 0.00 0.03 -0.10 -0.11 -0.00 0.00 0.02 6 6 0.01 0.00 0.00 -0.02 0.08 -0.08 0.01 -0.05 0.04 7 7 -0.02 -0.01 -0.01 0.02 -0.06 0.03 0.00 -0.02 0.01 8 6 -0.00 -0.01 0.00 -0.02 -0.10 0.04 -0.02 0.01 -0.02 9 6 0.04 0.01 0.03 -0.03 0.08 -0.06 0.01 -0.07 0.04 10 6 -0.06 0.01 -0.06 0.04 -0.01 0.03 -0.00 0.03 -0.01 11 6 0.00 -0.03 0.02 0.00 -0.05 0.03 -0.02 0.02 -0.03 12 6 0.04 -0.00 0.03 -0.03 0.09 -0.08 0.04 -0.04 0.05 13 6 -0.06 -0.00 -0.05 0.02 -0.04 0.04 -0.03 0.04 -0.05 14 6 -0.05 -0.05 -0.01 -0.01 -0.05 0.02 0.02 0.06 -0.02 15 6 -0.00 0.01 -0.01 0.04 -0.06 0.07 0.01 0.02 -0.01 16 6 0.04 0.03 0.02 0.00 0.09 -0.05 0.01 -0.06 0.05 17 6 -0.05 -0.07 -0.00 -0.03 -0.03 -0.00 -0.00 0.02 -0.02 18 6 -0.01 0.03 -0.02 0.01 -0.04 0.03 0.01 0.03 -0.02 19 6 0.04 0.05 0.01 0.01 0.11 -0.06 -0.02 -0.07 0.02 20 1 0.27 0.09 0.16 -0.01 0.11 -0.07 -0.15 -0.09 -0.06 21 1 0.04 0.11 -0.04 -0.10 -0.23 0.05 0.15 0.27 -0.04 22 1 -0.03 -0.16 0.09 0.02 -0.14 0.09 -0.05 0.13 -0.12 23 1 0.26 0.05 0.14 -0.14 0.08 -0.13 0.12 -0.05 0.11 24 1 0.24 0.15 0.10 -0.03 0.10 -0.09 0.18 0.06 0.10 25 1 0.06 -0.06 0.07 0.16 -0.12 0.19 -0.22 0.12 -0.24 26 1 -0.07 0.12 -0.08 0.01 -0.16 0.12 0.03 0.19 -0.11 27 1 0.26 0.12 0.02 0.13 0.17 -0.06 -0.12 -0.15 0.04 28 6 -0.00 -0.00 -0.00 -0.01 0.03 0.02 0.00 0.00 -0.00 29 7 0.00 -0.00 -0.00 -0.02 0.06 0.04 0.00 -0.00 -0.00 30 1 0.01 -0.00 0.00 -0.03 0.20 0.00 -0.00 -0.00 -0.05 31 6 -0.00 -0.00 0.00 -0.01 0.03 -0.02 -0.00 -0.00 -0.00 32 7 0.00 -0.00 0.00 -0.02 0.06 -0.04 -0.00 0.00 -0.00 33 7 -0.02 -0.01 0.01 0.02 -0.06 -0.03 -0.00 0.02 0.01 34 6 -0.00 0.01 0.01 0.04 -0.06 -0.07 -0.01 -0.02 -0.01 35 6 0.04 0.03 -0.02 0.00 0.09 0.05 -0.01 0.06 0.05 36 6 -0.05 -0.07 0.00 -0.03 -0.03 0.00 0.00 -0.02 -0.02 37 6 -0.01 0.03 0.02 0.01 -0.04 -0.03 -0.01 -0.03 -0.02 38 6 0.04 0.05 -0.01 0.01 0.11 0.06 0.02 0.07 0.02 39 6 -0.05 -0.05 0.01 -0.01 -0.05 -0.02 -0.02 -0.06 -0.02 40 6 -0.06 -0.00 0.05 0.02 -0.04 -0.04 0.03 -0.04 -0.05 41 6 -0.00 -0.01 -0.00 -0.02 -0.10 -0.04 0.02 -0.01 -0.02 42 6 0.04 0.01 -0.03 -0.03 0.08 0.06 -0.01 0.07 0.04 43 6 -0.06 0.01 0.06 0.04 -0.01 -0.03 0.00 -0.03 -0.01 44 6 0.00 -0.03 -0.02 0.00 -0.05 -0.03 0.02 -0.02 -0.03 45 6 0.04 -0.00 -0.03 -0.03 0.09 0.08 -0.04 0.04 0.05 46 1 0.24 0.15 -0.10 -0.03 0.10 0.09 -0.18 -0.06 0.10 47 1 0.06 -0.06 -0.07 0.16 -0.12 -0.19 0.22 -0.12 -0.24 48 1 -0.07 0.12 0.08 0.01 -0.16 -0.12 -0.03 -0.19 -0.11 49 1 0.26 0.12 -0.02 0.13 0.17 0.06 0.12 0.15 0.04 50 1 0.27 0.09 -0.16 -0.01 0.11 0.07 0.15 0.09 -0.06 51 1 0.04 0.11 0.04 -0.10 -0.23 -0.05 -0.15 -0.27 -0.04 52 1 -0.03 -0.16 -0.09 0.02 -0.14 -0.09 0.05 -0.13 -0.12 53 1 0.26 0.05 -0.14 -0.14 0.08 0.13 -0.12 0.05 0.11 54 1 0.02 0.03 -0.00 -0.03 0.05 0.00 0.00 -0.00 -0.02 91 92 93 A B B Frequencies -- 1136.2725 1136.3452 1140.2798 Red. masses -- 1.5612 1.5558 1.7773 Frc consts -- 1.1876 1.1836 1.3616 IR Inten -- 7.4882 36.0791 1.9157 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.06 -0.00 2 6 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.02 3 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.02 -0.06 0.06 4 6 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.02 -0.00 5 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.02 -0.06 -0.06 6 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.02 7 7 0.02 0.01 0.01 0.02 0.01 0.01 0.01 -0.04 0.02 8 6 0.00 -0.04 0.02 0.00 -0.03 0.02 -0.03 -0.05 0.00 9 6 0.01 0.04 -0.02 0.01 0.04 -0.02 -0.01 -0.04 0.02 10 6 -0.00 -0.02 0.01 -0.00 -0.02 0.01 0.02 0.02 0.00 11 6 0.03 -0.00 0.03 0.03 -0.00 0.03 -0.02 0.01 -0.02 12 6 -0.04 0.02 -0.04 -0.04 0.02 -0.04 0.03 -0.00 0.02 13 6 -0.03 -0.02 -0.01 -0.03 -0.02 -0.01 -0.02 0.02 -0.03 14 6 -0.03 -0.00 -0.02 -0.03 -0.00 -0.02 0.02 0.04 -0.01 15 6 -0.00 0.04 -0.03 -0.00 0.04 -0.03 0.03 -0.01 0.03 16 6 0.02 -0.04 0.04 0.02 -0.03 0.04 0.02 -0.03 0.03 17 6 -0.01 0.02 -0.02 -0.01 0.02 -0.02 -0.02 0.00 -0.02 18 6 0.03 0.03 0.00 0.03 0.03 0.00 0.02 0.03 -0.00 19 6 -0.03 -0.06 0.01 -0.03 -0.06 0.01 -0.02 -0.02 -0.00 20 1 -0.15 -0.08 -0.07 -0.15 -0.08 -0.07 -0.22 -0.06 -0.14 21 1 0.16 0.25 -0.02 0.16 0.25 -0.02 0.16 0.27 -0.03 22 1 -0.07 0.17 -0.16 -0.07 0.17 -0.15 -0.05 0.06 -0.07 23 1 0.21 -0.02 0.15 0.21 -0.02 0.15 0.06 -0.03 0.06 24 1 -0.15 -0.06 -0.07 -0.15 -0.06 -0.08 0.24 0.16 0.09 25 1 0.19 -0.07 0.18 0.19 -0.07 0.18 -0.23 0.10 -0.23 26 1 -0.03 -0.21 0.12 -0.03 -0.21 0.12 0.03 0.10 -0.04 27 1 0.20 0.16 0.00 0.20 0.16 0.00 -0.05 -0.08 0.02 28 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 29 7 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.03 0.02 30 1 -0.00 -0.00 -0.01 -0.00 0.02 -0.00 -0.05 0.25 -0.00 31 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 32 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.03 -0.02 33 7 -0.02 -0.01 0.01 0.02 0.01 -0.01 0.01 -0.04 -0.02 34 6 0.00 -0.04 -0.03 -0.00 0.04 0.03 0.03 -0.01 -0.03 35 6 -0.02 0.04 0.04 0.02 -0.03 -0.04 0.02 -0.03 -0.03 36 6 0.01 -0.02 -0.02 -0.01 0.02 0.02 -0.02 0.00 0.02 37 6 -0.03 -0.03 0.00 0.03 0.03 -0.00 0.02 0.03 0.00 38 6 0.03 0.06 0.01 -0.03 -0.06 -0.01 -0.02 -0.02 0.00 39 6 0.03 0.00 -0.02 -0.03 -0.00 0.02 0.02 0.04 0.01 40 6 0.03 0.02 -0.01 -0.03 -0.02 0.01 -0.02 0.02 0.03 41 6 -0.00 0.04 0.02 0.00 -0.03 -0.02 -0.03 -0.05 -0.00 42 6 -0.01 -0.04 -0.02 0.01 0.04 0.02 -0.01 -0.04 -0.02 43 6 0.00 0.02 0.01 -0.00 -0.02 -0.01 0.02 0.02 -0.00 44 6 -0.03 0.00 0.03 0.03 -0.00 -0.03 -0.02 0.01 0.02 45 6 0.04 -0.02 -0.04 -0.04 0.02 0.04 0.03 -0.00 -0.02 46 1 0.15 0.06 -0.07 -0.15 -0.06 0.08 0.24 0.16 -0.09 47 1 -0.19 0.07 0.18 0.19 -0.07 -0.18 -0.23 0.10 0.23 48 1 0.03 0.21 0.12 -0.03 -0.21 -0.12 0.03 0.10 0.04 49 1 -0.20 -0.16 0.00 0.20 0.16 -0.00 -0.05 -0.08 -0.02 50 1 0.15 0.08 -0.07 -0.15 -0.08 0.07 -0.22 -0.06 0.14 51 1 -0.16 -0.25 -0.02 0.16 0.25 0.02 0.16 0.27 0.03 52 1 0.07 -0.17 -0.16 -0.07 0.17 0.15 -0.05 0.06 0.07 53 1 -0.21 0.02 0.15 0.21 -0.02 -0.15 0.06 -0.03 -0.06 54 1 0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.05 0.19 -0.00 94 95 96 A B A Frequencies -- 1167.0917 1170.0155 1174.7160 Red. masses -- 1.1875 1.1832 1.1170 Frc consts -- 0.9530 0.9543 0.9081 IR Inten -- 8.6001 51.1685 0.0036 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 -0.00 0.02 0.00 -0.00 0.00 0.01 2 6 -0.00 0.02 0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 3 6 0.00 -0.00 0.01 0.01 -0.03 0.02 0.00 0.00 -0.01 4 6 0.00 -0.00 -0.03 0.00 -0.00 0.00 0.00 0.00 0.01 5 6 -0.00 0.00 0.01 0.01 -0.03 -0.02 -0.00 -0.00 -0.01 6 6 0.00 -0.02 0.02 0.00 -0.00 0.00 0.00 0.00 -0.01 7 7 0.00 -0.01 0.01 0.00 -0.02 0.01 -0.01 -0.01 -0.01 8 6 0.01 0.02 -0.01 0.00 0.00 -0.00 0.00 0.01 -0.01 9 6 -0.01 -0.01 -0.00 -0.01 -0.02 -0.00 -0.00 -0.01 0.00 10 6 -0.00 0.03 -0.02 0.00 0.04 -0.02 -0.00 0.02 -0.01 11 6 0.02 -0.01 0.02 0.02 -0.01 0.02 0.02 -0.01 0.02 12 6 -0.01 -0.01 0.00 -0.00 -0.01 0.00 -0.01 -0.01 -0.00 13 6 0.01 0.01 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 14 6 -0.01 -0.00 -0.01 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 15 6 -0.02 0.01 -0.02 -0.00 0.00 -0.01 0.01 -0.01 0.01 16 6 0.01 -0.00 0.01 0.02 -0.00 0.02 -0.00 0.00 -0.01 17 6 -0.00 0.02 -0.02 -0.01 0.02 -0.02 0.00 -0.02 0.02 18 6 -0.01 -0.02 0.00 -0.01 -0.02 0.00 0.02 0.03 -0.00 19 6 0.01 -0.01 0.01 0.00 -0.00 0.01 -0.01 0.00 -0.01 20 1 0.14 0.02 0.10 0.08 0.01 0.06 -0.17 -0.02 -0.12 21 1 -0.13 -0.22 0.02 -0.10 -0.17 0.02 0.17 0.28 -0.03 22 1 -0.08 0.21 -0.18 -0.09 0.22 -0.20 0.08 -0.22 0.20 23 1 0.16 0.02 0.10 0.18 0.02 0.12 -0.13 -0.01 -0.09 24 1 -0.15 -0.12 -0.04 -0.09 -0.07 -0.02 -0.12 -0.10 -0.04 25 1 0.20 -0.09 0.21 0.17 -0.08 0.18 0.20 -0.09 0.20 26 1 0.03 0.28 -0.16 0.04 0.32 -0.17 0.03 0.26 -0.14 27 1 -0.17 -0.12 -0.02 -0.20 -0.14 -0.03 -0.12 -0.09 -0.02 28 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 29 7 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 30 1 0.00 -0.00 -0.03 -0.03 0.15 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 7 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 33 7 -0.00 0.01 0.01 0.00 -0.02 -0.01 0.01 0.01 -0.01 34 6 0.02 -0.01 -0.02 -0.00 0.00 0.01 -0.01 0.01 0.01 35 6 -0.01 0.00 0.01 0.02 -0.00 -0.02 0.00 -0.00 -0.01 36 6 0.00 -0.02 -0.02 -0.01 0.02 0.02 -0.00 0.02 0.02 37 6 0.01 0.02 0.00 -0.01 -0.02 -0.00 -0.02 -0.03 -0.00 38 6 -0.01 0.01 0.01 0.00 -0.00 -0.01 0.01 -0.00 -0.01 39 6 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.00 -0.00 40 6 -0.01 -0.01 0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 41 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 -0.00 -0.01 -0.01 42 6 0.01 0.01 -0.00 -0.01 -0.02 0.00 0.00 0.01 0.00 43 6 0.00 -0.03 -0.02 0.00 0.04 0.02 0.00 -0.02 -0.01 44 6 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.02 0.01 0.02 45 6 0.01 0.01 0.00 -0.00 -0.01 -0.00 0.01 0.01 -0.00 46 1 0.15 0.12 -0.04 -0.09 -0.07 0.02 0.12 0.10 -0.04 47 1 -0.20 0.09 0.21 0.17 -0.08 -0.18 -0.20 0.09 0.20 48 1 -0.03 -0.28 -0.16 0.04 0.32 0.17 -0.03 -0.26 -0.14 49 1 0.17 0.12 -0.02 -0.20 -0.14 0.03 0.12 0.09 -0.02 50 1 -0.14 -0.02 0.10 0.08 0.01 -0.06 0.17 0.02 -0.12 51 1 0.13 0.22 0.02 -0.10 -0.17 -0.02 -0.17 -0.28 -0.03 52 1 0.08 -0.21 -0.18 -0.09 0.22 0.20 -0.08 0.22 0.20 53 1 -0.16 -0.02 0.10 0.18 0.02 -0.12 0.13 0.01 -0.09 54 1 0.00 -0.00 -0.02 -0.03 0.12 0.00 -0.00 -0.00 0.01 97 98 99 B B A Frequencies -- 1174.8395 1192.9881 1194.0466 Red. masses -- 1.1127 1.6693 2.8711 Frc consts -- 0.9049 1.3998 2.4118 IR Inten -- 0.1771 10.5358 15.6625 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 0.03 0.00 0.00 -0.00 0.12 2 6 0.00 0.00 0.00 0.01 -0.07 -0.04 0.01 -0.07 -0.12 3 6 -0.00 0.00 -0.00 0.02 -0.08 0.05 -0.01 0.04 -0.11 4 6 0.00 -0.00 -0.00 -0.00 0.02 0.00 0.00 -0.00 0.14 5 6 -0.00 0.00 0.00 0.02 -0.08 -0.05 0.01 -0.04 -0.11 6 6 0.00 0.00 -0.00 0.01 -0.07 0.04 -0.01 0.07 -0.12 7 7 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 -0.01 -0.01 0.00 8 6 -0.00 0.01 -0.01 0.01 0.05 -0.02 -0.01 -0.06 0.02 9 6 -0.00 -0.01 0.00 0.02 0.01 0.01 -0.03 -0.01 -0.02 10 6 -0.00 0.02 -0.01 -0.02 -0.02 -0.00 0.02 0.03 0.00 11 6 0.02 -0.01 0.02 0.01 0.01 0.00 -0.02 -0.01 -0.00 12 6 -0.01 -0.01 -0.00 -0.01 -0.03 0.01 0.02 0.04 -0.01 13 6 -0.00 -0.00 -0.00 -0.01 0.02 -0.02 0.02 -0.02 0.03 14 6 -0.00 -0.00 -0.00 0.01 0.03 -0.01 -0.01 -0.04 0.02 15 6 0.00 -0.01 0.01 -0.02 0.03 -0.04 0.05 -0.05 0.07 16 6 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 0.04 0.02 0.02 17 6 0.01 -0.02 0.02 0.02 -0.00 0.02 -0.04 0.01 -0.04 18 6 0.02 0.03 -0.00 -0.01 -0.00 -0.01 0.02 -0.00 0.01 19 6 -0.01 0.00 -0.01 0.02 -0.01 0.02 -0.02 0.03 -0.04 20 1 -0.16 -0.02 -0.11 0.13 0.01 0.10 -0.21 -0.01 -0.17 21 1 0.17 0.28 -0.03 -0.02 -0.02 -0.01 0.02 0.01 0.01 22 1 0.09 -0.23 0.21 0.07 -0.11 0.11 -0.13 0.22 -0.23 23 1 -0.14 -0.01 -0.09 -0.12 -0.02 -0.08 0.21 0.04 0.13 24 1 -0.13 -0.10 -0.04 -0.13 -0.12 -0.03 0.17 0.16 0.04 25 1 0.19 -0.09 0.20 0.03 0.00 0.02 -0.05 0.00 -0.04 26 1 0.03 0.25 -0.13 -0.03 -0.12 0.05 0.05 0.18 -0.08 27 1 -0.11 -0.08 -0.02 0.11 0.06 0.02 -0.17 -0.10 -0.04 28 6 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 0.02 29 7 0.00 -0.00 -0.00 -0.01 0.03 0.02 -0.01 0.03 0.01 30 1 0.01 -0.03 -0.00 -0.10 0.55 0.00 0.00 -0.00 0.15 31 6 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 0.02 32 7 0.00 -0.00 0.00 -0.01 0.03 -0.02 0.01 -0.03 0.01 33 7 -0.01 -0.01 0.01 -0.00 0.00 0.00 0.01 0.01 0.00 34 6 0.00 -0.01 -0.01 -0.02 0.03 0.04 -0.05 0.05 0.07 35 6 -0.01 0.00 0.01 -0.02 -0.01 0.01 -0.04 -0.02 0.02 36 6 0.01 -0.02 -0.02 0.02 -0.00 -0.02 0.04 -0.01 -0.04 37 6 0.02 0.03 0.00 -0.01 -0.00 0.01 -0.02 0.00 0.01 38 6 -0.01 0.00 0.01 0.02 -0.01 -0.02 0.02 -0.03 -0.04 39 6 -0.00 -0.00 0.00 0.01 0.03 0.01 0.01 0.04 0.02 40 6 -0.00 -0.00 0.00 -0.01 0.02 0.02 -0.02 0.02 0.03 41 6 -0.00 0.01 0.01 0.01 0.05 0.02 0.01 0.06 0.02 42 6 -0.00 -0.01 -0.00 0.02 0.01 -0.01 0.03 0.01 -0.02 43 6 -0.00 0.02 0.01 -0.02 -0.02 0.00 -0.02 -0.03 0.00 44 6 0.02 -0.01 -0.02 0.01 0.01 -0.00 0.02 0.01 -0.00 45 6 -0.01 -0.01 0.00 -0.01 -0.03 -0.01 -0.02 -0.04 -0.01 46 1 -0.13 -0.10 0.04 -0.13 -0.12 0.03 -0.17 -0.16 0.04 47 1 0.19 -0.09 -0.20 0.03 0.00 -0.02 0.05 -0.00 -0.04 48 1 0.03 0.25 0.13 -0.03 -0.12 -0.05 -0.05 -0.18 -0.08 49 1 -0.11 -0.08 0.02 0.11 0.06 -0.02 0.17 0.10 -0.04 50 1 -0.16 -0.02 0.11 0.13 0.01 -0.10 0.21 0.01 -0.17 51 1 0.17 0.28 0.03 -0.02 -0.02 0.01 -0.02 -0.01 0.01 52 1 0.09 -0.23 -0.21 0.07 -0.11 -0.11 0.13 -0.22 -0.23 53 1 -0.14 -0.01 0.09 -0.12 -0.02 0.08 -0.21 -0.04 0.13 54 1 0.01 0.00 -0.00 -0.13 0.57 0.00 0.00 -0.00 0.13 100 101 102 A B A Frequencies -- 1224.3642 1232.1052 1236.9638 Red. masses -- 3.7141 3.1357 3.6868 Frc consts -- 3.2804 2.8046 3.3236 IR Inten -- 46.8235 368.8719 24.8250 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.15 -0.01 0.02 0.00 -0.00 0.00 0.12 2 6 -0.02 0.09 -0.04 0.01 -0.00 0.02 0.01 0.04 -0.04 3 6 -0.03 0.11 -0.11 -0.00 0.00 -0.00 -0.03 0.11 -0.12 4 6 -0.00 0.00 0.04 -0.00 -0.00 0.00 -0.00 0.00 0.04 5 6 0.03 -0.11 -0.11 -0.00 0.00 0.00 0.03 -0.11 -0.12 6 6 0.02 -0.09 -0.04 0.01 -0.00 -0.02 -0.01 -0.04 -0.04 7 7 -0.08 -0.07 -0.02 -0.12 -0.06 -0.06 0.09 0.03 0.07 8 6 0.02 0.14 -0.06 0.01 0.13 -0.07 -0.02 -0.11 0.06 9 6 0.05 0.01 0.04 0.05 0.02 0.03 -0.04 -0.03 -0.01 10 6 -0.04 -0.04 -0.00 -0.03 -0.05 0.00 0.02 0.04 -0.01 11 6 0.01 0.01 0.00 -0.02 0.00 -0.01 0.03 0.00 0.02 12 6 -0.00 -0.06 0.03 0.02 -0.03 0.03 -0.04 -0.01 -0.02 13 6 -0.02 0.06 -0.05 0.03 0.02 0.01 -0.06 0.02 -0.06 14 6 0.05 0.07 -0.01 0.03 0.00 0.02 -0.00 0.06 -0.04 15 6 0.03 -0.05 0.06 0.05 -0.11 0.11 -0.01 0.10 -0.08 16 6 0.02 -0.01 0.02 0.05 0.03 0.03 -0.05 -0.04 -0.01 17 6 -0.02 0.01 -0.02 -0.04 0.01 -0.04 0.03 -0.01 0.03 18 6 -0.03 -0.02 -0.01 -0.01 -0.02 -0.00 -0.01 0.00 -0.00 19 6 0.03 0.01 0.02 0.01 0.04 -0.02 0.01 -0.05 0.03 20 1 -0.02 0.00 -0.02 -0.27 -0.00 -0.21 0.35 0.01 0.27 21 1 -0.05 -0.04 -0.01 -0.01 -0.00 -0.01 -0.03 -0.04 0.00 22 1 -0.03 0.04 -0.05 -0.08 0.10 -0.12 0.05 -0.07 0.08 23 1 -0.03 -0.02 -0.01 0.19 0.04 0.11 -0.30 -0.08 -0.18 24 1 -0.33 -0.32 -0.06 -0.25 -0.24 -0.05 0.09 0.10 0.02 25 1 0.04 -0.00 0.03 -0.00 -0.01 -0.00 0.04 0.00 0.03 26 1 -0.06 -0.18 0.07 -0.04 -0.13 0.05 0.03 0.08 -0.03 27 1 0.26 0.15 0.07 0.18 0.11 0.05 -0.03 -0.03 -0.01 28 6 -0.00 0.01 0.02 0.00 -0.00 -0.00 -0.00 0.01 0.02 29 7 -0.01 0.04 0.03 0.00 -0.00 -0.00 -0.01 0.04 0.03 30 1 -0.00 0.00 0.04 0.02 -0.08 -0.00 0.00 0.00 0.04 31 6 0.00 -0.01 0.02 0.00 -0.00 0.00 0.00 -0.01 0.02 32 7 0.01 -0.04 0.03 0.00 -0.00 0.00 0.01 -0.04 0.03 33 7 0.08 0.07 -0.02 -0.12 -0.06 0.06 -0.09 -0.03 0.07 34 6 -0.03 0.05 0.06 0.05 -0.11 -0.11 0.01 -0.10 -0.08 35 6 -0.02 0.01 0.02 0.05 0.03 -0.03 0.05 0.04 -0.01 36 6 0.02 -0.01 -0.02 -0.04 0.01 0.04 -0.03 0.01 0.03 37 6 0.03 0.02 -0.01 -0.01 -0.02 0.00 0.01 -0.00 -0.00 38 6 -0.03 -0.01 0.02 0.01 0.04 0.02 -0.01 0.05 0.03 39 6 -0.05 -0.07 -0.01 0.03 0.00 -0.02 0.00 -0.06 -0.04 40 6 0.02 -0.06 -0.05 0.03 0.02 -0.01 0.06 -0.02 -0.06 41 6 -0.02 -0.14 -0.06 0.01 0.13 0.07 0.02 0.11 0.06 42 6 -0.05 -0.01 0.04 0.05 0.02 -0.03 0.04 0.03 -0.01 43 6 0.04 0.04 -0.00 -0.03 -0.05 -0.00 -0.02 -0.04 -0.01 44 6 -0.01 -0.01 0.00 -0.02 0.00 0.01 -0.03 -0.00 0.02 45 6 0.00 0.06 0.03 0.02 -0.03 -0.03 0.04 0.01 -0.02 46 1 0.33 0.32 -0.06 -0.25 -0.24 0.05 -0.09 -0.10 0.02 47 1 -0.04 0.00 0.03 -0.00 -0.01 0.00 -0.04 -0.00 0.03 48 1 0.06 0.18 0.07 -0.04 -0.13 -0.05 -0.03 -0.08 -0.03 49 1 -0.26 -0.15 0.07 0.18 0.11 -0.05 0.03 0.03 -0.01 50 1 0.02 -0.00 -0.02 -0.27 -0.00 0.21 -0.35 -0.01 0.27 51 1 0.05 0.04 -0.01 -0.01 -0.00 0.01 0.03 0.04 0.00 52 1 0.03 -0.04 -0.05 -0.08 0.10 0.12 -0.05 0.07 0.08 53 1 0.03 0.02 -0.01 0.19 0.04 -0.11 0.30 0.08 -0.18 54 1 0.00 -0.00 0.16 0.00 0.15 0.00 0.00 -0.00 0.14 103 104 105 B A B Frequencies -- 1246.7638 1258.1217 1286.6698 Red. masses -- 2.6533 3.9103 1.4576 Frc consts -- 2.4300 3.6467 1.4217 IR Inten -- 49.9627 17.4157 86.7446 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.00 0.00 -0.00 0.07 -0.01 0.05 0.00 2 6 -0.01 0.03 0.02 -0.01 0.11 0.02 0.01 -0.07 0.10 3 6 -0.00 0.02 0.01 -0.03 0.12 -0.05 -0.00 0.02 0.00 4 6 0.00 -0.02 0.00 0.00 -0.00 -0.05 -0.01 0.03 0.00 5 6 -0.00 0.02 -0.01 0.03 -0.12 -0.05 -0.00 0.02 -0.00 6 6 -0.01 0.03 -0.02 0.01 -0.11 0.02 0.01 -0.07 -0.10 7 7 0.00 -0.02 0.01 0.01 -0.02 0.02 -0.00 0.02 -0.00 8 6 -0.05 -0.07 -0.00 0.08 0.11 -0.00 0.01 -0.01 0.02 9 6 -0.01 -0.04 0.02 0.02 0.05 -0.02 -0.01 0.00 -0.01 10 6 0.02 0.03 -0.00 -0.04 -0.04 -0.00 -0.00 0.01 -0.00 11 6 0.04 0.00 0.03 -0.04 0.00 -0.03 0.00 0.00 0.00 12 6 -0.04 -0.04 -0.00 0.03 0.03 0.01 -0.01 -0.00 -0.01 13 6 -0.08 0.06 -0.10 0.07 -0.05 0.09 -0.00 -0.01 0.00 14 6 0.06 0.13 -0.03 -0.06 -0.11 0.02 -0.00 -0.01 -0.00 15 6 0.06 -0.01 0.05 -0.09 0.05 -0.10 0.03 0.02 0.01 16 6 0.01 -0.03 0.03 -0.04 0.02 -0.04 -0.00 -0.01 0.00 17 6 -0.02 0.01 -0.02 0.05 -0.01 0.04 -0.00 -0.01 0.00 18 6 -0.04 -0.03 -0.01 0.04 0.04 0.01 0.01 0.00 0.00 19 6 0.04 -0.01 0.04 -0.04 -0.01 -0.03 -0.01 -0.00 -0.01 20 1 0.18 0.02 0.13 -0.08 -0.02 -0.05 0.05 0.01 0.03 21 1 -0.07 -0.08 -0.01 0.06 0.07 0.00 0.00 0.00 0.00 22 1 -0.04 0.03 -0.05 0.08 -0.08 0.11 -0.03 0.04 -0.05 23 1 -0.29 -0.08 -0.17 0.28 0.07 0.16 -0.07 -0.02 -0.04 24 1 -0.17 -0.14 -0.04 0.12 0.09 0.04 0.05 0.04 0.01 25 1 0.08 -0.01 0.06 -0.07 0.01 -0.06 0.01 -0.00 0.01 26 1 0.03 0.08 -0.02 -0.05 -0.15 0.04 -0.00 -0.03 0.01 27 1 0.29 0.16 0.08 -0.33 -0.19 -0.09 -0.05 -0.03 -0.02 28 6 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 0.00 29 7 0.00 -0.00 -0.00 -0.01 0.03 0.02 0.00 -0.00 -0.00 30 1 0.04 -0.22 0.00 -0.00 0.00 -0.06 0.13 -0.65 0.00 31 6 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.00 -0.00 32 7 0.00 -0.00 0.00 0.01 -0.03 0.02 0.00 -0.00 0.00 33 7 0.00 -0.02 -0.01 -0.01 0.02 0.02 -0.00 0.02 0.00 34 6 0.06 -0.01 -0.05 0.09 -0.05 -0.10 0.03 0.02 -0.01 35 6 0.01 -0.03 -0.03 0.04 -0.02 -0.04 -0.00 -0.01 -0.00 36 6 -0.02 0.01 0.02 -0.05 0.01 0.04 -0.00 -0.01 -0.00 37 6 -0.04 -0.03 0.01 -0.04 -0.04 0.01 0.01 0.00 -0.00 38 6 0.04 -0.01 -0.04 0.04 0.01 -0.03 -0.01 -0.00 0.01 39 6 0.06 0.13 0.03 0.06 0.11 0.02 -0.00 -0.01 0.00 40 6 -0.08 0.06 0.10 -0.07 0.05 0.09 -0.00 -0.01 -0.00 41 6 -0.05 -0.07 0.00 -0.08 -0.11 -0.00 0.01 -0.01 -0.02 42 6 -0.01 -0.04 -0.02 -0.02 -0.05 -0.02 -0.01 0.00 0.01 43 6 0.02 0.03 0.00 0.04 0.04 -0.00 -0.00 0.01 0.00 44 6 0.04 0.00 -0.03 0.04 -0.00 -0.03 0.00 0.00 -0.00 45 6 -0.04 -0.04 0.00 -0.03 -0.03 0.01 -0.01 -0.00 0.01 46 1 -0.17 -0.14 0.04 -0.12 -0.09 0.04 0.05 0.04 -0.01 47 1 0.08 -0.01 -0.06 0.07 -0.01 -0.06 0.01 -0.00 -0.01 48 1 0.03 0.08 0.02 0.05 0.15 0.04 -0.00 -0.03 -0.01 49 1 0.29 0.16 -0.08 0.33 0.19 -0.09 -0.05 -0.03 0.02 50 1 0.18 0.02 -0.13 0.08 0.02 -0.05 0.05 0.01 -0.03 51 1 -0.07 -0.08 0.01 -0.06 -0.07 0.00 0.00 0.00 -0.00 52 1 -0.04 0.03 0.05 -0.08 0.08 0.11 -0.03 0.04 0.05 53 1 -0.29 -0.08 0.17 -0.28 -0.07 0.16 -0.07 -0.02 0.04 54 1 0.06 -0.23 0.00 -0.00 -0.00 0.09 -0.15 0.67 0.00 106 107 108 B A B Frequencies -- 1298.4863 1332.3022 1334.6800 Red. masses -- 4.8188 1.9839 2.0515 Frc consts -- 4.7870 2.0748 2.1531 IR Inten -- 51.6765 0.6880 88.5331 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.17 0.00 0.00 0.00 0.02 -0.00 0.03 -0.00 2 6 -0.01 0.08 -0.15 -0.01 0.01 -0.04 0.00 0.02 0.02 3 6 -0.02 0.13 0.28 0.02 -0.08 0.00 -0.00 -0.01 -0.01 4 6 0.04 -0.21 0.00 -0.00 0.00 0.04 -0.00 0.01 -0.00 5 6 -0.02 0.13 -0.28 -0.02 0.08 0.00 -0.00 -0.01 0.01 6 6 -0.01 0.08 0.15 0.01 -0.01 -0.04 0.00 0.02 -0.02 7 7 0.01 -0.04 0.04 -0.05 -0.06 -0.00 -0.01 -0.06 0.02 8 6 0.01 0.02 -0.01 0.09 0.04 0.04 0.08 0.03 0.04 9 6 0.01 0.00 0.00 0.03 0.03 0.00 0.02 0.01 0.01 10 6 -0.01 -0.01 0.00 -0.03 0.02 -0.03 -0.02 0.03 -0.03 11 6 -0.00 0.00 -0.00 0.01 0.02 -0.01 0.02 0.03 0.00 12 6 0.01 -0.00 0.01 -0.04 -0.03 -0.02 -0.06 -0.05 -0.02 13 6 0.00 0.01 -0.00 -0.04 -0.04 -0.00 -0.07 -0.03 -0.03 14 6 -0.00 0.01 -0.01 0.01 0.05 -0.02 0.05 0.05 0.01 15 6 -0.05 -0.00 -0.03 0.03 0.02 0.01 -0.04 -0.02 -0.02 16 6 -0.01 0.00 -0.01 0.01 -0.01 0.02 -0.00 -0.01 0.01 17 6 0.01 0.01 0.00 -0.01 -0.01 -0.00 0.00 0.03 -0.02 18 6 -0.00 -0.00 -0.00 -0.01 -0.02 -0.00 -0.03 -0.01 -0.02 19 6 0.01 -0.01 0.01 0.00 -0.01 0.01 0.05 0.01 0.04 20 1 -0.01 -0.01 -0.00 0.10 0.01 0.07 -0.17 -0.03 -0.11 21 1 0.01 0.01 -0.00 0.03 0.06 -0.01 -0.09 -0.10 -0.01 22 1 0.05 -0.06 0.08 -0.04 0.07 -0.07 0.06 -0.10 0.10 23 1 0.09 0.01 0.05 -0.16 -0.04 -0.10 0.09 0.00 0.07 24 1 -0.02 -0.03 -0.00 0.25 0.20 0.07 0.27 0.21 0.08 25 1 -0.01 0.00 -0.01 0.15 -0.05 0.15 0.18 -0.04 0.16 26 1 -0.01 -0.02 0.00 -0.06 -0.28 0.12 -0.05 -0.26 0.11 27 1 -0.01 -0.01 0.00 -0.30 -0.20 -0.07 -0.23 -0.17 -0.05 28 6 0.00 -0.01 0.02 0.00 -0.01 0.00 0.00 0.00 -0.00 29 7 -0.00 0.02 0.00 0.00 -0.02 -0.01 0.00 -0.00 0.00 30 1 0.08 -0.65 0.00 0.00 0.00 0.05 0.01 -0.03 -0.00 31 6 0.00 -0.01 -0.02 -0.00 0.01 0.00 0.00 0.00 0.00 32 7 -0.00 0.02 -0.00 -0.00 0.02 -0.01 0.00 -0.00 -0.00 33 7 0.01 -0.04 -0.04 0.05 0.06 -0.00 -0.01 -0.06 -0.02 34 6 -0.05 -0.00 0.03 -0.03 -0.02 0.01 -0.04 -0.02 0.02 35 6 -0.01 0.00 0.01 -0.01 0.01 0.02 -0.00 -0.01 -0.01 36 6 0.01 0.01 -0.00 0.01 0.01 -0.00 0.00 0.03 0.02 37 6 -0.00 -0.00 0.00 0.01 0.02 -0.00 -0.03 -0.01 0.02 38 6 0.01 -0.01 -0.01 -0.00 0.01 0.01 0.05 0.01 -0.04 39 6 -0.00 0.01 0.01 -0.01 -0.05 -0.02 0.05 0.05 -0.01 40 6 0.00 0.01 0.00 0.04 0.04 -0.00 -0.07 -0.03 0.03 41 6 0.01 0.02 0.01 -0.09 -0.04 0.04 0.08 0.03 -0.04 42 6 0.01 0.00 -0.00 -0.03 -0.03 0.00 0.02 0.01 -0.01 43 6 -0.01 -0.01 -0.00 0.03 -0.02 -0.03 -0.02 0.03 0.03 44 6 -0.00 0.00 0.00 -0.01 -0.02 -0.01 0.02 0.03 -0.00 45 6 0.01 -0.00 -0.01 0.04 0.03 -0.02 -0.06 -0.05 0.02 46 1 -0.02 -0.03 0.00 -0.25 -0.20 0.07 0.27 0.21 -0.08 47 1 -0.01 0.00 0.01 -0.15 0.05 0.15 0.18 -0.04 -0.16 48 1 -0.01 -0.02 -0.00 0.06 0.28 0.12 -0.05 -0.26 -0.11 49 1 -0.01 -0.01 -0.00 0.30 0.20 -0.07 -0.23 -0.17 0.05 50 1 -0.01 -0.01 0.00 -0.10 -0.01 0.07 -0.17 -0.03 0.11 51 1 0.01 0.01 0.00 -0.03 -0.06 -0.01 -0.09 -0.10 0.01 52 1 0.05 -0.06 -0.08 0.04 -0.07 -0.07 0.06 -0.10 -0.10 53 1 0.09 0.01 -0.05 0.16 0.04 -0.10 0.09 0.00 -0.07 54 1 -0.05 0.42 0.00 0.00 -0.00 0.02 0.02 -0.09 -0.00 109 110 111 A B B Frequencies -- 1337.0418 1340.3570 1350.7560 Red. masses -- 1.8414 1.7244 3.1781 Frc consts -- 1.9395 1.8253 3.4164 IR Inten -- 4.2950 119.3736 474.4535 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.02 0.00 0.01 -0.09 -0.00 2 6 -0.01 0.01 -0.00 -0.01 -0.02 0.03 0.01 -0.04 -0.07 3 6 0.00 -0.02 0.00 0.00 -0.01 -0.01 -0.00 0.01 0.01 4 6 0.00 0.00 0.00 -0.01 0.03 0.00 0.01 -0.04 -0.00 5 6 -0.00 0.02 0.00 0.00 -0.01 0.01 -0.00 0.01 -0.01 6 6 0.01 -0.01 -0.00 -0.01 -0.02 -0.03 0.01 -0.04 0.07 7 7 -0.02 -0.01 -0.02 0.05 0.03 0.03 -0.02 0.14 -0.09 8 6 -0.01 0.01 -0.02 -0.03 -0.02 -0.01 -0.08 -0.05 -0.03 9 6 0.00 0.01 -0.01 -0.03 -0.04 0.00 0.02 0.01 0.01 10 6 -0.00 -0.03 0.02 0.01 0.01 0.00 0.02 -0.02 0.03 11 6 -0.03 -0.02 -0.01 0.02 -0.01 0.03 -0.02 0.05 -0.04 12 6 0.05 0.03 0.02 -0.00 -0.01 0.00 -0.01 0.00 -0.01 13 6 0.06 0.01 0.04 -0.01 0.05 -0.04 -0.07 -0.11 0.01 14 6 -0.07 -0.02 -0.05 0.04 -0.04 0.05 0.07 -0.01 0.07 15 6 0.06 0.04 0.02 -0.06 -0.02 -0.03 0.07 0.01 0.04 16 6 0.02 0.00 0.01 -0.04 0.00 -0.03 0.00 -0.01 0.01 17 6 -0.00 -0.04 0.02 0.01 0.02 -0.00 -0.02 -0.02 -0.00 18 6 0.03 -0.01 0.03 0.00 0.03 -0.02 -0.01 0.03 -0.03 19 6 -0.06 -0.02 -0.04 0.03 0.01 0.01 0.02 0.02 0.01 20 1 0.33 0.05 0.23 -0.26 -0.04 -0.19 -0.20 -0.02 -0.15 21 1 0.17 0.22 0.00 -0.14 -0.20 0.01 -0.16 -0.20 -0.01 22 1 -0.09 0.17 -0.18 0.08 -0.15 0.16 -0.06 0.06 -0.08 23 1 -0.24 -0.03 -0.16 0.28 0.05 0.18 -0.07 -0.02 -0.04 24 1 -0.15 -0.12 -0.05 -0.11 -0.09 -0.03 0.22 0.19 0.06 25 1 -0.11 0.01 -0.09 -0.08 0.04 -0.08 0.23 -0.05 0.21 26 1 0.01 0.07 -0.04 0.03 0.13 -0.05 0.04 0.11 -0.03 27 1 0.02 0.03 -0.00 0.20 0.13 0.05 0.04 0.02 0.02 28 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 29 7 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 30 1 -0.00 0.00 0.01 0.03 -0.13 -0.00 -0.05 0.22 -0.00 31 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 33 7 0.02 0.01 -0.02 0.05 0.03 -0.03 -0.02 0.14 0.09 34 6 -0.06 -0.04 0.02 -0.06 -0.02 0.03 0.07 0.01 -0.04 35 6 -0.02 -0.00 0.01 -0.04 0.00 0.03 0.00 -0.01 -0.01 36 6 0.00 0.04 0.02 0.01 0.02 0.00 -0.02 -0.02 0.00 37 6 -0.03 0.01 0.03 0.00 0.03 0.02 -0.01 0.03 0.03 38 6 0.06 0.02 -0.04 0.03 0.01 -0.01 0.02 0.02 -0.01 39 6 0.07 0.02 -0.05 0.04 -0.04 -0.05 0.07 -0.01 -0.07 40 6 -0.06 -0.01 0.04 -0.01 0.05 0.04 -0.07 -0.11 -0.01 41 6 0.01 -0.01 -0.02 -0.03 -0.02 0.01 -0.08 -0.05 0.03 42 6 -0.00 -0.01 -0.01 -0.03 -0.04 -0.00 0.02 0.01 -0.01 43 6 0.00 0.03 0.02 0.01 0.01 -0.00 0.02 -0.02 -0.03 44 6 0.03 0.02 -0.01 0.02 -0.01 -0.03 -0.02 0.05 0.04 45 6 -0.05 -0.03 0.02 -0.00 -0.01 -0.00 -0.01 0.00 0.01 46 1 0.15 0.12 -0.05 -0.11 -0.09 0.03 0.22 0.19 -0.06 47 1 0.11 -0.01 -0.09 -0.08 0.04 0.08 0.23 -0.05 -0.21 48 1 -0.01 -0.07 -0.04 0.03 0.13 0.05 0.04 0.11 0.03 49 1 -0.02 -0.03 -0.00 0.20 0.13 -0.05 0.04 0.02 -0.02 50 1 -0.33 -0.05 0.23 -0.26 -0.04 0.19 -0.20 -0.02 0.15 51 1 -0.17 -0.22 0.00 -0.14 -0.20 -0.01 -0.16 -0.20 0.01 52 1 0.09 -0.17 -0.18 0.08 -0.15 -0.16 -0.06 0.06 0.08 53 1 0.24 0.03 -0.16 0.28 0.05 -0.18 -0.07 -0.02 0.04 54 1 -0.00 -0.00 0.01 -0.04 0.08 0.00 -0.03 0.23 -0.00 112 113 114 A B A Frequencies -- 1352.8026 1359.6422 1359.6769 Red. masses -- 4.7374 6.6079 4.5091 Frc consts -- 5.1081 7.1972 4.9115 IR Inten -- 110.5763 3.2277 72.1315 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.03 -0.00 -0.04 -0.00 -0.00 -0.00 0.00 2 6 -0.00 0.00 -0.06 0.02 0.03 -0.05 -0.01 0.03 0.02 3 6 0.03 -0.15 -0.02 -0.01 0.01 0.01 -0.00 0.02 0.01 4 6 0.00 -0.00 0.09 0.01 -0.05 0.00 0.00 -0.00 -0.02 5 6 -0.03 0.15 -0.02 -0.01 0.01 -0.01 0.00 -0.02 0.01 6 6 0.00 -0.00 -0.06 0.02 0.03 0.05 0.01 -0.03 0.02 7 7 -0.01 -0.08 0.05 -0.10 -0.04 -0.07 -0.04 0.02 -0.05 8 6 0.09 0.02 0.06 0.12 0.02 0.08 -0.05 0.01 -0.04 9 6 -0.07 -0.06 -0.02 -0.08 -0.06 -0.02 0.02 0.01 0.02 10 6 -0.01 0.08 -0.06 -0.01 0.12 -0.07 0.01 -0.03 0.02 11 6 0.07 -0.06 0.09 0.08 -0.04 0.09 -0.01 0.04 -0.03 12 6 -0.04 -0.05 -0.00 -0.09 -0.08 -0.02 0.00 -0.01 0.01 13 6 0.05 0.17 -0.06 0.01 0.12 -0.07 -0.08 -0.06 -0.03 14 6 -0.00 -0.08 0.05 0.05 -0.11 0.11 0.12 -0.06 0.13 15 6 -0.00 0.04 -0.02 0.13 0.10 0.05 0.13 0.12 0.03 16 6 -0.08 -0.00 -0.06 -0.08 -0.01 -0.06 -0.09 -0.02 -0.05 17 6 0.03 -0.04 0.05 0.02 -0.12 0.09 0.02 -0.12 0.08 18 6 0.05 0.07 -0.00 0.07 0.13 -0.02 0.05 0.14 -0.04 19 6 -0.05 -0.01 -0.04 -0.10 -0.01 -0.07 -0.07 -0.02 -0.05 20 1 -0.03 -0.00 -0.02 -0.03 0.01 -0.02 -0.11 -0.02 -0.07 21 1 -0.05 -0.09 0.02 -0.11 -0.16 0.01 -0.22 -0.30 -0.00 22 1 0.03 -0.03 0.04 -0.11 0.19 -0.21 -0.11 0.19 -0.21 23 1 0.19 0.04 0.12 -0.04 -0.01 -0.03 -0.06 -0.02 -0.04 24 1 -0.23 -0.19 -0.05 -0.00 -0.01 0.01 0.09 0.06 0.03 25 1 -0.27 0.08 -0.25 -0.10 0.04 -0.10 0.18 -0.03 0.16 26 1 -0.03 -0.11 0.04 -0.04 -0.23 0.10 0.02 0.10 -0.04 27 1 0.09 0.07 0.02 -0.01 -0.01 -0.00 0.06 0.03 0.02 28 6 0.00 -0.02 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 29 7 0.01 -0.02 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 30 1 -0.00 0.00 0.11 -0.04 0.22 0.00 -0.00 0.00 -0.02 31 6 -0.00 0.02 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 32 7 -0.01 0.02 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 33 7 0.01 0.08 0.05 -0.10 -0.04 0.07 0.04 -0.02 -0.05 34 6 0.00 -0.04 -0.02 0.13 0.10 -0.05 -0.13 -0.12 0.03 35 6 0.08 0.00 -0.06 -0.08 -0.01 0.06 0.09 0.02 -0.05 36 6 -0.03 0.04 0.05 0.02 -0.12 -0.09 -0.02 0.12 0.08 37 6 -0.05 -0.07 -0.00 0.07 0.13 0.02 -0.05 -0.14 -0.04 38 6 0.05 0.01 -0.04 -0.10 -0.01 0.07 0.07 0.02 -0.05 39 6 0.00 0.08 0.05 0.05 -0.11 -0.11 -0.12 0.06 0.13 40 6 -0.05 -0.17 -0.06 0.01 0.12 0.07 0.08 0.06 -0.03 41 6 -0.09 -0.02 0.06 0.12 0.02 -0.08 0.05 -0.01 -0.04 42 6 0.07 0.06 -0.02 -0.08 -0.06 0.02 -0.02 -0.01 0.02 43 6 0.01 -0.08 -0.06 -0.01 0.12 0.07 -0.01 0.03 0.02 44 6 -0.07 0.06 0.09 0.08 -0.04 -0.09 0.01 -0.04 -0.03 45 6 0.04 0.05 -0.00 -0.09 -0.08 0.02 -0.00 0.01 0.01 46 1 0.23 0.19 -0.05 -0.00 -0.01 -0.01 -0.09 -0.06 0.03 47 1 0.27 -0.08 -0.25 -0.10 0.04 0.10 -0.18 0.03 0.16 48 1 0.03 0.11 0.04 -0.04 -0.23 -0.10 -0.02 -0.10 -0.04 49 1 -0.09 -0.07 0.02 -0.01 -0.01 0.00 -0.06 -0.03 0.02 50 1 0.03 0.00 -0.02 -0.03 0.01 0.02 0.11 0.02 -0.07 51 1 0.05 0.09 0.02 -0.11 -0.16 -0.01 0.22 0.30 -0.00 52 1 -0.03 0.03 0.04 -0.11 0.19 0.21 0.11 -0.19 -0.21 53 1 -0.19 -0.04 0.12 -0.04 -0.01 0.03 0.06 0.02 -0.04 54 1 -0.00 0.00 0.03 0.06 -0.07 -0.00 0.00 -0.00 0.00 115 116 117 B A A Frequencies -- 1366.0157 1368.6723 1441.9506 Red. masses -- 5.9955 7.0739 6.5337 Frc consts -- 6.5916 7.8075 8.0041 IR Inten -- 9.0408 34.9805 110.9359 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.11 0.00 0.00 -0.00 -0.05 0.00 -0.00 0.12 2 6 0.01 -0.05 -0.05 -0.02 0.01 0.10 -0.05 0.34 0.02 3 6 -0.00 0.01 -0.01 -0.05 0.25 0.09 0.03 -0.18 -0.07 4 6 0.01 -0.03 0.00 0.00 -0.00 -0.18 -0.00 0.00 0.08 5 6 -0.00 0.01 0.01 0.05 -0.25 0.09 -0.03 0.18 -0.07 6 6 0.01 -0.05 0.05 0.02 -0.01 0.10 0.05 -0.34 0.02 7 7 -0.02 0.16 -0.10 -0.10 0.09 -0.15 -0.01 0.18 -0.08 8 6 0.07 -0.06 0.10 0.11 -0.03 0.10 -0.01 0.00 -0.00 9 6 -0.10 -0.06 -0.04 -0.09 -0.07 -0.03 -0.06 -0.04 -0.02 10 6 0.02 0.12 -0.05 0.01 0.14 -0.07 0.02 -0.00 0.01 11 6 0.06 -0.06 0.08 0.08 -0.05 0.09 0.03 0.01 0.02 12 6 -0.08 -0.02 -0.05 -0.10 -0.06 -0.05 -0.04 -0.00 -0.03 13 6 0.09 0.07 0.03 0.06 0.08 -0.00 0.03 -0.04 0.05 14 6 -0.10 -0.01 -0.07 -0.03 -0.06 0.01 -0.04 -0.07 0.00 15 6 -0.04 -0.12 0.03 0.07 -0.03 0.07 0.00 0.02 -0.02 16 6 0.10 0.03 0.06 0.04 0.02 0.02 0.06 -0.00 0.05 17 6 -0.04 0.09 -0.09 -0.03 -0.02 -0.01 -0.03 0.02 -0.04 18 6 -0.04 -0.11 0.03 -0.00 -0.01 0.01 -0.03 -0.02 -0.01 19 6 0.07 0.05 0.03 -0.01 0.03 -0.02 0.07 0.03 0.04 20 1 -0.09 0.02 -0.08 -0.04 0.03 -0.05 -0.22 -0.02 -0.16 21 1 0.13 0.18 -0.00 0.05 0.07 -0.00 -0.05 -0.06 -0.01 22 1 0.03 -0.11 0.09 -0.08 0.10 -0.13 -0.03 -0.01 -0.02 23 1 -0.03 0.01 -0.03 -0.15 -0.01 -0.11 -0.16 -0.04 -0.11 24 1 0.08 0.10 0.00 0.14 0.14 0.04 0.12 0.13 0.02 25 1 -0.15 0.04 -0.14 -0.07 0.02 -0.07 -0.02 0.04 -0.04 26 1 -0.01 -0.13 0.07 -0.03 -0.24 0.12 0.04 0.16 -0.06 27 1 0.03 0.03 -0.00 -0.03 -0.02 -0.01 0.18 0.14 0.04 28 6 0.00 0.00 -0.00 -0.01 0.03 -0.02 0.00 -0.02 0.02 29 7 0.00 -0.00 -0.00 -0.01 0.03 0.03 0.01 -0.02 -0.02 30 1 -0.06 0.26 0.00 -0.00 0.00 -0.22 0.00 -0.00 0.09 31 6 0.00 0.00 0.00 0.01 -0.03 -0.02 -0.00 0.02 0.02 32 7 0.00 -0.00 0.00 0.01 -0.03 0.03 -0.01 0.02 -0.02 33 7 -0.02 0.16 0.10 0.10 -0.09 -0.15 0.01 -0.18 -0.08 34 6 -0.04 -0.12 -0.03 -0.07 0.03 0.07 -0.00 -0.02 -0.02 35 6 0.10 0.03 -0.06 -0.04 -0.02 0.02 -0.06 0.00 0.05 36 6 -0.04 0.09 0.09 0.03 0.02 -0.01 0.03 -0.02 -0.04 37 6 -0.04 -0.11 -0.03 0.00 0.01 0.01 0.03 0.02 -0.01 38 6 0.07 0.05 -0.03 0.01 -0.03 -0.02 -0.07 -0.03 0.04 39 6 -0.10 -0.01 0.07 0.03 0.06 0.01 0.04 0.07 0.00 40 6 0.09 0.07 -0.03 -0.06 -0.08 -0.00 -0.03 0.04 0.05 41 6 0.07 -0.06 -0.10 -0.11 0.03 0.10 0.01 -0.00 -0.00 42 6 -0.10 -0.06 0.04 0.09 0.07 -0.03 0.06 0.04 -0.02 43 6 0.02 0.12 0.05 -0.01 -0.14 -0.07 -0.02 0.00 0.01 44 6 0.06 -0.06 -0.08 -0.08 0.05 0.09 -0.03 -0.01 0.02 45 6 -0.08 -0.02 0.05 0.10 0.06 -0.05 0.04 0.00 -0.03 46 1 0.08 0.10 -0.00 -0.14 -0.14 0.04 -0.12 -0.13 0.02 47 1 -0.15 0.04 0.14 0.07 -0.02 -0.07 0.02 -0.04 -0.04 48 1 -0.01 -0.13 -0.07 0.03 0.24 0.12 -0.04 -0.16 -0.06 49 1 0.03 0.03 0.00 0.03 0.02 -0.01 -0.18 -0.14 0.04 50 1 -0.09 0.02 0.08 0.04 -0.03 -0.05 0.22 0.02 -0.16 51 1 0.13 0.18 0.00 -0.05 -0.07 -0.00 0.05 0.06 -0.01 52 1 0.03 -0.11 -0.09 0.08 -0.10 -0.13 0.03 0.01 -0.02 53 1 -0.03 0.01 0.03 0.15 0.01 -0.11 0.16 0.04 -0.11 54 1 -0.06 0.38 0.00 -0.00 0.00 -0.05 0.00 0.00 0.15 118 119 120 B A A Frequencies -- 1467.6782 1471.9369 1485.1147 Red. masses -- 2.4131 2.6968 2.2459 Frc consts -- 3.0625 3.4426 2.9185 IR Inten -- 405.4912 258.2715 40.1037 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 2 6 -0.00 0.02 0.01 0.01 -0.06 -0.03 0.00 0.01 0.02 3 6 0.00 -0.01 -0.00 -0.00 0.02 0.02 0.00 -0.02 -0.03 4 6 -0.00 0.02 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.02 5 6 0.00 -0.01 0.00 0.00 -0.02 0.02 -0.00 0.02 -0.03 6 6 -0.00 0.02 -0.01 -0.01 0.06 -0.03 -0.00 -0.01 0.02 7 7 0.01 -0.05 0.03 0.01 -0.08 0.05 0.01 0.01 0.00 8 6 0.02 0.09 -0.04 0.03 0.09 -0.04 -0.02 0.04 -0.04 9 6 -0.06 -0.04 -0.02 -0.06 -0.04 -0.02 -0.05 -0.07 0.00 10 6 0.00 -0.03 0.02 -0.00 -0.04 0.02 0.05 0.03 0.01 11 6 0.06 0.02 0.03 0.06 0.02 0.03 -0.02 0.03 -0.04 12 6 -0.06 -0.01 -0.04 -0.06 -0.01 -0.04 -0.06 -0.06 -0.01 13 6 0.01 -0.05 0.04 0.00 -0.05 0.03 0.05 0.00 0.04 14 6 0.00 -0.05 0.03 0.01 -0.04 0.03 0.04 0.04 0.01 15 6 -0.04 0.06 -0.06 -0.04 0.06 -0.07 -0.01 -0.06 0.03 16 6 0.06 0.01 0.04 0.05 0.01 0.03 -0.06 0.01 -0.05 17 6 0.01 -0.03 0.02 0.01 -0.03 0.03 0.04 0.01 0.03 18 6 -0.06 -0.03 -0.03 -0.06 -0.04 -0.03 -0.01 -0.05 0.02 19 6 0.05 0.04 0.02 0.05 0.04 0.01 -0.06 0.00 -0.05 20 1 -0.14 0.01 -0.12 -0.12 0.02 -0.10 0.23 0.06 0.15 21 1 0.03 0.12 -0.05 0.04 0.14 -0.05 0.15 0.21 -0.00 22 1 -0.08 0.17 -0.17 -0.08 0.19 -0.17 0.04 0.04 0.01 23 1 -0.25 -0.03 -0.17 -0.24 -0.02 -0.16 0.22 0.06 0.14 24 1 0.14 0.15 0.02 0.13 0.14 0.02 0.22 0.15 0.08 25 1 -0.04 0.08 -0.08 -0.05 0.08 -0.09 0.19 -0.06 0.18 26 1 0.03 0.23 -0.11 0.03 0.24 -0.12 0.05 -0.02 0.05 27 1 0.26 0.19 0.05 0.25 0.19 0.05 0.21 0.13 0.07 28 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 29 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 30 1 0.01 -0.03 -0.00 -0.00 0.00 -0.02 -0.00 0.00 0.02 31 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 32 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 33 7 0.01 -0.05 -0.03 -0.01 0.08 0.05 -0.01 -0.01 0.00 34 6 -0.04 0.06 0.06 0.04 -0.06 -0.07 0.01 0.06 0.03 35 6 0.06 0.01 -0.04 -0.05 -0.01 0.03 0.06 -0.01 -0.05 36 6 0.01 -0.03 -0.02 -0.01 0.03 0.03 -0.04 -0.01 0.03 37 6 -0.06 -0.03 0.03 0.06 0.04 -0.03 0.01 0.05 0.02 38 6 0.05 0.04 -0.02 -0.05 -0.04 0.01 0.06 -0.00 -0.05 39 6 0.00 -0.05 -0.03 -0.01 0.04 0.03 -0.04 -0.04 0.01 40 6 0.01 -0.05 -0.04 -0.00 0.05 0.03 -0.05 -0.00 0.04 41 6 0.02 0.09 0.04 -0.03 -0.09 -0.04 0.02 -0.04 -0.04 42 6 -0.06 -0.04 0.02 0.06 0.04 -0.02 0.05 0.07 0.00 43 6 0.00 -0.03 -0.02 0.00 0.04 0.02 -0.05 -0.03 0.01 44 6 0.06 0.02 -0.03 -0.06 -0.02 0.03 0.02 -0.03 -0.04 45 6 -0.06 -0.01 0.04 0.06 0.01 -0.04 0.06 0.06 -0.01 46 1 0.14 0.15 -0.02 -0.13 -0.14 0.02 -0.22 -0.15 0.08 47 1 -0.04 0.08 0.08 0.05 -0.08 -0.09 -0.19 0.06 0.18 48 1 0.03 0.23 0.11 -0.03 -0.24 -0.12 -0.05 0.02 0.05 49 1 0.26 0.19 -0.05 -0.25 -0.19 0.05 -0.21 -0.13 0.07 50 1 -0.14 0.01 0.12 0.12 -0.02 -0.10 -0.23 -0.06 0.15 51 1 0.03 0.12 0.05 -0.04 -0.14 -0.05 -0.15 -0.21 -0.00 52 1 -0.08 0.17 0.17 0.08 -0.19 -0.17 -0.04 -0.04 0.01 53 1 -0.25 -0.03 0.17 0.24 0.02 -0.16 -0.22 -0.06 0.14 54 1 -0.00 0.01 -0.00 -0.00 0.00 -0.02 0.00 0.00 -0.00 121 122 123 B B A Frequencies -- 1485.1960 1503.9985 1504.0307 Red. masses -- 2.2177 2.6748 2.7014 Frc consts -- 2.8822 3.5648 3.6004 IR Inten -- 67.9694 123.1643 9.5309 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.00 0.00 -0.02 0.00 -0.00 0.00 0.01 2 6 -0.01 -0.01 -0.00 0.00 0.02 0.01 -0.00 -0.01 -0.02 3 6 0.00 -0.01 0.01 -0.00 0.01 -0.02 -0.00 0.01 0.03 4 6 -0.00 0.02 0.00 0.01 -0.03 -0.00 -0.00 0.00 -0.02 5 6 0.00 -0.01 -0.01 -0.00 0.01 0.02 0.00 -0.01 0.03 6 6 -0.01 -0.01 0.00 0.00 0.02 -0.01 0.00 0.01 -0.02 7 7 0.01 0.01 0.00 -0.03 -0.02 -0.02 -0.03 -0.02 -0.02 8 6 -0.02 0.04 -0.04 0.07 0.05 0.02 0.07 0.05 0.02 9 6 -0.05 -0.07 0.00 -0.05 0.01 -0.04 -0.05 0.01 -0.04 10 6 0.04 0.03 0.01 -0.02 -0.08 0.03 -0.02 -0.08 0.03 11 6 -0.02 0.03 -0.04 0.07 0.02 0.04 0.06 0.02 0.04 12 6 -0.06 -0.06 -0.01 -0.04 0.02 -0.04 -0.04 0.01 -0.04 13 6 0.05 0.00 0.03 -0.01 -0.08 0.04 -0.01 -0.08 0.04 14 6 0.04 0.04 0.01 -0.02 0.07 -0.06 -0.02 0.07 -0.06 15 6 -0.01 -0.06 0.03 0.07 0.01 0.05 0.07 0.01 0.05 16 6 -0.06 0.01 -0.06 -0.04 -0.05 -0.01 -0.04 -0.05 -0.01 17 6 0.04 0.01 0.03 -0.03 0.05 -0.06 -0.03 0.06 -0.06 18 6 -0.01 -0.05 0.02 0.06 0.04 0.03 0.06 0.04 0.03 19 6 -0.06 0.00 -0.05 -0.04 -0.05 -0.00 -0.04 -0.05 -0.00 20 1 0.23 0.06 0.15 0.10 -0.03 0.10 0.10 -0.03 0.10 21 1 0.15 0.21 -0.00 -0.07 -0.19 0.06 -0.07 -0.20 0.06 22 1 0.04 0.04 0.01 0.08 -0.24 0.21 0.09 -0.25 0.22 23 1 0.23 0.06 0.14 0.14 -0.03 0.12 0.14 -0.03 0.12 24 1 0.22 0.15 0.08 0.06 0.10 -0.01 0.07 0.11 -0.01 25 1 0.19 -0.06 0.18 -0.12 0.11 -0.16 -0.11 0.11 -0.15 26 1 0.05 -0.02 0.05 0.02 0.30 -0.16 0.02 0.29 -0.16 27 1 0.21 0.13 0.07 0.10 0.13 -0.01 0.10 0.13 -0.01 28 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 29 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 30 1 0.01 -0.06 0.00 -0.02 0.10 -0.00 0.00 -0.00 -0.02 31 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 32 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 33 7 0.01 0.01 -0.00 -0.03 -0.02 0.02 0.03 0.02 -0.02 34 6 -0.01 -0.06 -0.03 0.07 0.01 -0.05 -0.07 -0.01 0.05 35 6 -0.06 0.01 0.06 -0.04 -0.05 0.01 0.04 0.05 -0.01 36 6 0.04 0.01 -0.03 -0.03 0.05 0.06 0.03 -0.06 -0.06 37 6 -0.01 -0.05 -0.02 0.06 0.04 -0.03 -0.06 -0.04 0.03 38 6 -0.06 0.00 0.05 -0.04 -0.05 0.00 0.04 0.05 -0.00 39 6 0.04 0.04 -0.01 -0.02 0.07 0.06 0.02 -0.07 -0.06 40 6 0.05 0.00 -0.03 -0.01 -0.08 -0.04 0.01 0.08 0.04 41 6 -0.02 0.04 0.04 0.07 0.05 -0.02 -0.07 -0.05 0.02 42 6 -0.05 -0.07 -0.00 -0.05 0.01 0.04 0.05 -0.01 -0.04 43 6 0.04 0.03 -0.01 -0.02 -0.08 -0.03 0.02 0.08 0.03 44 6 -0.02 0.03 0.04 0.07 0.02 -0.04 -0.06 -0.02 0.04 45 6 -0.06 -0.06 0.01 -0.04 0.02 0.04 0.04 -0.01 -0.04 46 1 0.22 0.15 -0.08 0.06 0.10 0.01 -0.07 -0.11 -0.01 47 1 0.19 -0.06 -0.18 -0.12 0.11 0.16 0.11 -0.11 -0.15 48 1 0.05 -0.02 -0.05 0.02 0.30 0.16 -0.02 -0.29 -0.16 49 1 0.21 0.13 -0.07 0.10 0.13 0.01 -0.10 -0.13 -0.01 50 1 0.23 0.06 -0.15 0.10 -0.03 -0.10 -0.10 0.03 0.10 51 1 0.15 0.21 0.00 -0.07 -0.19 -0.06 0.07 0.20 0.06 52 1 0.04 0.04 -0.01 0.08 -0.24 -0.21 -0.09 0.25 0.22 53 1 0.23 0.06 -0.14 0.14 -0.03 -0.12 -0.14 0.03 0.12 54 1 -0.00 -0.03 -0.00 -0.00 0.07 0.00 -0.00 -0.00 0.01 124 125 126 B A B Frequencies -- 1514.4609 1516.3132 1525.3588 Red. masses -- 2.9397 3.0556 3.1404 Frc consts -- 3.9726 4.1392 4.3051 IR Inten -- 0.3748 34.1829 417.9510 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.00 0.00 0.00 0.00 -0.04 0.19 0.00 2 6 -0.00 0.02 0.03 -0.01 0.03 0.02 0.02 -0.11 -0.13 3 6 -0.01 0.02 -0.03 0.00 -0.01 -0.01 0.02 -0.08 0.12 4 6 0.01 -0.04 0.00 -0.00 0.00 0.01 -0.03 0.16 -0.00 5 6 -0.01 0.02 0.03 -0.00 0.01 -0.01 0.02 -0.08 -0.12 6 6 -0.00 0.02 -0.03 0.01 -0.03 0.02 0.02 -0.11 0.13 7 7 0.00 0.03 -0.01 -0.01 0.05 -0.03 -0.02 0.05 -0.05 8 6 0.04 -0.03 0.05 0.04 -0.04 0.06 0.02 -0.00 0.02 9 6 0.03 0.06 -0.02 0.03 0.07 -0.02 0.01 0.02 -0.01 10 6 -0.05 -0.06 0.00 -0.05 -0.07 0.00 -0.02 -0.03 -0.00 11 6 0.06 -0.01 0.05 0.07 -0.01 0.06 0.04 -0.00 0.03 12 6 0.01 0.04 -0.02 0.00 0.04 -0.02 -0.02 0.01 -0.02 13 6 -0.08 -0.04 -0.05 -0.09 -0.04 -0.04 -0.01 -0.02 0.00 14 6 0.09 0.04 0.05 0.09 0.04 0.05 0.01 0.01 0.00 15 6 -0.04 -0.07 0.01 -0.03 -0.07 0.02 0.00 -0.01 0.01 16 6 -0.04 0.04 -0.05 -0.04 0.04 -0.05 -0.01 0.01 -0.01 17 6 0.07 -0.02 0.07 0.06 -0.02 0.06 0.01 -0.00 0.01 18 6 -0.07 -0.08 -0.01 -0.06 -0.07 -0.01 -0.01 -0.01 -0.00 19 6 -0.01 0.04 -0.03 -0.01 0.03 -0.03 0.00 0.00 0.00 20 1 0.12 0.07 0.05 0.12 0.07 0.06 0.01 0.01 0.00 21 1 0.16 0.30 -0.05 0.15 0.28 -0.05 0.01 0.03 -0.01 22 1 -0.01 0.20 -0.13 -0.01 0.19 -0.12 -0.00 0.03 -0.02 23 1 0.14 0.07 0.06 0.15 0.07 0.07 0.03 0.01 0.01 24 1 -0.12 -0.05 -0.06 -0.12 -0.04 -0.07 -0.01 0.02 -0.02 25 1 -0.17 0.10 -0.19 -0.19 0.12 -0.22 -0.08 0.06 -0.10 26 1 -0.03 0.15 -0.11 -0.03 0.18 -0.13 -0.01 0.08 -0.06 27 1 -0.13 -0.05 -0.06 -0.15 -0.06 -0.07 -0.06 -0.02 -0.03 28 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 29 7 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.02 0.01 30 1 -0.03 0.16 0.00 0.00 -0.00 0.01 0.12 -0.56 -0.00 31 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 32 7 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.01 33 7 0.00 0.03 0.01 0.01 -0.05 -0.03 -0.02 0.05 0.05 34 6 -0.04 -0.07 -0.01 0.03 0.07 0.02 0.00 -0.01 -0.01 35 6 -0.04 0.04 0.05 0.04 -0.04 -0.05 -0.01 0.01 0.01 36 6 0.07 -0.02 -0.07 -0.06 0.02 0.06 0.01 -0.00 -0.01 37 6 -0.07 -0.08 0.01 0.06 0.07 -0.01 -0.01 -0.01 0.00 38 6 -0.01 0.04 0.03 0.01 -0.03 -0.03 0.00 0.00 -0.00 39 6 0.09 0.04 -0.05 -0.09 -0.04 0.05 0.01 0.01 -0.00 40 6 -0.08 -0.04 0.05 0.09 0.04 -0.04 -0.01 -0.02 -0.00 41 6 0.04 -0.03 -0.05 -0.04 0.04 0.06 0.02 -0.00 -0.02 42 6 0.03 0.06 0.02 -0.03 -0.07 -0.02 0.01 0.02 0.01 43 6 -0.05 -0.06 -0.00 0.05 0.07 0.00 -0.02 -0.03 0.00 44 6 0.06 -0.01 -0.05 -0.07 0.01 0.06 0.04 -0.00 -0.03 45 6 0.01 0.04 0.02 -0.00 -0.04 -0.02 -0.02 0.01 0.02 46 1 -0.12 -0.05 0.06 0.12 0.04 -0.07 -0.01 0.02 0.02 47 1 -0.17 0.10 0.19 0.19 -0.12 -0.22 -0.08 0.06 0.10 48 1 -0.03 0.15 0.11 0.03 -0.18 -0.13 -0.01 0.08 0.06 49 1 -0.13 -0.05 0.06 0.15 0.06 -0.07 -0.06 -0.02 0.03 50 1 0.12 0.07 -0.05 -0.12 -0.07 0.06 0.01 0.01 -0.00 51 1 0.16 0.30 0.05 -0.15 -0.28 -0.05 0.01 0.03 0.01 52 1 -0.01 0.20 0.13 0.01 -0.19 -0.12 -0.00 0.03 0.02 53 1 0.14 0.07 -0.06 -0.15 -0.07 0.07 0.03 0.01 -0.01 54 1 -0.03 0.18 -0.00 0.00 -0.00 0.00 0.11 -0.63 0.00 127 128 129 A B A Frequencies -- 1560.9985 1608.3326 1608.3611 Red. masses -- 9.6806 5.7838 5.7678 Frc consts -- 13.8981 8.8149 8.7908 IR Inten -- 109.0123 4.2951 0.2602 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.23 0.00 -0.01 0.00 -0.00 0.00 0.00 2 6 0.01 -0.12 0.41 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 3 6 0.00 -0.05 -0.38 0.00 -0.01 -0.00 0.00 -0.00 0.00 4 6 -0.00 0.00 0.18 -0.00 0.02 0.00 -0.00 0.00 -0.00 5 6 -0.00 0.05 -0.38 0.00 -0.01 0.00 -0.00 0.00 0.00 6 6 -0.01 0.12 0.41 -0.00 0.01 0.00 0.00 0.00 -0.00 7 7 -0.03 -0.03 -0.04 0.01 -0.01 0.01 -0.00 0.01 -0.01 8 6 0.01 0.03 -0.01 -0.13 0.05 -0.13 0.12 -0.05 0.12 9 6 0.02 0.01 0.01 0.06 -0.05 0.08 -0.06 0.04 -0.07 10 6 -0.02 -0.00 -0.02 -0.02 0.16 -0.11 0.02 -0.14 0.10 11 6 0.05 -0.01 0.04 0.08 -0.10 0.12 -0.07 0.09 -0.11 12 6 -0.04 -0.00 -0.03 0.02 0.09 -0.04 -0.02 -0.08 0.04 13 6 0.02 -0.02 0.03 -0.04 -0.15 0.06 0.04 0.13 -0.05 14 6 -0.03 0.02 -0.03 0.06 -0.04 0.07 -0.06 0.06 -0.08 15 6 0.00 0.00 -0.01 0.08 0.11 -0.00 -0.09 -0.13 0.01 16 6 0.03 0.01 0.02 -0.04 -0.07 0.01 0.04 0.08 -0.02 17 6 -0.02 -0.03 0.00 -0.01 0.10 -0.07 0.01 -0.12 0.08 18 6 0.03 0.05 -0.01 -0.02 -0.09 0.04 0.03 0.12 -0.04 19 6 0.00 -0.02 0.02 -0.03 0.04 -0.05 0.03 -0.05 0.05 20 1 -0.04 -0.04 -0.01 0.10 0.06 0.04 -0.11 -0.08 -0.04 21 1 -0.07 -0.11 0.01 0.10 0.10 0.02 -0.12 -0.12 -0.02 22 1 -0.03 -0.01 -0.02 0.08 -0.13 0.14 -0.10 0.14 -0.16 23 1 -0.08 -0.01 -0.05 0.05 -0.07 0.08 -0.05 0.08 -0.09 24 1 0.03 0.05 -0.01 -0.13 -0.01 -0.09 0.12 0.02 0.08 25 1 -0.07 0.05 -0.09 -0.18 0.01 -0.14 0.16 -0.01 0.13 26 1 -0.02 0.01 -0.03 -0.07 -0.27 0.11 0.07 0.25 -0.10 27 1 -0.05 -0.03 -0.01 -0.03 -0.13 0.06 0.03 0.13 -0.06 28 6 0.00 -0.01 0.03 -0.00 0.00 -0.00 0.00 0.00 -0.00 29 7 -0.01 0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 30 1 0.00 -0.00 0.20 0.01 -0.03 -0.00 -0.00 -0.00 -0.00 31 6 -0.00 0.01 0.03 -0.00 0.00 0.00 -0.00 -0.00 -0.00 32 7 0.01 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 33 7 0.03 0.03 -0.04 0.01 -0.01 -0.01 0.00 -0.01 -0.01 34 6 -0.00 -0.00 -0.01 0.08 0.11 0.00 0.09 0.13 0.01 35 6 -0.03 -0.01 0.02 -0.04 -0.07 -0.01 -0.04 -0.08 -0.02 36 6 0.02 0.03 0.00 -0.01 0.10 0.07 -0.01 0.12 0.08 37 6 -0.03 -0.05 -0.01 -0.02 -0.09 -0.04 -0.03 -0.12 -0.04 38 6 -0.00 0.02 0.02 -0.03 0.04 0.05 -0.03 0.05 0.05 39 6 0.03 -0.02 -0.03 0.06 -0.04 -0.07 0.06 -0.06 -0.08 40 6 -0.02 0.02 0.03 -0.04 -0.15 -0.06 -0.04 -0.13 -0.05 41 6 -0.01 -0.03 -0.01 -0.13 0.05 0.13 -0.12 0.05 0.12 42 6 -0.02 -0.01 0.01 0.06 -0.05 -0.08 0.06 -0.04 -0.07 43 6 0.02 0.00 -0.02 -0.02 0.16 0.11 -0.02 0.14 0.10 44 6 -0.05 0.01 0.04 0.08 -0.10 -0.12 0.07 -0.09 -0.11 45 6 0.04 0.00 -0.03 0.02 0.09 0.04 0.02 0.08 0.04 46 1 -0.03 -0.05 -0.01 -0.13 -0.01 0.09 -0.12 -0.02 0.08 47 1 0.07 -0.05 -0.09 -0.18 0.01 0.14 -0.16 0.01 0.13 48 1 0.02 -0.01 -0.03 -0.07 -0.27 -0.11 -0.07 -0.25 -0.10 49 1 0.05 0.03 -0.01 -0.03 -0.13 -0.06 -0.03 -0.13 -0.06 50 1 0.04 0.04 -0.01 0.10 0.06 -0.04 0.11 0.08 -0.04 51 1 0.07 0.11 0.01 0.10 0.10 -0.02 0.12 0.12 -0.02 52 1 0.03 0.01 -0.02 0.08 -0.13 -0.14 0.10 -0.14 -0.16 53 1 0.08 0.01 -0.05 0.05 -0.07 -0.08 0.05 -0.08 -0.09 54 1 0.00 -0.00 -0.26 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 130 131 132 B A B Frequencies -- 1609.1656 1610.5340 1624.1342 Red. masses -- 6.5471 6.7284 6.0854 Frc consts -- 9.9884 10.2825 9.4577 IR Inten -- 21.1984 0.0020 307.0626 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.00 -0.00 0.00 0.03 0.05 -0.26 0.00 2 6 -0.01 0.03 0.00 0.01 0.02 -0.05 -0.03 0.16 -0.05 3 6 0.01 -0.04 -0.01 0.00 -0.00 0.04 0.04 -0.18 -0.02 4 6 -0.01 0.06 -0.00 0.00 -0.00 -0.01 -0.06 0.29 -0.00 5 6 0.01 -0.04 0.01 -0.00 0.00 0.04 0.04 -0.18 0.02 6 6 -0.01 0.03 -0.00 -0.01 -0.02 -0.05 -0.03 0.16 0.05 7 7 0.03 0.02 0.02 0.04 0.02 0.02 -0.00 -0.00 -0.01 8 6 -0.05 0.05 -0.07 -0.06 0.06 -0.09 -0.00 -0.02 0.01 9 6 0.01 -0.05 0.04 0.01 -0.07 0.05 0.02 0.03 -0.00 10 6 -0.00 0.11 -0.07 -0.00 0.14 -0.08 -0.01 -0.03 0.01 11 6 0.05 -0.06 0.08 0.06 -0.08 0.09 0.01 0.02 -0.00 12 6 -0.00 0.06 -0.04 0.01 0.08 -0.04 -0.02 -0.03 0.00 13 6 0.01 -0.13 0.08 0.00 -0.15 0.09 -0.01 0.04 -0.03 14 6 -0.04 0.16 -0.12 -0.04 0.15 -0.12 0.09 -0.01 0.08 15 6 -0.08 -0.16 0.03 -0.06 -0.14 0.03 -0.07 -0.04 -0.03 16 6 0.02 0.09 -0.04 0.00 0.08 -0.05 0.10 0.01 0.08 17 6 0.02 -0.16 0.11 0.03 -0.15 0.11 -0.06 0.03 -0.06 18 6 0.06 0.17 -0.05 0.04 0.15 -0.05 0.07 0.03 0.03 19 6 0.01 -0.09 0.06 0.03 -0.08 0.07 -0.12 -0.02 -0.09 20 1 -0.06 -0.11 0.02 -0.07 -0.10 0.01 0.16 0.03 0.11 21 1 -0.17 -0.19 -0.02 -0.15 -0.16 -0.02 0.00 -0.08 0.05 22 1 -0.11 0.17 -0.19 -0.10 0.16 -0.17 -0.01 -0.10 0.05 23 1 -0.02 0.10 -0.07 0.01 0.09 -0.04 -0.14 -0.02 -0.09 24 1 -0.04 0.04 -0.06 -0.07 0.03 -0.07 0.02 0.01 0.02 25 1 -0.12 0.01 -0.10 -0.14 0.01 -0.12 0.01 0.02 -0.00 26 1 -0.03 -0.15 0.06 -0.04 -0.19 0.08 -0.00 0.04 -0.03 27 1 0.03 -0.04 0.05 0.04 -0.05 0.06 -0.05 -0.02 -0.02 28 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 29 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 30 1 0.02 -0.08 0.00 -0.00 0.00 -0.02 0.11 -0.45 -0.00 31 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 32 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 33 7 0.03 0.02 -0.02 -0.04 -0.02 0.02 -0.00 -0.00 0.01 34 6 -0.08 -0.16 -0.03 0.06 0.14 0.03 -0.07 -0.04 0.03 35 6 0.02 0.09 0.04 -0.00 -0.08 -0.05 0.10 0.01 -0.08 36 6 0.02 -0.16 -0.11 -0.03 0.15 0.11 -0.06 0.03 0.06 37 6 0.06 0.17 0.05 -0.04 -0.15 -0.05 0.07 0.03 -0.03 38 6 0.01 -0.09 -0.06 -0.03 0.08 0.07 -0.12 -0.02 0.09 39 6 -0.04 0.16 0.12 0.04 -0.15 -0.12 0.09 -0.01 -0.08 40 6 0.01 -0.13 -0.08 -0.00 0.15 0.09 -0.01 0.04 0.03 41 6 -0.05 0.05 0.07 0.06 -0.06 -0.09 -0.00 -0.02 -0.01 42 6 0.01 -0.05 -0.04 -0.01 0.07 0.05 0.02 0.03 0.00 43 6 -0.00 0.11 0.07 0.00 -0.14 -0.08 -0.01 -0.03 -0.01 44 6 0.05 -0.06 -0.08 -0.06 0.08 0.09 0.01 0.02 0.00 45 6 -0.00 0.06 0.04 -0.01 -0.08 -0.04 -0.02 -0.03 -0.00 46 1 -0.04 0.04 0.06 0.07 -0.03 -0.07 0.02 0.01 -0.02 47 1 -0.12 0.01 0.10 0.14 -0.01 -0.12 0.01 0.02 0.00 48 1 -0.03 -0.15 -0.06 0.04 0.19 0.08 -0.00 0.04 0.03 49 1 0.03 -0.04 -0.05 -0.04 0.05 0.06 -0.05 -0.02 0.02 50 1 -0.06 -0.11 -0.02 0.07 0.10 0.01 0.16 0.03 -0.11 51 1 -0.17 -0.19 0.02 0.15 0.16 -0.02 0.00 -0.08 -0.05 52 1 -0.11 0.17 0.19 0.10 -0.16 -0.17 -0.01 -0.10 -0.05 53 1 -0.02 0.10 0.07 -0.01 -0.09 -0.04 -0.14 -0.02 0.09 54 1 -0.03 0.12 -0.00 -0.00 -0.00 0.03 -0.06 0.36 0.00 133 134 135 A B A Frequencies -- 1628.7824 1629.3649 1646.6295 Red. masses -- 6.4042 6.4363 6.6720 Frc consts -- 10.0102 10.0676 10.6585 IR Inten -- 16.8248 181.9971 15.7151 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.02 0.02 -0.13 -0.00 -0.00 0.00 -0.01 2 6 -0.01 -0.02 0.04 -0.01 0.09 -0.04 -0.00 0.01 0.02 3 6 -0.00 0.00 -0.02 0.02 -0.10 -0.01 0.00 -0.01 -0.02 4 6 0.00 -0.00 0.01 -0.03 0.16 -0.00 -0.00 0.00 0.01 5 6 0.00 -0.00 -0.02 0.02 -0.10 0.01 -0.00 0.01 -0.02 6 6 0.01 0.02 0.04 -0.01 0.09 0.04 0.00 -0.01 0.02 7 7 -0.03 -0.02 -0.02 -0.03 -0.01 -0.02 -0.00 0.01 -0.01 8 6 0.12 0.03 0.08 0.14 0.03 0.09 0.13 0.06 0.07 9 6 -0.13 -0.09 -0.05 -0.15 -0.10 -0.05 -0.13 -0.09 -0.04 10 6 0.06 0.06 0.01 0.07 0.07 0.01 0.05 0.07 -0.00 11 6 -0.10 -0.02 -0.07 -0.11 -0.02 -0.07 -0.07 -0.02 -0.04 12 6 0.14 0.10 0.05 0.16 0.11 0.06 0.13 0.10 0.04 13 6 -0.08 -0.09 -0.01 -0.11 -0.10 -0.03 -0.13 -0.11 -0.04 14 6 -0.09 0.00 -0.08 -0.05 0.01 -0.04 0.14 0.02 0.10 15 6 0.12 0.08 0.04 0.08 0.06 0.03 -0.13 -0.07 -0.07 16 6 -0.14 -0.04 -0.09 -0.09 -0.03 -0.05 0.14 0.03 0.09 17 6 0.07 0.00 0.05 0.04 0.01 0.03 -0.06 0.02 -0.06 18 6 -0.10 -0.08 -0.03 -0.07 -0.06 -0.02 0.07 0.04 0.03 19 6 0.15 0.04 0.10 0.10 0.03 0.06 -0.14 -0.03 -0.09 20 1 -0.18 -0.02 -0.13 -0.11 -0.01 -0.08 0.19 0.03 0.14 21 1 0.02 0.13 -0.06 0.02 0.09 -0.04 -0.00 -0.09 0.05 22 1 0.04 0.09 -0.02 0.03 0.05 -0.01 -0.03 -0.08 0.03 23 1 0.17 0.01 0.13 0.11 0.00 0.09 -0.18 -0.02 -0.13 24 1 -0.17 -0.14 -0.05 -0.20 -0.17 -0.05 -0.18 -0.14 -0.05 25 1 0.04 -0.09 0.09 0.05 -0.10 0.10 0.02 -0.08 0.06 26 1 0.05 -0.05 0.07 0.06 -0.05 0.07 0.04 -0.05 0.06 27 1 0.16 0.14 0.03 0.17 0.15 0.03 0.16 0.13 0.03 28 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 7 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 30 1 -0.00 0.00 0.01 0.06 -0.25 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 7 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 33 7 0.03 0.02 -0.02 -0.03 -0.01 0.02 0.00 -0.01 -0.01 34 6 -0.12 -0.08 0.04 0.08 0.06 -0.03 0.13 0.07 -0.07 35 6 0.14 0.04 -0.09 -0.09 -0.03 0.05 -0.14 -0.03 0.09 36 6 -0.07 -0.00 0.05 0.04 0.01 -0.03 0.06 -0.02 -0.06 37 6 0.10 0.08 -0.03 -0.07 -0.06 0.02 -0.07 -0.04 0.03 38 6 -0.15 -0.04 0.10 0.10 0.03 -0.06 0.14 0.03 -0.09 39 6 0.09 -0.00 -0.08 -0.05 0.01 0.04 -0.14 -0.02 0.10 40 6 0.08 0.09 -0.01 -0.11 -0.10 0.03 0.13 0.11 -0.04 41 6 -0.12 -0.03 0.08 0.14 0.03 -0.09 -0.13 -0.06 0.07 42 6 0.13 0.09 -0.05 -0.15 -0.10 0.05 0.13 0.09 -0.04 43 6 -0.06 -0.06 0.01 0.07 0.07 -0.01 -0.05 -0.07 -0.00 44 6 0.10 0.02 -0.07 -0.11 -0.02 0.07 0.07 0.02 -0.04 45 6 -0.14 -0.10 0.05 0.16 0.11 -0.06 -0.13 -0.10 0.04 46 1 0.17 0.14 -0.05 -0.20 -0.17 0.05 0.18 0.14 -0.05 47 1 -0.04 0.09 0.09 0.05 -0.10 -0.10 -0.02 0.08 0.06 48 1 -0.05 0.05 0.07 0.06 -0.05 -0.07 -0.04 0.05 0.06 49 1 -0.16 -0.14 0.03 0.17 0.15 -0.03 -0.16 -0.13 0.03 50 1 0.18 0.02 -0.13 -0.11 -0.01 0.08 -0.19 -0.03 0.14 51 1 -0.02 -0.13 -0.06 0.02 0.09 0.04 0.00 0.09 0.05 52 1 -0.04 -0.09 -0.02 0.03 0.05 0.01 0.03 0.08 0.03 53 1 -0.17 -0.01 0.13 0.11 0.00 -0.09 0.18 0.02 -0.13 54 1 0.00 -0.00 -0.03 -0.01 0.15 -0.00 -0.00 -0.00 -0.01 136 137 138 B B A Frequencies -- 1649.5657 2318.4513 2320.8134 Red. masses -- 6.6642 12.6868 12.6853 Frc consts -- 10.6840 40.1788 40.2560 IR Inten -- 5.0359 242.0610 123.9642 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.15 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 2 6 0.02 -0.11 0.01 0.00 -0.01 0.01 -0.00 0.00 -0.01 3 6 -0.02 0.09 0.02 0.02 -0.06 0.05 -0.02 0.07 -0.04 4 6 0.03 -0.13 0.00 0.00 -0.02 -0.00 0.00 -0.00 -0.00 5 6 -0.02 0.09 -0.02 0.02 -0.06 -0.05 0.02 -0.07 -0.04 6 6 0.02 -0.11 -0.01 0.00 -0.01 -0.01 0.00 -0.00 -0.01 7 7 0.00 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 8 6 0.11 0.06 0.06 -0.00 0.00 -0.00 0.00 0.00 0.00 9 6 -0.11 -0.09 -0.04 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 6 0.04 0.07 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 11 6 -0.06 -0.02 -0.03 -0.00 0.00 -0.00 -0.00 -0.00 0.00 12 6 0.11 0.08 0.03 0.00 0.00 -0.00 0.00 -0.00 -0.00 13 6 -0.11 -0.10 -0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 14 6 0.13 0.02 0.09 0.00 0.00 -0.00 -0.00 -0.00 0.00 15 6 -0.13 -0.07 -0.07 -0.00 0.00 0.00 -0.00 0.00 -0.00 16 6 0.13 0.03 0.09 -0.00 0.00 -0.00 0.00 0.00 0.00 17 6 -0.06 0.02 -0.06 0.00 -0.00 0.00 -0.00 0.00 -0.00 18 6 0.07 0.04 0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 -0.13 -0.03 -0.09 0.00 -0.00 -0.00 0.00 -0.00 0.00 20 1 0.18 0.03 0.13 -0.00 -0.00 0.00 0.00 0.00 0.00 21 1 -0.01 -0.09 0.05 -0.00 0.00 0.00 0.00 -0.00 0.00 22 1 -0.03 -0.07 0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 23 1 -0.17 -0.01 -0.12 0.00 -0.00 0.00 -0.00 0.00 -0.00 24 1 -0.15 -0.12 -0.05 0.00 0.00 0.00 -0.00 -0.00 -0.00 25 1 0.02 -0.06 0.05 -0.00 -0.00 0.00 -0.00 -0.00 0.00 26 1 0.03 -0.05 0.06 -0.00 0.00 0.00 0.00 -0.00 0.00 27 1 0.14 0.12 0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 28 6 0.00 -0.00 0.00 -0.13 0.46 0.30 -0.13 0.46 0.30 29 7 0.00 -0.00 -0.00 0.10 -0.34 -0.22 0.10 -0.34 -0.22 30 1 -0.05 0.20 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 31 6 0.00 -0.00 -0.00 -0.13 0.46 -0.30 0.13 -0.46 0.30 32 7 0.00 -0.00 0.00 0.10 -0.34 0.22 -0.10 0.34 -0.22 33 7 0.00 0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 34 6 -0.13 -0.07 0.07 -0.00 0.00 -0.00 0.00 -0.00 -0.00 35 6 0.13 0.03 -0.09 -0.00 0.00 0.00 -0.00 -0.00 0.00 36 6 -0.06 0.02 0.06 0.00 -0.00 -0.00 0.00 -0.00 -0.00 37 6 0.07 0.04 -0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 38 6 -0.13 -0.03 0.09 0.00 -0.00 0.00 -0.00 0.00 0.00 39 6 0.13 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 40 6 -0.11 -0.10 0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 41 6 0.11 0.06 -0.06 -0.00 0.00 0.00 -0.00 -0.00 0.00 42 6 -0.11 -0.09 0.04 -0.00 0.00 0.00 0.00 0.00 -0.00 43 6 0.04 0.07 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 44 6 -0.06 -0.02 0.03 -0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.11 0.08 -0.03 0.00 0.00 0.00 -0.00 0.00 -0.00 46 1 -0.15 -0.12 0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 47 1 0.02 -0.06 -0.05 -0.00 -0.00 -0.00 0.00 0.00 0.00 48 1 0.03 -0.05 -0.06 -0.00 0.00 -0.00 -0.00 0.00 0.00 49 1 0.14 0.12 -0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 50 1 0.18 0.03 -0.13 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 51 1 -0.01 -0.09 -0.05 -0.00 0.00 -0.00 -0.00 0.00 0.00 52 1 -0.03 -0.07 -0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 53 1 -0.17 -0.01 0.12 0.00 -0.00 -0.00 0.00 -0.00 -0.00 54 1 0.03 -0.21 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 139 140 141 A B B Frequencies -- 3167.8389 3167.8411 3168.2253 Red. masses -- 1.0867 1.0867 1.0867 Frc consts -- 6.4251 6.4251 6.4267 IR Inten -- 0.1426 0.2678 0.1159 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 2 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 3 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 4 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 5 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 6 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 7 7 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 0.01 -0.01 10 6 0.01 0.00 0.01 0.01 0.00 0.01 0.02 0.01 0.01 11 6 -0.01 -0.02 0.00 -0.01 -0.02 0.00 -0.02 -0.03 0.00 12 6 -0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.01 0.02 -0.02 13 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 15 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 16 6 -0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 17 6 0.02 0.02 0.01 0.02 0.02 0.01 -0.02 -0.01 -0.01 18 6 -0.02 0.01 -0.02 -0.02 0.01 -0.02 0.01 -0.01 0.02 19 6 -0.00 -0.02 0.01 -0.00 -0.02 0.01 0.00 0.01 -0.01 20 1 0.04 0.26 -0.12 0.04 0.26 -0.12 -0.02 -0.16 0.07 21 1 0.25 -0.12 0.27 0.25 -0.12 0.27 -0.17 0.08 -0.18 22 1 -0.25 -0.18 -0.09 -0.25 -0.18 -0.09 0.18 0.13 0.06 23 1 0.01 0.08 -0.04 0.01 0.08 -0.04 -0.01 -0.05 0.03 24 1 0.06 -0.14 0.13 0.06 -0.13 0.13 0.09 -0.18 0.18 25 1 0.13 0.22 -0.03 0.13 0.22 -0.03 0.20 0.33 -0.05 26 1 -0.17 -0.04 -0.11 -0.17 -0.04 -0.11 -0.27 -0.06 -0.17 27 1 0.02 -0.05 0.05 0.02 -0.05 0.05 0.04 -0.08 0.08 28 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 31 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 32 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 33 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 34 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 35 6 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 36 6 -0.02 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.01 0.01 37 6 0.02 -0.01 -0.02 -0.02 0.01 0.02 0.01 -0.01 -0.02 38 6 0.00 0.02 0.01 -0.00 -0.02 -0.01 0.00 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 0.01 0.01 43 6 -0.01 -0.00 0.01 0.01 0.00 -0.01 0.02 0.01 -0.01 44 6 0.01 0.02 0.00 -0.01 -0.02 -0.00 -0.02 -0.03 -0.00 45 6 0.00 -0.01 -0.01 -0.00 0.01 0.01 -0.01 0.02 0.02 46 1 -0.06 0.14 0.13 0.06 -0.13 -0.13 0.09 -0.18 -0.18 47 1 -0.13 -0.22 -0.03 0.13 0.22 0.03 0.20 0.33 0.05 48 1 0.17 0.04 -0.11 -0.17 -0.04 0.11 -0.27 -0.06 0.17 49 1 -0.02 0.05 0.05 0.02 -0.05 -0.05 0.04 -0.08 -0.08 50 1 -0.04 -0.26 -0.12 0.04 0.26 0.12 -0.02 -0.16 -0.07 51 1 -0.25 0.12 0.27 0.25 -0.12 -0.27 -0.17 0.08 0.18 52 1 0.25 0.18 -0.09 -0.25 -0.18 0.09 0.18 0.13 -0.06 53 1 -0.01 -0.08 -0.04 0.01 0.08 0.04 -0.01 -0.05 -0.03 54 1 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 142 143 144 A A B Frequencies -- 3168.2358 3175.9068 3175.9153 Red. masses -- 1.0867 1.0899 1.0899 Frc consts -- 6.4268 6.4771 6.4771 IR Inten -- 0.0304 3.3119 19.7985 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 3 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 5 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 7 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 8 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 9 6 -0.00 0.01 -0.01 -0.01 0.01 -0.01 0.01 -0.01 0.01 10 6 0.02 0.01 0.01 0.02 0.00 0.01 -0.02 -0.00 -0.01 11 6 -0.02 -0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 12 6 -0.01 0.02 -0.02 0.01 -0.02 0.02 -0.01 0.02 -0.02 13 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 14 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 16 6 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 17 6 -0.02 -0.01 -0.01 0.02 0.02 0.01 -0.02 -0.02 -0.01 18 6 0.01 -0.01 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 19 6 0.00 0.01 -0.01 0.00 0.03 -0.01 -0.00 -0.03 0.01 20 1 -0.02 -0.16 0.07 -0.04 -0.31 0.15 0.04 0.31 -0.15 21 1 -0.17 0.08 -0.18 -0.02 0.01 -0.03 0.02 -0.01 0.03 22 1 0.18 0.13 0.06 -0.26 -0.19 -0.09 0.26 0.19 0.09 23 1 -0.01 -0.06 0.03 0.02 0.11 -0.05 -0.02 -0.11 0.05 24 1 0.08 -0.18 0.18 -0.11 0.23 -0.22 0.11 -0.23 0.22 25 1 0.20 0.33 -0.05 -0.03 -0.05 0.01 0.03 0.05 -0.01 26 1 -0.27 -0.06 -0.17 -0.27 -0.06 -0.17 0.27 0.06 0.17 27 1 0.04 -0.08 0.08 0.06 -0.11 0.11 -0.06 0.11 -0.11 28 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 29 7 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 30 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 31 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 33 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 34 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 35 6 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.01 0.00 36 6 0.02 0.01 -0.01 -0.02 -0.02 0.01 -0.02 -0.02 0.01 37 6 -0.01 0.01 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 38 6 -0.00 -0.01 -0.01 -0.00 -0.03 -0.01 -0.00 -0.03 -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 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.01 43 6 -0.02 -0.01 0.01 -0.02 -0.00 0.01 -0.02 -0.00 0.01 44 6 0.02 0.03 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 45 6 0.01 -0.02 -0.02 -0.01 0.02 0.02 -0.01 0.02 0.02 46 1 -0.08 0.18 0.18 0.11 -0.23 -0.22 0.11 -0.23 -0.22 47 1 -0.20 -0.33 -0.05 0.03 0.05 0.01 0.03 0.05 0.01 48 1 0.27 0.06 -0.17 0.27 0.06 -0.17 0.27 0.06 -0.17 49 1 -0.04 0.08 0.08 -0.06 0.11 0.11 -0.06 0.11 0.11 50 1 0.02 0.16 0.07 0.04 0.31 0.15 0.04 0.31 0.15 51 1 0.17 -0.08 -0.18 0.02 -0.01 -0.03 0.02 -0.01 -0.03 52 1 -0.18 -0.13 0.06 0.26 0.19 -0.09 0.26 0.19 -0.09 53 1 0.01 0.06 0.03 -0.02 -0.11 -0.05 -0.02 -0.11 -0.05 54 1 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 145 146 147 A B B Frequencies -- 3176.7413 3176.7418 3185.8077 Red. masses -- 1.0900 1.0900 1.0941 Frc consts -- 6.4808 6.4808 6.5422 IR Inten -- 2.4554 5.8150 41.6603 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 2 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 4 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 5 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 7 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 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.02 0.02 10 6 -0.02 -0.00 -0.01 0.02 0.00 0.01 -0.01 0.00 -0.00 11 6 -0.00 -0.01 0.00 0.00 0.01 -0.00 -0.02 -0.03 0.00 12 6 -0.01 0.02 -0.02 0.01 -0.02 0.02 0.01 -0.02 0.02 13 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 14 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 16 6 -0.00 -0.01 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 17 6 0.02 0.02 0.01 -0.02 -0.02 -0.01 -0.00 -0.00 -0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.01 19 6 0.00 0.03 -0.01 -0.00 -0.03 0.01 0.00 0.00 -0.00 20 1 -0.04 -0.31 0.15 0.04 0.31 -0.15 -0.01 -0.04 0.02 21 1 -0.05 0.03 -0.05 0.05 -0.03 0.05 0.06 -0.03 0.07 22 1 -0.26 -0.19 -0.09 0.26 0.19 0.09 0.04 0.03 0.01 23 1 0.02 0.11 -0.05 -0.02 -0.11 0.05 -0.01 -0.04 0.02 24 1 0.11 -0.23 0.22 -0.10 0.23 -0.22 -0.11 0.24 -0.24 25 1 0.05 0.08 -0.01 -0.05 -0.08 0.01 0.22 0.37 -0.05 26 1 0.26 0.06 0.17 -0.26 -0.06 -0.16 0.06 0.01 0.04 27 1 -0.06 0.12 -0.11 0.06 -0.11 0.11 -0.13 0.26 -0.26 28 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 29 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 30 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 31 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 32 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 33 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 34 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 35 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 36 6 -0.02 -0.02 0.01 -0.02 -0.02 0.01 -0.00 -0.00 0.00 37 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 38 6 -0.00 -0.03 -0.01 -0.00 -0.03 -0.01 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 0.01 0.01 -0.01 0.01 0.01 0.01 -0.02 -0.02 43 6 0.02 0.00 -0.01 0.02 0.00 -0.01 -0.01 0.00 0.00 44 6 0.00 0.01 0.00 0.00 0.01 0.00 -0.02 -0.03 -0.00 45 6 0.01 -0.02 -0.02 0.01 -0.02 -0.02 0.01 -0.02 -0.02 46 1 -0.11 0.23 0.22 -0.10 0.23 0.22 -0.11 0.24 0.24 47 1 -0.05 -0.08 -0.01 -0.05 -0.08 -0.01 0.22 0.37 0.05 48 1 -0.26 -0.06 0.17 -0.26 -0.06 0.16 0.06 0.01 -0.04 49 1 0.06 -0.12 -0.11 0.06 -0.11 -0.11 -0.13 0.26 0.26 50 1 0.04 0.31 0.15 0.04 0.31 0.15 -0.01 -0.04 -0.02 51 1 0.05 -0.03 -0.05 0.05 -0.03 -0.05 0.06 -0.03 -0.07 52 1 0.26 0.19 -0.09 0.26 0.19 -0.09 0.04 0.03 -0.01 53 1 -0.02 -0.11 -0.05 -0.02 -0.11 -0.05 -0.01 -0.04 -0.02 54 1 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 148 149 150 A B A Frequencies -- 3185.8128 3186.9974 3187.0078 Red. masses -- 1.0941 1.0946 1.0946 Frc consts -- 6.5423 6.5506 6.5504 IR Inten -- 1.7452 34.6959 31.2939 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 2 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 3 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 4 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 5 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 6 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 7 7 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 0.01 -0.02 0.02 -0.00 0.00 -0.00 -0.00 0.01 -0.01 10 6 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 11 6 -0.02 -0.03 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 12 6 0.01 -0.02 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.01 13 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 16 6 0.00 0.00 -0.00 0.00 0.02 -0.01 0.00 0.02 -0.01 17 6 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 18 6 -0.01 0.00 -0.01 -0.03 0.01 -0.03 -0.03 0.01 -0.03 19 6 0.00 0.00 -0.00 0.01 0.03 -0.01 0.01 0.03 -0.01 20 1 -0.01 -0.05 0.02 -0.05 -0.33 0.15 -0.05 -0.33 0.15 21 1 0.07 -0.03 0.07 0.32 -0.15 0.34 0.31 -0.15 0.34 22 1 0.04 0.03 0.01 0.15 0.11 0.05 0.15 0.11 0.05 23 1 -0.01 -0.05 0.02 -0.04 -0.23 0.11 -0.04 -0.23 0.11 24 1 -0.11 0.24 -0.24 0.02 -0.05 0.05 0.03 -0.06 0.06 25 1 0.22 0.37 -0.05 -0.03 -0.06 0.01 -0.04 -0.06 0.01 26 1 0.06 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.13 0.26 -0.26 0.03 -0.05 0.05 0.03 -0.06 0.06 28 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 29 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 30 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 31 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 32 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 33 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 34 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 35 6 -0.00 -0.00 -0.00 0.00 0.02 0.01 -0.00 -0.02 -0.01 36 6 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.01 0.01 -0.00 37 6 0.01 -0.00 -0.01 -0.03 0.01 0.03 0.03 -0.01 -0.03 38 6 -0.00 -0.00 -0.00 0.01 0.03 0.01 -0.01 -0.03 -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 -0.01 0.02 0.02 -0.00 0.00 0.00 0.00 -0.01 -0.01 43 6 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 44 6 0.02 0.03 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 45 6 -0.01 0.02 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.01 46 1 0.11 -0.24 -0.24 0.02 -0.05 -0.05 -0.03 0.06 0.06 47 1 -0.22 -0.37 -0.05 -0.03 -0.06 -0.01 0.04 0.06 0.01 48 1 -0.06 -0.01 0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 49 1 0.13 -0.26 -0.26 0.03 -0.05 -0.05 -0.03 0.06 0.06 50 1 0.01 0.05 0.02 -0.05 -0.33 -0.15 0.05 0.33 0.15 51 1 -0.07 0.03 0.07 0.32 -0.15 -0.34 -0.31 0.15 0.34 52 1 -0.04 -0.03 0.01 0.15 0.11 -0.05 -0.15 -0.11 0.05 53 1 0.01 0.05 0.02 -0.04 -0.23 -0.11 0.04 0.23 0.11 54 1 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.03 151 152 153 A B A Frequencies -- 3192.9299 3192.9367 3196.2287 Red. masses -- 1.0966 1.0966 1.0949 Frc consts -- 6.5866 6.5867 6.5904 IR Inten -- 3.8204 19.1198 0.4129 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 2 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 3 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 4 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 5 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 6 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 7 7 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 0.01 -0.03 0.03 0.01 -0.03 0.03 0.00 -0.00 0.00 10 6 0.03 0.01 0.02 0.03 0.01 0.02 0.00 0.00 0.00 11 6 0.01 0.02 -0.00 0.01 0.02 -0.00 0.00 0.00 -0.00 12 6 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.00 0.00 -0.00 13 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 14 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 15 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 16 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.05 0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 18 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.01 19 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 20 1 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.01 -0.07 0.03 21 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.10 -0.05 0.11 22 1 -0.02 -0.01 -0.01 -0.01 -0.01 -0.00 0.22 0.16 0.08 23 1 -0.01 -0.04 0.02 -0.01 -0.04 0.02 0.09 0.55 -0.26 24 1 0.05 -0.10 0.10 0.05 -0.10 0.10 0.01 -0.01 0.01 25 1 -0.14 -0.23 0.03 -0.14 -0.23 0.03 -0.01 -0.02 0.00 26 1 -0.31 -0.07 -0.20 -0.31 -0.07 -0.20 -0.02 -0.00 -0.01 27 1 -0.17 0.34 -0.33 -0.17 0.34 -0.33 -0.01 0.02 -0.02 28 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 29 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 30 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 31 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 33 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 34 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 35 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.05 0.02 36 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 0.01 -0.01 37 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 38 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -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 0.03 0.03 0.01 -0.03 -0.03 -0.00 0.00 0.00 43 6 -0.03 -0.01 0.02 0.03 0.01 -0.02 -0.00 -0.00 0.00 44 6 -0.01 -0.02 -0.00 0.01 0.02 0.00 -0.00 -0.00 -0.00 45 6 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 -0.00 -0.00 46 1 -0.05 0.10 0.10 0.05 -0.10 -0.10 -0.01 0.01 0.01 47 1 0.14 0.23 0.03 -0.14 -0.23 -0.03 0.01 0.02 0.00 48 1 0.31 0.07 -0.20 -0.31 -0.07 0.20 0.02 0.00 -0.01 49 1 0.17 -0.34 -0.33 -0.17 0.34 0.33 0.01 -0.02 -0.02 50 1 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.01 0.07 0.03 51 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.10 0.05 0.11 52 1 0.02 0.01 -0.01 -0.01 -0.01 0.00 -0.22 -0.16 0.08 53 1 0.01 0.04 0.02 -0.01 -0.04 -0.02 -0.09 -0.55 -0.26 54 1 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.09 154 155 156 B A A Frequencies -- 3196.3849 3212.8485 3214.5806 Red. masses -- 1.0949 1.0930 1.0941 Frc consts -- 6.5908 6.6474 6.6610 IR Inten -- 12.8636 6.8659 1.9405 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.08 -0.00 0.00 0.03 2 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 3 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 6 0.00 -0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.08 5 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 6 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 7 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 8 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 12 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 14 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 16 6 -0.01 -0.05 0.02 -0.00 -0.01 0.00 0.00 0.00 -0.00 17 6 -0.02 -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 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 20 1 -0.01 -0.07 0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 21 1 0.10 -0.05 0.11 0.00 -0.00 0.00 -0.00 0.00 -0.00 22 1 0.22 0.16 0.08 0.01 0.01 0.00 -0.00 -0.00 -0.00 23 1 0.09 0.56 -0.26 0.01 0.06 -0.03 -0.00 -0.02 0.01 24 1 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 25 1 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 26 1 -0.02 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.01 0.02 -0.02 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 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 30 1 0.00 0.00 -0.00 -0.00 0.00 0.32 -0.00 0.00 0.94 31 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 33 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 34 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 35 6 -0.01 -0.05 -0.02 0.00 0.01 0.00 -0.00 -0.00 -0.00 36 6 -0.02 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 37 6 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 38 6 0.00 0.01 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 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 46 1 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 47 1 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 48 1 -0.02 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 49 1 -0.01 0.02 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 50 1 -0.01 -0.07 -0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 51 1 0.10 -0.05 -0.11 -0.00 0.00 0.00 0.00 -0.00 -0.00 52 1 0.22 0.16 -0.08 -0.01 -0.01 0.00 0.00 0.00 -0.00 53 1 0.09 0.56 0.26 -0.01 -0.06 -0.03 0.00 0.02 0.01 54 1 0.00 -0.00 -0.00 0.00 -0.00 0.94 0.00 0.00 -0.32 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 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 7 and mass 14.00307 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 7 and mass 14.00307 Atom 33 has atomic number 7 and mass 14.00307 Atom 34 has atomic number 6 and mass 12.00000 Atom 35 has atomic number 6 and mass 12.00000 Atom 36 has atomic number 6 and mass 12.00000 Atom 37 has atomic number 6 and mass 12.00000 Atom 38 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 51 has atomic number 1 and mass 1.00783 Atom 52 has atomic number 1 and mass 1.00783 Atom 53 has atomic number 1 and mass 1.00783 Atom 54 has atomic number 1 and mass 1.00783 Molecular mass: 458.15315 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 9903.876003 25127.982510 26084.726423 X -0.062981 -0.000000 0.998015 Y 0.998015 -0.000000 0.062981 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00875 0.00345 0.00332 Rotational constants (GHZ): 0.18223 0.07182 0.06919 1 imaginary frequencies ignored. Zero-point vibrational energy 1071387.4 (Joules/Mol) 256.06774 (Kcal/Mol) Warning -- explicit consideration of 44 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.35 33.16 52.17 55.79 61.96 (Kelvin) 127.41 145.18 148.51 163.75 177.23 190.50 214.23 216.15 219.85 267.25 297.64 358.74 399.35 407.09 413.01 415.41 420.58 425.90 526.16 582.19 617.55 620.52 623.95 624.37 630.72 650.33 650.54 713.60 748.16 757.31 772.81 774.28 804.14 817.82 840.37 843.56 844.07 859.86 889.51 899.90 908.42 909.82 995.82 998.74 1032.78 1045.04 1048.96 1066.58 1070.31 1079.31 1080.19 1090.00 1096.58 1096.97 1103.22 1114.21 1138.11 1138.41 1244.94 1245.10 1258.03 1258.25 1293.77 1321.29 1336.94 1342.97 1350.75 1368.64 1368.84 1375.49 1375.61 1379.97 1422.55 1422.55 1425.90 1425.94 1465.62 1465.68 1490.52 1490.62 1508.62 1508.98 1569.96 1613.25 1634.84 1634.95 1640.61 1679.18 1683.39 1690.15 1690.33 1716.44 1717.97 1761.59 1772.72 1779.71 1793.82 1810.16 1851.23 1868.23 1916.89 1920.31 1923.70 1928.47 1943.44 1946.38 1956.22 1956.27 1965.39 1969.21 2074.65 2111.66 2117.79 2136.75 2136.87 2163.92 2163.96 2178.97 2181.64 2194.65 2245.93 2314.03 2314.07 2315.23 2317.20 2336.77 2343.45 2344.29 2369.13 2373.36 3335.73 3339.13 4557.81 4557.82 4558.37 4558.38 4569.42 4569.43 4570.62 4570.62 4583.67 4583.67 4585.38 4585.39 4593.91 4593.92 4598.66 4598.88 4622.57 4625.06 Zero-point correction= 0.408070 (Hartree/Particle) Thermal correction to Energy= 0.434017 Thermal correction to Enthalpy= 0.434961 Thermal correction to Gibbs Free Energy= 0.351702 Sum of electronic and zero-point Energies= -1449.284584 Sum of electronic and thermal Energies= -1449.258637 Sum of electronic and thermal Enthalpies= -1449.257693 Sum of electronic and thermal Free Energies= -1449.340952 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 272.350 106.399 175.235 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.255 Rotational 0.889 2.981 35.738 Vibrational 270.572 100.437 95.242 Vibration 1 0.593 1.986 6.886 Vibration 2 0.593 1.985 6.353 Vibration 3 0.594 1.982 5.454 Vibration 4 0.594 1.981 5.321 Vibration 5 0.595 1.980 5.113 Vibration 6 0.601 1.957 3.692 Vibration 7 0.604 1.948 3.437 Vibration 8 0.605 1.947 3.393 Vibration 9 0.607 1.938 3.203 Vibration 10 0.610 1.930 3.050 Vibration 11 0.613 1.921 2.911 Vibration 12 0.618 1.904 2.686 Vibration 13 0.618 1.902 2.669 Vibration 14 0.619 1.900 2.637 Vibration 15 0.632 1.859 2.270 Vibration 16 0.641 1.830 2.071 Vibration 17 0.662 1.764 1.735 Vibration 18 0.679 1.715 1.549 Vibration 19 0.682 1.705 1.516 Vibration 20 0.684 1.698 1.491 Vibration 21 0.685 1.695 1.481 Vibration 22 0.688 1.688 1.461 Vibration 23 0.690 1.681 1.439 Vibration 24 0.739 1.543 1.098 Vibration 25 0.770 1.460 0.946 Vibration 26 0.791 1.407 0.861 Vibration 27 0.792 1.402 0.854 Vibration 28 0.794 1.397 0.847 Vibration 29 0.795 1.396 0.846 Vibration 30 0.799 1.387 0.832 Vibration 31 0.811 1.356 0.790 Vibration 32 0.811 1.356 0.789 Vibration 33 0.852 1.259 0.668 Vibration 34 0.875 1.206 0.610 Vibration 35 0.881 1.192 0.595 Vibration 36 0.892 1.168 0.571 Vibration 37 0.893 1.166 0.569 Vibration 38 0.914 1.120 0.526 Vibration 39 0.924 1.100 0.507 Vibration 40 0.941 1.066 0.478 Vibration 41 0.943 1.061 0.474 Vibration 42 0.944 1.060 0.473 Vibration 43 0.956 1.037 0.454 Vibration 44 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.169266-161 -161.771430 -372.492482 Total V=0 0.846318D+26 25.927534 59.700353 Vib (Bot) 0.304516-177 -177.516390 -408.746592 Vib (Bot) 1 0.117599D+02 1.070404 2.464697 Vib (Bot) 2 0.898747D+01 0.953637 2.195831 Vib (Bot) 3 0.570768D+01 0.756459 1.741812 Vib (Bot) 4 0.533640D+01 0.727249 1.674552 Vib (Bot) 5 0.480312D+01 0.681523 1.569265 Vib (Bot) 6 0.232229D+01 0.365916 0.842552 Vib (Bot) 7 0.203350D+01 0.308244 0.709757 Vib (Bot) 8 0.198704D+01 0.298206 0.686646 Vib (Bot) 9 0.179806D+01 0.254805 0.586711 Vib (Bot) 10 0.165775D+01 0.219519 0.505461 Vib (Bot) 11 0.153882D+01 0.187187 0.431013 Vib (Bot) 12 0.136226D+01 0.134261 0.309146 Vib (Bot) 13 0.134964D+01 0.130218 0.299837 Vib (Bot) 14 0.132591D+01 0.122514 0.282098 Vib (Bot) 15 0.107914D+01 0.033079 0.076168 Vib (Bot) 16 0.961283D+00 -0.017149 -0.039486 Vib (Bot) 17 0.783004D+00 -0.106236 -0.244617 Vib (Bot) 18 0.693563D+00 -0.158914 -0.365913 Vib (Bot) 19 0.678447D+00 -0.168484 -0.387949 Vib (Bot) 20 0.667246D+00 -0.175714 -0.404596 Vib (Bot) 21 0.662788D+00 -0.178625 -0.411299 Vib (Bot) 22 0.653375D+00 -0.184837 -0.425603 Vib (Bot) 23 0.643881D+00 -0.191194 -0.440241 Vib (Bot) 24 0.499288D+00 -0.301649 -0.694573 Vib (Bot) 25 0.438977D+00 -0.357558 -0.823308 Vib (Bot) 26 0.406194D+00 -0.391266 -0.900924 Vib (Bot) 27 0.403599D+00 -0.394050 -0.907334 Vib (Bot) 28 0.400625D+00 -0.397262 -0.914729 Vib (Bot) 29 0.400269D+00 -0.397648 -0.915617 Vib (Bot) 30 0.394857D+00 -0.403560 -0.929231 Vib (Bot) 31 0.378773D+00 -0.421620 -0.970817 Vib (Bot) 32 0.378614D+00 -0.421803 -0.971238 Vib (Bot) 33 0.332551D+00 -0.478142 -1.100963 Vib (Bot) 34 0.310416D+00 -0.508056 -1.169842 Vib (Bot) 35 0.304869D+00 -0.515887 -1.187873 Vib (Bot) 36 0.295767D+00 -0.529051 -1.218185 Vib (Bot) 37 0.294920D+00 -0.530297 -1.221053 Vib (Bot) 38 0.278381D+00 -0.555360 -1.278764 Vib (Bot) 39 0.271187D+00 -0.566731 -1.304946 Vib (Bot) 40 0.259819D+00 -0.585329 -1.347770 Vib (Bot) 41 0.258261D+00 -0.587942 -1.353786 Vib (Bot) 42 0.258014D+00 -0.588357 -1.354743 Vib (Bot) 43 0.250460D+00 -0.601262 -1.384456 Vib (Bot) 44 0.236981D+00 -0.625286 -1.439775 Vib (V=0) 0.152256D+11 10.182574 23.446243 Vib (V=0) 1 0.122705D+02 1.088864 2.507202 Vib (V=0) 2 0.950137D+01 0.977786 2.251436 Vib (V=0) 3 0.622953D+01 0.794456 1.829302 Vib (V=0) 4 0.585978D+01 0.767881 1.768111 Vib (V=0) 5 0.532907D+01 0.726652 1.673177 Vib (V=0) 6 0.287550D+01 0.458714 1.056227 Vib (V=0) 7 0.259407D+01 0.413981 0.953226 Vib (V=0) 8 0.254898D+01 0.406367 0.935694 Vib (V=0) 9 0.236629D+01 0.374068 0.861323 Vib (V=0) 10 0.223151D+01 0.348599 0.802679 Vib (V=0) 11 0.211801D+01 0.325928 0.750477 Vib (V=0) 12 0.195112D+01 0.290285 0.668405 Vib (V=0) 13 0.193928D+01 0.287640 0.662316 Vib (V=0) 14 0.191705D+01 0.282634 0.650788 Vib (V=0) 15 0.168935D+01 0.227720 0.524344 Vib (V=0) 16 0.158354D+01 0.199630 0.459665 Vib (V=0) 17 0.142903D+01 0.155041 0.356996 Vib (V=0) 18 0.135500D+01 0.131940 0.303803 Vib (V=0) 19 0.134279D+01 0.128007 0.294748 Vib (V=0) 20 0.133380D+01 0.125090 0.288030 Vib (V=0) 21 0.133023D+01 0.123928 0.285355 Vib (V=0) 22 0.132274D+01 0.121474 0.279705 Vib (V=0) 23 0.131522D+01 0.118998 0.274004 Vib (V=0) 24 0.120660D+01 0.081564 0.187809 Vib (V=0) 25 0.116536D+01 0.066459 0.153028 Vib (V=0) 26 0.114420D+01 0.058502 0.134706 Vib (V=0) 27 0.114257D+01 0.057882 0.133277 Vib (V=0) 28 0.114070D+01 0.057173 0.131645 Vib (V=0) 29 0.114048D+01 0.057088 0.131450 Vib (V=0) 30 0.113711D+01 0.055803 0.128492 Vib (V=0) 31 0.112727D+01 0.052028 0.119800 Vib (V=0) 32 0.112717D+01 0.051991 0.119714 Vib (V=0) 33 0.110049D+01 0.041587 0.095757 Vib (V=0) 34 0.108852D+01 0.036837 0.084821 Vib (V=0) 35 0.108562D+01 0.035676 0.082147 Vib (V=0) 36 0.108093D+01 0.033797 0.077820 Vib (V=0) 37 0.108050D+01 0.033624 0.077422 Vib (V=0) 38 0.107227D+01 0.030305 0.069780 Vib (V=0) 39 0.106881D+01 0.028900 0.066544 Vib (V=0) 40 0.106348D+01 0.026728 0.061543 Vib (V=0) 41 0.106276D+01 0.026435 0.060869 Vib (V=0) 42 0.106265D+01 0.026389 0.060762 Vib (V=0) 43 0.105922D+01 0.024987 0.057536 Vib (V=0) 44 0.105332D+01 0.022559 0.051945 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.385452D+09 8.585970 19.769926 Rotational 0.144208D+08 7.158990 16.484184 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007940 -0.000000183 -0.000004416 2 6 0.000006613 -0.000001849 0.000001148 3 6 -0.000001886 0.000009935 -0.000011663 4 6 0.000009267 0.000000214 0.000005154 5 6 -0.000010548 -0.000010222 0.000004747 6 6 0.000004394 0.000002103 0.000004974 7 7 0.000000233 -0.000000687 -0.000014662 8 6 -0.000004577 0.000018246 0.000014464 9 6 0.000005343 -0.000004231 -0.000007696 10 6 -0.000000151 0.000008574 0.000005860 11 6 0.000000033 0.000009678 -0.000010330 12 6 0.000003229 0.000002839 -0.000002817 13 6 0.000001144 0.000002237 -0.000005009 14 6 -0.000001292 0.000006692 0.000002736 15 6 0.000002354 -0.000005638 0.000007528 16 6 -0.000005184 0.000010142 -0.000001755 17 6 -0.000000237 0.000001953 0.000010736 18 6 -0.000000934 0.000001323 -0.000004762 19 6 -0.000003560 0.000010825 -0.000000195 20 1 -0.000000208 0.000004811 0.000001362 21 1 -0.000001918 0.000006422 0.000004161 22 1 -0.000002562 0.000002926 0.000004371 23 1 -0.000002942 0.000002324 0.000002693 24 1 -0.000000229 0.000009603 -0.000001426 25 1 0.000001611 0.000007595 -0.000003441 26 1 0.000002688 0.000005921 -0.000004112 27 1 0.000003294 0.000000143 -0.000002724 28 6 -0.000009752 0.000012558 0.000004434 29 7 0.000015396 0.000003014 -0.000007113 30 1 -0.000000993 -0.000000023 -0.000000552 31 6 -0.000000931 -0.000012804 -0.000010375 32 7 0.000002177 -0.000002608 0.000016887 33 7 -0.000012353 0.000000407 0.000007921 34 6 0.000007435 0.000005864 -0.000002084 35 6 -0.000003864 -0.000010350 -0.000003278 36 6 0.000009061 -0.000001749 -0.000005829 37 6 -0.000004489 -0.000001448 0.000001746 38 6 -0.000001660 -0.000010945 -0.000002708 39 6 0.000001878 -0.000006679 -0.000002410 40 6 -0.000003572 -0.000002293 0.000003659 41 6 0.000010513 -0.000018109 -0.000011162 42 6 -0.000003870 0.000004265 0.000008516 43 6 0.000005199 -0.000008458 -0.000003053 44 6 -0.000008414 -0.000009872 0.000005668 45 6 -0.000000591 -0.000002779 0.000004284 46 1 -0.000000994 -0.000009631 0.000000747 47 1 -0.000001806 -0.000007599 0.000003333 48 1 -0.000001867 -0.000005902 0.000004569 49 1 -0.000000572 -0.000000080 0.000004238 50 1 0.000001216 -0.000004788 -0.000000801 51 1 0.000002749 -0.000006403 -0.000003699 52 1 0.000002466 -0.000002928 -0.000004425 53 1 0.000000819 -0.000002373 -0.000003874 54 1 0.000000785 0.000000018 0.000000437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018246 RMS 0.000006233 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017037 RMS 0.000002743 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 --- -0.00189 0.00330 0.00366 0.00719 0.00748 Eigenvalues --- 0.01097 0.01141 0.01301 0.01313 0.01558 Eigenvalues --- 0.01589 0.01641 0.01647 0.01678 0.01692 Eigenvalues --- 0.01723 0.01767 0.01768 0.01796 0.01890 Eigenvalues --- 0.01899 0.01931 0.01948 0.01962 0.01970 Eigenvalues --- 0.02081 0.02082 0.02122 0.02266 0.02342 Eigenvalues --- 0.02343 0.02363 0.02364 0.02472 0.02700 Eigenvalues --- 0.02742 0.02780 0.02825 0.02827 0.02876 Eigenvalues --- 0.02903 0.02906 0.02911 0.02963 0.02984 Eigenvalues --- 0.02990 0.03006 0.03102 0.03108 0.08141 Eigenvalues --- 0.08181 0.09005 0.09101 0.10709 0.10710 Eigenvalues --- 0.10724 0.10757 0.10973 0.11133 0.11200 Eigenvalues --- 0.11284 0.11889 0.12119 0.12128 0.12154 Eigenvalues --- 0.12189 0.12193 0.12300 0.12301 0.12311 Eigenvalues --- 0.12326 0.13350 0.15856 0.16313 0.16532 Eigenvalues --- 0.16898 0.17449 0.17645 0.17696 0.18338 Eigenvalues --- 0.18368 0.18880 0.19060 0.19149 0.19351 Eigenvalues --- 0.19366 0.19400 0.19457 0.19512 0.19541 Eigenvalues --- 0.20570 0.21733 0.21790 0.22557 0.22659 Eigenvalues --- 0.23186 0.24663 0.25096 0.26974 0.27024 Eigenvalues --- 0.28322 0.28691 0.30152 0.32866 0.33899 Eigenvalues --- 0.34056 0.34184 0.34234 0.34705 0.34707 Eigenvalues --- 0.35158 0.35487 0.35488 0.35590 0.35626 Eigenvalues --- 0.35711 0.35713 0.35742 0.35742 0.35835 Eigenvalues --- 0.35856 0.35867 0.35877 0.35933 0.35956 Eigenvalues --- 0.36081 0.36279 0.36279 0.36453 0.37324 Eigenvalues --- 0.38093 0.40298 0.40311 0.40517 0.40634 Eigenvalues --- 0.41178 0.41242 0.42541 0.42613 0.43123 Eigenvalues --- 0.43564 0.43855 0.44421 0.44709 0.45475 Eigenvalues --- 0.45477 0.45796 0.45813 0.45965 0.49401 Eigenvalues --- 0.49406 0.50042 0.50069 0.50461 1.21805 Eigenvalues --- 1.21968 Eigenvalue 1 is -1.89D-03 should be greater than 0.000000 Eigenvector: D29 D14 D30 D13 D31 1 0.37577 -0.37577 0.32595 -0.32595 0.28560 D16 D32 D15 D2 D6 1 -0.28560 0.23578 -0.23577 0.17410 -0.17410 Angle between quadratic step and forces= 69.32 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00047563 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.79D-06 for atom 47. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62702 0.00000 0.00000 0.00001 0.00001 2.62703 R2 2.62702 0.00000 0.00000 0.00001 0.00001 2.62703 R3 2.04370 -0.00000 0.00000 -0.00001 -0.00001 2.04370 R4 2.66413 0.00000 0.00000 0.00000 0.00000 2.66414 R5 2.66293 0.00000 0.00000 0.00001 0.00001 2.66293 R6 2.63243 0.00000 0.00000 0.00000 0.00000 2.63243 R7 2.69947 0.00001 0.00000 0.00002 0.00002 2.69949 R8 2.63243 0.00000 0.00000 0.00000 0.00000 2.63243 R9 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R10 2.66413 0.00000 0.00000 0.00000 0.00000 2.66414 R11 2.69947 0.00001 0.00000 0.00002 0.00002 2.69949 R12 2.66293 0.00000 0.00000 0.00001 0.00001 2.66293 R13 2.65333 -0.00001 0.00000 -0.00001 -0.00001 2.65331 R14 2.65041 -0.00000 0.00000 0.00001 0.00001 2.65042 R15 2.63108 0.00001 0.00000 0.00003 0.00003 2.63111 R16 2.66943 0.00001 0.00000 0.00001 0.00001 2.66944 R17 2.62693 -0.00000 0.00000 -0.00001 -0.00001 2.62692 R18 2.04541 0.00000 0.00000 0.00000 0.00000 2.04541 R19 2.64878 0.00001 0.00000 0.00002 0.00002 2.64880 R20 2.04786 0.00000 0.00000 0.00000 0.00000 2.04786 R21 2.62376 -0.00000 0.00000 -0.00001 -0.00001 2.62375 R22 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R23 2.63868 0.00000 0.00000 0.00000 0.00000 2.63868 R24 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R25 2.73478 0.00000 0.00000 -0.00000 -0.00000 2.73478 R26 2.66921 0.00000 0.00000 -0.00000 -0.00000 2.66920 R27 2.63874 0.00000 0.00000 0.00001 0.00001 2.63874 R28 2.63164 0.00001 0.00000 0.00002 0.00002 2.63166 R29 2.62680 -0.00000 0.00000 -0.00001 -0.00001 2.62679 R30 2.04553 0.00000 0.00000 0.00000 0.00000 2.04553 R31 2.64941 0.00001 0.00000 0.00002 0.00002 2.64942 R32 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R33 2.62380 -0.00000 0.00000 -0.00001 -0.00001 2.62378 R34 2.04746 0.00000 0.00000 -0.00000 -0.00000 2.04746 R35 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.17770 0.00002 0.00000 0.00001 0.00001 2.17771 R37 2.17770 0.00002 0.00000 0.00001 0.00001 2.17771 R38 2.65041 -0.00000 0.00000 0.00001 0.00001 2.65042 R39 2.65333 -0.00001 0.00000 -0.00001 -0.00001 2.65331 R40 2.63164 0.00001 0.00000 0.00002 0.00002 2.63166 R41 2.66921 0.00000 0.00000 -0.00000 -0.00000 2.66920 R42 2.62680 -0.00000 0.00000 -0.00001 -0.00001 2.62679 R43 2.04553 0.00000 0.00000 0.00000 0.00000 2.04553 R44 2.64941 0.00001 0.00000 0.00002 0.00002 2.64942 R45 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R46 2.62380 -0.00000 0.00000 -0.00001 -0.00001 2.62378 R47 2.04746 0.00000 0.00000 -0.00000 -0.00000 2.04746 R48 2.63874 0.00000 0.00000 0.00001 0.00001 2.63874 R49 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 R50 2.73478 0.00000 0.00000 -0.00000 -0.00000 2.73478 R51 2.66943 0.00001 0.00000 0.00001 0.00001 2.66944 R52 2.63868 0.00000 0.00000 0.00000 0.00000 2.63868 R53 2.63108 0.00001 0.00000 0.00003 0.00003 2.63111 R54 2.62693 -0.00000 0.00000 -0.00001 -0.00001 2.62692 R55 2.04541 0.00000 0.00000 0.00000 0.00000 2.04541 R56 2.64878 0.00001 0.00000 0.00002 0.00002 2.64880 R57 2.04786 0.00000 0.00000 0.00000 0.00000 2.04786 R58 2.62376 -0.00000 0.00000 -0.00001 -0.00001 2.62375 R59 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R60 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 A1 2.11714 -0.00000 0.00000 -0.00002 -0.00002 2.11713 A2 2.08302 0.00000 0.00000 0.00001 0.00001 2.08303 A3 2.08302 0.00000 0.00000 0.00001 0.00001 2.08303 A4 2.07986 0.00000 0.00000 0.00000 0.00000 2.07987 A5 2.09259 -0.00000 0.00000 -0.00001 -0.00001 2.09258 A6 2.11048 0.00000 0.00000 0.00001 0.00001 2.11049 A7 2.09411 0.00000 0.00000 0.00001 0.00001 2.09412 A8 2.11535 -0.00000 0.00000 0.00001 0.00001 2.11536 A9 2.07312 -0.00000 0.00000 -0.00003 -0.00003 2.07309 A10 2.09914 -0.00001 0.00000 -0.00002 -0.00002 2.09912 A11 2.09202 0.00000 0.00000 0.00001 0.00001 2.09203 A12 2.09202 0.00000 0.00000 0.00001 0.00001 2.09203 A13 2.09411 0.00000 0.00000 0.00001 0.00001 2.09412 A14 2.07312 -0.00000 0.00000 -0.00003 -0.00003 2.07309 A15 2.11535 -0.00000 0.00000 0.00001 0.00001 2.11536 A16 2.07986 0.00000 0.00000 0.00000 0.00000 2.07987 A17 2.09259 -0.00000 0.00000 -0.00001 -0.00001 2.09258 A18 2.11048 0.00000 0.00000 0.00001 0.00001 2.11049 A19 2.19558 -0.00000 0.00000 0.00000 0.00000 2.19558 A20 2.19025 -0.00000 0.00000 -0.00000 -0.00000 2.19024 A21 1.89117 0.00000 0.00000 0.00001 0.00001 1.89118 A22 2.26058 0.00001 0.00000 0.00005 0.00005 2.26063 A23 1.89763 -0.00000 0.00000 -0.00000 -0.00000 1.89763 A24 2.12447 -0.00001 0.00000 -0.00005 -0.00005 2.12442 A25 2.05296 0.00000 0.00000 0.00001 0.00001 2.05297 A26 2.12604 0.00000 0.00000 0.00004 0.00004 2.12608 A27 2.10419 -0.00000 0.00000 -0.00005 -0.00005 2.10414 A28 2.11929 0.00000 0.00000 0.00002 0.00002 2.11932 A29 2.07799 -0.00000 0.00000 -0.00001 -0.00001 2.07798 A30 2.08590 -0.00000 0.00000 -0.00001 -0.00001 2.08589 A31 2.10545 -0.00000 0.00000 -0.00002 -0.00002 2.10543 A32 2.08611 0.00000 0.00000 0.00000 0.00000 2.08612 A33 2.09160 0.00000 0.00000 0.00002 0.00002 2.09162 A34 2.07716 0.00000 0.00000 -0.00000 -0.00000 2.07716 A35 2.10456 0.00000 0.00000 0.00003 0.00003 2.10459 A36 2.10144 -0.00000 0.00000 -0.00002 -0.00002 2.10142 A37 2.08684 0.00000 0.00000 0.00004 0.00004 2.08688 A38 1.86870 -0.00000 0.00000 -0.00000 -0.00000 1.86870 A39 2.32745 -0.00000 0.00000 -0.00003 -0.00003 2.32742 A40 1.86818 -0.00000 0.00000 0.00000 0.00000 1.86818 A41 2.32818 -0.00000 0.00000 -0.00003 -0.00003 2.32814 A42 2.08680 0.00000 0.00000 0.00003 0.00003 2.08683 A43 1.89881 -0.00000 0.00000 -0.00001 -0.00001 1.89881 A44 2.25863 0.00001 0.00000 0.00004 0.00004 2.25867 A45 2.12520 -0.00000 0.00000 -0.00003 -0.00003 2.12517 A46 2.05237 0.00000 0.00000 0.00001 0.00001 2.05238 A47 2.12413 0.00000 0.00000 0.00002 0.00002 2.12415 A48 2.10668 -0.00000 0.00000 -0.00003 -0.00003 2.10665 A49 2.11925 0.00000 0.00000 0.00001 0.00001 2.11926 A50 2.07823 -0.00000 0.00000 -0.00001 -0.00001 2.07822 A51 2.08570 -0.00000 0.00000 -0.00001 -0.00001 2.08569 A52 2.10590 -0.00000 0.00000 -0.00002 -0.00002 2.10589 A53 2.08602 -0.00000 0.00000 -0.00001 -0.00001 2.08601 A54 2.09126 0.00000 0.00000 0.00002 0.00002 2.09128 A55 2.07679 0.00000 0.00000 -0.00000 -0.00000 2.07679 A56 2.10195 -0.00000 0.00000 -0.00003 -0.00003 2.10193 A57 2.10444 0.00000 0.00000 0.00003 0.00003 2.10446 A58 2.19025 -0.00000 0.00000 -0.00000 -0.00000 2.19024 A59 2.19558 -0.00000 0.00000 0.00000 0.00000 2.19558 A60 1.89117 0.00000 0.00000 0.00001 0.00001 1.89118 A61 2.25863 0.00001 0.00000 0.00004 0.00004 2.25867 A62 1.89881 -0.00000 0.00000 -0.00001 -0.00001 1.89881 A63 2.12520 -0.00000 0.00000 -0.00003 -0.00003 2.12517 A64 2.05237 0.00000 0.00000 0.00001 0.00001 2.05238 A65 2.12413 0.00000 0.00000 0.00002 0.00002 2.12415 A66 2.10668 -0.00000 0.00000 -0.00003 -0.00003 2.10665 A67 2.11925 0.00000 0.00000 0.00001 0.00001 2.11926 A68 2.07823 -0.00000 0.00000 -0.00001 -0.00001 2.07822 A69 2.08570 -0.00000 0.00000 -0.00001 -0.00001 2.08569 A70 2.10590 -0.00000 0.00000 -0.00002 -0.00002 2.10589 A71 2.08602 -0.00000 0.00000 -0.00001 -0.00001 2.08601 A72 2.09126 0.00000 0.00000 0.00002 0.00002 2.09128 A73 2.07679 0.00000 0.00000 -0.00000 -0.00000 2.07679 A74 2.10444 0.00000 0.00000 0.00003 0.00003 2.10446 A75 2.10195 -0.00000 0.00000 -0.00003 -0.00003 2.10193 A76 2.08680 0.00000 0.00000 0.00003 0.00003 2.08683 A77 1.86818 -0.00000 0.00000 0.00000 0.00000 1.86818 A78 2.32818 -0.00000 0.00000 -0.00003 -0.00003 2.32814 A79 1.86870 -0.00000 0.00000 -0.00000 -0.00000 1.86870 A80 2.32745 -0.00000 0.00000 -0.00003 -0.00003 2.32742 A81 2.08684 0.00000 0.00000 0.00004 0.00004 2.08688 A82 1.89763 -0.00000 0.00000 -0.00000 -0.00000 1.89763 A83 2.26058 0.00001 0.00000 0.00005 0.00005 2.26063 A84 2.12447 -0.00001 0.00000 -0.00005 -0.00005 2.12442 A85 2.05296 0.00000 0.00000 0.00001 0.00001 2.05297 A86 2.12604 0.00000 0.00000 0.00004 0.00004 2.12608 A87 2.10419 -0.00000 0.00000 -0.00005 -0.00005 2.10414 A88 2.11929 0.00000 0.00000 0.00002 0.00002 2.11932 A89 2.07799 -0.00000 0.00000 -0.00001 -0.00001 2.07798 A90 2.08590 -0.00000 0.00000 -0.00001 -0.00001 2.08589 A91 2.10545 -0.00000 0.00000 -0.00002 -0.00002 2.10543 A92 2.08611 0.00000 0.00000 0.00000 0.00000 2.08612 A93 2.09160 0.00000 0.00000 0.00002 0.00002 2.09162 A94 2.07716 0.00000 0.00000 -0.00000 -0.00000 2.07716 A95 2.10144 -0.00000 0.00000 -0.00002 -0.00002 2.10142 A96 2.10456 0.00000 0.00000 0.00003 0.00003 2.10459 A97 3.16614 -0.00000 0.00000 0.00001 0.00001 3.16615 A98 3.15246 0.00000 0.00000 0.00006 0.00006 3.15251 A99 3.13177 0.00001 0.00000 0.00007 0.00007 3.13184 A100 3.11693 0.00001 0.00000 0.00004 0.00004 3.11698 D1 -0.02844 -0.00000 0.00000 -0.00003 -0.00003 -0.02847 D2 3.13709 -0.00000 0.00000 -0.00003 -0.00003 3.13706 D3 3.11315 -0.00000 0.00000 -0.00003 -0.00003 3.11312 D4 -0.00450 -0.00000 0.00000 -0.00003 -0.00003 -0.00453 D5 -0.02844 -0.00000 0.00000 -0.00003 -0.00003 -0.02847 D6 3.13709 -0.00000 0.00000 -0.00003 -0.00003 3.13706 D7 3.11315 -0.00000 0.00000 -0.00003 -0.00003 3.11312 D8 -0.00450 -0.00000 0.00000 -0.00003 -0.00003 -0.00453 D9 0.05723 0.00000 0.00000 0.00006 0.00006 0.05729 D10 -3.04650 0.00000 0.00000 0.00018 0.00018 -3.04632 D11 -3.10855 0.00000 0.00000 0.00006 0.00006 -3.10849 D12 0.07090 0.00000 0.00000 0.00018 0.00018 0.07108 D13 0.98072 -0.00000 0.00000 -0.00020 -0.00020 0.98052 D14 -2.02744 -0.00000 0.00000 -0.00031 -0.00031 -2.02774 D15 -2.13651 -0.00000 0.00000 -0.00020 -0.00020 -2.13671 D16 1.13852 -0.00000 0.00000 -0.00030 -0.00030 1.13821 D17 -0.02876 -0.00000 0.00000 -0.00003 -0.00003 -0.02879 D18 3.11283 -0.00000 0.00000 -0.00003 -0.00003 3.11280 D19 3.07589 -0.00000 0.00000 -0.00015 -0.00015 3.07574 D20 -0.06571 -0.00000 0.00000 -0.00015 -0.00015 -0.06586 D21 -0.02876 -0.00000 0.00000 -0.00003 -0.00003 -0.02879 D22 3.07589 -0.00000 0.00000 -0.00015 -0.00015 3.07574 D23 3.11283 -0.00000 0.00000 -0.00003 -0.00003 3.11280 D24 -0.06571 -0.00000 0.00000 -0.00015 -0.00015 -0.06586 D25 0.05723 0.00000 0.00000 0.00006 0.00006 0.05729 D26 -3.10855 0.00000 0.00000 0.00006 0.00006 -3.10849 D27 -3.04650 0.00000 0.00000 0.00018 0.00018 -3.04632 D28 0.07090 0.00000 0.00000 0.00018 0.00018 0.07108 D29 -2.02744 -0.00000 0.00000 -0.00031 -0.00031 -2.02774 D30 0.98072 -0.00000 0.00000 -0.00020 -0.00020 0.98052 D31 1.13852 -0.00000 0.00000 -0.00030 -0.00030 1.13821 D32 -2.13651 -0.00000 0.00000 -0.00020 -0.00020 -2.13671 D33 -0.06090 0.00000 0.00000 0.00012 0.00012 -0.06078 D34 3.04652 0.00000 0.00000 0.00009 0.00009 3.04661 D35 -3.08812 0.00000 0.00000 0.00003 0.00003 -3.08808 D36 0.01930 0.00000 0.00000 -0.00000 -0.00000 0.01930 D37 -3.05073 -0.00000 0.00000 -0.00009 -0.00009 -3.05083 D38 0.12644 0.00000 0.00000 -0.00005 -0.00005 0.12639 D39 -0.02308 -0.00000 0.00000 -0.00000 -0.00000 -0.02308 D40 -3.12909 0.00000 0.00000 0.00003 0.00003 -3.12905 D41 3.12273 0.00000 0.00000 -0.00002 -0.00002 3.12271 D42 -0.01787 0.00000 0.00000 -0.00002 -0.00002 -0.01789 D43 0.01919 -0.00000 0.00000 0.00001 0.00001 0.01920 D44 -3.12141 -0.00000 0.00000 0.00002 0.00002 -3.12139 D45 -3.13180 -0.00000 0.00000 0.00001 0.00001 -3.13180 D46 -0.00817 -0.00000 0.00000 0.00001 0.00001 -0.00817 D47 -0.02120 -0.00000 0.00000 -0.00002 -0.00002 -0.02122 D48 3.10243 0.00000 0.00000 -0.00002 -0.00002 3.10241 D49 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D50 3.13817 -0.00000 0.00000 -0.00001 -0.00001 3.13816 D51 3.13611 0.00000 0.00000 -0.00000 -0.00000 3.13611 D52 -0.00440 -0.00000 0.00000 -0.00001 -0.00001 -0.00442 D53 -0.00829 -0.00000 0.00000 -0.00001 -0.00001 -0.00830 D54 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D55 3.13222 0.00000 0.00000 0.00000 0.00000 3.13222 D56 -0.00309 0.00000 0.00000 0.00001 0.00001 -0.00307 D57 0.00643 0.00000 0.00000 0.00000 0.00000 0.00644 D58 -3.12828 -0.00000 0.00000 0.00001 0.00001 -3.12827 D59 -3.14146 -0.00000 0.00000 -0.00001 -0.00001 -3.14147 D60 0.00701 -0.00000 0.00000 -0.00001 -0.00001 0.00700 D61 0.00787 0.00000 0.00000 0.00001 0.00001 0.00788 D62 -3.11011 -0.00000 0.00000 0.00001 0.00001 -3.11010 D63 -3.14059 0.00000 0.00000 0.00001 0.00001 -3.14058 D64 0.02462 -0.00000 0.00000 0.00001 0.00001 0.02463 D65 -0.00586 -0.00000 0.00000 -0.00001 -0.00001 -0.00587 D66 3.12782 -0.00000 0.00000 -0.00003 -0.00003 3.12779 D67 3.11425 0.00000 0.00000 -0.00001 -0.00001 3.11424 D68 -0.03526 0.00000 0.00000 -0.00003 -0.00003 -0.03529 D69 0.01777 0.00000 0.00000 0.00001 0.00001 0.01778 D70 3.12703 0.00000 0.00000 -0.00002 -0.00002 3.12700 D71 -3.11721 0.00000 0.00000 0.00002 0.00002 -3.11719 D72 -0.00796 0.00000 0.00000 -0.00001 -0.00001 -0.00796 D73 -3.13317 0.00000 0.00000 0.00003 0.00003 -3.13314 D74 0.00600 0.00000 0.00000 0.00003 0.00003 0.00603 D75 -0.00028 -0.00000 0.00000 0.00001 0.00001 -0.00027 D76 3.13890 0.00000 0.00000 0.00001 0.00001 3.13891 D77 3.11239 -0.00000 0.00000 -0.00004 -0.00004 3.11236 D78 -0.02646 -0.00000 0.00000 -0.00005 -0.00005 -0.02651 D79 0.01042 -0.00000 0.00000 0.00001 0.00001 0.01043 D80 -3.12843 -0.00000 0.00000 -0.00001 -0.00001 -3.12844 D81 -0.00497 -0.00000 0.00000 -0.00000 -0.00000 -0.00497 D82 3.13967 0.00000 0.00000 -0.00000 -0.00000 3.13967 D83 3.13391 0.00000 0.00000 0.00001 0.00001 3.13392 D84 -0.00463 0.00000 0.00000 0.00001 0.00001 -0.00462 D85 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D86 -3.14049 0.00000 0.00000 0.00001 0.00001 -3.14047 D87 3.13553 0.00000 0.00000 0.00000 0.00000 3.13553 D88 -0.00196 0.00000 0.00000 0.00001 0.00001 -0.00194 D89 0.00561 -0.00000 0.00000 -0.00000 -0.00000 0.00561 D90 -3.13356 -0.00000 0.00000 -0.00000 -0.00000 -3.13357 D91 -3.14010 -0.00000 0.00000 -0.00001 -0.00001 -3.14011 D92 0.00391 -0.00000 0.00000 -0.00002 -0.00002 0.00390 D93 0.12644 0.00000 0.00000 -0.00005 -0.00005 0.12639 D94 -3.05073 -0.00000 0.00000 -0.00009 -0.00009 -3.05083 D95 -3.12909 0.00000 0.00000 0.00003 0.00003 -3.12905 D96 -0.02308 -0.00000 0.00000 -0.00000 -0.00000 -0.02308 D97 3.04652 0.00000 0.00000 0.00009 0.00009 3.04661 D98 -0.06090 0.00000 0.00000 0.00012 0.00012 -0.06078 D99 0.01930 0.00000 0.00000 -0.00000 -0.00000 0.01930 D100 -3.08812 0.00000 0.00000 0.00003 0.00003 -3.08808 D101 3.11239 -0.00000 0.00000 -0.00004 -0.00004 3.11236 D102 -0.02646 -0.00000 0.00000 -0.00005 -0.00005 -0.02651 D103 0.01042 -0.00000 0.00000 0.00001 0.00001 0.01043 D104 -3.12843 -0.00000 0.00000 -0.00001 -0.00001 -3.12844 D105 -3.11721 0.00000 0.00000 0.00002 0.00002 -3.11719 D106 0.01777 0.00000 0.00000 0.00001 0.00001 0.01778 D107 -0.00796 0.00000 0.00000 -0.00001 -0.00001 -0.00796 D108 3.12703 0.00000 0.00000 -0.00002 -0.00002 3.12700 D109 -0.00497 -0.00000 0.00000 -0.00000 -0.00000 -0.00497 D110 3.13967 0.00000 0.00000 -0.00000 -0.00000 3.13967 D111 3.13391 0.00000 0.00000 0.00001 0.00001 3.13392 D112 -0.00463 0.00000 0.00000 0.00001 0.00001 -0.00462 D113 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D114 -3.14049 0.00000 0.00000 0.00001 0.00001 -3.14047 D115 3.13553 0.00000 0.00000 0.00000 0.00000 3.13553 D116 -0.00196 0.00000 0.00000 0.00001 0.00001 -0.00194 D117 0.00561 -0.00000 0.00000 -0.00000 -0.00000 0.00561 D118 -3.13356 -0.00000 0.00000 -0.00000 -0.00000 -3.13357 D119 -3.14010 -0.00000 0.00000 -0.00001 -0.00001 -3.14011 D120 0.00391 -0.00000 0.00000 -0.00002 -0.00002 0.00390 D121 -0.00028 -0.00000 0.00000 0.00001 0.00001 -0.00027 D122 -3.13317 0.00000 0.00000 0.00003 0.00003 -3.13314 D123 3.13890 0.00000 0.00000 0.00001 0.00001 3.13891 D124 0.00600 0.00000 0.00000 0.00003 0.00003 0.00603 D125 -0.00586 -0.00000 0.00000 -0.00001 -0.00001 -0.00587 D126 3.11425 0.00000 0.00000 -0.00001 -0.00001 3.11424 D127 3.12782 -0.00000 0.00000 -0.00003 -0.00003 3.12779 D128 -0.03526 0.00000 0.00000 -0.00003 -0.00003 -0.03529 D129 -0.00817 -0.00000 0.00000 0.00001 0.00001 -0.00817 D130 3.10243 0.00000 0.00000 -0.00002 -0.00002 3.10241 D131 -3.13180 -0.00000 0.00000 0.00001 0.00001 -3.13180 D132 -0.02120 -0.00000 0.00000 -0.00002 -0.00002 -0.02122 D133 -3.11011 -0.00000 0.00000 0.00001 0.00001 -3.11010 D134 0.02462 -0.00000 0.00000 0.00001 0.00001 0.02463 D135 0.00787 0.00000 0.00000 0.00001 0.00001 0.00788 D136 -3.14059 0.00000 0.00000 0.00001 0.00001 -3.14058 D137 3.12273 0.00000 0.00000 -0.00002 -0.00002 3.12271 D138 -0.01787 0.00000 0.00000 -0.00002 -0.00002 -0.01789 D139 0.01919 -0.00000 0.00000 0.00001 0.00001 0.01920 D140 -3.12141 -0.00000 0.00000 0.00002 0.00002 -3.12139 D141 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D142 3.13817 -0.00000 0.00000 -0.00001 -0.00001 3.13816 D143 3.13611 0.00000 0.00000 -0.00000 -0.00000 3.13611 D144 -0.00440 -0.00000 0.00000 -0.00001 -0.00001 -0.00442 D145 -0.00829 -0.00000 0.00000 -0.00001 -0.00001 -0.00830 D146 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D147 3.13222 0.00000 0.00000 0.00000 0.00000 3.13222 D148 -0.00309 0.00000 0.00000 0.00001 0.00001 -0.00307 D149 0.00643 0.00000 0.00000 0.00000 0.00000 0.00644 D150 -3.12828 -0.00000 0.00000 0.00001 0.00001 -3.12827 D151 -3.14146 -0.00000 0.00000 -0.00001 -0.00001 -3.14147 D152 0.00701 -0.00000 0.00000 -0.00001 -0.00001 0.00700 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001767 0.001800 YES RMS Displacement 0.000476 0.001200 YES Predicted change in Energy=-8.319014D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3902 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3902 -DE/DX = 0.0 ! ! R3 R(1,54) 1.0815 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4098 -DE/DX = 0.0 ! ! R5 R(2,33) 1.4092 -DE/DX = 0.0 ! ! R6 R(3,4) 1.393 -DE/DX = 0.0 ! ! R7 R(3,31) 1.4285 -DE/DX = 0.0 ! ! R8 R(4,5) 1.393 -DE/DX = 0.0 ! ! R9 R(4,30) 1.0815 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4098 -DE/DX = 0.0 ! ! R11 R(5,28) 1.4285 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4092 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4041 -DE/DX = 0.0 ! ! R14 R(7,15) 1.4025 -DE/DX = 0.0 ! ! R15 R(8,9) 1.3923 -DE/DX = 0.0 ! ! R16 R(8,13) 1.4126 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3901 -DE/DX = 0.0 ! ! R18 R(9,27) 1.0824 -DE/DX = 0.0 ! ! R19 R(10,11) 1.4017 -DE/DX = 0.0 ! ! R20 R(10,26) 1.0837 -DE/DX = 0.0 ! ! R21 R(11,12) 1.3884 -DE/DX = 0.0 ! ! R22 R(11,25) 1.0835 -DE/DX = 0.0 ! ! R23 R(12,13) 1.3963 -DE/DX = 0.0 ! ! R24 R(12,24) 1.0838 -DE/DX = 0.0 ! ! R25 R(13,14) 1.4472 -DE/DX = 0.0 ! ! R26 R(14,15) 1.4125 -DE/DX = 0.0 ! ! R27 R(14,19) 1.3964 -DE/DX = 0.0 ! ! R28 R(15,16) 1.3926 -DE/DX = 0.0 ! ! R29 R(16,17) 1.39 -DE/DX = 0.0 ! ! R30 R(16,23) 1.0824 -DE/DX = 0.0 ! ! R31 R(17,18) 1.402 -DE/DX = 0.0 ! ! R32 R(17,22) 1.0837 -DE/DX = 0.0 ! ! R33 R(18,19) 1.3885 -DE/DX = 0.0 ! ! R34 R(18,21) 1.0835 -DE/DX = 0.0 ! ! R35 R(19,20) 1.0838 -DE/DX = 0.0 ! ! R36 R(28,29) 1.1524 -DE/DX = 0.0 ! ! R37 R(31,32) 1.1524 -DE/DX = 0.0 ! ! R38 R(33,34) 1.4025 -DE/DX = 0.0 ! ! R39 R(33,41) 1.4041 -DE/DX = 0.0 ! ! R40 R(34,35) 1.3926 -DE/DX = 0.0 ! ! R41 R(34,39) 1.4125 -DE/DX = 0.0 ! ! R42 R(35,36) 1.39 -DE/DX = 0.0 ! ! R43 R(35,53) 1.0824 -DE/DX = 0.0 ! ! R44 R(36,37) 1.402 -DE/DX = 0.0 ! ! R45 R(36,52) 1.0837 -DE/DX = 0.0 ! ! R46 R(37,38) 1.3885 -DE/DX = 0.0 ! ! R47 R(37,51) 1.0835 -DE/DX = 0.0 ! ! R48 R(38,39) 1.3964 -DE/DX = 0.0 ! ! R49 R(38,50) 1.0838 -DE/DX = 0.0 ! ! R50 R(39,40) 1.4472 -DE/DX = 0.0 ! ! R51 R(40,41) 1.4126 -DE/DX = 0.0 ! ! R52 R(40,45) 1.3963 -DE/DX = 0.0 ! ! R53 R(41,42) 1.3923 -DE/DX = 0.0 ! ! R54 R(42,43) 1.3901 -DE/DX = 0.0 ! ! R55 R(42,49) 1.0824 -DE/DX = 0.0 ! ! R56 R(43,44) 1.4017 -DE/DX = 0.0 ! ! R57 R(43,48) 1.0837 -DE/DX = 0.0 ! ! R58 R(44,45) 1.3884 -DE/DX = 0.0 ! ! R59 R(44,47) 1.0835 -DE/DX = 0.0 ! ! R60 R(45,46) 1.0838 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.3035 -DE/DX = 0.0 ! ! A2 A(2,1,54) 119.3483 -DE/DX = 0.0 ! ! A3 A(6,1,54) 119.3483 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.1673 -DE/DX = 0.0 ! ! A5 A(1,2,33) 119.8965 -DE/DX = 0.0 ! ! A6 A(3,2,33) 120.9217 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.9836 -DE/DX = 0.0 ! ! A8 A(2,3,31) 121.2007 -DE/DX = 0.0 ! ! A9 A(4,3,31) 118.7811 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.2718 -DE/DX = 0.0 ! ! A11 A(3,4,30) 119.8641 -DE/DX = 0.0 ! ! A12 A(5,4,30) 119.8641 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.9836 -DE/DX = 0.0 ! ! A14 A(4,5,28) 118.7811 -DE/DX = 0.0 ! ! A15 A(6,5,28) 121.2007 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.1673 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.8965 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.9217 -DE/DX = 0.0 ! ! A19 A(6,7,8) 125.7975 -DE/DX = 0.0 ! ! A20 A(6,7,15) 125.4919 -DE/DX = 0.0 ! ! A21 A(8,7,15) 108.3558 -DE/DX = 0.0 ! ! A22 A(7,8,9) 129.5216 -DE/DX = 0.0 ! ! A23 A(7,8,13) 108.7264 -DE/DX = 0.0 ! ! A24 A(9,8,13) 121.7232 -DE/DX = 0.0 ! ! A25 A(8,9,10) 117.6257 -DE/DX = 0.0 ! ! A26 A(8,9,27) 121.8131 -DE/DX = 0.0 ! ! A27 A(10,9,27) 120.5611 -DE/DX = 0.0 ! ! A28 A(9,10,11) 121.4266 -DE/DX = 0.0 ! ! A29 A(9,10,26) 119.0601 -DE/DX = 0.0 ! ! A30 A(11,10,26) 119.5133 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.6335 -DE/DX = 0.0 ! ! A32 A(10,11,25) 119.5256 -DE/DX = 0.0 ! ! A33 A(12,11,25) 119.84 -DE/DX = 0.0 ! ! A34 A(11,12,13) 119.0124 -DE/DX = 0.0 ! ! A35 A(11,12,24) 120.5825 -DE/DX = 0.0 ! ! A36 A(13,12,24) 120.4039 -DE/DX = 0.0 ! ! A37 A(8,13,12) 119.5673 -DE/DX = 0.0 ! ! A38 A(8,13,14) 107.0688 -DE/DX = 0.0 ! ! A39 A(12,13,14) 133.3533 -DE/DX = 0.0 ! ! A40 A(13,14,15) 107.0388 -DE/DX = 0.0 ! ! A41 A(13,14,19) 133.3947 -DE/DX = 0.0 ! ! A42 A(15,14,19) 119.5651 -DE/DX = 0.0 ! ! A43 A(7,15,14) 108.7941 -DE/DX = 0.0 ! ! A44 A(7,15,16) 129.4097 -DE/DX = 0.0 ! ! A45 A(14,15,16) 121.765 -DE/DX = 0.0 ! ! A46 A(15,16,17) 117.5921 -DE/DX = 0.0 ! ! A47 A(15,16,23) 121.7037 -DE/DX = 0.0 ! ! A48 A(17,16,23) 120.704 -DE/DX = 0.0 ! ! A49 A(16,17,18) 121.4241 -DE/DX = 0.0 ! ! A50 A(16,17,22) 119.0739 -DE/DX = 0.0 ! ! A51 A(18,17,22) 119.5018 -DE/DX = 0.0 ! ! A52 A(17,18,19) 120.6593 -DE/DX = 0.0 ! ! A53 A(17,18,21) 119.5202 -DE/DX = 0.0 ! ! A54 A(19,18,21) 119.8201 -DE/DX = 0.0 ! ! A55 A(14,19,18) 118.9916 -DE/DX = 0.0 ! ! A56 A(14,19,20) 120.4329 -DE/DX = 0.0 ! ! A57 A(18,19,20) 120.5754 -DE/DX = 0.0 ! ! A58 A(2,33,34) 125.4919 -DE/DX = 0.0 ! ! A59 A(2,33,41) 125.7975 -DE/DX = 0.0 ! ! A60 A(34,33,41) 108.3558 -DE/DX = 0.0 ! ! A61 A(33,34,35) 129.4097 -DE/DX = 0.0 ! ! A62 A(33,34,39) 108.7941 -DE/DX = 0.0 ! ! A63 A(35,34,39) 121.765 -DE/DX = 0.0 ! ! A64 A(34,35,36) 117.5921 -DE/DX = 0.0 ! ! A65 A(34,35,53) 121.7037 -DE/DX = 0.0 ! ! A66 A(36,35,53) 120.704 -DE/DX = 0.0 ! ! A67 A(35,36,37) 121.4241 -DE/DX = 0.0 ! ! A68 A(35,36,52) 119.0739 -DE/DX = 0.0 ! ! A69 A(37,36,52) 119.5018 -DE/DX = 0.0 ! ! A70 A(36,37,38) 120.6593 -DE/DX = 0.0 ! ! A71 A(36,37,51) 119.5202 -DE/DX = 0.0 ! ! A72 A(38,37,51) 119.8201 -DE/DX = 0.0 ! ! A73 A(37,38,39) 118.9916 -DE/DX = 0.0 ! ! A74 A(37,38,50) 120.5754 -DE/DX = 0.0 ! ! A75 A(39,38,50) 120.4329 -DE/DX = 0.0 ! ! A76 A(34,39,38) 119.5651 -DE/DX = 0.0 ! ! A77 A(34,39,40) 107.0388 -DE/DX = 0.0 ! ! A78 A(38,39,40) 133.3947 -DE/DX = 0.0 ! ! A79 A(39,40,41) 107.0688 -DE/DX = 0.0 ! ! A80 A(39,40,45) 133.3533 -DE/DX = 0.0 ! ! A81 A(41,40,45) 119.5673 -DE/DX = 0.0 ! ! A82 A(33,41,40) 108.7264 -DE/DX = 0.0 ! ! A83 A(33,41,42) 129.5216 -DE/DX = 0.0 ! ! A84 A(40,41,42) 121.7232 -DE/DX = 0.0 ! ! A85 A(41,42,43) 117.6257 -DE/DX = 0.0 ! ! A86 A(41,42,49) 121.8131 -DE/DX = 0.0 ! ! A87 A(43,42,49) 120.5611 -DE/DX = 0.0 ! ! A88 A(42,43,44) 121.4266 -DE/DX = 0.0 ! ! A89 A(42,43,48) 119.0601 -DE/DX = 0.0 ! ! A90 A(44,43,48) 119.5133 -DE/DX = 0.0 ! ! A91 A(43,44,45) 120.6335 -DE/DX = 0.0 ! ! A92 A(43,44,47) 119.5256 -DE/DX = 0.0 ! ! A93 A(45,44,47) 119.84 -DE/DX = 0.0 ! ! A94 A(40,45,44) 119.0124 -DE/DX = 0.0 ! ! A95 A(40,45,46) 120.4039 -DE/DX = 0.0 ! ! A96 A(44,45,46) 120.5825 -DE/DX = 0.0 ! ! A97 L(5,28,29,8,-1) 181.4064 -DE/DX = 0.0 ! ! A98 L(3,31,32,37,-1) 180.6224 -DE/DX = 0.0 ! ! A99 L(5,28,29,8,-2) 179.4371 -DE/DX = 0.0 ! ! A100 L(3,31,32,37,-2) 178.5871 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.6296 -DE/DX = 0.0 ! ! D2 D(6,1,2,33) 179.7419 -DE/DX = 0.0 ! ! D3 D(54,1,2,3) 178.3704 -DE/DX = 0.0 ! ! D4 D(54,1,2,33) -0.2581 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.6296 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.7419 -DE/DX = 0.0 ! ! D7 D(54,1,6,5) 178.3704 -DE/DX = 0.0 ! ! D8 D(54,1,6,7) -0.2581 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 3.2791 -DE/DX = 0.0 ! ! D10 D(1,2,3,31) -174.5517 -DE/DX = 0.0 ! ! D11 D(33,2,3,4) -178.1068 -DE/DX = 0.0 ! ! D12 D(33,2,3,31) 4.0623 -DE/DX = 0.0 ! ! D13 D(1,2,33,34) 56.1913 -DE/DX = 0.0 ! ! D14 D(1,2,33,41) -116.1637 -DE/DX = 0.0 ! ! D15 D(3,2,33,34) -122.4128 -DE/DX = 0.0 ! ! D16 D(3,2,33,41) 65.2323 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -1.6478 -DE/DX = 0.0 ! ! D18 D(2,3,4,30) 178.3522 -DE/DX = 0.0 ! ! D19 D(31,3,4,5) 176.2353 -DE/DX = 0.0 ! ! D20 D(31,3,4,30) -3.7647 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.6478 -DE/DX = 0.0 ! ! D22 D(3,4,5,28) 176.2353 -DE/DX = 0.0 ! ! D23 D(30,4,5,6) 178.3522 -DE/DX = 0.0 ! ! D24 D(30,4,5,28) -3.7647 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 3.2791 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -178.1068 -DE/DX = 0.0 ! ! D27 D(28,5,6,1) -174.5517 -DE/DX = 0.0 ! ! D28 D(28,5,6,7) 4.0623 -DE/DX = 0.0 ! ! D29 D(1,6,7,8) -116.1637 -DE/DX = 0.0 ! ! D30 D(1,6,7,15) 56.1913 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) 65.2323 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) -122.4128 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) -3.4892 -DE/DX = 0.0 ! ! D34 D(6,7,8,13) 174.5529 -DE/DX = 0.0 ! ! D35 D(15,7,8,9) -176.936 -DE/DX = 0.0 ! ! D36 D(15,7,8,13) 1.106 -DE/DX = 0.0 ! ! D37 D(6,7,15,14) -174.7942 -DE/DX = 0.0 ! ! D38 D(6,7,15,16) 7.2446 -DE/DX = 0.0 ! ! D39 D(8,7,15,14) -1.3222 -DE/DX = 0.0 ! ! D40 D(8,7,15,16) -179.2834 -DE/DX = 0.0 ! ! D41 D(7,8,9,10) 178.9193 -DE/DX = 0.0 ! ! D42 D(7,8,9,27) -1.0238 -DE/DX = 0.0 ! ! D43 D(13,8,9,10) 1.0994 -DE/DX = 0.0 ! ! D44 D(13,8,9,27) -178.8436 -DE/DX = 0.0 ! ! D45 D(7,8,13,12) -179.4392 -DE/DX = 0.0 ! ! D46 D(7,8,13,14) -0.4683 -DE/DX = 0.0 ! ! D47 D(9,8,13,12) -1.2147 -DE/DX = 0.0 ! ! D48 D(9,8,13,14) 177.7561 -DE/DX = 0.0 ! ! D49 D(8,9,10,11) -0.258 -DE/DX = 0.0 ! ! D50 D(8,9,10,26) 179.8039 -DE/DX = 0.0 ! ! D51 D(27,9,10,11) 179.6858 -DE/DX = 0.0 ! ! D52 D(27,9,10,26) -0.2523 -DE/DX = 0.0 ! ! D53 D(9,10,11,12) -0.4748 -DE/DX = 0.0 ! ! D54 D(9,10,11,25) 179.8854 -DE/DX = 0.0 ! ! D55 D(26,10,11,12) 179.463 -DE/DX = 0.0 ! ! D56 D(26,10,11,25) -0.1769 -DE/DX = 0.0 ! ! D57 D(10,11,12,13) 0.3686 -DE/DX = 0.0 ! ! D58 D(10,11,12,24) -179.2372 -DE/DX = 0.0 ! ! D59 D(25,11,12,13) -179.9926 -DE/DX = 0.0 ! ! D60 D(25,11,12,24) 0.4015 -DE/DX = 0.0 ! ! D61 D(11,12,13,8) 0.4508 -DE/DX = 0.0 ! ! D62 D(11,12,13,14) -178.1962 -DE/DX = 0.0 ! ! D63 D(24,12,13,8) -179.9426 -DE/DX = 0.0 ! ! D64 D(24,12,13,14) 1.4104 -DE/DX = 0.0 ! ! D65 D(8,13,14,15) -0.3358 -DE/DX = 0.0 ! ! D66 D(8,13,14,19) 179.2109 -DE/DX = 0.0 ! ! D67 D(12,13,14,15) 178.4332 -DE/DX = 0.0 ! ! D68 D(12,13,14,19) -2.0201 -DE/DX = 0.0 ! ! D69 D(13,14,15,7) 1.0182 -DE/DX = 0.0 ! ! D70 D(13,14,15,16) 179.1655 -DE/DX = 0.0 ! ! D71 D(19,14,15,7) -178.6031 -DE/DX = 0.0 ! ! D72 D(19,14,15,16) -0.4558 -DE/DX = 0.0 ! ! D73 D(13,14,19,18) -179.5176 -DE/DX = 0.0 ! ! D74 D(13,14,19,20) 0.3439 -DE/DX = 0.0 ! ! D75 D(15,14,19,18) -0.0159 -DE/DX = 0.0 ! ! D76 D(15,14,19,20) 179.8456 -DE/DX = 0.0 ! ! D77 D(7,15,16,17) 178.3269 -DE/DX = 0.0 ! ! D78 D(7,15,16,23) -1.516 -DE/DX = 0.0 ! ! D79 D(14,15,16,17) 0.5972 -DE/DX = 0.0 ! ! D80 D(14,15,16,23) -179.2457 -DE/DX = 0.0 ! ! D81 D(15,16,17,18) -0.2848 -DE/DX = 0.0 ! ! D82 D(15,16,17,22) 179.8899 -DE/DX = 0.0 ! ! D83 D(23,16,17,18) 179.5598 -DE/DX = 0.0 ! ! D84 D(23,16,17,22) -0.2655 -DE/DX = 0.0 ! ! D85 D(16,17,18,19) -0.1718 -DE/DX = 0.0 ! ! D86 D(16,17,18,21) -179.9366 -DE/DX = 0.0 ! ! D87 D(22,17,18,19) 179.6528 -DE/DX = 0.0 ! ! D88 D(22,17,18,21) -0.1121 -DE/DX = 0.0 ! ! D89 D(17,18,19,14) 0.3214 -DE/DX = 0.0 ! ! D90 D(17,18,19,20) -179.5399 -DE/DX = 0.0 ! ! D91 D(21,18,19,14) -179.9144 -DE/DX = 0.0 ! ! D92 D(21,18,19,20) 0.2243 -DE/DX = 0.0 ! ! D93 D(2,33,34,35) 7.2446 -DE/DX = 0.0 ! ! D94 D(2,33,34,39) -174.7942 -DE/DX = 0.0 ! ! D95 D(41,33,34,35) -179.2834 -DE/DX = 0.0 ! ! D96 D(41,33,34,39) -1.3222 -DE/DX = 0.0 ! ! D97 D(2,33,41,40) 174.5529 -DE/DX = 0.0 ! ! D98 D(2,33,41,42) -3.4892 -DE/DX = 0.0 ! ! D99 D(34,33,41,40) 1.106 -DE/DX = 0.0 ! ! D100 D(34,33,41,42) -176.936 -DE/DX = 0.0 ! ! D101 D(33,34,35,36) 178.3269 -DE/DX = 0.0 ! ! D102 D(33,34,35,53) -1.516 -DE/DX = 0.0 ! ! D103 D(39,34,35,36) 0.5972 -DE/DX = 0.0 ! ! D104 D(39,34,35,53) -179.2457 -DE/DX = 0.0 ! ! D105 D(33,34,39,38) -178.6031 -DE/DX = 0.0 ! ! D106 D(33,34,39,40) 1.0182 -DE/DX = 0.0 ! ! D107 D(35,34,39,38) -0.4558 -DE/DX = 0.0 ! ! D108 D(35,34,39,40) 179.1655 -DE/DX = 0.0 ! ! D109 D(34,35,36,37) -0.2848 -DE/DX = 0.0 ! ! D110 D(34,35,36,52) 179.8899 -DE/DX = 0.0 ! ! D111 D(53,35,36,37) 179.5598 -DE/DX = 0.0 ! ! D112 D(53,35,36,52) -0.2655 -DE/DX = 0.0 ! ! D113 D(35,36,37,38) -0.1718 -DE/DX = 0.0 ! ! D114 D(35,36,37,51) -179.9366 -DE/DX = 0.0 ! ! D115 D(52,36,37,38) 179.6528 -DE/DX = 0.0 ! ! D116 D(52,36,37,51) -0.1121 -DE/DX = 0.0 ! ! D117 D(36,37,38,39) 0.3214 -DE/DX = 0.0 ! ! D118 D(36,37,38,50) -179.5399 -DE/DX = 0.0 ! ! D119 D(51,37,38,39) -179.9144 -DE/DX = 0.0 ! ! D120 D(51,37,38,50) 0.2243 -DE/DX = 0.0 ! ! D121 D(37,38,39,34) -0.0159 -DE/DX = 0.0 ! ! D122 D(37,38,39,40) -179.5176 -DE/DX = 0.0 ! ! D123 D(50,38,39,34) 179.8456 -DE/DX = 0.0 ! ! D124 D(50,38,39,40) 0.3439 -DE/DX = 0.0 ! ! D125 D(34,39,40,41) -0.3358 -DE/DX = 0.0 ! ! D126 D(34,39,40,45) 178.4332 -DE/DX = 0.0 ! ! D127 D(38,39,40,41) 179.2109 -DE/DX = 0.0 ! ! D128 D(38,39,40,45) -2.0201 -DE/DX = 0.0 ! ! D129 D(39,40,41,33) -0.4683 -DE/DX = 0.0 ! ! D130 D(39,40,41,42) 177.7561 -DE/DX = 0.0 ! ! D131 D(45,40,41,33) -179.4392 -DE/DX = 0.0 ! ! D132 D(45,40,41,42) -1.2147 -DE/DX = 0.0 ! ! D133 D(39,40,45,44) -178.1962 -DE/DX = 0.0 ! ! D134 D(39,40,45,46) 1.4104 -DE/DX = 0.0 ! ! D135 D(41,40,45,44) 0.4508 -DE/DX = 0.0 ! ! D136 D(41,40,45,46) -179.9426 -DE/DX = 0.0 ! ! D137 D(33,41,42,43) 178.9193 -DE/DX = 0.0 ! ! D138 D(33,41,42,49) -1.0238 -DE/DX = 0.0 ! ! D139 D(40,41,42,43) 1.0994 -DE/DX = 0.0 ! ! D140 D(40,41,42,49) -178.8436 -DE/DX = 0.0 ! ! D141 D(41,42,43,44) -0.258 -DE/DX = 0.0 ! ! D142 D(41,42,43,48) 179.8039 -DE/DX = 0.0 ! ! D143 D(49,42,43,44) 179.6858 -DE/DX = 0.0 ! ! D144 D(49,42,43,48) -0.2523 -DE/DX = 0.0 ! ! D145 D(42,43,44,45) -0.4748 -DE/DX = 0.0 ! ! D146 D(42,43,44,47) 179.8854 -DE/DX = 0.0 ! ! D147 D(48,43,44,45) 179.463 -DE/DX = 0.0 ! ! D148 D(48,43,44,47) -0.1769 -DE/DX = 0.0 ! ! D149 D(43,44,45,40) 0.3686 -DE/DX = 0.0 ! ! D150 D(43,44,45,46) -179.2372 -DE/DX = 0.0 ! ! D151 D(47,44,45,40) -179.9926 -DE/DX = 0.0 ! ! D152 D(47,44,45,46) 0.4015 -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 0.203565D+01 0.517411D+01 0.172590D+02 x -0.177865D+01 -0.452089D+01 -0.150801D+02 y -0.410253D-01 -0.104276D+00 -0.347827D+00 z -0.989238D+00 -0.251439D+01 -0.838711D+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 0.643605D+03 0.953725D+02 0.106116D+03 aniso 0.217736D+03 0.322652D+02 0.358999D+02 xx 0.611584D+03 0.906274D+02 0.100837D+03 yx -0.479916D+02 -0.711162D+01 -0.791275D+01 yy 0.627581D+03 0.929980D+02 0.103474D+03 zx -0.681717D+02 -0.101020D+02 -0.112400D+02 zy 0.840073D+02 0.124486D+02 0.138509D+02 zz 0.691651D+03 0.102492D+03 0.114038D+03 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00000000 -0.00000000 0.01410188 6 -2.28754857 0.10294044 -1.27344746 6 -2.27663072 0.16867074 -3.93674835 6 -0.00000000 -0.00000000 -5.24755329 6 2.27663071 -0.16867075 -3.93674835 6 2.28754857 -0.10294045 -1.27344746 7 4.57410407 -0.19542588 0.08827701 6 6.47398616 1.65652513 0.05885345 6 6.62862011 3.87439030 -1.34817407 6 8.72674563 5.41026838 -0.97439254 6 10.61969955 4.76395313 0.76199689 6 10.43873688 2.56359669 2.17968036 6 8.34690375 0.99131657 1.84085774 6 7.54491040 -1.34525857 3.01400404 6 5.20547585 -2.00996555 1.91406076 6 3.92162275 -4.20036920 2.60643495 6 5.01297965 -5.71860228 4.45142229 6 7.32771791 -5.08238372 5.57238919 6 8.60584893 -2.90469273 4.85940289 1 10.40194964 -2.42261384 5.71762847 1 8.12648184 -6.30929282 7.00373818 1 4.05089923 -7.43229882 5.02715416 1 2.14000222 -4.71962152 1.74598244 1 11.89180643 2.07709185 3.53861294 1 12.23209708 6.00228489 1.00433222 1 8.89469384 7.14416189 -2.05101695 1 5.17773803 4.40395499 -2.68914397 6 4.56156282 -0.49373155 -5.33695740 7 6.37765853 -0.79298604 -6.50083246 1 -0.00000000 -0.00000000 -7.29129677 6 -4.56156282 0.49373154 -5.33695740 7 -6.37765853 0.79298604 -6.50083246 7 -4.57410407 0.19542588 0.08827701 6 -5.20547585 2.00996554 1.91406076 6 -3.92162275 4.20036920 2.60643495 6 -5.01297966 5.71860227 4.45142229 6 -7.32771791 5.08238371 5.57238919 6 -8.60584893 2.90469273 4.85940289 6 -7.54491041 1.34525856 3.01400404 6 -8.34690376 -0.99131657 1.84085774 6 -6.47398617 -1.65652514 0.05885345 6 -6.62862012 -3.87439030 -1.34817407 6 -8.72674563 -5.41026839 -0.97439254 6 -10.61969956 -4.76395314 0.76199689 6 -10.43873688 -2.56359670 2.17968036 1 -11.89180643 -2.07709186 3.53861294 1 -12.23209709 -6.00228489 1.00433222 1 -8.89469385 -7.14416190 -2.05101695 1 -5.17773804 -4.40395499 -2.68914397 1 -10.40194964 2.42261383 5.71762847 1 -8.12648184 6.30929281 7.00373818 1 -4.05089924 7.43229882 5.02715416 1 -2.14000222 4.71962151 1.74598244 1 -0.00000000 -0.00000000 2.05780514 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.203565D+01 0.517411D+01 0.172590D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.203565D+01 0.517411D+01 0.172590D+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 0.643605D+03 0.953725D+02 0.106116D+03 aniso 0.217736D+03 0.322652D+02 0.358999D+02 xx 0.732930D+03 0.108609D+03 0.120844D+03 yx 0.955141D+02 0.141537D+02 0.157481D+02 yy 0.625325D+03 0.926635D+02 0.103102D+03 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.572562D+03 0.848449D+02 0.944027D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-45\Freq\RB3LYP\6-311+G(2d,p)\C32H18N4\PLAMPKIN\21-A ug-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\2CzIPN_C2\\0,1\C,-0.0065202726,-0.0001503911,-0.003626 3932\C,0.0008587104,-0.0265328986,1.3862652274\C,1.2355080578,-0.03297 15187,2.0668040824\C,2.4263063749,0.0559636007,1.3494440194\C,2.404953 3521,0.1169400282,-0.0420808533\C,1.1767467417,0.0536947799,-0.7313138 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MOST BUREAUCRACIES FUNCTION LIKE A SEPTIC TANK. THE LARGE CHUNKS RISE TO THE TOP. Job cpu time: 1 days 21 hours 45 minutes 4.9 seconds. Elapsed time: 0 days 1 hours 26 minutes 21.1 seconds. File lengths (MBytes): RWF= 3335 Int= 0 D2E= 0 Chk= 109 Scr= 1 Normal termination of Gaussian 16 at Thu Aug 21 16:29:11 2025.